Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343583/Gau-26417.inp" -scrdir="/scratch/7343583/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 26428. 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 25-Aug-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-ts19.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 6 0.60189 2.32852 0.30899 1 0.09967 2.62444 -0.61673 1 0.02606 2.7193 1.15626 1 1.5942 2.7891 0.32748 6 0.73745 0.81737 0.41544 1 1.37469 0.55806 1.26438 6 -0.58014 0.01169 0.48334 1 -0.8765 -0.12923 1.53233 6 -1.75336 0.55845 -0.3303 1 -1.44878 0.64876 -1.38071 1 -1.96667 1.57223 0.02954 6 -3.0223 -0.29743 -0.21755 1 -3.34419 -0.39295 0.82722 1 -3.84238 0.16434 -0.77878 1 -2.86398 -1.3041 -0.61494 8 1.45575 0.34857 -0.77814 8 2.38235 -0.61278 -0.41874 1 1.68599 -1.41734 0.10521 8 -0.33207 -1.31368 -0.08683 8 0.70155 -1.96515 0.55736 Add virtual bond connecting atoms H18 and O17 Dist= 2.24D+00. Add virtual bond connecting atoms H18 and O20 Dist= 2.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.094 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0964 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0941 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.521 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0927 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5459 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4698 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0991 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5289 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.464 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0974 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0967 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5347 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0974 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0958 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0938 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3827 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.1861 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.2139 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3812 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.4456 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4689 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.6475 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.2534 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.2944 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.6463 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.0071 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 116.4182 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 107.6755 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.8304 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 105.6772 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 106.6167 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.7891 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 116.3784 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 108.0772 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.2951 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 107.5367 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 104.2719 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 109.0173 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.7716 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.3255 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.9758 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.2238 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.304 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.1617 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.2527 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.5234 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.7441 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.9528 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.0647 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 109.7656 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.1281 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 161.2207 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 111.8493 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 102.7272 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 171.2175 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -63.0492 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 56.5184 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -68.1378 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 57.5955 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 177.1631 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 50.9802 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 176.7135 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -63.7189 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -91.3271 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 34.8232 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 151.653 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 34.4951 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 160.6454 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -82.5248 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 148.5361 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -85.3135 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 31.5162 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 137.9688 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 20.4266 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -96.4106 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 56.5983 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -59.1724 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) 179.7466 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -177.5052 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 66.7241 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -54.3569 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) -62.3189 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -178.0896 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) 60.8294 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) 56.5 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) -61.9664 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) -179.0782 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 57.8539 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) 177.2714 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -62.6745 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -179.6649 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -60.2474 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 59.8067 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -62.3599 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 57.0576 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 177.1117 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 57.6158 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) -2.3241 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) 19.9344 calculate D2E/DX2 analytically ! ! D46 D(7,19,20,18) -76.7145 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 111 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601886 2.328525 0.308993 2 1 0 0.099667 2.624437 -0.616734 3 1 0 0.026060 2.719300 1.156257 4 1 0 1.594200 2.789102 0.327483 5 6 0 0.737454 0.817371 0.415438 6 1 0 1.374685 0.558057 1.264381 7 6 0 -0.580137 0.011694 0.483341 8 1 0 -0.876497 -0.129229 1.532327 9 6 0 -1.753355 0.558445 -0.330298 10 1 0 -1.448779 0.648764 -1.380712 11 1 0 -1.966665 1.572228 0.029544 12 6 0 -3.022302 -0.297426 -0.217552 13 1 0 -3.344192 -0.392946 0.827218 14 1 0 -3.842384 0.164338 -0.778777 15 1 0 -2.863981 -1.304099 -0.614936 16 8 0 1.455749 0.348571 -0.778136 17 8 0 2.382349 -0.612780 -0.418739 18 1 0 1.685990 -1.417343 0.105213 19 8 0 -0.332070 -1.313676 -0.086831 20 8 0 0.701550 -1.965147 0.557356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093964 0.000000 3 H 1.096420 1.777052 0.000000 4 H 1.094148 1.775469 1.775050 0.000000 5 C 1.520952 2.176612 2.161534 2.151621 0.000000 6 H 2.155120 3.071513 2.549794 2.429717 1.092708 7 C 2.606776 2.915257 2.855069 3.530726 1.545889 8 H 3.118127 3.626849 3.011670 4.009071 2.179066 9 C 3.014803 2.789993 3.169457 4.076105 2.612909 10 H 3.143553 2.623858 3.591446 4.093739 2.834466 11 H 2.692124 2.407187 2.560510 3.774826 2.833899 12 C 4.506396 4.294569 4.503387 5.579947 3.972306 13 H 4.821462 4.801017 4.599233 5.896005 4.277179 14 H 5.061471 4.649528 5.023649 6.137560 4.777815 15 H 5.105079 4.921037 5.260913 6.125180 4.304955 16 O 2.414777 2.654162 3.377313 2.682863 1.469810 17 O 3.514387 3.966032 4.374411 3.570830 2.333851 18 H 3.904912 4.401547 4.579506 4.213313 2.447429 19 O 3.780817 3.996990 4.235377 4.551369 2.436702 20 O 4.302004 4.775461 4.770641 4.842783 2.786366 6 7 8 9 10 6 H 0.000000 7 C 2.174825 0.000000 8 H 2.368961 1.099118 0.000000 9 C 3.511073 1.528851 2.170518 0.000000 10 H 3.869973 2.152926 3.068970 1.097403 0.000000 11 H 3.703780 2.136272 2.518289 1.096697 1.763466 12 C 4.718206 2.559487 2.773959 1.534749 2.173520 13 H 4.833562 2.814602 2.579970 2.185349 3.090745 14 H 5.616700 3.501214 3.771454 2.172670 2.515221 15 H 4.996574 2.855428 3.152959 2.187139 2.530392 16 O 2.054831 2.418603 3.317515 3.246992 2.981526 17 O 2.284543 3.159120 3.828911 4.299260 4.146616 18 H 2.311447 2.705635 3.203472 3.990301 4.037765 19 O 2.870918 1.463981 2.078699 2.363084 2.602372 20 O 2.705467 2.357138 2.609865 3.630841 3.900327 11 12 13 14 15 11 H 0.000000 12 C 2.161257 0.000000 13 H 2.528987 1.097398 0.000000 14 H 2.480697 1.095780 1.771435 0.000000 15 H 3.081199 1.093787 1.772177 1.772124 0.000000 16 O 3.723251 4.559003 5.115315 5.301335 4.627961 17 O 4.887652 5.417580 5.864640 6.283378 5.295318 18 H 4.720715 4.850403 5.183957 5.817738 4.608001 19 O 3.318718 2.878750 3.279651 3.871126 2.586418 20 O 4.462172 4.153173 4.348870 5.193004 3.811071 16 17 18 19 20 16 O 0.000000 17 O 1.382733 0.000000 18 H 1.987906 1.186070 0.000000 19 O 2.537176 2.823028 2.029826 0.000000 20 O 2.775905 2.367856 1.213938 1.381217 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 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 6 0 0.601886 2.328525 0.308993 2 1 0 0.099667 2.624437 -0.616734 3 1 0 0.026060 2.719300 1.156257 4 1 0 1.594200 2.789102 0.327483 5 6 0 0.737454 0.817371 0.415438 6 1 0 1.374685 0.558057 1.264381 7 6 0 -0.580137 0.011694 0.483341 8 1 0 -0.876497 -0.129229 1.532327 9 6 0 -1.753355 0.558445 -0.330298 10 1 0 -1.448779 0.648764 -1.380712 11 1 0 -1.966665 1.572228 0.029544 12 6 0 -3.022302 -0.297426 -0.217552 13 1 0 -3.344192 -0.392946 0.827218 14 1 0 -3.842384 0.164339 -0.778777 15 1 0 -2.863981 -1.304099 -0.614936 16 8 0 1.455749 0.348571 -0.778136 17 8 0 2.382349 -0.612780 -0.418739 18 1 0 1.685990 -1.417343 0.105213 19 8 0 -0.332070 -1.313676 -0.086831 20 8 0 0.701550 -1.965147 0.557356 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1153795 1.3351278 0.9224167 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.8980727864 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 514.8861347979 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.77D-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. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -497.828465056 A.U. after 23 cycles NFock= 23 Conv=0.76D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.78671261D+02 **** Warning!!: The largest beta MO coefficient is 0.73201257D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.76D-01 1.15D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 5.48D-03 1.84D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 2.88D-04 3.22D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 5.73D-06 4.08D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 7.98D-08 2.92D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.12D-09 3.05D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.58D-11 2.84D-07. 44 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.82D-13 2.65D-08. 25 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.64D-14 7.90D-09. 17 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.46D-14 5.01D-09. 14 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.01D-14 7.06D-09. 7 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 6.90D-15 4.87D-09. 7 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.22D-14 4.79D-09. 7 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 7.58D-15 4.01D-09. 7 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 2.99D-14 8.65D-09. 7 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 1.38D-14 5.46D-09. 7 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 2.96D-14 9.37D-09. 7 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 8.49D-15 3.82D-09. 7 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 1.53D-14 6.38D-09. 3 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 6.56D-15 4.79D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 558 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35608 -19.35331 -19.32740 -19.32288 -10.37024 Alpha occ. eigenvalues -- -10.36858 -10.30773 -10.30585 -10.28762 -1.27936 Alpha occ. eigenvalues -- -1.24836 -1.03410 -0.97771 -0.90061 -0.86293 Alpha occ. eigenvalues -- -0.79856 -0.73840 -0.68596 -0.67016 -0.61685 Alpha occ. eigenvalues -- -0.60235 -0.57831 -0.56955 -0.53894 -0.53035 Alpha occ. eigenvalues -- -0.52273 -0.50332 -0.49974 -0.49526 -0.47600 Alpha occ. eigenvalues -- -0.46374 -0.44184 -0.42745 -0.40461 -0.38646 Alpha occ. eigenvalues -- -0.37186 -0.35849 Alpha virt. eigenvalues -- 0.02475 0.03281 0.03529 0.04443 0.05346 Alpha virt. eigenvalues -- 0.05468 0.05765 0.06258 0.07224 0.07619 Alpha virt. eigenvalues -- 0.07891 0.09783 0.09952 0.10352 0.11053 Alpha virt. eigenvalues -- 0.11180 0.11556 0.12128 0.12663 0.12999 Alpha virt. eigenvalues -- 0.13291 0.13860 0.13926 0.14586 0.15086 Alpha virt. eigenvalues -- 0.15561 0.15971 0.16214 0.16394 0.17286 Alpha virt. eigenvalues -- 0.17897 0.18872 0.19604 0.20149 0.20666 Alpha virt. eigenvalues -- 0.20763 0.21298 0.21837 0.22396 0.22454 Alpha virt. eigenvalues -- 0.22676 0.23675 0.23824 0.25125 0.25432 Alpha virt. eigenvalues -- 0.25526 0.26637 0.27018 0.27605 0.28017 Alpha virt. eigenvalues -- 0.28376 0.28829 0.29511 0.30051 0.30813 Alpha virt. eigenvalues -- 0.31142 0.31519 0.31717 0.32485 0.32583 Alpha virt. eigenvalues -- 0.33414 0.34639 0.34931 0.35256 0.35704 Alpha virt. eigenvalues -- 0.36089 0.36264 0.36832 0.37301 0.37460 Alpha virt. eigenvalues -- 0.38096 0.38357 0.39121 0.39700 0.40167 Alpha virt. eigenvalues -- 0.40463 0.41144 0.41430 0.41685 0.42079 Alpha virt. eigenvalues -- 0.42393 0.43228 0.44253 0.44316 0.44648 Alpha virt. eigenvalues -- 0.45205 0.45549 0.46129 0.46377 0.46829 Alpha virt. eigenvalues -- 0.47671 0.48122 0.49100 0.49984 0.50398 Alpha virt. eigenvalues -- 0.50760 0.50984 0.51631 0.52059 0.52305 Alpha virt. eigenvalues -- 0.53295 0.53592 0.54174 0.54288 0.54977 Alpha virt. eigenvalues -- 0.55489 0.56435 0.56806 0.58015 0.58329 Alpha virt. eigenvalues -- 0.58786 0.59354 0.59921 0.60481 0.60895 Alpha virt. eigenvalues -- 0.61830 0.62853 0.63131 0.63500 0.64504 Alpha virt. eigenvalues -- 0.65207 0.65488 0.66168 0.67067 0.67956 Alpha virt. eigenvalues -- 0.69150 0.70380 0.71500 0.73053 0.74008 Alpha virt. eigenvalues -- 0.74333 0.74753 0.75024 0.75968 0.76994 Alpha virt. eigenvalues -- 0.77439 0.78637 0.79511 0.79879 0.80684 Alpha virt. eigenvalues -- 0.80994 0.81259 0.82349 0.82785 0.83386 Alpha virt. eigenvalues -- 0.84173 0.84618 0.85222 0.85572 0.86404 Alpha virt. eigenvalues -- 0.86977 0.87482 0.87881 0.88414 0.89316 Alpha virt. eigenvalues -- 0.90039 0.90478 0.90837 0.91703 0.92178 Alpha virt. eigenvalues -- 0.92836 0.93810 0.94342 0.94740 0.94969 Alpha virt. eigenvalues -- 0.95880 0.96353 0.96851 0.97971 0.98341 Alpha virt. eigenvalues -- 0.99069 1.00009 1.00420 1.00872 1.01486 Alpha virt. eigenvalues -- 1.02268 1.03034 1.03338 1.03740 1.04708 Alpha virt. eigenvalues -- 1.05168 1.05994 1.06652 1.07892 1.08611 Alpha virt. eigenvalues -- 1.08957 1.09741 1.10083 1.11098 1.11674 Alpha virt. eigenvalues -- 1.12155 1.13288 1.13862 1.14527 1.14834 Alpha virt. eigenvalues -- 1.15378 1.16850 1.17492 1.18304 1.19009 Alpha virt. eigenvalues -- 1.19903 1.21133 1.22406 1.22539 1.22869 Alpha virt. eigenvalues -- 1.23778 1.24538 1.24968 1.26285 1.26439 Alpha virt. eigenvalues -- 1.27426 1.28101 1.28429 1.29901 1.30586 Alpha virt. eigenvalues -- 1.31135 1.31285 1.32885 1.33227 1.33583 Alpha virt. eigenvalues -- 1.36420 1.37292 1.37329 1.38286 1.39029 Alpha virt. eigenvalues -- 1.40099 1.40340 1.40929 1.41664 1.43018 Alpha virt. eigenvalues -- 1.43228 1.44445 1.45414 1.46000 1.46538 Alpha virt. eigenvalues -- 1.47796 1.47955 1.50005 1.50592 1.51487 Alpha virt. eigenvalues -- 1.51839 1.53347 1.53858 1.53994 1.54768 Alpha virt. eigenvalues -- 1.55517 1.55915 1.56484 1.56700 1.57658 Alpha virt. eigenvalues -- 1.57798 1.59115 1.59333 1.60267 1.60429 Alpha virt. eigenvalues -- 1.61327 1.61955 1.62966 1.63702 1.64249 Alpha virt. eigenvalues -- 1.65253 1.65909 1.66507 1.67073 1.68147 Alpha virt. eigenvalues -- 1.68710 1.69906 1.70552 1.71507 1.72149 Alpha virt. eigenvalues -- 1.72956 1.73920 1.74802 1.75324 1.75931 Alpha virt. eigenvalues -- 1.76566 1.77853 1.78760 1.79613 1.80254 Alpha virt. eigenvalues -- 1.81517 1.81843 1.82393 1.83505 1.84275 Alpha virt. eigenvalues -- 1.85146 1.86467 1.87603 1.88420 1.89688 Alpha virt. eigenvalues -- 1.90681 1.91144 1.92731 1.93493 1.95569 Alpha virt. eigenvalues -- 1.96485 1.97517 1.98013 1.98134 2.00224 Alpha virt. eigenvalues -- 2.00874 2.01908 2.02286 2.03764 2.06834 Alpha virt. eigenvalues -- 2.07314 2.09117 2.09535 2.10351 2.11103 Alpha virt. eigenvalues -- 2.11280 2.12689 2.13636 2.16072 2.17104 Alpha virt. eigenvalues -- 2.17323 2.18422 2.18887 2.20036 2.20846 Alpha virt. eigenvalues -- 2.21094 2.22948 2.23964 2.24770 2.25862 Alpha virt. eigenvalues -- 2.27516 2.28614 2.28963 2.29624 2.31212 Alpha virt. eigenvalues -- 2.33715 2.34213 2.35641 2.36042 2.36454 Alpha virt. eigenvalues -- 2.39543 2.40630 2.41266 2.43052 2.45298 Alpha virt. eigenvalues -- 2.45636 2.47260 2.47665 2.50256 2.51581 Alpha virt. eigenvalues -- 2.53014 2.53673 2.56299 2.58399 2.59651 Alpha virt. eigenvalues -- 2.60893 2.62456 2.63260 2.65667 2.67949 Alpha virt. eigenvalues -- 2.69130 2.70764 2.71952 2.72921 2.76627 Alpha virt. eigenvalues -- 2.77203 2.80306 2.82587 2.83874 2.85350 Alpha virt. eigenvalues -- 2.87121 2.89539 2.90733 2.91810 2.95405 Alpha virt. eigenvalues -- 2.96683 2.98821 2.99358 3.03064 3.04049 Alpha virt. eigenvalues -- 3.06174 3.07538 3.09615 3.12569 3.13494 Alpha virt. eigenvalues -- 3.15633 3.17458 3.18913 3.21686 3.23178 Alpha virt. eigenvalues -- 3.24100 3.25103 3.25922 3.27059 3.27582 Alpha virt. eigenvalues -- 3.28838 3.31825 3.32520 3.34549 3.35100 Alpha virt. eigenvalues -- 3.36974 3.37909 3.40166 3.41739 3.44029 Alpha virt. eigenvalues -- 3.44795 3.45491 3.46998 3.47440 3.49159 Alpha virt. eigenvalues -- 3.50490 3.51068 3.52399 3.53310 3.53782 Alpha virt. eigenvalues -- 3.54857 3.56749 3.57352 3.57818 3.59512 Alpha virt. eigenvalues -- 3.60971 3.61858 3.62941 3.65320 3.66109 Alpha virt. eigenvalues -- 3.67441 3.68715 3.70554 3.71380 3.73020 Alpha virt. eigenvalues -- 3.73947 3.74818 3.76685 3.77283 3.79235 Alpha virt. eigenvalues -- 3.79807 3.80376 3.82359 3.82705 3.86210 Alpha virt. eigenvalues -- 3.86953 3.89676 3.91276 3.93740 3.94521 Alpha virt. eigenvalues -- 3.95131 3.97363 3.97526 3.98453 3.99650 Alpha virt. eigenvalues -- 4.00753 4.02250 4.03449 4.04417 4.05208 Alpha virt. eigenvalues -- 4.07100 4.07236 4.08439 4.10272 4.11057 Alpha virt. eigenvalues -- 4.12046 4.14404 4.15461 4.16804 4.17206 Alpha virt. eigenvalues -- 4.17416 4.19522 4.20986 4.23753 4.24266 Alpha virt. eigenvalues -- 4.26136 4.27033 4.31496 4.31865 4.32606 Alpha virt. eigenvalues -- 4.34194 4.35246 4.35320 4.39232 4.41601 Alpha virt. eigenvalues -- 4.43474 4.44315 4.44753 4.45157 4.48829 Alpha virt. eigenvalues -- 4.49431 4.50486 4.52409 4.54522 4.56524 Alpha virt. eigenvalues -- 4.58211 4.58869 4.60055 4.60471 4.61148 Alpha virt. eigenvalues -- 4.62592 4.64444 4.65453 4.67961 4.70070 Alpha virt. eigenvalues -- 4.71679 4.72320 4.73461 4.75936 4.77434 Alpha virt. eigenvalues -- 4.79252 4.82150 4.83448 4.85078 4.88336 Alpha virt. eigenvalues -- 4.89547 4.92456 4.93415 4.93563 4.94589 Alpha virt. eigenvalues -- 4.97489 4.98346 4.99613 5.00582 5.01461 Alpha virt. eigenvalues -- 5.03876 5.06319 5.07445 5.08286 5.09365 Alpha virt. eigenvalues -- 5.10500 5.12126 5.13596 5.14655 5.17433 Alpha virt. eigenvalues -- 5.18228 5.18875 5.20944 5.22156 5.26304 Alpha virt. eigenvalues -- 5.27718 5.30369 5.32400 5.33730 5.37174 Alpha virt. eigenvalues -- 5.39059 5.40469 5.42198 5.43387 5.46003 Alpha virt. eigenvalues -- 5.49111 5.51222 5.53676 5.55741 5.59691 Alpha virt. eigenvalues -- 5.60459 5.63006 5.65782 5.68075 5.69875 Alpha virt. eigenvalues -- 5.74188 5.76462 5.77747 5.82778 5.86229 Alpha virt. eigenvalues -- 5.90119 5.90896 5.92504 5.93573 5.95267 Alpha virt. eigenvalues -- 5.96658 6.00923 6.04924 6.07506 6.13143 Alpha virt. eigenvalues -- 6.18423 6.22595 6.25503 6.28609 6.29178 Alpha virt. eigenvalues -- 6.36371 6.40783 6.43699 6.44496 6.46139 Alpha virt. eigenvalues -- 6.49526 6.51180 6.52455 6.55720 6.56432 Alpha virt. eigenvalues -- 6.58002 6.60421 6.62341 6.64730 6.66441 Alpha virt. eigenvalues -- 6.67890 6.72717 6.73399 6.75396 6.82668 Alpha virt. eigenvalues -- 6.86257 6.89517 6.91085 6.94330 6.98088 Alpha virt. eigenvalues -- 7.00163 7.03134 7.04013 7.05482 7.05694 Alpha virt. eigenvalues -- 7.07649 7.11706 7.14429 7.15507 7.19856 Alpha virt. eigenvalues -- 7.23426 7.29755 7.35684 7.38238 7.44440 Alpha virt. eigenvalues -- 7.49268 7.50541 7.62496 7.74210 7.81589 Alpha virt. eigenvalues -- 7.85240 7.94840 8.05576 8.29990 8.41638 Alpha virt. eigenvalues -- 8.57291 13.98452 14.57878 14.92042 15.12631 Alpha virt. eigenvalues -- 17.18706 17.21095 17.77897 18.37917 18.80184 Beta occ. eigenvalues -- -19.35081 -19.34823 -19.31831 -19.31373 -10.37034 Beta occ. eigenvalues -- -10.36861 -10.30775 -10.30584 -10.28761 -1.26364 Beta occ. eigenvalues -- -1.23185 -1.01822 -0.95738 -0.89515 -0.85933 Beta occ. eigenvalues -- -0.79618 -0.73701 -0.67953 -0.65755 -0.60625 Beta occ. eigenvalues -- -0.59281 -0.57193 -0.55574 -0.53220 -0.52212 Beta occ. eigenvalues -- -0.50727 -0.49888 -0.48741 -0.47294 -0.46505 Beta occ. eigenvalues -- -0.45877 -0.44066 -0.42435 -0.39441 -0.36408 Beta occ. eigenvalues -- -0.33574 Beta virt. eigenvalues -- -0.09563 0.02474 0.03275 0.03523 0.04438 Beta virt. eigenvalues -- 0.05333 0.05466 0.05763 0.06238 0.07217 Beta virt. eigenvalues -- 0.07642 0.07908 0.09804 0.10341 0.10469 Beta virt. eigenvalues -- 0.11125 0.11214 0.11561 0.12163 0.12910 Beta virt. eigenvalues -- 0.13145 0.13370 0.13935 0.14043 0.14746 Beta virt. eigenvalues -- 0.15185 0.15603 0.15985 0.16293 0.16438 Beta virt. eigenvalues -- 0.17471 0.18005 0.18942 0.19640 0.20178 Beta virt. eigenvalues -- 0.20754 0.20806 0.21459 0.21900 0.22455 Beta virt. eigenvalues -- 0.22474 0.22788 0.23691 0.23867 0.25185 Beta virt. eigenvalues -- 0.25460 0.25596 0.26653 0.27049 0.27636 Beta virt. eigenvalues -- 0.28073 0.28422 0.28890 0.29589 0.30103 Beta virt. eigenvalues -- 0.30903 0.31172 0.31580 0.31745 0.32491 Beta virt. eigenvalues -- 0.32621 0.33473 0.34654 0.35018 0.35265 Beta virt. eigenvalues -- 0.35743 0.36213 0.36473 0.36852 0.37437 Beta virt. eigenvalues -- 0.37493 0.38258 0.38649 0.39190 0.39776 Beta virt. eigenvalues -- 0.40184 0.40602 0.41182 0.41525 0.41760 Beta virt. eigenvalues -- 0.42103 0.42411 0.43259 0.44326 0.44381 Beta virt. eigenvalues -- 0.44757 0.45210 0.45555 0.46322 0.46398 Beta virt. eigenvalues -- 0.46946 0.47715 0.48142 0.49126 0.50068 Beta virt. eigenvalues -- 0.50503 0.50799 0.51010 0.51797 0.52074 Beta virt. eigenvalues -- 0.52355 0.53318 0.53680 0.54212 0.54361 Beta virt. eigenvalues -- 0.54999 0.55496 0.56489 0.56867 0.58035 Beta virt. eigenvalues -- 0.58398 0.58858 0.59400 0.60103 0.60564 Beta virt. eigenvalues -- 0.60923 0.61871 0.62881 0.63228 0.63575 Beta virt. eigenvalues -- 0.64546 0.65264 0.65578 0.66267 0.67138 Beta virt. eigenvalues -- 0.68018 0.69229 0.70421 0.71524 0.73080 Beta virt. eigenvalues -- 0.74035 0.74398 0.74793 0.75039 0.76041 Beta virt. eigenvalues -- 0.77060 0.77471 0.78687 0.79550 0.79934 Beta virt. eigenvalues -- 0.80732 0.81045 0.81325 0.82375 0.82824 Beta virt. eigenvalues -- 0.83413 0.84231 0.84665 0.85258 0.85611 Beta virt. eigenvalues -- 0.86449 0.87063 0.87549 0.87939 0.88576 Beta virt. eigenvalues -- 0.89375 0.90076 0.90539 0.90911 0.91716 Beta virt. eigenvalues -- 0.92232 0.92905 0.93895 0.94445 0.94844 Beta virt. eigenvalues -- 0.95022 0.95942 0.96482 0.97094 0.98146 Beta virt. eigenvalues -- 0.98404 0.99106 1.00066 1.00463 1.00940 Beta virt. eigenvalues -- 1.01585 1.02363 1.03065 1.03391 1.03808 Beta virt. eigenvalues -- 1.04739 1.05342 1.06047 1.06677 1.07956 Beta virt. eigenvalues -- 1.08753 1.08984 1.09777 1.10118 1.11194 Beta virt. eigenvalues -- 1.11732 1.12301 1.13370 1.13904 1.14565 Beta virt. eigenvalues -- 1.14869 1.15438 1.16942 1.17541 1.18364 Beta virt. eigenvalues -- 1.19022 1.19929 1.21182 1.22449 1.22678 Beta virt. eigenvalues -- 1.22930 1.23876 1.24580 1.25010 1.26311 Beta virt. eigenvalues -- 1.26555 1.27494 1.28209 1.28509 1.29991 Beta virt. eigenvalues -- 1.30637 1.31247 1.31396 1.32955 1.33265 Beta virt. eigenvalues -- 1.33648 1.36468 1.37360 1.37431 1.38342 Beta virt. eigenvalues -- 1.39097 1.40237 1.40455 1.40962 1.41807 Beta virt. eigenvalues -- 1.43137 1.43346 1.44589 1.45488 1.46120 Beta virt. eigenvalues -- 1.46564 1.47847 1.48034 1.50079 1.50663 Beta virt. eigenvalues -- 1.51536 1.51909 1.53422 1.53944 1.54053 Beta virt. eigenvalues -- 1.54847 1.55552 1.55985 1.56535 1.56796 Beta virt. eigenvalues -- 1.57685 1.57854 1.59170 1.59399 1.60324 Beta virt. eigenvalues -- 1.60546 1.61410 1.62006 1.63114 1.63780 Beta virt. eigenvalues -- 1.64292 1.65400 1.65971 1.66571 1.67121 Beta virt. eigenvalues -- 1.68224 1.68753 1.70001 1.70713 1.71667 Beta virt. eigenvalues -- 1.72249 1.73068 1.74058 1.74921 1.75475 Beta virt. eigenvalues -- 1.76161 1.76669 1.77950 1.78878 1.79665 Beta virt. eigenvalues -- 1.80375 1.81612 1.82287 1.82468 1.83564 Beta virt. eigenvalues -- 1.84425 1.85231 1.86538 1.87714 1.88569 Beta virt. eigenvalues -- 1.89772 1.90768 1.91255 1.92851 1.93578 Beta virt. eigenvalues -- 1.95719 1.96539 1.97599 1.98144 1.98244 Beta virt. eigenvalues -- 2.00276 2.00939 2.02049 2.02407 2.04024 Beta virt. eigenvalues -- 2.06941 2.07478 2.09184 2.09743 2.10436 Beta virt. eigenvalues -- 2.11180 2.11385 2.12804 2.13776 2.16293 Beta virt. eigenvalues -- 2.17284 2.17533 2.18613 2.19153 2.20333 Beta virt. eigenvalues -- 2.21027 2.21360 2.23200 2.24186 2.24852 Beta virt. eigenvalues -- 2.26129 2.27735 2.29022 2.29242 2.29925 Beta virt. eigenvalues -- 2.31512 2.33907 2.34414 2.35800 2.36401 Beta virt. eigenvalues -- 2.36713 2.39890 2.40943 2.41526 2.43389 Beta virt. eigenvalues -- 2.45507 2.45924 2.47515 2.48113 2.50581 Beta virt. eigenvalues -- 2.51773 2.53216 2.53971 2.56692 2.58733 Beta virt. eigenvalues -- 2.60075 2.61092 2.62697 2.63711 2.66152 Beta virt. eigenvalues -- 2.68419 2.69395 2.71174 2.72308 2.73350 Beta virt. eigenvalues -- 2.77004 2.77460 2.80612 2.83035 2.84238 Beta virt. eigenvalues -- 2.85739 2.87367 2.89945 2.91131 2.92223 Beta virt. eigenvalues -- 2.95844 2.96927 2.99113 2.99755 3.03350 Beta virt. eigenvalues -- 3.04287 3.06476 3.07780 3.09877 3.12894 Beta virt. eigenvalues -- 3.13874 3.16018 3.17592 3.19348 3.21821 Beta virt. eigenvalues -- 3.23564 3.24408 3.25328 3.26144 3.27292 Beta virt. eigenvalues -- 3.28059 3.29050 3.31996 3.32751 3.34837 Beta virt. eigenvalues -- 3.35313 3.37083 3.38096 3.40288 3.41826 Beta virt. eigenvalues -- 3.44196 3.44865 3.45674 3.47085 3.47481 Beta virt. eigenvalues -- 3.49224 3.50573 3.51184 3.52506 3.53432 Beta virt. eigenvalues -- 3.53871 3.55006 3.56833 3.57442 3.57876 Beta virt. eigenvalues -- 3.59551 3.61025 3.61908 3.63038 3.65382 Beta virt. eigenvalues -- 3.66171 3.67487 3.68756 3.70601 3.71415 Beta virt. eigenvalues -- 3.73049 3.74000 3.74888 3.76745 3.77329 Beta virt. eigenvalues -- 3.79336 3.79850 3.80420 3.82412 3.82751 Beta virt. eigenvalues -- 3.86249 3.86988 3.89697 3.91285 3.93803 Beta virt. eigenvalues -- 3.94413 3.95172 3.97416 3.97537 3.98467 Beta virt. eigenvalues -- 3.99727 4.00763 4.02265 4.03516 4.04396 Beta virt. eigenvalues -- 4.05238 4.07178 4.07361 4.08478 4.10397 Beta virt. eigenvalues -- 4.11126 4.12173 4.14505 4.15520 4.16862 Beta virt. eigenvalues -- 4.17223 4.17521 4.19441 4.21047 4.23930 Beta virt. eigenvalues -- 4.24387 4.26280 4.27042 4.31530 4.31996 Beta virt. eigenvalues -- 4.33163 4.34232 4.35291 4.35649 4.39399 Beta virt. eigenvalues -- 4.42022 4.43604 4.44499 4.44740 4.45174 Beta virt. eigenvalues -- 4.49051 4.49459 4.50519 4.52538 4.54601 Beta virt. eigenvalues -- 4.56617 4.58246 4.59107 4.60371 4.60568 Beta virt. eigenvalues -- 4.61515 4.62665 4.64589 4.65922 4.68176 Beta virt. eigenvalues -- 4.70367 4.71859 4.72536 4.73689 4.76004 Beta virt. eigenvalues -- 4.77738 4.79363 4.82186 4.83560 4.85186 Beta virt. eigenvalues -- 4.88478 4.89737 4.92555 4.93514 4.93732 Beta virt. eigenvalues -- 4.94667 4.97504 4.98472 4.99664 5.00693 Beta virt. eigenvalues -- 5.01627 5.04039 5.06348 5.07559 5.08343 Beta virt. eigenvalues -- 5.09477 5.10550 5.12227 5.13710 5.14728 Beta virt. eigenvalues -- 5.17535 5.18313 5.18924 5.21235 5.22223 Beta virt. eigenvalues -- 5.26345 5.27828 5.30420 5.32516 5.33817 Beta virt. eigenvalues -- 5.37211 5.39107 5.40504 5.42250 5.43430 Beta virt. eigenvalues -- 5.46101 5.49213 5.51273 5.53703 5.55948 Beta virt. eigenvalues -- 5.60089 5.60564 5.63498 5.66025 5.68378 Beta virt. eigenvalues -- 5.70717 5.74773 5.76636 5.78134 5.82971 Beta virt. eigenvalues -- 5.86447 5.90168 5.91053 5.92629 5.93680 Beta virt. eigenvalues -- 5.95613 5.96700 6.01150 6.05219 6.07777 Beta virt. eigenvalues -- 6.14180 6.19622 6.23503 6.26212 6.29297 Beta virt. eigenvalues -- 6.29923 6.36955 6.41280 6.44565 6.45611 Beta virt. eigenvalues -- 6.46750 6.49716 6.52241 6.53099 6.56216 Beta virt. eigenvalues -- 6.57298 6.59255 6.61600 6.62701 6.65545 Beta virt. eigenvalues -- 6.66863 6.69053 6.73691 6.74565 6.76776 Beta virt. eigenvalues -- 6.83983 6.88109 6.90756 6.92812 6.95835 Beta virt. eigenvalues -- 7.00359 7.01341 7.04740 7.05404 7.06351 Beta virt. eigenvalues -- 7.07392 7.09376 7.12775 7.15846 7.17212 Beta virt. eigenvalues -- 7.21757 7.25308 7.31596 7.37400 7.39939 Beta virt. eigenvalues -- 7.46107 7.50861 7.52265 7.64485 7.75332 Beta virt. eigenvalues -- 7.82451 7.86768 7.96105 8.07418 8.30725 Beta virt. eigenvalues -- 8.42265 8.58963 13.99736 14.59063 14.92802 Beta virt. eigenvalues -- 15.13425 17.18715 17.21097 17.77901 18.37926 Beta virt. eigenvalues -- 18.80189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.348910 0.346890 0.364966 0.532323 -0.346103 -0.242759 2 H 0.346890 0.483104 -0.007768 -0.058982 -0.007530 -0.002821 3 H 0.364966 -0.007768 0.355151 -0.027080 0.006883 0.002070 4 H 0.532323 -0.058982 -0.027080 0.571886 -0.117901 -0.050577 5 C -0.346103 -0.007530 0.006883 -0.117901 6.367796 0.329730 6 H -0.242759 -0.002821 0.002070 -0.050577 0.329730 0.765957 7 C 0.007603 -0.092069 0.013548 0.024890 -0.605686 -0.066295 8 H 0.066529 0.013685 -0.009332 0.005225 -0.145238 -0.068972 9 C -0.028433 0.025725 -0.003217 0.000143 0.102494 0.012676 10 H 0.009866 0.013520 -0.000853 -0.001026 -0.056106 0.007125 11 H -0.034588 -0.019213 -0.005745 0.003970 0.039590 0.006027 12 C -0.008362 0.000944 -0.001248 -0.000186 -0.028862 0.001836 13 H -0.002240 -0.000243 0.000435 -0.000474 0.008958 0.000539 14 H 0.000489 0.000178 -0.000077 0.000067 -0.004075 -0.000057 15 H -0.001445 -0.000279 -0.000097 0.000109 0.002636 0.000498 16 O 0.064986 0.021126 -0.007375 0.022429 -0.142475 -0.134188 17 O -0.006985 -0.006148 0.002737 -0.003234 -0.108367 -0.051844 18 H 0.013313 0.000109 0.000276 -0.000405 0.016787 -0.017155 19 O -0.001297 0.000861 -0.000744 0.002032 0.084857 -0.011856 20 O 0.002728 0.000770 0.001259 -0.001485 0.041869 0.012340 7 8 9 10 11 12 1 C 0.007603 0.066529 -0.028433 0.009866 -0.034588 -0.008362 2 H -0.092069 0.013685 0.025725 0.013520 -0.019213 0.000944 3 H 0.013548 -0.009332 -0.003217 -0.000853 -0.005745 -0.001248 4 H 0.024890 0.005225 0.000143 -0.001026 0.003970 -0.000186 5 C -0.605686 -0.145238 0.102494 -0.056106 0.039590 -0.028862 6 H -0.066295 -0.068972 0.012676 0.007125 0.006027 0.001836 7 C 6.425173 0.297723 -0.280241 -0.008101 -0.023012 0.046378 8 H 0.297723 0.692864 -0.079335 0.010024 -0.023042 -0.007350 9 C -0.280241 -0.079335 5.843619 0.418909 0.374410 -0.052414 10 H -0.008101 0.010024 0.418909 0.475605 -0.040713 -0.054832 11 H -0.023012 -0.023042 0.374410 -0.040713 0.450875 -0.038601 12 C 0.046378 -0.007350 -0.052414 -0.054832 -0.038601 6.003357 13 H -0.011669 -0.013679 0.023601 0.002254 -0.001898 0.386732 14 H 0.006690 -0.001110 -0.040633 -0.001836 -0.007755 0.441108 15 H -0.011246 -0.005772 0.005704 -0.010206 0.004165 0.371417 16 O 0.107018 0.000748 0.024284 -0.004612 0.004534 0.001230 17 O 0.121201 0.006023 -0.019219 -0.002289 -0.000526 0.000664 18 H -0.031949 0.011564 0.004390 -0.003187 -0.000567 0.002287 19 O -0.107222 -0.037899 0.045733 -0.000932 -0.005269 -0.000912 20 O -0.138362 0.005368 0.004003 -0.002873 -0.001278 -0.007601 13 14 15 16 17 18 1 C -0.002240 0.000489 -0.001445 0.064986 -0.006985 0.013313 2 H -0.000243 0.000178 -0.000279 0.021126 -0.006148 0.000109 3 H 0.000435 -0.000077 -0.000097 -0.007375 0.002737 0.000276 4 H -0.000474 0.000067 0.000109 0.022429 -0.003234 -0.000405 5 C 0.008958 -0.004075 0.002636 -0.142475 -0.108367 0.016787 6 H 0.000539 -0.000057 0.000498 -0.134188 -0.051844 -0.017155 7 C -0.011669 0.006690 -0.011246 0.107018 0.121201 -0.031949 8 H -0.013679 -0.001110 -0.005772 0.000748 0.006023 0.011564 9 C 0.023601 -0.040633 0.005704 0.024284 -0.019219 0.004390 10 H 0.002254 -0.001836 -0.010206 -0.004612 -0.002289 -0.003187 11 H -0.001898 -0.007755 0.004165 0.004534 -0.000526 -0.000567 12 C 0.386732 0.441108 0.371417 0.001230 0.000664 0.002287 13 H 0.362336 0.005902 0.001877 -0.000183 -0.000324 -0.000291 14 H 0.005902 0.361269 -0.003312 0.000032 0.000135 0.000172 15 H 0.001877 -0.003312 0.333153 0.000463 0.000170 0.000002 16 O -0.000183 0.000032 0.000463 8.619741 -0.229702 0.020936 17 O -0.000324 0.000135 0.000170 -0.229702 8.807785 0.090903 18 H -0.000291 0.000172 0.000002 0.020936 0.090903 0.475596 19 O -0.002449 0.003162 -0.004137 -0.011726 0.021858 0.018812 20 O -0.001422 -0.000667 -0.000241 0.024424 -0.199609 0.050722 19 20 1 C -0.001297 0.002728 2 H 0.000861 0.000770 3 H -0.000744 0.001259 4 H 0.002032 -0.001485 5 C 0.084857 0.041869 6 H -0.011856 0.012340 7 C -0.107222 -0.138362 8 H -0.037899 0.005368 9 C 0.045733 0.004003 10 H -0.000932 -0.002873 11 H -0.005269 -0.001278 12 C -0.000912 -0.007601 13 H -0.002449 -0.001422 14 H 0.003162 -0.000667 15 H -0.004137 -0.000241 16 O -0.011726 0.024424 17 O 0.021858 -0.199609 18 H 0.018812 0.050722 19 O 8.572148 -0.254932 20 O -0.254932 8.920183 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.003427 -0.001812 -0.001836 0.001035 0.011597 -0.003164 2 H -0.001812 -0.000392 0.002651 -0.005641 0.008091 0.001414 3 H -0.001836 0.002651 0.005125 -0.008773 0.011798 0.001259 4 H 0.001035 -0.005641 -0.008773 0.027564 -0.033724 -0.005986 5 C 0.011597 0.008091 0.011798 -0.033724 0.072846 0.009276 6 H -0.003164 0.001414 0.001259 -0.005986 0.009276 0.016683 7 C 0.003844 -0.000461 -0.007543 0.016036 -0.076085 -0.013752 8 H -0.003233 -0.001082 -0.000949 0.001292 -0.012496 -0.001177 9 C -0.000936 0.000148 0.001218 -0.002087 0.006661 0.001663 10 H -0.000596 -0.000646 0.000188 -0.000100 0.000241 0.000250 11 H 0.001544 0.000005 -0.000408 0.000193 -0.000265 0.000160 12 C -0.000507 0.000204 -0.000451 0.000314 -0.006399 -0.000184 13 H 0.000203 0.000051 -0.000016 0.000003 -0.000716 -0.000088 14 H -0.000150 -0.000073 0.000016 0.000010 0.001525 0.000078 15 H 0.000115 -0.000012 0.000009 0.000002 0.000994 0.000054 16 O -0.003018 -0.003480 -0.003203 0.015888 -0.008586 -0.005153 17 O 0.003285 0.000120 0.000196 -0.001806 -0.014822 -0.001810 18 H -0.003267 -0.000086 0.000048 -0.000588 0.003808 0.000793 19 O 0.000685 -0.000293 -0.000253 0.001030 -0.014878 -0.001883 20 O 0.001035 0.000203 0.000434 -0.001240 0.019623 0.006071 7 8 9 10 11 12 1 C 0.003844 -0.003233 -0.000936 -0.000596 0.001544 -0.000507 2 H -0.000461 -0.001082 0.000148 -0.000646 0.000005 0.000204 3 H -0.007543 -0.000949 0.001218 0.000188 -0.000408 -0.000451 4 H 0.016036 0.001292 -0.002087 -0.000100 0.000193 0.000314 5 C -0.076085 -0.012496 0.006661 0.000241 -0.000265 -0.006399 6 H -0.013752 -0.001177 0.001663 0.000250 0.000160 -0.000184 7 C 0.056873 0.024247 -0.010316 0.001458 -0.002727 0.011032 8 H 0.024247 -0.005638 0.001889 -0.001068 0.002099 0.001418 9 C -0.010316 0.001889 0.001112 -0.002212 -0.000051 -0.002249 10 H 0.001458 -0.001068 -0.002212 0.000290 0.002930 -0.000819 11 H -0.002727 0.002099 -0.000051 0.002930 -0.003202 -0.002262 12 C 0.011032 0.001418 -0.002249 -0.000819 -0.002262 0.005870 13 H 0.001247 0.000832 -0.001234 0.000149 -0.000517 0.000569 14 H -0.003271 -0.000550 0.002331 -0.000601 0.000966 -0.001007 15 H -0.002909 -0.000161 0.001351 0.000412 0.000065 -0.002056 16 O -0.005844 -0.000372 -0.000687 0.001492 -0.000115 -0.000776 17 O 0.023191 0.003794 -0.001342 -0.000173 -0.000100 0.001065 18 H 0.000743 -0.001460 0.000437 0.000101 -0.000007 -0.000792 19 O 0.017087 -0.010625 0.001648 -0.000639 0.001179 -0.003169 20 O -0.026825 0.005030 0.000849 0.000230 0.000086 0.001013 13 14 15 16 17 18 1 C 0.000203 -0.000150 0.000115 -0.003018 0.003285 -0.003267 2 H 0.000051 -0.000073 -0.000012 -0.003480 0.000120 -0.000086 3 H -0.000016 0.000016 0.000009 -0.003203 0.000196 0.000048 4 H 0.000003 0.000010 0.000002 0.015888 -0.001806 -0.000588 5 C -0.000716 0.001525 0.000994 -0.008586 -0.014822 0.003808 6 H -0.000088 0.000078 0.000054 -0.005153 -0.001810 0.000793 7 C 0.001247 -0.003271 -0.002909 -0.005844 0.023191 0.000743 8 H 0.000832 -0.000550 -0.000161 -0.000372 0.003794 -0.001460 9 C -0.001234 0.002331 0.001351 -0.000687 -0.001342 0.000437 10 H 0.000149 -0.000601 0.000412 0.001492 -0.000173 0.000101 11 H -0.000517 0.000966 0.000065 -0.000115 -0.000100 -0.000007 12 C 0.000569 -0.001007 -0.002056 -0.000776 0.001065 -0.000792 13 H -0.000756 0.000423 -0.000625 -0.000045 -0.000004 -0.000036 14 H 0.000423 -0.000795 0.001395 0.000058 0.000013 -0.000046 15 H -0.000625 0.001395 0.000376 0.000058 -0.000053 -0.000039 16 O -0.000045 0.000058 0.000058 0.268341 -0.069986 -0.003311 17 O -0.000004 0.000013 -0.000053 -0.069986 0.447277 0.019982 18 H -0.000036 -0.000046 -0.000039 -0.003311 0.019982 -0.110595 19 O 0.000601 0.000130 0.001587 -0.022675 0.025661 -0.009659 20 O 0.000086 0.000065 0.000115 0.017485 -0.072539 0.030855 19 20 1 C 0.000685 0.001035 2 H -0.000293 0.000203 3 H -0.000253 0.000434 4 H 0.001030 -0.001240 5 C -0.014878 0.019623 6 H -0.001883 0.006071 7 C 0.017087 -0.026825 8 H -0.010625 0.005030 9 C 0.001648 0.000849 10 H -0.000639 0.000230 11 H 0.001179 0.000086 12 C -0.003169 0.001013 13 H 0.000601 0.000086 14 H 0.000130 0.000065 15 H 0.001587 0.000115 16 O -0.022675 0.017485 17 O 0.025661 -0.072539 18 H -0.009659 0.030855 19 O 0.255975 -0.066646 20 O -0.066646 0.449476 Mulliken charges and spin densities: 1 2 1 C -1.086390 0.001395 2 H 0.288140 -0.001091 3 H 0.316210 -0.000490 4 H 0.098276 0.003421 5 C 0.560744 -0.021510 6 H 0.507725 0.004505 7 C 0.325628 0.006024 8 H 0.281976 0.001789 9 C -0.382198 -0.001808 10 H 0.250264 0.000888 11 H 0.318634 -0.000428 12 C -1.055585 0.000812 13 H 0.242237 0.000126 14 H 0.240317 0.000517 15 H 0.316540 0.000679 16 O -0.381691 0.176071 17 O -0.423229 0.361951 18 H 0.347686 -0.073120 19 O -0.310088 0.174863 20 O -0.455197 0.365405 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.383764 0.003235 5 C 1.068470 -0.017005 7 C 0.607605 0.007814 9 C 0.186699 -0.001347 12 C -0.256490 0.002134 16 O -0.381691 0.176071 17 O -0.075543 0.288831 19 O -0.310088 0.174863 20 O -0.455197 0.365405 APT charges: 1 1 C -2.409165 2 H 0.556085 3 H 0.700436 4 H 0.638685 5 C 0.216262 6 H 0.813997 7 C -0.322415 8 H 0.637849 9 C -0.703050 10 H 0.446887 11 H 0.657844 12 C -2.499053 13 H 0.651208 14 H 0.968957 15 H 0.453608 16 O -0.121516 17 O -0.597042 18 H 0.584078 19 O -0.100863 20 O -0.572791 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.513959 5 C 1.030259 7 C 0.315434 9 C 0.401681 12 C -0.425280 16 O -0.121516 17 O -0.012964 19 O -0.100863 20 O -0.572791 Electronic spatial extent (au): = 1320.3824 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2671 Y= 3.3578 Z= 1.6418 Tot= 4.3715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.3642 YY= -55.9376 ZZ= -54.8389 XY= 0.7146 XZ= 2.5516 YZ= 1.0814 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6507 YY= -0.2240 ZZ= 0.8747 XY= 0.7146 XZ= 2.5516 YZ= 1.0814 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4828 YYY= 2.5544 ZZZ= -0.1236 XYY= 7.3684 XXY= -1.9445 XXZ= 3.8820 XZZ= 1.2191 YZZ= -1.7059 YYZ= -1.5859 XYZ= 0.7672 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -975.8500 YYYY= -587.4129 ZZZZ= -147.1753 XXXY= -6.1176 XXXZ= 11.4041 YYYX= -1.7541 YYYZ= 3.4536 ZZZX= -4.8986 ZZZY= -2.3738 XXYY= -244.7728 XXZZ= -184.1217 YYZZ= -121.4074 XXYZ= -3.8086 YYXZ= -0.6344 ZZXY= -1.7446 N-N= 5.148861347979D+02 E-N=-2.196096549413D+03 KE= 4.946380986020D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 109.574 4.299 104.037 -5.133 -9.626 87.132 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00017 0.19156 0.06835 0.06390 2 H(1) -0.00006 -0.26968 -0.09623 -0.08996 3 H(1) 0.00017 0.75759 0.27033 0.25270 4 H(1) 0.00023 1.02524 0.36583 0.34198 5 C(13) 0.00011 0.11882 0.04240 0.03963 6 H(1) -0.00010 -0.44430 -0.15854 -0.14820 7 C(13) 0.00069 0.77753 0.27744 0.25936 8 H(1) 0.00002 0.08590 0.03065 0.02865 9 C(13) -0.00118 -1.32207 -0.47175 -0.44100 10 H(1) -0.00002 -0.07529 -0.02687 -0.02512 11 H(1) -0.00025 -1.13231 -0.40404 -0.37770 12 C(13) 0.00074 0.82799 0.29545 0.27619 13 H(1) -0.00001 -0.04306 -0.01536 -0.01436 14 H(1) 0.00022 0.97356 0.34739 0.32474 15 H(1) 0.00009 0.38545 0.13754 0.12857 16 O(17) 0.02646 -16.03829 -5.72286 -5.34980 17 O(17) -0.00812 4.92030 1.75569 1.64124 18 H(1) -0.02625 -117.33221 -41.86705 -39.13781 19 O(17) 0.02522 -15.28525 -5.45416 -5.09861 20 O(17) -0.00906 5.49459 1.96061 1.83280 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001250 0.004548 -0.003298 2 Atom -0.000898 0.003873 -0.002975 3 Atom -0.001096 0.001923 -0.000827 4 Atom -0.002797 0.005124 -0.002327 5 Atom -0.003133 0.004593 -0.001460 6 Atom -0.005876 0.000233 0.005642 7 Atom 0.004963 0.002005 -0.006969 8 Atom -0.001023 0.000473 0.000550 9 Atom 0.002766 0.001384 -0.004149 10 Atom 0.002313 -0.000018 -0.002295 11 Atom 0.001196 0.000859 -0.002055 12 Atom 0.004448 -0.001748 -0.002700 13 Atom 0.002903 -0.001386 -0.001518 14 Atom 0.001800 -0.000796 -0.001005 15 Atom 0.005187 -0.002705 -0.002482 16 Atom 0.179833 0.274893 -0.454726 17 Atom 0.439748 0.388735 -0.828484 18 Atom 0.046716 -0.005494 -0.041222 19 Atom 0.100249 -0.215582 0.115333 20 Atom 0.149026 -0.393653 0.244627 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003782 -0.001383 0.002915 2 Atom -0.003076 -0.000071 -0.000236 3 Atom -0.001348 -0.000881 0.001719 4 Atom 0.000056 -0.000153 0.002512 5 Atom -0.001951 -0.003024 0.006462 6 Atom 0.000927 -0.003112 0.007070 7 Atom 0.000000 -0.005373 0.003997 8 Atom -0.003864 -0.005377 0.005762 9 Atom -0.003653 0.000154 -0.000758 10 Atom -0.003164 0.002674 -0.002670 11 Atom -0.002584 -0.000411 0.000014 12 Atom -0.002288 0.000366 -0.000327 13 Atom -0.001274 -0.001043 0.000201 14 Atom -0.000947 0.000547 -0.000279 15 Atom -0.000078 0.001987 -0.000149 16 Atom 0.728170 0.093586 0.141677 17 Atom 1.246210 -0.017109 -0.018018 18 Atom 0.100186 -0.076770 -0.070636 19 Atom 0.374933 -0.611686 -0.358207 20 Atom 0.655999 -1.023217 -0.678617 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0043 -0.574 -0.205 -0.191 0.0913 -0.2769 0.9566 1 C(13) Bbb -0.0031 -0.418 -0.149 -0.139 0.9018 0.4304 0.0386 Bcc 0.0074 0.991 0.354 0.331 -0.4224 0.8591 0.2890 Baa -0.0030 -1.614 -0.576 -0.538 0.2252 0.1334 0.9651 2 H(1) Bbb -0.0024 -1.259 -0.449 -0.420 0.8696 0.4193 -0.2609 Bcc 0.0054 2.873 1.025 0.958 -0.4395 0.8980 -0.0216 Baa -0.0019 -0.993 -0.354 -0.331 0.6829 -0.0863 0.7253 3 H(1) Bbb -0.0015 -0.782 -0.279 -0.261 0.6465 0.5337 -0.5452 Bcc 0.0033 1.775 0.633 0.592 -0.3401 0.8413 0.4203 Baa -0.0032 -1.690 -0.603 -0.564 0.4033 -0.2678 0.8750 4 H(1) Bbb -0.0027 -1.454 -0.519 -0.485 0.9151 0.1169 -0.3860 Bcc 0.0059 3.144 1.122 1.049 0.0010 0.9564 0.2922 Baa -0.0064 -0.864 -0.308 -0.288 0.4979 -0.3710 0.7839 5 C(13) Bbb -0.0031 -0.418 -0.149 -0.139 0.8297 0.4667 -0.3062 Bcc 0.0096 1.282 0.457 0.428 -0.2522 0.8028 0.5402 Baa -0.0080 -4.268 -1.523 -1.424 0.7966 -0.4430 0.4113 6 H(1) Bbb -0.0028 -1.475 -0.526 -0.492 0.5915 0.7115 -0.3793 Bcc 0.0108 5.743 2.049 1.916 -0.1246 0.5455 0.8288 Baa -0.0102 -1.367 -0.488 -0.456 0.3194 -0.2953 0.9005 7 C(13) Bbb 0.0027 0.364 0.130 0.122 0.3853 0.9086 0.1613 Bcc 0.0075 1.002 0.358 0.334 0.8658 -0.2955 -0.4039 Baa -0.0060 -3.197 -1.141 -1.066 0.5516 -0.3465 0.7587 8 H(1) Bbb -0.0041 -2.208 -0.788 -0.737 0.6617 0.7356 -0.1451 Bcc 0.0101 5.405 1.929 1.803 -0.5078 0.5821 0.6351 Baa -0.0043 -0.574 -0.205 -0.191 0.0703 0.1770 0.9817 9 C(13) Bbb -0.0016 -0.209 -0.074 -0.070 0.6389 0.7478 -0.1806 Bcc 0.0058 0.782 0.279 0.261 0.7661 -0.6399 0.0605 Baa -0.0041 -2.201 -0.785 -0.734 -0.1350 0.4648 0.8751 10 H(1) Bbb -0.0020 -1.088 -0.388 -0.363 0.6683 0.6947 -0.2659 Bcc 0.0062 3.290 1.174 1.097 0.7315 -0.5489 0.4044 Baa -0.0022 -1.168 -0.417 -0.390 0.3064 0.2555 0.9170 11 H(1) Bbb -0.0014 -0.771 -0.275 -0.257 0.6102 0.6866 -0.3952 Bcc 0.0036 1.939 0.692 0.647 0.7306 -0.6807 -0.0544 Baa -0.0028 -0.381 -0.136 -0.127 0.1113 0.4924 0.8632 12 C(13) Bbb -0.0024 -0.320 -0.114 -0.107 0.2986 0.8119 -0.5017 Bcc 0.0052 0.701 0.250 0.234 0.9479 -0.3136 0.0567 Baa -0.0018 -0.971 -0.346 -0.324 0.3257 0.6297 0.7053 13 H(1) Bbb -0.0017 -0.885 -0.316 -0.295 0.0499 0.7334 -0.6779 Bcc 0.0035 1.856 0.662 0.619 0.9442 -0.2560 -0.2074 Baa -0.0012 -0.643 -0.230 -0.215 0.0856 0.6878 0.7208 14 H(1) Bbb -0.0010 -0.543 -0.194 -0.181 -0.3503 -0.6565 0.6681 Bcc 0.0022 1.186 0.423 0.396 0.9327 -0.3097 0.1848 Baa -0.0030 -1.610 -0.575 -0.537 -0.2147 0.3758 0.9015 15 H(1) Bbb -0.0027 -1.417 -0.505 -0.473 0.1010 0.9266 -0.3623 Bcc 0.0057 3.027 1.080 1.010 0.9714 -0.0132 0.2369 Baa -0.5200 37.626 13.426 12.551 -0.5793 0.6242 -0.5242 16 O(17) Bbb -0.4567 33.045 11.791 11.023 -0.4533 0.2878 0.8436 Bcc 0.9767 -70.671 -25.217 -23.573 0.6774 0.7264 0.1162 Baa -0.8324 60.235 21.493 20.092 -0.6786 0.6960 0.2347 17 O(17) Bbb -0.8285 59.951 21.392 19.997 0.1712 -0.1609 0.9720 Bcc 1.6610 -120.186 -42.885 -40.090 0.7143 0.6998 -0.0100 Baa -0.0962 -51.352 -18.324 -17.129 -0.0289 0.6336 0.7731 18 H(1) Bbb -0.0781 -41.663 -14.866 -13.897 0.7104 -0.5311 0.4618 Bcc 0.1743 93.015 33.190 31.027 0.7032 0.5626 -0.4348 Baa -0.5071 36.690 13.092 12.239 0.7542 -0.2023 0.6248 19 O(17) Bbb -0.4430 32.054 11.438 10.692 -0.1230 0.8910 0.4370 Bcc 0.9500 -68.744 -24.530 -22.931 -0.6451 -0.4064 0.6471 Baa -0.8334 60.305 21.518 20.116 0.7036 -0.6656 0.2489 20 O(17) Bbb -0.8224 59.509 21.234 19.850 0.3328 0.6181 0.7122 Bcc 1.6558 -119.814 -42.753 -39.966 -0.6278 -0.4183 0.6564 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 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 6 -0.000215712 -0.000856478 0.000406176 2 1 0.001283116 -0.001617338 0.002854358 3 1 0.001728713 -0.001987287 -0.003043344 4 1 -0.003494695 -0.002112974 0.000011842 5 6 0.003057338 -0.001722446 -0.005912352 6 1 -0.002385801 0.000493166 -0.002188731 7 6 0.000971333 -0.005490083 -0.002671245 8 1 0.000854462 0.000918744 -0.003025216 9 6 0.000649315 -0.000137553 0.000824704 10 1 -0.000491634 -0.000479907 0.003712822 11 1 0.001003476 -0.003546408 -0.001000442 12 6 0.000612342 0.000559088 0.000152490 13 1 0.001681657 0.000553087 -0.003690796 14 1 0.003397498 -0.001591553 0.002115294 15 1 -0.000095154 0.003638921 0.001387850 16 8 0.006051620 -0.009843904 0.011465875 17 8 -0.017231754 0.008286040 -0.000910025 18 1 -0.000806761 0.002142515 -0.000349639 19 8 0.013276927 -0.000284756 0.010739639 20 8 -0.009846286 0.013079129 -0.010879261 ------------------------------------------------------------------- Cartesian Forces: Max 0.017231754 RMS 0.005081296 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019790347 RMS 0.003795614 Search for a saddle point. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.16273 0.00158 0.00189 0.00255 0.00310 Eigenvalues --- 0.00445 0.02277 0.03300 0.03384 0.03477 Eigenvalues --- 0.03772 0.03828 0.04410 0.04468 0.04526 Eigenvalues --- 0.04547 0.05074 0.05505 0.07114 0.07181 Eigenvalues --- 0.07532 0.08700 0.10420 0.10983 0.12131 Eigenvalues --- 0.12243 0.13023 0.13994 0.14595 0.15993 Eigenvalues --- 0.16319 0.17453 0.20145 0.21466 0.21706 Eigenvalues --- 0.23557 0.24071 0.24349 0.26187 0.28234 Eigenvalues --- 0.28634 0.30304 0.31256 0.32370 0.32615 Eigenvalues --- 0.32714 0.33050 0.33062 0.33270 0.33490 Eigenvalues --- 0.33819 0.33849 0.33955 0.39853 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R10 1 0.65024 -0.64826 0.25167 -0.24189 0.07902 R7 D43 D46 A35 A34 1 -0.07234 0.06642 0.05504 0.05272 0.04010 RFO step: Lambda0=1.382595078D-06 Lambda=-4.33344381D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02402274 RMS(Int)= 0.00013834 Iteration 2 RMS(Cart)= 0.00013215 RMS(Int)= 0.00003089 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06729 -0.00344 0.00000 -0.01006 -0.01006 2.05723 R2 2.07193 -0.00397 0.00000 -0.01181 -0.01181 2.06012 R3 2.06764 -0.00406 0.00000 -0.01168 -0.01168 2.05596 R4 2.87418 -0.00648 0.00000 -0.01859 -0.01859 2.85559 R5 2.06492 -0.00321 0.00000 -0.00817 -0.00817 2.05675 R6 2.92131 -0.00804 0.00000 -0.01700 -0.01702 2.90429 R7 2.77754 -0.01047 0.00000 -0.03695 -0.03694 2.74059 R8 2.07703 -0.00324 0.00000 -0.00820 -0.00820 2.06883 R9 2.88911 -0.00741 0.00000 -0.02101 -0.02101 2.86810 R10 2.76652 -0.01025 0.00000 -0.03459 -0.03461 2.73192 R11 2.07379 -0.00373 0.00000 -0.01037 -0.01037 2.06342 R12 2.07246 -0.00380 0.00000 -0.01180 -0.01180 2.06066 R13 2.90025 -0.00639 0.00000 -0.02044 -0.02044 2.87981 R14 2.07378 -0.00406 0.00000 -0.01166 -0.01166 2.06212 R15 2.07072 -0.00430 0.00000 -0.01258 -0.01258 2.05814 R16 2.06696 -0.00387 0.00000 -0.01099 -0.01099 2.05597 R17 2.61299 -0.01897 0.00000 -0.05231 -0.05231 2.56068 R18 2.24135 -0.00740 0.00000 -0.02681 -0.02680 2.21455 R19 2.29401 -0.00656 0.00000 -0.03040 -0.03038 2.26363 R20 2.61012 -0.01979 0.00000 -0.05422 -0.05421 2.55591 A1 1.89273 0.00051 0.00000 0.00020 0.00018 1.89291 A2 1.89314 0.00068 0.00000 0.00302 0.00303 1.89617 A3 1.94862 -0.00083 0.00000 -0.00480 -0.00481 1.94381 A4 1.88938 0.00060 0.00000 0.00337 0.00337 1.89275 A5 1.92500 -0.00062 0.00000 -0.00331 -0.00332 1.92168 A6 1.91369 -0.00027 0.00000 0.00185 0.00185 1.91554 A7 1.91999 0.00078 0.00000 0.00122 0.00114 1.92113 A8 2.03188 -0.00189 0.00000 -0.00825 -0.00821 2.02367 A9 1.87929 0.00077 0.00000 0.00881 0.00882 1.88812 A10 1.91690 0.00046 0.00000 -0.00262 -0.00262 1.91428 A11 1.84442 0.00011 0.00000 0.00673 0.00672 1.85114 A12 1.86081 -0.00008 0.00000 -0.00428 -0.00433 1.85648 A13 1.91618 0.00092 0.00000 0.00196 0.00196 1.91814 A14 2.03119 -0.00238 0.00000 -0.01030 -0.01029 2.02090 A15 1.88630 0.00005 0.00000 -0.00438 -0.00444 1.88186 A16 1.92501 0.00052 0.00000 -0.00177 -0.00183 1.92318 A17 1.87687 -0.00008 0.00000 0.00861 0.00863 1.88550 A18 1.81989 0.00109 0.00000 0.00757 0.00758 1.82747 A19 1.90271 0.00002 0.00000 -0.00290 -0.00289 1.89982 A20 1.88097 0.00021 0.00000 0.00157 0.00158 1.88255 A21 1.97790 -0.00131 0.00000 -0.00539 -0.00539 1.97251 A22 1.86708 -0.00010 0.00000 0.00116 0.00115 1.86823 A23 1.92377 0.00072 0.00000 0.00393 0.00392 1.92769 A24 1.90771 0.00050 0.00000 0.00192 0.00192 1.90964 A25 1.94014 -0.00063 0.00000 -0.00442 -0.00443 1.93571 A26 1.92427 -0.00016 0.00000 0.00302 0.00302 1.92729 A27 1.94645 -0.00049 0.00000 -0.00214 -0.00215 1.94430 A28 1.88049 0.00046 0.00000 0.00208 0.00209 1.88258 A29 1.88413 0.00048 0.00000 0.00039 0.00037 1.88451 A30 1.88609 0.00041 0.00000 0.00131 0.00131 1.88740 A31 1.91577 -0.00265 0.00000 0.00291 0.00291 1.91868 A32 1.76502 0.00002 0.00000 0.00800 0.00799 1.77301 A33 2.81383 0.00006 0.00000 -0.01587 -0.01588 2.79795 A34 1.95214 -0.00308 0.00000 -0.00163 -0.00169 1.95045 A35 1.79293 0.00027 0.00000 0.00678 0.00682 1.79974 D1 2.98831 0.00052 0.00000 0.00333 0.00334 2.99165 D2 -1.10042 0.00031 0.00000 -0.00585 -0.00582 -1.10624 D3 0.98643 -0.00045 0.00000 -0.01009 -0.01014 0.97629 D4 -1.18923 0.00019 0.00000 -0.00186 -0.00185 -1.19107 D5 1.00523 -0.00002 0.00000 -0.01105 -0.01101 0.99423 D6 3.09208 -0.00077 0.00000 -0.01529 -0.01533 3.07675 D7 0.88977 0.00038 0.00000 0.00140 0.00141 0.89118 D8 3.08423 0.00017 0.00000 -0.00778 -0.00775 3.07648 D9 -1.11211 -0.00058 0.00000 -0.01203 -0.01207 -1.12418 D10 -1.59396 0.00023 0.00000 -0.00208 -0.00208 -1.59604 D11 0.60778 -0.00017 0.00000 -0.01112 -0.01113 0.59666 D12 2.64684 -0.00022 0.00000 -0.01096 -0.01095 2.63590 D13 0.60205 0.00019 0.00000 -0.00931 -0.00930 0.59275 D14 2.80379 -0.00021 0.00000 -0.01835 -0.01834 2.78545 D15 -1.44033 -0.00026 0.00000 -0.01820 -0.01816 -1.45849 D16 2.59244 0.00050 0.00000 -0.00497 -0.00500 2.58745 D17 -1.48900 0.00010 0.00000 -0.01401 -0.01404 -1.50304 D18 0.55006 0.00005 0.00000 -0.01385 -0.01386 0.53620 D19 2.40801 0.00099 0.00000 0.01232 0.01236 2.42036 D20 0.35651 -0.00035 0.00000 0.00325 0.00322 0.35973 D21 -1.68268 -0.00089 0.00000 0.00502 0.00505 -1.67763 D22 0.98783 -0.00010 0.00000 -0.00289 -0.00294 0.98488 D23 -1.03275 -0.00012 0.00000 -0.00359 -0.00364 -1.03639 D24 3.13717 -0.00007 0.00000 -0.00369 -0.00374 3.13343 D25 -3.09805 -0.00031 0.00000 -0.01013 -0.01013 -3.10818 D26 1.16456 -0.00032 0.00000 -0.01083 -0.01082 1.15373 D27 -0.94871 -0.00027 0.00000 -0.01093 -0.01092 -0.95963 D28 -1.08767 0.00041 0.00000 0.00305 0.00309 -1.08458 D29 -3.10825 0.00040 0.00000 0.00235 0.00239 -3.10586 D30 1.06167 0.00045 0.00000 0.00225 0.00229 1.06397 D31 0.98611 0.00153 0.00000 0.01423 0.01425 1.00036 D32 -1.08152 0.00045 0.00000 0.00959 0.00964 -1.07187 D33 -3.12550 -0.00063 0.00000 0.00408 0.00406 -3.12144 D34 1.00974 -0.00004 0.00000 -0.00135 -0.00134 1.00840 D35 3.09397 0.00003 0.00000 0.00039 0.00039 3.09436 D36 -1.09388 0.00012 0.00000 0.00266 0.00266 -1.09122 D37 -3.13574 -0.00041 0.00000 -0.00602 -0.00602 3.14142 D38 -1.05151 -0.00034 0.00000 -0.00428 -0.00429 -1.05580 D39 1.04382 -0.00025 0.00000 -0.00201 -0.00202 1.04180 D40 -1.08839 0.00020 0.00000 -0.00116 -0.00116 -1.08954 D41 0.99584 0.00027 0.00000 0.00057 0.00057 0.99642 D42 3.09118 0.00036 0.00000 0.00284 0.00284 3.09402 D43 1.00558 0.00088 0.00000 0.00497 0.00486 1.01045 D44 -0.04056 0.00055 0.00000 0.02164 0.02161 -0.01895 D45 0.34792 0.00017 0.00000 -0.02076 -0.02073 0.32719 D46 -1.33892 -0.00048 0.00000 -0.00816 -0.00800 -1.34692 Item Value Threshold Converged? Maximum Force 0.019790 0.000450 NO RMS Force 0.003796 0.000300 NO Maximum Displacement 0.069083 0.001800 NO RMS Displacement 0.024006 0.001200 NO Predicted change in Energy=-2.204253D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.583992 2.309191 0.299082 2 1 0 0.085584 2.590143 -0.627088 3 1 0 -0.001810 2.690546 1.135668 4 1 0 1.564729 2.779583 0.322790 5 6 0 0.733971 0.809692 0.410791 6 1 0 1.364046 0.559711 1.262315 7 6 0 -0.574377 0.006430 0.481527 8 1 0 -0.869947 -0.133163 1.526365 9 6 0 -1.735555 0.563700 -0.321360 10 1 0 -1.428253 0.661997 -1.364518 11 1 0 -1.944574 1.568802 0.046290 12 6 0 -2.995723 -0.286664 -0.215435 13 1 0 -3.309533 -0.389956 0.824580 14 1 0 -3.813472 0.175318 -0.766839 15 1 0 -2.836364 -1.284485 -0.618720 16 8 0 1.440852 0.336861 -0.763944 17 8 0 2.345792 -0.607444 -0.409627 18 1 0 1.662294 -1.405451 0.109357 19 8 0 -0.324617 -1.297381 -0.090880 20 8 0 0.682192 -1.939243 0.544482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088639 0.000000 3 H 1.090170 1.767774 0.000000 4 H 1.087968 1.768056 1.767128 0.000000 5 C 1.511116 2.160464 2.145794 2.139714 0.000000 6 H 2.144058 3.054008 2.534179 2.418846 1.088383 7 C 2.584147 2.887931 2.821385 3.505902 1.536883 8 H 3.096007 3.600944 2.979873 3.982503 2.169340 9 C 2.968499 2.741622 3.106812 4.027027 2.587493 10 H 3.087061 2.559933 3.521460 4.035978 2.801562 11 H 2.646833 2.370257 2.493870 3.722586 2.807795 12 C 4.451691 4.235556 4.433145 5.521710 3.937611 13 H 4.766663 4.745013 4.530706 5.835769 4.237960 14 H 5.002729 4.588415 4.947189 6.074087 4.740094 15 H 5.045364 4.852895 5.187817 6.064050 4.265297 16 O 2.398816 2.633014 3.351064 2.676420 1.450259 17 O 3.480369 3.921784 4.333118 3.552245 2.297678 18 H 3.872635 4.358112 4.538695 4.191609 2.420641 19 O 3.739653 3.945711 4.184757 4.512471 2.410817 20 O 4.256648 4.716339 4.717234 4.805760 2.752670 6 7 8 9 10 6 H 0.000000 7 C 2.161767 0.000000 8 H 2.353832 1.094777 0.000000 9 C 3.480744 1.517732 2.156151 0.000000 10 H 3.835056 2.136996 3.049785 1.091913 0.000000 11 H 3.666599 2.123175 2.498425 1.090452 1.754783 12 C 4.680565 2.536647 2.752518 1.523930 2.162709 13 H 4.789136 2.784939 2.551475 2.167958 3.072127 14 H 5.574220 3.475439 3.744100 2.160331 2.506660 15 H 4.958104 2.827293 3.129493 2.171633 2.515508 16 O 2.039923 2.391972 3.287283 3.215105 2.949266 17 O 2.263066 3.114223 3.783383 4.246971 4.094717 18 H 2.297853 2.671071 3.168419 3.950754 3.999767 19 O 2.851581 1.445667 2.065979 2.346805 2.584440 20 O 2.687932 2.317018 2.575879 3.586071 3.855477 11 12 13 14 15 11 H 0.000000 12 C 2.148527 0.000000 13 H 2.511091 1.091227 0.000000 14 H 2.468959 1.089122 1.762414 0.000000 15 H 3.062478 1.087971 1.762722 1.762868 0.000000 16 O 3.692596 4.513629 5.061406 5.256808 4.576508 17 O 4.832302 5.354661 5.792518 6.219071 5.230376 18 H 4.675431 4.801490 5.124631 5.766331 4.558800 19 O 3.295160 2.858649 3.251340 3.846800 2.566642 20 O 4.410722 4.103115 4.290992 5.138280 3.763241 16 17 18 19 20 16 O 0.000000 17 O 1.355053 0.000000 18 H 1.961464 1.171891 0.000000 19 O 2.498129 2.776454 1.999898 0.000000 20 O 2.732799 2.334861 1.197860 1.352529 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 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 6 0 0.575033 2.310324 0.297568 2 1 0 0.075243 2.587909 -0.628872 3 1 0 -0.013080 2.688875 1.133806 4 1 0 1.553100 2.786247 0.321193 5 6 0 0.733433 0.811761 0.410209 6 1 0 1.364730 0.565843 1.262011 7 6 0 -0.570386 0.001185 0.481160 8 1 0 -0.865381 -0.139445 1.526022 9 6 0 -1.734518 0.551424 -0.322298 10 1 0 -1.427558 0.650825 -1.365452 11 1 0 -1.949270 1.555553 0.044707 12 6 0 -2.989898 -0.305961 -0.216118 13 1 0 -3.303336 -0.410395 0.823895 14 1 0 -3.810122 0.151077 -0.767966 15 1 0 -2.824837 -1.303110 -0.618772 16 8 0 1.443209 0.342215 -0.764098 17 8 0 2.353379 -0.596766 -0.409030 18 1 0 1.674280 -1.398299 0.110294 19 8 0 -0.313167 -1.301542 -0.090412 20 8 0 0.697110 -1.937341 0.545541 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1628932 1.3672863 0.9432623 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.8270225711 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 520.8150311148 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.52D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000165 0.000246 -0.002288 Ang= 0.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -497.830573168 A.U. after 18 cycles NFock= 18 Conv=0.78D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, 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 6 0.000005823 0.000101134 -0.000017983 2 1 0.000047198 0.000008812 -0.000008981 3 1 -0.000057910 -0.000004440 -0.000023328 4 1 0.000020572 0.000009688 0.000038462 5 6 -0.000057293 0.000229204 0.000208747 6 1 -0.000040188 0.000074487 0.000064355 7 6 -0.000221044 0.000168737 0.000191305 8 1 0.000060175 0.000026487 0.000029734 9 6 -0.000110710 0.000137343 0.000009293 10 1 0.000027736 -0.000003117 0.000001057 11 1 -0.000025942 -0.000015415 0.000018911 12 6 -0.000062606 -0.000044491 -0.000032978 13 1 0.000007277 -0.000016115 0.000021219 14 1 -0.000024409 0.000010496 -0.000007353 15 1 0.000005136 -0.000016316 0.000003175 16 8 -0.000697945 0.000867870 -0.000604873 17 8 0.001043916 -0.001045916 -0.000009289 18 1 0.000176907 0.000081706 0.000401283 19 8 -0.001058115 0.000506353 -0.000877596 20 8 0.000961422 -0.001076507 0.000594841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001076507 RMS 0.000384339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001637633 RMS 0.000242801 Search for a saddle point. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.16273 0.00107 0.00189 0.00251 0.00300 Eigenvalues --- 0.00403 0.02276 0.03298 0.03384 0.03469 Eigenvalues --- 0.03767 0.03827 0.04409 0.04467 0.04525 Eigenvalues --- 0.04546 0.05070 0.05498 0.07113 0.07182 Eigenvalues --- 0.07530 0.08711 0.10419 0.10983 0.12131 Eigenvalues --- 0.12243 0.13024 0.13994 0.14595 0.15994 Eigenvalues --- 0.16319 0.17487 0.20146 0.21480 0.21708 Eigenvalues --- 0.23558 0.24101 0.24401 0.26207 0.28313 Eigenvalues --- 0.28834 0.30304 0.31246 0.32369 0.32613 Eigenvalues --- 0.32713 0.33050 0.33063 0.33263 0.33487 Eigenvalues --- 0.33830 0.33878 0.33948 0.41856 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R10 1 0.65025 -0.64814 0.25199 -0.24227 0.07891 R7 D43 D46 A35 A34 1 -0.07222 0.06619 0.05521 0.05196 0.03972 RFO step: Lambda0=6.074063752D-10 Lambda=-4.67848214D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01563523 RMS(Int)= 0.00019602 Iteration 2 RMS(Cart)= 0.00022528 RMS(Int)= 0.00007738 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05723 -0.00001 0.00000 -0.00002 -0.00002 2.05720 R2 2.06012 0.00001 0.00000 -0.00013 -0.00013 2.06000 R3 2.05596 0.00002 0.00000 -0.00007 -0.00007 2.05589 R4 2.85559 0.00011 0.00000 0.00041 0.00041 2.85601 R5 2.05675 0.00001 0.00000 0.00017 0.00017 2.05692 R6 2.90429 0.00027 0.00000 0.00328 0.00333 2.90762 R7 2.74059 0.00048 0.00000 0.00053 0.00057 2.74116 R8 2.06883 0.00001 0.00000 -0.00032 -0.00032 2.06851 R9 2.86810 0.00015 0.00000 0.00055 0.00055 2.86864 R10 2.73192 0.00046 0.00000 -0.00042 -0.00043 2.73148 R11 2.06342 0.00001 0.00000 0.00002 0.00002 2.06343 R12 2.06066 0.00000 0.00000 -0.00017 -0.00017 2.06049 R13 2.87981 0.00010 0.00000 0.00019 0.00019 2.88000 R14 2.06212 0.00002 0.00000 -0.00001 -0.00001 2.06211 R15 2.05814 0.00003 0.00000 -0.00003 -0.00003 2.05811 R16 2.05597 0.00001 0.00000 -0.00010 -0.00010 2.05586 R17 2.56068 0.00153 0.00000 0.00418 0.00419 2.56487 R18 2.21455 0.00022 0.00000 -0.00123 -0.00128 2.21327 R19 2.26363 0.00022 0.00000 0.00106 0.00100 2.26463 R20 2.55591 0.00164 0.00000 0.00508 0.00507 2.56098 A1 1.89291 -0.00001 0.00000 -0.00045 -0.00045 1.89246 A2 1.89617 -0.00001 0.00000 0.00049 0.00049 1.89666 A3 1.94381 0.00001 0.00000 -0.00101 -0.00101 1.94280 A4 1.89275 0.00001 0.00000 0.00027 0.00027 1.89302 A5 1.92168 0.00000 0.00000 0.00017 0.00017 1.92185 A6 1.91554 0.00000 0.00000 0.00055 0.00055 1.91609 A7 1.92113 -0.00003 0.00000 -0.00068 -0.00067 1.92046 A8 2.02367 0.00008 0.00000 0.00003 0.00008 2.02374 A9 1.88812 0.00001 0.00000 -0.00210 -0.00210 1.88602 A10 1.91428 -0.00006 0.00000 -0.00004 -0.00008 1.91420 A11 1.85114 0.00003 0.00000 0.00128 0.00128 1.85241 A12 1.85648 -0.00003 0.00000 0.00167 0.00167 1.85815 A13 1.91814 -0.00007 0.00000 -0.00104 -0.00106 1.91708 A14 2.02090 0.00013 0.00000 0.00066 0.00072 2.02161 A15 1.88186 -0.00002 0.00000 0.00003 -0.00004 1.88182 A16 1.92318 -0.00004 0.00000 -0.00003 -0.00004 1.92314 A17 1.88550 0.00005 0.00000 -0.00004 -0.00003 1.88547 A18 1.82747 -0.00005 0.00000 0.00047 0.00050 1.82797 A19 1.89982 -0.00001 0.00000 0.00002 0.00002 1.89984 A20 1.88255 0.00001 0.00000 0.00011 0.00011 1.88266 A21 1.97251 -0.00002 0.00000 -0.00038 -0.00038 1.97213 A22 1.86823 0.00001 0.00000 0.00005 0.00005 1.86829 A23 1.92769 0.00001 0.00000 -0.00015 -0.00015 1.92753 A24 1.90964 0.00000 0.00000 0.00038 0.00038 1.91001 A25 1.93571 -0.00001 0.00000 -0.00024 -0.00024 1.93546 A26 1.92729 0.00001 0.00000 0.00020 0.00020 1.92750 A27 1.94430 0.00000 0.00000 -0.00020 -0.00020 1.94410 A28 1.88258 0.00000 0.00000 0.00021 0.00021 1.88279 A29 1.88451 -0.00001 0.00000 -0.00034 -0.00034 1.88416 A30 1.88740 0.00000 0.00000 0.00039 0.00039 1.88779 A31 1.91868 0.00024 0.00000 0.00106 0.00096 1.91964 A32 1.77301 0.00005 0.00000 0.00112 0.00074 1.77375 A33 2.79795 -0.00009 0.00000 0.00175 0.00132 2.79928 A34 1.95045 0.00028 0.00000 -0.00112 -0.00125 1.94920 A35 1.79974 -0.00003 0.00000 -0.00006 -0.00046 1.79928 D1 2.99165 -0.00001 0.00000 -0.00965 -0.00965 2.98200 D2 -1.10624 -0.00005 0.00000 -0.01026 -0.01027 -1.11651 D3 0.97629 -0.00003 0.00000 -0.00964 -0.00963 0.96666 D4 -1.19107 -0.00001 0.00000 -0.01076 -0.01075 -1.20183 D5 0.99423 -0.00006 0.00000 -0.01137 -0.01138 0.98285 D6 3.07675 -0.00003 0.00000 -0.01075 -0.01074 3.06602 D7 0.89118 -0.00001 0.00000 -0.00998 -0.00998 0.88121 D8 3.07648 -0.00005 0.00000 -0.01059 -0.01060 3.06588 D9 -1.12418 -0.00003 0.00000 -0.00997 -0.00996 -1.13413 D10 -1.59604 -0.00002 0.00000 -0.02396 -0.02398 -1.62002 D11 0.59666 -0.00003 0.00000 -0.02437 -0.02437 0.57229 D12 2.63590 -0.00003 0.00000 -0.02336 -0.02334 2.61256 D13 0.59275 -0.00005 0.00000 -0.02490 -0.02490 0.56785 D14 2.78545 -0.00006 0.00000 -0.02530 -0.02529 2.76016 D15 -1.45849 -0.00006 0.00000 -0.02429 -0.02426 -1.48276 D16 2.58745 -0.00006 0.00000 -0.02254 -0.02257 2.56487 D17 -1.50304 -0.00007 0.00000 -0.02294 -0.02297 -1.52601 D18 0.53620 -0.00008 0.00000 -0.02193 -0.02193 0.51427 D19 2.42036 0.00000 0.00000 0.01052 0.01057 2.43094 D20 0.35973 0.00002 0.00000 0.01168 0.01174 0.37147 D21 -1.67763 0.00009 0.00000 0.01033 0.01044 -1.66720 D22 0.98488 0.00000 0.00000 -0.00110 -0.00112 0.98376 D23 -1.03639 -0.00001 0.00000 -0.00123 -0.00125 -1.03764 D24 3.13343 -0.00001 0.00000 -0.00155 -0.00156 3.13187 D25 -3.10818 -0.00002 0.00000 -0.00202 -0.00203 -3.11021 D26 1.15373 -0.00003 0.00000 -0.00216 -0.00216 1.15157 D27 -0.95963 -0.00003 0.00000 -0.00247 -0.00247 -0.96210 D28 -1.08458 -0.00001 0.00000 -0.00184 -0.00181 -1.08640 D29 -3.10586 -0.00002 0.00000 -0.00197 -0.00195 -3.10780 D30 1.06397 -0.00002 0.00000 -0.00228 -0.00226 1.06171 D31 1.00036 -0.00004 0.00000 0.02113 0.02105 1.02141 D32 -1.07187 0.00002 0.00000 0.02237 0.02234 -1.04953 D33 -3.12144 0.00007 0.00000 0.02219 0.02215 -3.09930 D34 1.00840 0.00000 0.00000 -0.00345 -0.00345 1.00495 D35 3.09436 0.00000 0.00000 -0.00321 -0.00321 3.09114 D36 -1.09122 0.00001 0.00000 -0.00272 -0.00272 -1.09394 D37 3.14142 -0.00002 0.00000 -0.00381 -0.00381 3.13762 D38 -1.05580 -0.00001 0.00000 -0.00357 -0.00357 -1.05938 D39 1.04180 -0.00001 0.00000 -0.00308 -0.00308 1.03873 D40 -1.08954 -0.00001 0.00000 -0.00360 -0.00360 -1.09315 D41 0.99642 0.00000 0.00000 -0.00337 -0.00337 0.99305 D42 3.09402 0.00001 0.00000 -0.00287 -0.00287 3.09115 D43 1.01045 -0.00005 0.00000 -0.00719 -0.00719 1.00326 D44 -0.01895 0.00003 0.00000 0.08571 0.08570 0.06675 D45 0.32719 -0.00012 0.00000 -0.09523 -0.09522 0.23197 D46 -1.34692 -0.00002 0.00000 0.01141 0.01159 -1.33533 Item Value Threshold Converged? Maximum Force 0.001638 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.049638 0.001800 NO RMS Displacement 0.015657 0.001200 NO Predicted change in Energy=-2.396702D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.583183 2.309804 0.286832 2 1 0 0.100717 2.582017 -0.650309 3 1 0 -0.019903 2.694504 1.109401 4 1 0 1.561435 2.784267 0.325589 5 6 0 0.736125 0.811363 0.410986 6 1 0 1.359600 0.570074 1.269959 7 6 0 -0.572124 0.004203 0.477361 8 1 0 -0.861716 -0.148739 1.521827 9 6 0 -1.738827 0.569463 -0.312368 10 1 0 -1.436767 0.683104 -1.355506 11 1 0 -1.948977 1.568652 0.070188 12 6 0 -2.995792 -0.286536 -0.212489 13 1 0 -3.302082 -0.408284 0.827763 14 1 0 -3.818664 0.181906 -0.750632 15 1 0 -2.835750 -1.277014 -0.633086 16 8 0 1.454692 0.334485 -0.755366 17 8 0 2.352586 -0.615752 -0.390655 18 1 0 1.661699 -1.406879 0.127550 19 8 0 -0.322682 -1.291793 -0.112102 20 8 0 0.672474 -1.950658 0.529892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088626 0.000000 3 H 1.090103 1.767422 0.000000 4 H 1.087931 1.768326 1.767214 0.000000 5 C 1.511334 2.159932 2.146061 2.140275 0.000000 6 H 2.143833 3.052888 2.538111 2.415620 1.088474 7 C 2.585890 2.893005 2.818180 3.507686 1.538644 8 H 3.107632 3.619596 2.993789 3.988128 2.169990 9 C 2.963032 2.747453 3.080897 4.025428 2.589815 10 H 3.069792 2.543035 3.482671 4.028669 2.803284 11 H 2.647276 2.397346 2.463500 3.723699 2.810587 12 C 4.449648 4.243660 4.414738 5.521565 3.939709 13 H 4.772410 4.765044 4.525408 5.839380 4.238910 14 H 4.998053 4.596971 4.919701 6.072561 4.742538 15 H 5.039902 4.849253 5.170900 6.062037 4.267282 16 O 2.397413 2.625963 3.349846 2.679792 1.450562 17 O 3.485492 3.919701 4.340122 3.563573 2.300485 18 H 3.873280 4.353507 4.540171 4.197020 2.420253 19 O 3.735135 3.933870 4.180228 4.511732 2.412044 20 O 4.268324 4.718572 4.732097 4.821981 2.765312 6 7 8 9 10 6 H 0.000000 7 C 2.163326 0.000000 8 H 2.348271 1.094607 0.000000 9 C 3.479082 1.518021 2.156249 0.000000 10 H 3.837383 2.137268 3.049867 1.091921 0.000000 11 H 3.658318 2.123444 2.497763 1.090363 1.754753 12 C 4.679837 2.536650 2.753384 1.524031 2.162695 13 H 4.783723 2.783092 2.550387 2.167869 3.072002 14 H 5.572063 3.475567 3.743920 2.160554 2.508088 15 H 4.963293 2.828182 3.132645 2.171538 2.514182 16 O 2.041197 2.395138 3.284031 3.232650 2.973590 17 O 2.269327 3.113153 3.769274 4.260343 4.120335 18 H 2.303195 2.665237 3.145561 3.957656 4.020942 19 O 2.864737 1.445439 2.065637 2.347307 2.586012 20 O 2.715499 2.318031 2.566046 3.588146 3.865272 11 12 13 14 15 11 H 0.000000 12 C 2.148826 0.000000 13 H 2.512587 1.091220 0.000000 14 H 2.468307 1.089107 1.762531 0.000000 15 H 3.062479 1.087916 1.762452 1.763061 0.000000 16 O 3.713445 4.526278 5.068028 5.275565 4.584733 17 O 4.846384 5.361462 5.788165 6.232990 5.235921 18 H 4.679109 4.802398 5.111420 5.773198 4.563166 19 O 3.295484 2.857646 3.246654 3.847259 2.566546 20 O 4.412355 4.095926 4.273727 5.133994 3.756854 16 17 18 19 20 16 O 0.000000 17 O 1.357269 0.000000 18 H 1.963350 1.171214 0.000000 19 O 2.493517 2.773388 2.002110 0.000000 20 O 2.735989 2.334985 1.198391 1.355210 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 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 6 0 0.566971 2.313833 0.284280 2 1 0 0.082041 2.580725 -0.653119 3 1 0 -0.039079 2.694682 1.106462 4 1 0 1.541270 2.796434 0.322123 5 6 0 0.732346 0.816886 0.410499 6 1 0 1.358007 0.581976 1.269651 7 6 0 -0.569158 -0.000984 0.478339 8 1 0 -0.857221 -0.154850 1.523092 9 6 0 -1.740694 0.553485 -0.311886 10 1 0 -1.439838 0.668157 -1.355259 11 1 0 -1.959017 1.551437 0.069321 12 6 0 -2.990503 -0.312751 -0.210486 13 1 0 -3.295522 -0.435569 0.830015 14 1 0 -3.817356 0.148105 -0.749077 15 1 0 -2.822367 -1.302460 -0.629733 16 8 0 1.454554 0.344336 -0.755366 17 8 0 2.360374 -0.597921 -0.389550 18 1 0 1.676188 -1.394012 0.129940 19 8 0 -0.309136 -1.295698 -0.109368 20 8 0 0.691597 -1.945397 0.533297 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1639807 1.3667012 0.9401004 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.5283359532 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 520.5163387484 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.50D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000458 0.000589 -0.000715 Ang= -0.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 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) = -497.830580324 A.U. after 18 cycles NFock= 18 Conv=0.94D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, 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 6 -0.000003712 -0.000015997 0.000014810 2 1 -0.000041600 0.000011826 -0.000014448 3 1 0.000045649 0.000024560 0.000040056 4 1 0.000026316 0.000010360 -0.000035376 5 6 -0.000104213 -0.000042939 0.000110713 6 1 0.000058673 -0.000064748 -0.000032239 7 6 0.000080318 0.000174276 -0.000100267 8 1 -0.000034332 -0.000052423 -0.000004260 9 6 0.000042252 -0.000073488 -0.000059228 10 1 -0.000022314 0.000001803 -0.000027386 11 1 0.000004499 0.000037328 -0.000007327 12 6 0.000009970 -0.000000043 0.000031352 13 1 -0.000024108 0.000003202 0.000023204 14 1 -0.000017736 0.000011763 -0.000018266 15 1 -0.000002427 -0.000025304 -0.000016529 16 8 0.000220995 -0.000169453 0.000035380 17 8 -0.000109276 0.000390672 0.000146873 18 1 -0.000118533 -0.000192534 -0.000386683 19 8 0.000212575 -0.000276699 0.000278590 20 8 -0.000222996 0.000247837 0.000021031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390672 RMS 0.000121603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363587 RMS 0.000057097 Search for a saddle point. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.16273 0.00164 0.00189 0.00252 0.00312 Eigenvalues --- 0.00443 0.02276 0.03298 0.03384 0.03475 Eigenvalues --- 0.03769 0.03828 0.04410 0.04467 0.04525 Eigenvalues --- 0.04547 0.05074 0.05506 0.07113 0.07180 Eigenvalues --- 0.07530 0.08696 0.10419 0.10983 0.12131 Eigenvalues --- 0.12243 0.13026 0.13994 0.14595 0.15994 Eigenvalues --- 0.16319 0.17491 0.20146 0.21483 0.21707 Eigenvalues --- 0.23557 0.24097 0.24407 0.26205 0.28309 Eigenvalues --- 0.28823 0.30304 0.31260 0.32370 0.32617 Eigenvalues --- 0.32715 0.33050 0.33063 0.33266 0.33488 Eigenvalues --- 0.33831 0.33883 0.33950 0.41784 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R10 1 0.65017 -0.64821 0.25204 -0.24248 0.07953 R7 D43 D46 A35 A34 1 -0.07279 0.06382 0.05399 0.05136 0.04032 RFO step: Lambda0=8.104214938D-10 Lambda=-1.47245652D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00717955 RMS(Int)= 0.00004680 Iteration 2 RMS(Cart)= 0.00005063 RMS(Int)= 0.00002014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05720 0.00003 0.00000 0.00005 0.00005 2.05726 R2 2.06000 0.00001 0.00000 0.00009 0.00009 2.06009 R3 2.05589 0.00003 0.00000 0.00010 0.00010 2.05599 R4 2.85601 0.00003 0.00000 -0.00002 -0.00002 2.85598 R5 2.05692 0.00002 0.00000 -0.00005 -0.00005 2.05687 R6 2.90762 -0.00001 0.00000 -0.00137 -0.00136 2.90626 R7 2.74116 -0.00001 0.00000 0.00041 0.00042 2.74158 R8 2.06851 0.00001 0.00000 0.00016 0.00016 2.06866 R9 2.86864 0.00003 0.00000 -0.00004 -0.00004 2.86861 R10 2.73148 0.00002 0.00000 0.00091 0.00091 2.73240 R11 2.06343 0.00002 0.00000 0.00002 0.00002 2.06345 R12 2.06049 0.00003 0.00000 0.00013 0.00013 2.06062 R13 2.88000 0.00004 0.00000 0.00012 0.00012 2.88012 R14 2.06211 0.00003 0.00000 0.00007 0.00007 2.06217 R15 2.05811 0.00003 0.00000 0.00008 0.00008 2.05820 R16 2.05586 0.00003 0.00000 0.00010 0.00010 2.05596 R17 2.56487 -0.00032 0.00000 -0.00053 -0.00052 2.56434 R18 2.21327 0.00007 0.00000 0.00110 0.00109 2.21436 R19 2.26463 0.00003 0.00000 -0.00003 -0.00005 2.26458 R20 2.56098 -0.00036 0.00000 -0.00086 -0.00086 2.56011 A1 1.89246 0.00000 0.00000 0.00023 0.00023 1.89269 A2 1.89666 -0.00001 0.00000 -0.00024 -0.00024 1.89642 A3 1.94280 0.00001 0.00000 0.00050 0.00050 1.94330 A4 1.89302 -0.00001 0.00000 -0.00012 -0.00012 1.89290 A5 1.92185 0.00002 0.00000 -0.00002 -0.00002 1.92184 A6 1.91609 -0.00001 0.00000 -0.00036 -0.00036 1.91573 A7 1.92046 0.00000 0.00000 0.00036 0.00036 1.92081 A8 2.02374 0.00003 0.00000 0.00010 0.00011 2.02385 A9 1.88602 -0.00005 0.00000 0.00070 0.00069 1.88671 A10 1.91420 0.00000 0.00000 -0.00002 -0.00003 1.91417 A11 1.85241 -0.00002 0.00000 -0.00072 -0.00072 1.85169 A12 1.85815 0.00002 0.00000 -0.00051 -0.00051 1.85764 A13 1.91708 -0.00001 0.00000 0.00027 0.00027 1.91735 A14 2.02161 0.00003 0.00000 0.00005 0.00006 2.02168 A15 1.88182 0.00003 0.00000 0.00033 0.00031 1.88213 A16 1.92314 0.00002 0.00000 0.00006 0.00006 1.92320 A17 1.88547 -0.00004 0.00000 -0.00027 -0.00026 1.88521 A18 1.82797 -0.00002 0.00000 -0.00050 -0.00049 1.82747 A19 1.89984 0.00001 0.00000 0.00001 0.00001 1.89985 A20 1.88266 0.00000 0.00000 -0.00006 -0.00006 1.88260 A21 1.97213 0.00000 0.00000 0.00013 0.00013 1.97226 A22 1.86829 -0.00001 0.00000 0.00002 0.00002 1.86830 A23 1.92753 -0.00001 0.00000 0.00007 0.00007 1.92760 A24 1.91001 0.00000 0.00000 -0.00017 -0.00017 1.90984 A25 1.93546 0.00002 0.00000 0.00013 0.00013 1.93559 A26 1.92750 -0.00001 0.00000 -0.00013 -0.00013 1.92736 A27 1.94410 0.00001 0.00000 0.00009 0.00009 1.94419 A28 1.88279 -0.00001 0.00000 -0.00008 -0.00008 1.88270 A29 1.88416 0.00000 0.00000 0.00015 0.00015 1.88431 A30 1.88779 0.00000 0.00000 -0.00016 -0.00016 1.88763 A31 1.91964 -0.00004 0.00000 -0.00046 -0.00048 1.91916 A32 1.77375 -0.00001 0.00000 -0.00024 -0.00034 1.77340 A33 2.79928 0.00008 0.00000 0.00028 0.00017 2.79945 A34 1.94920 0.00001 0.00000 0.00088 0.00085 1.95005 A35 1.79928 -0.00003 0.00000 -0.00001 -0.00011 1.79917 D1 2.98200 -0.00001 0.00000 0.00457 0.00457 2.98657 D2 -1.11651 0.00003 0.00000 0.00493 0.00492 -1.11159 D3 0.96666 0.00004 0.00000 0.00485 0.00485 0.97151 D4 -1.20183 0.00001 0.00000 0.00518 0.00518 -1.19665 D5 0.98285 0.00004 0.00000 0.00553 0.00553 0.98837 D6 3.06602 0.00006 0.00000 0.00545 0.00545 3.07147 D7 0.88121 0.00000 0.00000 0.00479 0.00479 0.88600 D8 3.06588 0.00003 0.00000 0.00515 0.00515 3.07103 D9 -1.13413 0.00005 0.00000 0.00507 0.00507 -1.12906 D10 -1.62002 0.00000 0.00000 0.01071 0.01071 -1.60931 D11 0.57229 0.00003 0.00000 0.01106 0.01106 0.58335 D12 2.61256 0.00004 0.00000 0.01069 0.01070 2.62326 D13 0.56785 0.00003 0.00000 0.01126 0.01126 0.57911 D14 2.76016 0.00007 0.00000 0.01161 0.01161 2.77177 D15 -1.48276 0.00007 0.00000 0.01124 0.01124 -1.47151 D16 2.56487 0.00003 0.00000 0.01014 0.01013 2.57501 D17 -1.52601 0.00006 0.00000 0.01049 0.01049 -1.51552 D18 0.51427 0.00006 0.00000 0.01012 0.01012 0.52439 D19 2.43094 -0.00002 0.00000 -0.00478 -0.00477 2.42617 D20 0.37147 0.00001 0.00000 -0.00517 -0.00516 0.36632 D21 -1.66720 0.00001 0.00000 -0.00456 -0.00454 -1.67174 D22 0.98376 0.00002 0.00000 0.00082 0.00082 0.98458 D23 -1.03764 0.00002 0.00000 0.00083 0.00082 -1.03682 D24 3.13187 0.00002 0.00000 0.00101 0.00100 3.13287 D25 -3.11021 0.00004 0.00000 0.00128 0.00128 -3.10893 D26 1.15157 0.00004 0.00000 0.00129 0.00129 1.15286 D27 -0.96210 0.00004 0.00000 0.00147 0.00147 -0.96064 D28 -1.08640 -0.00001 0.00000 0.00073 0.00074 -1.08566 D29 -3.10780 -0.00001 0.00000 0.00074 0.00074 -3.10706 D30 1.06171 -0.00001 0.00000 0.00092 0.00092 1.06263 D31 1.02141 -0.00004 0.00000 -0.00993 -0.00994 1.01146 D32 -1.04953 -0.00002 0.00000 -0.01028 -0.01029 -1.05982 D33 -3.09930 -0.00001 0.00000 -0.00998 -0.00998 -3.10928 D34 1.00495 0.00000 0.00000 0.00146 0.00146 1.00641 D35 3.09114 0.00000 0.00000 0.00135 0.00135 3.09249 D36 -1.09394 -0.00001 0.00000 0.00112 0.00112 -1.09282 D37 3.13762 0.00002 0.00000 0.00162 0.00162 3.13923 D38 -1.05938 0.00001 0.00000 0.00151 0.00151 -1.05787 D39 1.03873 0.00001 0.00000 0.00128 0.00128 1.04001 D40 -1.09315 0.00000 0.00000 0.00157 0.00157 -1.09157 D41 0.99305 0.00000 0.00000 0.00146 0.00146 0.99451 D42 3.09115 -0.00001 0.00000 0.00123 0.00123 3.09239 D43 1.00326 0.00002 0.00000 0.00404 0.00403 1.00730 D44 0.06675 -0.00009 0.00000 -0.04434 -0.04434 0.02242 D45 0.23197 0.00008 0.00000 0.04831 0.04831 0.28028 D46 -1.33533 0.00007 0.00000 -0.00552 -0.00546 -1.34079 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.023068 0.001800 NO RMS Displacement 0.007179 0.001200 NO Predicted change in Energy=-7.406271D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.583800 2.309956 0.292573 2 1 0 0.094100 2.586294 -0.639627 3 1 0 -0.011291 2.693360 1.121608 4 1 0 1.563403 2.782255 0.324430 5 6 0 0.735120 0.810904 0.411066 6 1 0 1.361415 0.565466 1.266772 7 6 0 -0.573295 0.005523 0.479095 8 1 0 -0.865570 -0.141423 1.523762 9 6 0 -1.737709 0.566857 -0.316753 10 1 0 -1.433384 0.673249 -1.360008 11 1 0 -1.947452 1.568854 0.058810 12 6 0 -2.996087 -0.286803 -0.213710 13 1 0 -3.305633 -0.400001 0.826582 14 1 0 -3.816795 0.178556 -0.757886 15 1 0 -2.836270 -1.280743 -0.626284 16 8 0 1.449040 0.336036 -0.759231 17 8 0 2.350393 -0.612186 -0.398862 18 1 0 1.662272 -1.407102 0.118530 19 8 0 -0.323924 -1.294537 -0.102581 20 8 0 0.677096 -1.946328 0.536548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088653 0.000000 3 H 1.090152 1.767631 0.000000 4 H 1.087982 1.768236 1.767217 0.000000 5 C 1.511322 2.160294 2.146075 2.140043 0.000000 6 H 2.144060 3.053553 2.536400 2.417222 1.088448 7 C 2.585357 2.890905 2.820131 3.507084 1.537927 8 H 3.102540 3.611323 2.987895 3.985750 2.169615 9 C 2.966323 2.745523 3.093770 4.026964 2.589240 10 H 3.078777 2.551842 3.501659 4.033110 2.803224 11 H 2.647850 2.385567 2.478462 3.724110 2.809763 12 C 4.451412 4.240913 4.424189 5.522469 3.939189 13 H 4.770400 4.756670 4.528644 5.838358 4.238706 14 H 5.001156 4.594158 4.933416 6.074306 4.741966 15 H 5.043242 4.851929 5.179684 6.063739 4.266838 16 O 2.398185 2.629416 3.350686 2.677945 1.450784 17 O 3.483942 3.921620 4.337743 3.558755 2.300060 18 H 3.874263 4.356739 4.541010 4.195579 2.421723 19 O 3.737977 3.940052 4.183264 4.512712 2.412113 20 O 4.264292 4.718891 4.726825 4.815603 2.760696 6 7 8 9 10 6 H 0.000000 7 C 2.162654 0.000000 8 H 2.350574 1.094690 0.000000 9 C 3.480247 1.518001 2.156335 0.000000 10 H 3.836990 2.137267 3.049956 1.091931 0.000000 11 H 3.662589 2.123429 2.498320 1.090431 1.754827 12 C 4.680385 2.536799 2.753007 1.524096 2.162808 13 H 4.786149 2.784038 2.550849 2.168044 3.072191 14 H 5.573401 3.475680 3.744066 2.160550 2.507572 15 H 4.961119 2.827967 3.131199 2.171697 2.514860 16 O 2.040834 2.394270 3.285946 3.225590 2.963615 17 O 2.266999 3.114535 3.776310 4.255521 4.110123 18 H 2.302174 2.668948 3.156994 3.955484 4.012109 19 O 2.859214 1.445921 2.065924 2.347220 2.585382 20 O 2.703818 2.318729 2.571399 3.588245 3.861766 11 12 13 14 15 11 H 0.000000 12 C 2.148806 0.000000 13 H 2.512075 1.091256 0.000000 14 H 2.468677 1.089151 1.762542 0.000000 15 H 3.062606 1.087968 1.762620 1.763037 0.000000 16 O 3.704752 4.521578 5.065912 5.268189 4.582087 17 O 4.841268 5.359571 5.791145 6.228031 5.234516 18 H 4.678674 4.802683 5.118171 5.770840 4.561534 19 O 3.295588 2.858029 3.248711 3.847021 2.566386 20 O 4.412822 4.099900 4.282216 5.136706 3.760176 16 17 18 19 20 16 O 0.000000 17 O 1.356992 0.000000 18 H 1.963278 1.171791 0.000000 19 O 2.496669 2.775852 2.001634 0.000000 20 O 2.735713 2.335562 1.198365 1.354754 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 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 6 0 0.571001 2.312649 0.290418 2 1 0 0.079309 2.584580 -0.642030 3 1 0 -0.026692 2.692751 1.119101 4 1 0 1.547280 2.791820 0.321698 5 6 0 0.732809 0.814817 0.410467 6 1 0 1.360870 0.574661 1.266377 7 6 0 -0.569937 0.000379 0.479450 8 1 0 -0.861097 -0.147513 1.524295 9 6 0 -1.738308 0.552722 -0.316887 10 1 0 -1.434816 0.660147 -1.360279 11 1 0 -1.955024 1.553622 0.057644 12 6 0 -2.990679 -0.309607 -0.212844 13 1 0 -3.299346 -0.423877 0.827591 14 1 0 -3.814663 0.149431 -0.757438 15 1 0 -2.823947 -1.302837 -0.624392 16 8 0 1.449942 0.343727 -0.759392 17 8 0 2.357931 -0.597791 -0.398107 18 1 0 1.675426 -1.396957 0.120175 19 8 0 -0.311526 -1.298514 -0.100886 20 8 0 0.694076 -1.942621 0.538841 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1625030 1.3664130 0.9410650 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.5437457606 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 520.5317513881 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.51D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts19.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 -0.000254 0.000364 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 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) = -497.830587764 A.U. after 16 cycles NFock= 16 Conv=0.84D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, 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 6 0.000001415 -0.000001588 -0.000000910 2 1 -0.000000626 0.000000244 -0.000001118 3 1 -0.000001627 -0.000000258 0.000002130 4 1 0.000001842 0.000000569 0.000000290 5 6 0.000005685 -0.000010867 0.000000047 6 1 0.000001747 -0.000002367 0.000000415 7 6 0.000007313 -0.000011655 0.000000157 8 1 -0.000001129 -0.000000315 0.000001271 9 6 0.000001233 -0.000003509 0.000000154 10 1 0.000000516 0.000000478 -0.000002176 11 1 0.000001049 0.000003090 0.000000599 12 6 0.000000149 0.000000395 0.000000038 13 1 -0.000000932 0.000000290 0.000001071 14 1 -0.000001275 0.000001417 -0.000000925 15 1 -0.000000192 -0.000000637 -0.000001058 16 8 0.000034555 -0.000048906 0.000017213 17 8 -0.000046432 0.000046809 -0.000017039 18 1 -0.000004069 0.000006774 0.000004256 19 8 0.000056043 -0.000024607 0.000027773 20 8 -0.000055268 0.000044645 -0.000032188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056043 RMS 0.000018078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078109 RMS 0.000011337 Search for a saddle point. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.16273 0.00168 0.00189 0.00252 0.00312 Eigenvalues --- 0.00440 0.02278 0.03298 0.03384 0.03474 Eigenvalues --- 0.03768 0.03828 0.04410 0.04467 0.04525 Eigenvalues --- 0.04547 0.05073 0.05502 0.07113 0.07182 Eigenvalues --- 0.07531 0.08707 0.10420 0.10984 0.12131 Eigenvalues --- 0.12243 0.13025 0.13994 0.14595 0.15994 Eigenvalues --- 0.16319 0.17488 0.20146 0.21481 0.21709 Eigenvalues --- 0.23558 0.24102 0.24403 0.26211 0.28314 Eigenvalues --- 0.28835 0.30304 0.31255 0.32369 0.32615 Eigenvalues --- 0.32714 0.33050 0.33063 0.33265 0.33488 Eigenvalues --- 0.33831 0.33880 0.33949 0.41870 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R10 1 0.65020 -0.64818 0.25197 -0.24240 0.07923 R7 D43 D46 A35 A34 1 -0.07250 0.06504 0.05462 0.05168 0.04004 RFO step: Lambda0=6.325287516D-12 Lambda=-3.93965365D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011929 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05726 0.00000 0.00000 0.00001 0.00001 2.05726 R2 2.06009 0.00000 0.00000 0.00001 0.00001 2.06010 R3 2.05599 0.00000 0.00000 0.00001 0.00001 2.05599 R4 2.85598 0.00000 0.00000 0.00000 0.00000 2.85598 R5 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R6 2.90626 -0.00001 0.00000 -0.00003 -0.00003 2.90623 R7 2.74158 -0.00001 0.00000 0.00001 0.00001 2.74159 R8 2.06866 0.00000 0.00000 0.00001 0.00001 2.06867 R9 2.86861 0.00000 0.00000 0.00000 0.00000 2.86860 R10 2.73240 -0.00002 0.00000 -0.00003 -0.00003 2.73237 R11 2.06345 0.00000 0.00000 0.00001 0.00001 2.06346 R12 2.06062 0.00000 0.00000 0.00001 0.00001 2.06062 R13 2.88012 0.00000 0.00000 0.00000 0.00000 2.88013 R14 2.06217 0.00000 0.00000 0.00000 0.00000 2.06218 R15 2.05820 0.00000 0.00000 0.00001 0.00001 2.05820 R16 2.05596 0.00000 0.00000 0.00001 0.00001 2.05597 R17 2.56434 -0.00007 0.00000 -0.00019 -0.00019 2.56415 R18 2.21436 -0.00001 0.00000 -0.00002 -0.00002 2.21435 R19 2.26458 -0.00001 0.00000 0.00003 0.00003 2.26461 R20 2.56011 -0.00008 0.00000 -0.00021 -0.00021 2.55990 A1 1.89269 0.00000 0.00000 0.00000 0.00000 1.89269 A2 1.89642 0.00000 0.00000 0.00000 0.00000 1.89641 A3 1.94330 0.00000 0.00000 0.00000 0.00000 1.94329 A4 1.89290 0.00000 0.00000 0.00001 0.00001 1.89290 A5 1.92184 0.00000 0.00000 -0.00001 -0.00001 1.92183 A6 1.91573 0.00000 0.00000 0.00001 0.00001 1.91574 A7 1.92081 0.00000 0.00000 0.00002 0.00002 1.92083 A8 2.02385 0.00000 0.00000 0.00001 0.00001 2.02386 A9 1.88671 0.00000 0.00000 0.00003 0.00003 1.88674 A10 1.91417 0.00000 0.00000 0.00002 0.00002 1.91420 A11 1.85169 0.00000 0.00000 -0.00001 -0.00001 1.85168 A12 1.85764 0.00000 0.00000 -0.00008 -0.00008 1.85756 A13 1.91735 0.00000 0.00000 0.00003 0.00003 1.91738 A14 2.02168 0.00000 0.00000 -0.00001 -0.00001 2.02167 A15 1.88213 0.00000 0.00000 -0.00007 -0.00007 1.88206 A16 1.92320 0.00000 0.00000 0.00001 0.00001 1.92321 A17 1.88521 0.00000 0.00000 0.00001 0.00001 1.88522 A18 1.82747 0.00000 0.00000 0.00002 0.00002 1.82749 A19 1.89985 0.00000 0.00000 -0.00001 -0.00001 1.89984 A20 1.88260 0.00000 0.00000 0.00000 0.00000 1.88260 A21 1.97226 0.00000 0.00000 0.00001 0.00001 1.97227 A22 1.86830 0.00000 0.00000 -0.00001 -0.00001 1.86830 A23 1.92760 0.00000 0.00000 0.00000 0.00000 1.92760 A24 1.90984 0.00000 0.00000 0.00001 0.00001 1.90985 A25 1.93559 0.00000 0.00000 0.00001 0.00001 1.93560 A26 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.88270 0.00000 0.00000 0.00000 0.00000 1.88270 A29 1.88431 0.00000 0.00000 0.00000 0.00000 1.88432 A30 1.88763 0.00000 0.00000 0.00000 0.00000 1.88763 A31 1.91916 -0.00001 0.00000 -0.00001 -0.00001 1.91915 A32 1.77340 -0.00001 0.00000 -0.00002 -0.00002 1.77338 A33 2.79945 0.00000 0.00000 -0.00010 -0.00010 2.79935 A34 1.95005 -0.00002 0.00000 -0.00004 -0.00004 1.95001 A35 1.79917 0.00000 0.00000 0.00002 0.00002 1.79919 D1 2.98657 0.00000 0.00000 -0.00005 -0.00005 2.98652 D2 -1.11159 0.00000 0.00000 0.00001 0.00001 -1.11158 D3 0.97151 0.00000 0.00000 -0.00006 -0.00006 0.97145 D4 -1.19665 0.00000 0.00000 -0.00006 -0.00006 -1.19671 D5 0.98837 0.00000 0.00000 0.00000 0.00000 0.98837 D6 3.07147 0.00000 0.00000 -0.00007 -0.00007 3.07140 D7 0.88600 0.00000 0.00000 -0.00005 -0.00005 0.88595 D8 3.07103 0.00000 0.00000 0.00000 0.00000 3.07103 D9 -1.12906 0.00000 0.00000 -0.00007 -0.00007 -1.12913 D10 -1.60931 0.00000 0.00000 0.00010 0.00010 -1.60921 D11 0.58335 0.00000 0.00000 0.00014 0.00014 0.58350 D12 2.62326 0.00000 0.00000 0.00012 0.00012 2.62337 D13 0.57911 0.00000 0.00000 0.00016 0.00016 0.57926 D14 2.77177 0.00000 0.00000 0.00020 0.00020 2.77196 D15 -1.47151 0.00000 0.00000 0.00017 0.00017 -1.47134 D16 2.57501 0.00000 0.00000 0.00011 0.00011 2.57512 D17 -1.51552 0.00000 0.00000 0.00015 0.00015 -1.51537 D18 0.52439 0.00000 0.00000 0.00013 0.00013 0.52451 D19 2.42617 0.00000 0.00000 -0.00015 -0.00015 2.42601 D20 0.36632 0.00000 0.00000 -0.00018 -0.00018 0.36613 D21 -1.67174 -0.00001 0.00000 -0.00017 -0.00017 -1.67190 D22 0.98458 0.00000 0.00000 0.00004 0.00004 0.98462 D23 -1.03682 0.00000 0.00000 0.00005 0.00005 -1.03677 D24 3.13287 0.00000 0.00000 0.00004 0.00004 3.13291 D25 -3.10893 0.00000 0.00000 0.00009 0.00009 -3.10884 D26 1.15286 0.00000 0.00000 0.00010 0.00010 1.15296 D27 -0.96064 0.00000 0.00000 0.00009 0.00009 -0.96055 D28 -1.08566 0.00000 0.00000 0.00012 0.00012 -1.08554 D29 -3.10706 0.00000 0.00000 0.00013 0.00013 -3.10693 D30 1.06263 0.00000 0.00000 0.00012 0.00012 1.06275 D31 1.01146 0.00001 0.00000 -0.00001 -0.00001 1.01145 D32 -1.05982 0.00000 0.00000 -0.00001 -0.00001 -1.05983 D33 -3.10928 0.00000 0.00000 -0.00005 -0.00005 -3.10932 D34 1.00641 0.00000 0.00000 0.00004 0.00004 1.00645 D35 3.09249 0.00000 0.00000 0.00004 0.00004 3.09253 D36 -1.09282 0.00000 0.00000 0.00003 0.00003 -1.09279 D37 3.13923 0.00000 0.00000 0.00003 0.00003 3.13926 D38 -1.05787 0.00000 0.00000 0.00003 0.00003 -1.05784 D39 1.04001 0.00000 0.00000 0.00002 0.00002 1.04003 D40 -1.09157 0.00000 0.00000 0.00003 0.00003 -1.09155 D41 0.99451 0.00000 0.00000 0.00003 0.00003 0.99454 D42 3.09239 0.00000 0.00000 0.00002 0.00002 3.09241 D43 1.00730 0.00000 0.00000 -0.00010 -0.00010 1.00720 D44 0.02242 0.00001 0.00000 0.00055 0.00055 0.02296 D45 0.28028 0.00000 0.00000 -0.00043 -0.00043 0.27985 D46 -1.34079 -0.00001 0.00000 -0.00008 -0.00008 -1.34087 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000370 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-1.969511D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.088 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5113 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0884 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5379 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4508 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0947 -DE/DX = 0.0 ! ! R9 R(7,9) 1.518 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4459 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0904 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5241 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0913 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0892 -DE/DX = 0.0 ! ! R16 R(12,15) 1.088 -DE/DX = 0.0 ! ! R17 R(16,17) 1.357 -DE/DX = -0.0001 ! ! R18 R(17,18) 1.1718 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1984 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3548 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 108.4433 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6566 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.3428 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.455 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.1131 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.7633 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.0545 -DE/DX = 0.0 ! ! A8 A(1,5,7) 115.9581 -DE/DX = 0.0 ! ! A9 A(1,5,16) 108.1006 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.6741 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.0942 -DE/DX = 0.0 ! ! A12 A(7,5,16) 106.435 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.856 -DE/DX = 0.0 ! ! A14 A(5,7,9) 115.8335 -DE/DX = 0.0 ! ! A15 A(5,7,19) 107.8382 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.1911 -DE/DX = 0.0 ! ! A17 A(8,7,19) 108.0145 -DE/DX = 0.0 ! ! A18 A(9,7,19) 104.7064 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.8534 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.8648 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.0024 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.046 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.4434 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.4257 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.9013 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.4298 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.3939 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.8709 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9633 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.1534 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.9598 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.6086 -DE/DX = 0.0 ! ! A33 A(17,18,20) 160.3964 -DE/DX = 0.0 ! ! A34 A(7,19,20) 111.7297 -DE/DX = 0.0 ! ! A35 A(18,20,19) 103.0849 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 171.118 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -63.6892 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 55.6633 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -68.5631 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 56.6297 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 175.9823 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 50.7641 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 175.9569 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -64.6905 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -92.2066 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 33.4235 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 150.3016 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 33.1804 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 158.8105 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -84.3114 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 147.5369 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -86.833 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 30.0451 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 139.0092 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 20.9885 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -95.7834 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 56.4123 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -59.4054 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 179.5003 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -178.1284 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 66.0538 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -55.0404 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) -62.2038 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -178.0215 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 60.8842 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 57.9526 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -60.7233 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -178.1485 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 57.6628 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) 177.1868 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -62.6139 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) 179.8647 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -60.6114 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 59.588 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -62.5426 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 56.9814 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 177.1807 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 57.7138 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) 1.2843 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) 16.0589 -DE/DX = 0.0 ! ! D46 D(7,19,20,18) -76.8217 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.583800 2.309956 0.292573 2 1 0 0.094100 2.586294 -0.639627 3 1 0 -0.011291 2.693360 1.121608 4 1 0 1.563403 2.782255 0.324430 5 6 0 0.735120 0.810904 0.411066 6 1 0 1.361415 0.565466 1.266772 7 6 0 -0.573295 0.005523 0.479095 8 1 0 -0.865570 -0.141423 1.523762 9 6 0 -1.737709 0.566857 -0.316753 10 1 0 -1.433384 0.673249 -1.360008 11 1 0 -1.947452 1.568854 0.058810 12 6 0 -2.996087 -0.286803 -0.213710 13 1 0 -3.305633 -0.400001 0.826582 14 1 0 -3.816795 0.178556 -0.757886 15 1 0 -2.836270 -1.280743 -0.626284 16 8 0 1.449040 0.336036 -0.759231 17 8 0 2.350393 -0.612186 -0.398862 18 1 0 1.662272 -1.407102 0.118530 19 8 0 -0.323924 -1.294537 -0.102581 20 8 0 0.677096 -1.946328 0.536548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088653 0.000000 3 H 1.090152 1.767631 0.000000 4 H 1.087982 1.768236 1.767217 0.000000 5 C 1.511322 2.160294 2.146075 2.140043 0.000000 6 H 2.144060 3.053553 2.536400 2.417222 1.088448 7 C 2.585357 2.890905 2.820131 3.507084 1.537927 8 H 3.102540 3.611323 2.987895 3.985750 2.169615 9 C 2.966323 2.745523 3.093770 4.026964 2.589240 10 H 3.078777 2.551842 3.501659 4.033110 2.803224 11 H 2.647850 2.385567 2.478462 3.724110 2.809763 12 C 4.451412 4.240913 4.424189 5.522469 3.939189 13 H 4.770400 4.756670 4.528644 5.838358 4.238706 14 H 5.001156 4.594158 4.933416 6.074306 4.741966 15 H 5.043242 4.851929 5.179684 6.063739 4.266838 16 O 2.398185 2.629416 3.350686 2.677945 1.450784 17 O 3.483942 3.921620 4.337743 3.558755 2.300060 18 H 3.874263 4.356739 4.541010 4.195579 2.421723 19 O 3.737977 3.940052 4.183264 4.512712 2.412113 20 O 4.264292 4.718891 4.726825 4.815603 2.760696 6 7 8 9 10 6 H 0.000000 7 C 2.162654 0.000000 8 H 2.350574 1.094690 0.000000 9 C 3.480247 1.518001 2.156335 0.000000 10 H 3.836990 2.137267 3.049956 1.091931 0.000000 11 H 3.662589 2.123429 2.498320 1.090431 1.754827 12 C 4.680385 2.536799 2.753007 1.524096 2.162808 13 H 4.786149 2.784038 2.550849 2.168044 3.072191 14 H 5.573401 3.475680 3.744066 2.160550 2.507572 15 H 4.961119 2.827967 3.131199 2.171697 2.514860 16 O 2.040834 2.394270 3.285946 3.225590 2.963615 17 O 2.266999 3.114535 3.776310 4.255521 4.110123 18 H 2.302174 2.668948 3.156994 3.955484 4.012109 19 O 2.859214 1.445921 2.065924 2.347220 2.585382 20 O 2.703818 2.318729 2.571399 3.588245 3.861766 11 12 13 14 15 11 H 0.000000 12 C 2.148806 0.000000 13 H 2.512075 1.091256 0.000000 14 H 2.468677 1.089151 1.762542 0.000000 15 H 3.062606 1.087968 1.762620 1.763037 0.000000 16 O 3.704752 4.521578 5.065912 5.268189 4.582087 17 O 4.841268 5.359571 5.791145 6.228031 5.234516 18 H 4.678674 4.802683 5.118171 5.770840 4.561534 19 O 3.295588 2.858029 3.248711 3.847021 2.566386 20 O 4.412822 4.099900 4.282216 5.136706 3.760176 16 17 18 19 20 16 O 0.000000 17 O 1.356992 0.000000 18 H 1.963278 1.171791 0.000000 19 O 2.496669 2.775852 2.001634 0.000000 20 O 2.735713 2.335562 1.198365 1.354754 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 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 6 0 0.571001 2.312649 0.290418 2 1 0 0.079309 2.584580 -0.642030 3 1 0 -0.026692 2.692751 1.119101 4 1 0 1.547280 2.791820 0.321698 5 6 0 0.732809 0.814817 0.410467 6 1 0 1.360870 0.574661 1.266377 7 6 0 -0.569937 0.000379 0.479450 8 1 0 -0.861097 -0.147513 1.524295 9 6 0 -1.738308 0.552722 -0.316887 10 1 0 -1.434816 0.660147 -1.360279 11 1 0 -1.955024 1.553622 0.057644 12 6 0 -2.990679 -0.309607 -0.212844 13 1 0 -3.299346 -0.423877 0.827591 14 1 0 -3.814663 0.149431 -0.757438 15 1 0 -2.823947 -1.302837 -0.624392 16 8 0 1.449942 0.343727 -0.759392 17 8 0 2.357931 -0.597791 -0.398107 18 1 0 1.675426 -1.396957 0.120175 19 8 0 -0.311526 -1.298514 -0.100886 20 8 0 0.694076 -1.942621 0.538841 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1625030 1.3664130 0.9410650 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35660 -19.35305 -19.32509 -19.32008 -10.36572 Alpha occ. eigenvalues -- -10.36376 -10.30351 -10.30224 -10.28400 -1.29713 Alpha occ. eigenvalues -- -1.26448 -1.03836 -0.97846 -0.90304 -0.86413 Alpha occ. eigenvalues -- -0.80049 -0.74064 -0.69143 -0.67619 -0.62383 Alpha occ. eigenvalues -- -0.60682 -0.58281 -0.57431 -0.54392 -0.53411 Alpha occ. eigenvalues -- -0.52599 -0.50445 -0.50195 -0.49694 -0.47674 Alpha occ. eigenvalues -- -0.46428 -0.44170 -0.42668 -0.40305 -0.38457 Alpha occ. eigenvalues -- -0.36914 -0.35380 Alpha virt. eigenvalues -- 0.02504 0.03293 0.03535 0.04454 0.05361 Alpha virt. eigenvalues -- 0.05480 0.05788 0.06287 0.07266 0.07691 Alpha virt. eigenvalues -- 0.07964 0.09780 0.10413 0.10752 0.11167 Alpha virt. eigenvalues -- 0.11287 0.11595 0.12166 0.12982 0.13228 Alpha virt. eigenvalues -- 0.13502 0.14008 0.14148 0.14912 0.15339 Alpha virt. eigenvalues -- 0.15648 0.16037 0.16313 0.16561 0.17694 Alpha virt. eigenvalues -- 0.18230 0.18978 0.19773 0.20256 0.20818 Alpha virt. eigenvalues -- 0.20997 0.21632 0.22055 0.22529 0.22669 Alpha virt. eigenvalues -- 0.23105 0.23760 0.24095 0.25368 0.25536 Alpha virt. eigenvalues -- 0.25736 0.26747 0.27134 0.27783 0.28090 Alpha virt. eigenvalues -- 0.28568 0.29060 0.29818 0.30261 0.31025 Alpha virt. eigenvalues -- 0.31300 0.31657 0.31890 0.32646 0.32802 Alpha virt. eigenvalues -- 0.33588 0.34829 0.35315 0.35481 0.35935 Alpha virt. eigenvalues -- 0.36278 0.36690 0.36991 0.37518 0.37717 Alpha virt. eigenvalues -- 0.38417 0.38690 0.39566 0.39973 0.40360 Alpha virt. eigenvalues -- 0.40662 0.41399 0.41613 0.42020 0.42328 Alpha virt. eigenvalues -- 0.42686 0.43529 0.44500 0.44640 0.44874 Alpha virt. eigenvalues -- 0.45422 0.45904 0.46353 0.46669 0.47210 Alpha virt. eigenvalues -- 0.47977 0.48235 0.49363 0.50142 0.50661 Alpha virt. eigenvalues -- 0.51006 0.51227 0.51957 0.52290 0.52467 Alpha virt. eigenvalues -- 0.53583 0.53848 0.54425 0.54444 0.55237 Alpha virt. eigenvalues -- 0.55884 0.56727 0.57164 0.58257 0.58577 Alpha virt. eigenvalues -- 0.59024 0.59461 0.60197 0.60636 0.61115 Alpha virt. eigenvalues -- 0.61902 0.62947 0.63541 0.63727 0.64859 Alpha virt. eigenvalues -- 0.65569 0.65748 0.66335 0.67281 0.68163 Alpha virt. eigenvalues -- 0.69437 0.70630 0.71884 0.73319 0.74244 Alpha virt. eigenvalues -- 0.74622 0.75131 0.75243 0.76308 0.77240 Alpha virt. eigenvalues -- 0.77582 0.78694 0.79717 0.80052 0.81013 Alpha virt. eigenvalues -- 0.81246 0.81582 0.82669 0.83059 0.83773 Alpha virt. eigenvalues -- 0.84690 0.85030 0.85448 0.85892 0.86869 Alpha virt. eigenvalues -- 0.86963 0.87694 0.88365 0.88966 0.89718 Alpha virt. eigenvalues -- 0.90188 0.90957 0.91007 0.91966 0.92419 Alpha virt. eigenvalues -- 0.93137 0.94146 0.94852 0.95084 0.95174 Alpha virt. eigenvalues -- 0.96207 0.96847 0.96993 0.98340 0.98769 Alpha virt. eigenvalues -- 0.99251 1.00300 1.00908 1.01288 1.01664 Alpha virt. eigenvalues -- 1.02608 1.03383 1.03785 1.04060 1.05290 Alpha virt. eigenvalues -- 1.05491 1.06621 1.07039 1.08367 1.09107 Alpha virt. eigenvalues -- 1.09638 1.10317 1.10470 1.11436 1.12324 Alpha virt. eigenvalues -- 1.12539 1.13566 1.14472 1.14989 1.15450 Alpha virt. eigenvalues -- 1.15899 1.17205 1.17922 1.18762 1.19390 Alpha virt. eigenvalues -- 1.20172 1.21701 1.22816 1.23117 1.23463 Alpha virt. eigenvalues -- 1.24265 1.25236 1.25558 1.26734 1.27070 Alpha virt. eigenvalues -- 1.28297 1.28770 1.29130 1.30417 1.31141 Alpha virt. eigenvalues -- 1.31629 1.32153 1.33415 1.33955 1.34247 Alpha virt. eigenvalues -- 1.36897 1.37850 1.38092 1.38893 1.40010 Alpha virt. eigenvalues -- 1.40427 1.41213 1.41711 1.42443 1.43621 Alpha virt. eigenvalues -- 1.44015 1.44664 1.46064 1.46577 1.47053 Alpha virt. eigenvalues -- 1.48493 1.48642 1.50557 1.50945 1.52005 Alpha virt. eigenvalues -- 1.52365 1.53774 1.54083 1.54480 1.55294 Alpha virt. eigenvalues -- 1.56098 1.56532 1.57082 1.57496 1.58345 Alpha virt. eigenvalues -- 1.58450 1.59924 1.59989 1.60669 1.60978 Alpha virt. eigenvalues -- 1.62062 1.62580 1.62992 1.64403 1.64854 Alpha virt. eigenvalues -- 1.66069 1.66632 1.67218 1.67700 1.68954 Alpha virt. eigenvalues -- 1.69488 1.70591 1.71268 1.72383 1.72670 Alpha virt. eigenvalues -- 1.73629 1.74787 1.75639 1.76166 1.76828 Alpha virt. eigenvalues -- 1.77536 1.78705 1.79205 1.80671 1.81038 Alpha virt. eigenvalues -- 1.82468 1.83307 1.83797 1.84537 1.84981 Alpha virt. eigenvalues -- 1.85785 1.87460 1.88344 1.89251 1.90755 Alpha virt. eigenvalues -- 1.91798 1.91901 1.93359 1.94669 1.96549 Alpha virt. eigenvalues -- 1.97316 1.98131 1.98692 1.99166 2.01245 Alpha virt. eigenvalues -- 2.02223 2.02382 2.03651 2.04639 2.07826 Alpha virt. eigenvalues -- 2.08103 2.09677 2.10541 2.11117 2.11518 Alpha virt. eigenvalues -- 2.11896 2.13664 2.15033 2.17155 2.17690 Alpha virt. eigenvalues -- 2.18625 2.19767 2.19887 2.21156 2.21509 Alpha virt. eigenvalues -- 2.22431 2.24419 2.25388 2.25880 2.27135 Alpha virt. eigenvalues -- 2.28754 2.29764 2.30106 2.30916 2.32709 Alpha virt. eigenvalues -- 2.34944 2.35053 2.36850 2.37035 2.37848 Alpha virt. eigenvalues -- 2.40726 2.42195 2.42273 2.44157 2.45912 Alpha virt. eigenvalues -- 2.46872 2.48361 2.48925 2.51614 2.52567 Alpha virt. eigenvalues -- 2.53877 2.55201 2.57387 2.59934 2.61405 Alpha virt. eigenvalues -- 2.62171 2.64191 2.65026 2.66861 2.69804 Alpha virt. eigenvalues -- 2.71090 2.72146 2.73363 2.74466 2.77575 Alpha virt. eigenvalues -- 2.78902 2.81471 2.83804 2.84765 2.86968 Alpha virt. eigenvalues -- 2.87989 2.90796 2.92307 2.94033 2.97259 Alpha virt. eigenvalues -- 2.98628 2.99499 3.00840 3.04773 3.05601 Alpha virt. eigenvalues -- 3.07598 3.09033 3.11198 3.13207 3.14487 Alpha virt. eigenvalues -- 3.17333 3.19491 3.20014 3.22118 3.24559 Alpha virt. eigenvalues -- 3.25499 3.25975 3.27180 3.28151 3.28523 Alpha virt. eigenvalues -- 3.30463 3.33330 3.33855 3.35130 3.36012 Alpha virt. eigenvalues -- 3.38163 3.38551 3.41244 3.42533 3.45010 Alpha virt. eigenvalues -- 3.45494 3.47013 3.47728 3.48883 3.49879 Alpha virt. eigenvalues -- 3.51078 3.52470 3.53692 3.54655 3.54981 Alpha virt. eigenvalues -- 3.56477 3.57519 3.58097 3.59112 3.60818 Alpha virt. eigenvalues -- 3.61766 3.63342 3.63975 3.66762 3.66978 Alpha virt. eigenvalues -- 3.69597 3.69987 3.71538 3.72610 3.73886 Alpha virt. eigenvalues -- 3.75246 3.76127 3.77604 3.78721 3.79988 Alpha virt. eigenvalues -- 3.80839 3.81740 3.83381 3.84000 3.87812 Alpha virt. eigenvalues -- 3.88326 3.91344 3.92683 3.95852 3.96522 Alpha virt. eigenvalues -- 3.97270 3.99007 3.99798 4.00482 4.01724 Alpha virt. eigenvalues -- 4.02714 4.03921 4.05273 4.06493 4.06703 Alpha virt. eigenvalues -- 4.08955 4.09118 4.10433 4.11825 4.13146 Alpha virt. eigenvalues -- 4.14144 4.16123 4.17288 4.18317 4.18906 Alpha virt. eigenvalues -- 4.19750 4.21279 4.23424 4.25555 4.26254 Alpha virt. eigenvalues -- 4.28108 4.29026 4.33117 4.33679 4.35230 Alpha virt. eigenvalues -- 4.36390 4.37660 4.37894 4.41076 4.43760 Alpha virt. eigenvalues -- 4.45466 4.46112 4.47189 4.47305 4.50728 Alpha virt. eigenvalues -- 4.51637 4.52174 4.54804 4.56270 4.58319 Alpha virt. eigenvalues -- 4.59944 4.60769 4.62018 4.62092 4.63991 Alpha virt. eigenvalues -- 4.64393 4.66956 4.68275 4.69733 4.72750 Alpha virt. eigenvalues -- 4.73671 4.74697 4.75540 4.77878 4.79585 Alpha virt. eigenvalues -- 4.81015 4.84317 4.85971 4.87048 4.90363 Alpha virt. eigenvalues -- 4.91591 4.94545 4.95468 4.96377 4.97095 Alpha virt. eigenvalues -- 4.99876 5.00632 5.01995 5.02927 5.04398 Alpha virt. eigenvalues -- 5.06353 5.08790 5.09466 5.10230 5.10661 Alpha virt. eigenvalues -- 5.12667 5.14606 5.15982 5.16598 5.19651 Alpha virt. eigenvalues -- 5.20729 5.21959 5.23385 5.24194 5.28484 Alpha virt. eigenvalues -- 5.29647 5.32762 5.34676 5.36651 5.39388 Alpha virt. eigenvalues -- 5.41855 5.43711 5.45368 5.46189 5.48581 Alpha virt. eigenvalues -- 5.51997 5.53764 5.56639 5.59349 5.63007 Alpha virt. eigenvalues -- 5.64122 5.66659 5.69109 5.70789 5.73890 Alpha virt. eigenvalues -- 5.77517 5.80289 5.82281 5.86196 5.89745 Alpha virt. eigenvalues -- 5.92749 5.93764 5.95382 5.97138 5.99334 Alpha virt. eigenvalues -- 5.99830 6.04856 6.07724 6.10240 6.14209 Alpha virt. eigenvalues -- 6.19577 6.22775 6.26010 6.28983 6.30261 Alpha virt. eigenvalues -- 6.36944 6.41469 6.43754 6.45529 6.46642 Alpha virt. eigenvalues -- 6.50196 6.51904 6.53263 6.56428 6.56949 Alpha virt. eigenvalues -- 6.59592 6.61883 6.63427 6.65293 6.67768 Alpha virt. eigenvalues -- 6.70062 6.74824 6.75592 6.78104 6.85679 Alpha virt. eigenvalues -- 6.89429 6.92668 6.94168 6.97660 7.01214 Alpha virt. eigenvalues -- 7.03438 7.06255 7.08567 7.09497 7.11132 Alpha virt. eigenvalues -- 7.12164 7.16572 7.18393 7.18967 7.22409 Alpha virt. eigenvalues -- 7.28871 7.33310 7.40183 7.41351 7.48749 Alpha virt. eigenvalues -- 7.52878 7.54772 7.66938 7.79656 7.84847 Alpha virt. eigenvalues -- 7.85880 8.00173 8.09379 8.37149 8.47561 Alpha virt. eigenvalues -- 8.60969 14.15299 14.78568 15.19492 15.39194 Alpha virt. eigenvalues -- 17.41718 17.45262 18.05021 18.67504 19.01673 Beta occ. eigenvalues -- -19.35121 -19.34792 -19.31604 -19.31104 -10.36582 Beta occ. eigenvalues -- -10.36378 -10.30353 -10.30223 -10.28398 -1.28152 Beta occ. eigenvalues -- -1.24810 -1.02301 -0.95897 -0.89734 -0.86022 Beta occ. eigenvalues -- -0.79779 -0.73896 -0.68270 -0.66562 -0.61167 Beta occ. eigenvalues -- -0.59801 -0.57711 -0.56057 -0.53667 -0.52462 Beta occ. eigenvalues -- -0.50967 -0.50050 -0.48839 -0.47415 -0.46920 Beta occ. eigenvalues -- -0.46001 -0.44049 -0.42382 -0.39308 -0.36175 Beta occ. eigenvalues -- -0.33371 Beta virt. eigenvalues -- -0.08999 0.02502 0.03286 0.03529 0.04449 Beta virt. eigenvalues -- 0.05349 0.05476 0.05782 0.06261 0.07260 Beta virt. eigenvalues -- 0.07684 0.07975 0.09793 0.10450 0.10973 Beta virt. eigenvalues -- 0.11207 0.11432 0.11610 0.12200 0.13083 Beta virt. eigenvalues -- 0.13279 0.13611 0.14067 0.14296 0.15015 Beta virt. eigenvalues -- 0.15544 0.15702 0.16079 0.16368 0.16651 Beta virt. eigenvalues -- 0.17892 0.18377 0.19049 0.19820 0.20276 Beta virt. eigenvalues -- 0.20823 0.21191 0.21813 0.22115 0.22597 Beta virt. eigenvalues -- 0.22687 0.23270 0.23766 0.24160 0.25435 Beta virt. eigenvalues -- 0.25563 0.25827 0.26766 0.27176 0.27815 Beta virt. eigenvalues -- 0.28153 0.28623 0.29123 0.29909 0.30325 Beta virt. eigenvalues -- 0.31078 0.31344 0.31706 0.31923 0.32650 Beta virt. eigenvalues -- 0.32840 0.33648 0.34842 0.35400 0.35481 Beta virt. eigenvalues -- 0.35953 0.36356 0.36823 0.37025 0.37656 Beta virt. eigenvalues -- 0.37775 0.38478 0.39065 0.39653 0.40032 Beta virt. eigenvalues -- 0.40383 0.40849 0.41442 0.41718 0.42090 Beta virt. eigenvalues -- 0.42371 0.42709 0.43566 0.44558 0.44701 Beta virt. eigenvalues -- 0.45015 0.45424 0.45914 0.46541 0.46739 Beta virt. eigenvalues -- 0.47304 0.48044 0.48255 0.49382 0.50240 Beta virt. eigenvalues -- 0.50748 0.51068 0.51254 0.52109 0.52335 Beta virt. eigenvalues -- 0.52504 0.53612 0.53915 0.54467 0.54562 Beta virt. eigenvalues -- 0.55268 0.55895 0.56799 0.57226 0.58277 Beta virt. eigenvalues -- 0.58654 0.59123 0.59494 0.60375 0.60727 Beta virt. eigenvalues -- 0.61150 0.61938 0.62974 0.63598 0.63848 Beta virt. eigenvalues -- 0.64907 0.65619 0.65830 0.66454 0.67345 Beta virt. eigenvalues -- 0.68237 0.69515 0.70675 0.71906 0.73353 Beta virt. eigenvalues -- 0.74286 0.74678 0.75176 0.75259 0.76379 Beta virt. eigenvalues -- 0.77298 0.77632 0.78741 0.79776 0.80096 Beta virt. eigenvalues -- 0.81058 0.81298 0.81649 0.82689 0.83095 Beta virt. eigenvalues -- 0.83802 0.84757 0.85076 0.85490 0.85925 Beta virt. eigenvalues -- 0.86913 0.87060 0.87747 0.88429 0.89129 Beta virt. eigenvalues -- 0.89775 0.90231 0.91024 0.91082 0.91983 Beta virt. eigenvalues -- 0.92481 0.93206 0.94228 0.94959 0.95166 Beta virt. eigenvalues -- 0.95298 0.96260 0.96956 0.97213 0.98507 Beta virt. eigenvalues -- 0.98832 0.99303 1.00359 1.00950 1.01352 Beta virt. eigenvalues -- 1.01750 1.02702 1.03410 1.03827 1.04155 Beta virt. eigenvalues -- 1.05344 1.05636 1.06678 1.07069 1.08452 Beta virt. eigenvalues -- 1.09246 1.09661 1.10349 1.10513 1.11537 Beta virt. eigenvalues -- 1.12379 1.12659 1.13649 1.14513 1.15036 Beta virt. eigenvalues -- 1.15488 1.15959 1.17286 1.17973 1.18818 Beta virt. eigenvalues -- 1.19405 1.20203 1.21762 1.22860 1.23254 Beta virt. eigenvalues -- 1.23522 1.24344 1.25279 1.25602 1.26836 Beta virt. eigenvalues -- 1.27119 1.28345 1.28875 1.29213 1.30493 Beta virt. eigenvalues -- 1.31175 1.31740 1.32260 1.33486 1.33999 Beta virt. eigenvalues -- 1.34300 1.36945 1.37976 1.38178 1.38941 Beta virt. eigenvalues -- 1.40079 1.40518 1.41359 1.41771 1.42582 Beta virt. eigenvalues -- 1.43739 1.44129 1.44850 1.46132 1.46644 Beta virt. eigenvalues -- 1.47111 1.48545 1.48708 1.50617 1.51011 Beta virt. eigenvalues -- 1.52047 1.52444 1.53857 1.54186 1.54532 Beta virt. eigenvalues -- 1.55371 1.56132 1.56592 1.57124 1.57588 Beta virt. eigenvalues -- 1.58383 1.58482 1.59980 1.60056 1.60827 Beta virt. eigenvalues -- 1.61027 1.62110 1.62669 1.63118 1.64476 Beta virt. eigenvalues -- 1.64904 1.66160 1.66724 1.67296 1.67739 Beta virt. eigenvalues -- 1.69013 1.69553 1.70694 1.71430 1.72510 Beta virt. eigenvalues -- 1.72804 1.73727 1.74932 1.75751 1.76361 Beta virt. eigenvalues -- 1.77012 1.77630 1.78793 1.79324 1.80730 Beta virt. eigenvalues -- 1.81146 1.82553 1.83426 1.84161 1.84606 Beta virt. eigenvalues -- 1.85142 1.85907 1.87541 1.88458 1.89399 Beta virt. eigenvalues -- 1.90849 1.91881 1.92000 1.93495 1.94767 Beta virt. eigenvalues -- 1.96709 1.97361 1.98189 1.98796 1.99315 Beta virt. eigenvalues -- 2.01311 2.02292 2.02506 2.03774 2.04917 Beta virt. eigenvalues -- 2.07915 2.08288 2.09755 2.10698 2.11188 Beta virt. eigenvalues -- 2.11594 2.12028 2.13755 2.15169 2.17352 Beta virt. eigenvalues -- 2.17847 2.18870 2.20009 2.20104 2.21462 Beta virt. eigenvalues -- 2.21696 2.22642 2.24659 2.25630 2.26004 Beta virt. eigenvalues -- 2.27413 2.28939 2.30250 2.30310 2.31205 Beta virt. eigenvalues -- 2.33017 2.35075 2.35316 2.37005 2.37399 Beta virt. eigenvalues -- 2.38115 2.41066 2.42471 2.42547 2.44511 Beta virt. eigenvalues -- 2.46105 2.47240 2.48670 2.49266 2.51956 Beta virt. eigenvalues -- 2.52738 2.54077 2.55461 2.57785 2.60267 Beta virt. eigenvalues -- 2.61766 2.62413 2.64506 2.65410 2.67326 Beta virt. eigenvalues -- 2.70309 2.71325 2.72549 2.73710 2.74901 Beta virt. eigenvalues -- 2.77955 2.79165 2.81770 2.84292 2.85113 Beta virt. eigenvalues -- 2.87377 2.88250 2.91244 2.92695 2.94487 Beta virt. eigenvalues -- 2.97717 2.98842 2.99800 3.01226 3.05052 Beta virt. eigenvalues -- 3.05859 3.07887 3.09326 3.11490 3.13443 Beta virt. eigenvalues -- 3.14832 3.17807 3.19649 3.20294 3.22254 Beta virt. eigenvalues -- 3.24925 3.25708 3.26191 3.27444 3.28420 Beta virt. eigenvalues -- 3.28951 3.30709 3.33516 3.34114 3.35411 Beta virt. eigenvalues -- 3.36230 3.38271 3.38728 3.41381 3.42640 Beta virt. eigenvalues -- 3.45144 3.45551 3.47215 3.47824 3.48929 Beta virt. eigenvalues -- 3.49945 3.51152 3.52578 3.53781 3.54763 Beta virt. eigenvalues -- 3.55063 3.56685 3.57684 3.58135 3.59177 Beta virt. eigenvalues -- 3.60859 3.61861 3.63388 3.64078 3.66814 Beta virt. eigenvalues -- 3.67067 3.69651 3.70040 3.71592 3.72646 Beta virt. eigenvalues -- 3.73907 3.75306 3.76213 3.77687 3.78757 Beta virt. eigenvalues -- 3.80069 3.80886 3.81800 3.83437 3.84065 Beta virt. eigenvalues -- 3.87845 3.88374 3.91374 3.92692 3.95904 Beta virt. eigenvalues -- 3.96461 3.97342 3.99074 3.99772 4.00504 Beta virt. eigenvalues -- 4.01794 4.02735 4.03944 4.05348 4.06490 Beta virt. eigenvalues -- 4.06736 4.09075 4.09158 4.10474 4.11978 Beta virt. eigenvalues -- 4.13194 4.14285 4.16222 4.17345 4.18388 Beta virt. eigenvalues -- 4.18951 4.19844 4.21245 4.23512 4.25700 Beta virt. eigenvalues -- 4.26371 4.28264 4.29048 4.33239 4.33761 Beta virt. eigenvalues -- 4.35647 4.36479 4.37736 4.38096 4.41194 Beta virt. eigenvalues -- 4.44079 4.45573 4.46062 4.47210 4.47801 Beta virt. eigenvalues -- 4.50869 4.51790 4.52200 4.54927 4.56344 Beta virt. eigenvalues -- 4.58410 4.59985 4.60998 4.62157 4.62319 Beta virt. eigenvalues -- 4.64023 4.64805 4.67094 4.68736 4.70116 Beta virt. eigenvalues -- 4.73033 4.73697 4.75076 4.75756 4.77932 Beta virt. eigenvalues -- 4.79951 4.81143 4.84378 4.86075 4.87153 Beta virt. eigenvalues -- 4.90497 4.91805 4.94650 4.95547 4.96518 Beta virt. eigenvalues -- 4.97228 4.99906 5.00749 5.02061 5.03047 Beta virt. eigenvalues -- 5.04543 5.06515 5.08805 5.09582 5.10327 Beta virt. eigenvalues -- 5.10746 5.12771 5.14698 5.16052 5.16710 Beta virt. eigenvalues -- 5.19701 5.20812 5.22063 5.23649 5.24292 Beta virt. eigenvalues -- 5.28528 5.29810 5.32823 5.34799 5.36762 Beta virt. eigenvalues -- 5.39439 5.41896 5.43758 5.45426 5.46231 Beta virt. eigenvalues -- 5.48679 5.52106 5.53814 5.56668 5.59503 Beta virt. eigenvalues -- 5.63133 5.64508 5.66951 5.69373 5.71070 Beta virt. eigenvalues -- 5.74512 5.78438 5.80421 5.82693 5.86339 Beta virt. eigenvalues -- 5.90058 5.92871 5.93905 5.95486 5.97237 Beta virt. eigenvalues -- 5.99808 5.99887 6.05132 6.08127 6.10718 Beta virt. eigenvalues -- 6.14921 6.20646 6.23690 6.26700 6.29880 Beta virt. eigenvalues -- 6.30781 6.37532 6.42005 6.44931 6.46240 Beta virt. eigenvalues -- 6.47200 6.50419 6.53062 6.53885 6.57236 Beta virt. eigenvalues -- 6.57443 6.60702 6.62843 6.63933 6.66319 Beta virt. eigenvalues -- 6.68029 6.71223 6.75837 6.76680 6.79596 Beta virt. eigenvalues -- 6.86978 6.91243 6.93888 6.96013 6.99280 Beta virt. eigenvalues -- 7.03377 7.04794 7.07821 7.10524 7.11005 Beta virt. eigenvalues -- 7.12090 7.13938 7.17509 7.19432 7.20672 Beta virt. eigenvalues -- 7.24197 7.30724 7.35114 7.41930 7.43068 Beta virt. eigenvalues -- 7.50395 7.54454 7.56555 7.68899 7.80687 Beta virt. eigenvalues -- 7.85722 7.87219 8.01494 8.11117 8.37811 Beta virt. eigenvalues -- 8.48213 8.62698 14.16563 14.79697 15.20272 Beta virt. eigenvalues -- 15.40017 17.41726 17.45266 18.05026 18.67513 Beta virt. eigenvalues -- 19.01680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.387036 0.334295 0.365215 0.545099 -0.400332 -0.257484 2 H 0.334295 0.503089 -0.002326 -0.074146 -0.002254 -0.000352 3 H 0.365215 -0.002326 0.365158 -0.036956 0.009251 0.000339 4 H 0.545099 -0.074146 -0.036956 0.609914 -0.129442 -0.056613 5 C -0.400332 -0.002254 0.009251 -0.129442 6.500421 0.320687 6 H -0.257484 -0.000352 0.000339 -0.056613 0.320687 0.799871 7 C 0.035101 -0.094227 0.013499 0.025099 -0.707079 -0.071343 8 H 0.071304 0.015336 -0.009928 0.005127 -0.152387 -0.071637 9 C -0.033070 0.028482 -0.002773 0.000424 0.133277 0.011037 10 H 0.007899 0.016349 -0.001464 -0.001694 -0.056636 0.008688 11 H -0.035508 -0.023981 -0.008401 0.005727 0.041685 0.005630 12 C -0.008748 0.001900 -0.001818 -0.000216 -0.027940 0.001899 13 H -0.002617 -0.000275 0.000406 -0.000517 0.009973 0.000522 14 H 0.000610 0.000268 -0.000079 0.000081 -0.004190 -0.000023 15 H -0.001478 -0.000348 -0.000092 0.000113 0.003033 0.000615 16 O 0.070902 0.020035 -0.007903 0.026298 -0.143755 -0.143670 17 O -0.009719 -0.006666 0.003146 -0.003961 -0.119154 -0.058207 18 H 0.014376 0.000072 0.000351 -0.000523 0.018800 -0.018484 19 O -0.002656 0.000321 -0.000943 0.002652 0.100414 -0.016222 20 O 0.001612 0.000724 0.001512 -0.001745 0.049689 0.016615 7 8 9 10 11 12 1 C 0.035101 0.071304 -0.033070 0.007899 -0.035508 -0.008748 2 H -0.094227 0.015336 0.028482 0.016349 -0.023981 0.001900 3 H 0.013499 -0.009928 -0.002773 -0.001464 -0.008401 -0.001818 4 H 0.025099 0.005127 0.000424 -0.001694 0.005727 -0.000216 5 C -0.707079 -0.152387 0.133277 -0.056636 0.041685 -0.027940 6 H -0.071343 -0.071637 0.011037 0.008688 0.005630 0.001899 7 C 6.572017 0.299470 -0.346899 -0.003608 -0.028705 0.049458 8 H 0.299470 0.708026 -0.086398 0.011975 -0.026265 -0.003498 9 C -0.346899 -0.086398 5.899892 0.412085 0.386004 -0.097207 10 H -0.003608 0.011975 0.412085 0.486476 -0.043196 -0.056067 11 H -0.028705 -0.026265 0.386004 -0.043196 0.462367 -0.041253 12 C 0.049458 -0.003498 -0.097207 -0.056067 -0.041253 6.042576 13 H -0.013251 -0.014670 0.026943 0.002659 -0.000529 0.384573 14 H 0.006794 -0.001147 -0.044488 -0.003105 -0.008235 0.448344 15 H -0.013912 -0.006229 0.008867 -0.009836 0.004003 0.368964 16 O 0.108973 -0.001924 0.023460 -0.004811 0.005392 0.000410 17 O 0.138660 0.007524 -0.021058 -0.002850 -0.000515 0.000569 18 H -0.034328 0.013101 0.005399 -0.003674 -0.000578 0.002554 19 O -0.116103 -0.046374 0.047855 -0.003114 -0.007412 0.002005 20 O -0.149450 0.002102 0.005556 -0.002815 -0.001399 -0.008882 13 14 15 16 17 18 1 C -0.002617 0.000610 -0.001478 0.070902 -0.009719 0.014376 2 H -0.000275 0.000268 -0.000348 0.020035 -0.006666 0.000072 3 H 0.000406 -0.000079 -0.000092 -0.007903 0.003146 0.000351 4 H -0.000517 0.000081 0.000113 0.026298 -0.003961 -0.000523 5 C 0.009973 -0.004190 0.003033 -0.143755 -0.119154 0.018800 6 H 0.000522 -0.000023 0.000615 -0.143670 -0.058207 -0.018484 7 C -0.013251 0.006794 -0.013912 0.108973 0.138660 -0.034328 8 H -0.014670 -0.001147 -0.006229 -0.001924 0.007524 0.013101 9 C 0.026943 -0.044488 0.008867 0.023460 -0.021058 0.005399 10 H 0.002659 -0.003105 -0.009836 -0.004811 -0.002850 -0.003674 11 H -0.000529 -0.008235 0.004003 0.005392 -0.000515 -0.000578 12 C 0.384573 0.448344 0.368964 0.000410 0.000569 0.002554 13 H 0.366073 0.004915 0.002253 -0.000169 -0.000429 -0.000368 14 H 0.004915 0.364662 -0.003552 0.000009 0.000138 0.000183 15 H 0.002253 -0.003552 0.334442 0.000518 0.000181 0.000025 16 O -0.000169 0.000009 0.000518 8.674211 -0.285699 0.023188 17 O -0.000429 0.000138 0.000181 -0.285699 8.895955 0.084791 18 H -0.000368 0.000183 0.000025 0.023188 0.084791 0.488131 19 O -0.002165 0.003906 -0.003946 -0.012989 0.026831 0.020792 20 O -0.001773 -0.000765 -0.000184 0.027893 -0.218114 0.043380 19 20 1 C -0.002656 0.001612 2 H 0.000321 0.000724 3 H -0.000943 0.001512 4 H 0.002652 -0.001745 5 C 0.100414 0.049689 6 H -0.016222 0.016615 7 C -0.116103 -0.149450 8 H -0.046374 0.002102 9 C 0.047855 0.005556 10 H -0.003114 -0.002815 11 H -0.007412 -0.001399 12 C 0.002005 -0.008882 13 H -0.002165 -0.001773 14 H 0.003906 -0.000765 15 H -0.003946 -0.000184 16 O -0.012989 0.027893 17 O 0.026831 -0.218114 18 H 0.020792 0.043380 19 O 8.631857 -0.315441 20 O -0.315441 9.012168 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.002255 -0.002009 -0.002071 0.000396 0.013078 -0.003784 2 H -0.002009 0.000223 0.003337 -0.007231 0.010159 0.001865 3 H -0.002071 0.003337 0.006642 -0.010982 0.014107 0.001922 4 H 0.000396 -0.007231 -0.010982 0.033244 -0.038342 -0.007897 5 C 0.013078 0.010159 0.014107 -0.038342 0.082490 0.014098 6 H -0.003784 0.001865 0.001922 -0.007897 0.014098 0.021818 7 C 0.003920 -0.001479 -0.009065 0.019045 -0.086221 -0.019717 8 H -0.003572 -0.001384 -0.001597 0.001925 -0.018323 -0.003086 9 C -0.001258 0.000227 0.001358 -0.002349 0.008477 0.002109 10 H -0.000745 -0.000868 0.000126 -0.000038 -0.001018 0.000241 11 H 0.001899 0.000142 -0.000535 0.000258 -0.000437 0.000170 12 C -0.000739 0.000187 -0.000547 0.000373 -0.007015 -0.000261 13 H 0.000230 0.000053 0.000001 -0.000005 -0.000645 -0.000067 14 H -0.000143 -0.000101 0.000026 0.000017 0.001867 0.000089 15 H 0.000162 -0.000013 0.000015 0.000004 0.001228 0.000067 16 O -0.003339 -0.004428 -0.003872 0.018464 -0.010269 -0.007068 17 O 0.003462 0.000226 0.000271 -0.002326 -0.017008 -0.001637 18 H -0.003283 -0.000096 0.000084 -0.000631 0.004281 0.000458 19 O 0.000496 -0.000387 -0.000312 0.001193 -0.015899 -0.002651 20 O 0.001434 0.000316 0.000520 -0.001411 0.022547 0.008049 7 8 9 10 11 12 1 C 0.003920 -0.003572 -0.001258 -0.000745 0.001899 -0.000739 2 H -0.001479 -0.001384 0.000227 -0.000868 0.000142 0.000187 3 H -0.009065 -0.001597 0.001358 0.000126 -0.000535 -0.000547 4 H 0.019045 0.001925 -0.002349 -0.000038 0.000258 0.000373 5 C -0.086221 -0.018323 0.008477 -0.001018 -0.000437 -0.007015 6 H -0.019717 -0.003086 0.002109 0.000241 0.000170 -0.000261 7 C 0.068422 0.031175 -0.014079 0.003269 -0.003389 0.012521 8 H 0.031175 -0.001746 0.001180 -0.001101 0.002607 0.001771 9 C -0.014079 0.001180 0.002884 -0.002346 0.000062 -0.002991 10 H 0.003269 -0.001101 -0.002346 0.000037 0.003386 -0.000723 11 H -0.003389 0.002607 0.000062 0.003386 -0.004100 -0.002215 12 C 0.012521 0.001771 -0.002991 -0.000723 -0.002215 0.006956 13 H 0.001034 0.000689 -0.001193 0.000138 -0.000533 0.000639 14 H -0.004065 -0.000767 0.002816 -0.000716 0.001131 -0.001790 15 H -0.003653 -0.000329 0.001690 0.000362 0.000044 -0.002298 16 O -0.004510 -0.000684 -0.001067 0.001489 -0.000150 -0.000786 17 O 0.025654 0.004848 -0.001380 -0.000046 -0.000135 0.001241 18 H 0.000470 -0.001675 0.000403 0.000094 -0.000010 -0.000872 19 O 0.018827 -0.013044 0.002870 -0.000767 0.001365 -0.003714 20 O -0.032165 0.005512 0.000695 0.000129 0.000042 0.001325 13 14 15 16 17 18 1 C 0.000230 -0.000143 0.000162 -0.003339 0.003462 -0.003283 2 H 0.000053 -0.000101 -0.000013 -0.004428 0.000226 -0.000096 3 H 0.000001 0.000026 0.000015 -0.003872 0.000271 0.000084 4 H -0.000005 0.000017 0.000004 0.018464 -0.002326 -0.000631 5 C -0.000645 0.001867 0.001228 -0.010269 -0.017008 0.004281 6 H -0.000067 0.000089 0.000067 -0.007068 -0.001637 0.000458 7 C 0.001034 -0.004065 -0.003653 -0.004510 0.025654 0.000470 8 H 0.000689 -0.000767 -0.000329 -0.000684 0.004848 -0.001675 9 C -0.001193 0.002816 0.001690 -0.001067 -0.001380 0.000403 10 H 0.000138 -0.000716 0.000362 0.001489 -0.000046 0.000094 11 H -0.000533 0.001131 0.000044 -0.000150 -0.000135 -0.000010 12 C 0.000639 -0.001790 -0.002298 -0.000786 0.001241 -0.000872 13 H -0.000803 0.000473 -0.000644 -0.000036 -0.000009 -0.000042 14 H 0.000473 -0.000378 0.001701 0.000080 0.000012 -0.000050 15 H -0.000644 0.001701 0.000366 0.000081 -0.000074 -0.000044 16 O -0.000036 0.000080 0.000081 0.281321 -0.075979 -0.003931 17 O -0.000009 0.000012 -0.000074 -0.075979 0.450198 0.021719 18 H -0.000042 -0.000050 -0.000044 -0.003931 0.021719 -0.109500 19 O 0.000794 0.000320 0.001928 -0.024373 0.027804 -0.010808 20 O 0.000104 0.000071 0.000111 0.018929 -0.077823 0.033775 19 20 1 C 0.000496 0.001434 2 H -0.000387 0.000316 3 H -0.000312 0.000520 4 H 0.001193 -0.001411 5 C -0.015899 0.022547 6 H -0.002651 0.008049 7 C 0.018827 -0.032165 8 H -0.013044 0.005512 9 C 0.002870 0.000695 10 H -0.000767 0.000129 11 H 0.001365 0.000042 12 C -0.003714 0.001325 13 H 0.000794 0.000104 14 H 0.000320 0.000071 15 H 0.001928 0.000111 16 O -0.024373 0.018929 17 O 0.027804 -0.077823 18 H -0.010808 0.033775 19 O 0.264079 -0.071361 20 O -0.071361 0.448446 Mulliken charges and spin densities: 1 2 1 C -1.081836 0.001877 2 H 0.283704 -0.001262 3 H 0.313807 -0.000573 4 H 0.085281 0.003706 5 C 0.555939 -0.022843 6 H 0.528135 0.004719 7 C 0.329834 0.005993 8 H 0.286492 0.002397 9 C -0.357387 -0.001893 10 H 0.246739 0.000903 11 H 0.315172 -0.000397 12 C -1.057624 0.001062 13 H 0.238447 0.000177 14 H 0.235673 0.000595 15 H 0.316560 0.000703 16 O -0.380370 0.179871 17 O -0.431425 0.359017 18 H 0.342812 -0.069658 19 O -0.309268 0.176361 20 O -0.460683 0.359245 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.399045 0.003748 5 C 1.084074 -0.018124 7 C 0.616326 0.008389 9 C 0.204524 -0.001386 12 C -0.266944 0.002537 16 O -0.380370 0.179871 17 O -0.088613 0.289359 19 O -0.309268 0.176361 20 O -0.460683 0.359245 Electronic spatial extent (au): = 1295.3077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2328 Y= 3.2922 Z= 1.6009 Tot= 4.2880 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.3835 YY= -55.8882 ZZ= -54.7251 XY= 0.7310 XZ= 2.4130 YZ= 1.0265 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7179 YY= -0.2226 ZZ= 0.9405 XY= 0.7310 XZ= 2.4130 YZ= 1.0265 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9524 YYY= 2.1323 ZZZ= -0.3043 XYY= 7.0913 XXY= -1.8114 XXZ= 3.7348 XZZ= 1.4385 YZZ= -1.7485 YYZ= -1.5539 XYZ= 0.7057 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -956.4698 YYYY= -578.1919 ZZZZ= -143.4713 XXXY= -6.2989 XXXZ= 10.7889 YYYX= -1.6437 YYYZ= 3.4804 ZZZX= -4.8107 ZZZY= -2.2367 XXYY= -240.0785 XXZZ= -179.9318 YYZZ= -119.1237 XXYZ= -3.6551 YYXZ= -0.7248 ZZXY= -1.7845 N-N= 5.205317513881D+02 E-N=-2.207565472658D+03 KE= 4.949850561023D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00026 0.28893 0.10310 0.09638 2 H(1) -0.00007 -0.29685 -0.10592 -0.09902 3 H(1) 0.00021 0.91705 0.32723 0.30589 4 H(1) 0.00025 1.10350 0.39376 0.36809 5 C(13) 0.00008 0.09159 0.03268 0.03055 6 H(1) -0.00008 -0.36261 -0.12939 -0.12095 7 C(13) 0.00074 0.83706 0.29869 0.27921 8 H(1) 0.00001 0.04895 0.01747 0.01633 9 C(13) -0.00116 -1.30708 -0.46640 -0.43600 10 H(1) -0.00001 -0.06370 -0.02273 -0.02125 11 H(1) -0.00023 -1.03887 -0.37070 -0.34653 12 C(13) 0.00085 0.95752 0.34167 0.31940 13 H(1) -0.00001 -0.04563 -0.01628 -0.01522 14 H(1) 0.00023 1.02529 0.36585 0.34200 15 H(1) 0.00009 0.41582 0.14837 0.13870 16 O(17) 0.02677 -16.22833 -5.79067 -5.41319 17 O(17) -0.00547 3.31725 1.18368 1.10652 18 H(1) -0.02523 -112.77742 -40.24179 -37.61850 19 O(17) 0.02531 -15.34234 -5.47453 -5.11765 20 O(17) -0.00647 3.92497 1.40053 1.30923 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001231 0.004800 -0.003569 2 Atom -0.000880 0.003986 -0.003105 3 Atom -0.001090 0.001976 -0.000886 4 Atom -0.002851 0.005275 -0.002423 5 Atom -0.003178 0.004439 -0.001261 6 Atom -0.006029 0.000117 0.005912 7 Atom 0.005209 0.002527 -0.007736 8 Atom -0.001070 0.000259 0.000811 9 Atom 0.002882 0.001482 -0.004364 10 Atom 0.002393 0.000007 -0.002401 11 Atom 0.001254 0.000865 -0.002119 12 Atom 0.004680 -0.001855 -0.002825 13 Atom 0.003039 -0.001473 -0.001566 14 Atom 0.001875 -0.000830 -0.001045 15 Atom 0.005365 -0.002787 -0.002578 16 Atom 0.187053 0.280618 -0.467671 17 Atom 0.433836 0.390932 -0.824768 18 Atom 0.048533 -0.004496 -0.044037 19 Atom 0.118270 -0.204951 0.086681 20 Atom 0.179924 -0.369123 0.189200 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004024 -0.001378 0.002913 2 Atom -0.003248 -0.000012 -0.000352 3 Atom -0.001452 -0.000938 0.001751 4 Atom -0.000005 -0.000186 0.002519 5 Atom -0.002145 -0.003495 0.007250 6 Atom 0.000818 -0.003160 0.007328 7 Atom 0.000286 -0.006103 0.004326 8 Atom -0.003901 -0.005642 0.005902 9 Atom -0.003809 0.000131 -0.000748 10 Atom -0.003291 0.002748 -0.002717 11 Atom -0.002667 -0.000454 0.000064 12 Atom -0.002333 0.000327 -0.000311 13 Atom -0.001274 -0.001123 0.000206 14 Atom -0.000964 0.000554 -0.000278 15 Atom -0.000033 0.002079 -0.000132 16 Atom 0.741615 0.096760 0.140321 17 Atom 1.245714 -0.014493 -0.012340 18 Atom 0.103435 -0.076113 -0.071650 19 Atom 0.392949 -0.605338 -0.365553 20 Atom 0.677498 -1.006972 -0.668027 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0045 -0.603 -0.215 -0.201 0.0734 -0.2693 0.9603 1 C(13) Bbb -0.0032 -0.435 -0.155 -0.145 0.9005 0.4318 0.0522 Bcc 0.0077 1.037 0.370 0.346 -0.4287 0.8609 0.2742 Baa -0.0032 -1.686 -0.602 -0.562 0.2075 0.1420 0.9679 2 H(1) Bbb -0.0025 -1.314 -0.469 -0.438 0.8704 0.4249 -0.2490 Bcc 0.0056 3.000 1.070 1.001 -0.4466 0.8941 -0.0354 Baa -0.0019 -1.034 -0.369 -0.345 0.6797 -0.0743 0.7297 3 H(1) Bbb -0.0015 -0.809 -0.289 -0.270 0.6427 0.5398 -0.5437 Bcc 0.0035 1.843 0.658 0.615 -0.3534 0.8385 0.4147 Baa -0.0033 -1.735 -0.619 -0.579 0.4047 -0.2589 0.8771 4 H(1) Bbb -0.0028 -1.480 -0.528 -0.494 0.9144 0.1214 -0.3861 Bcc 0.0060 3.215 1.147 1.072 -0.0065 0.9583 0.2858 Baa -0.0071 -0.955 -0.341 -0.318 0.4750 -0.4028 0.7824 5 C(13) Bbb -0.0033 -0.444 -0.158 -0.148 0.8381 0.4781 -0.2627 Bcc 0.0104 1.398 0.499 0.466 -0.2682 0.7805 0.5647 Baa -0.0081 -4.333 -1.546 -1.445 0.7954 -0.4450 0.4115 6 H(1) Bbb -0.0030 -1.626 -0.580 -0.543 0.5927 0.7132 -0.3743 Bcc 0.0112 5.960 2.127 1.988 -0.1269 0.5416 0.8310 Baa -0.0114 -1.529 -0.545 -0.510 0.3350 -0.2859 0.8978 7 C(13) Bbb 0.0034 0.452 0.161 0.151 0.3692 0.9165 0.1541 Bcc 0.0080 1.076 0.384 0.359 0.8669 -0.2798 -0.4126 Baa -0.0062 -3.289 -1.174 -1.097 0.5655 -0.3449 0.7492 8 H(1) Bbb -0.0043 -2.287 -0.816 -0.763 0.6490 0.7466 -0.1462 Bcc 0.0105 5.577 1.990 1.860 -0.5089 0.5689 0.6460 Baa -0.0045 -0.601 -0.215 -0.201 0.0691 0.1674 0.9835 9 C(13) Bbb -0.0016 -0.215 -0.077 -0.072 0.6404 0.7484 -0.1724 Bcc 0.0061 0.817 0.291 0.272 0.7649 -0.6417 0.0555 Baa -0.0042 -2.262 -0.807 -0.755 -0.1386 0.4552 0.8795 10 H(1) Bbb -0.0021 -1.134 -0.405 -0.378 0.6662 0.7000 -0.2573 Bcc 0.0064 3.396 1.212 1.133 0.7328 -0.5503 0.4003 Baa -0.0023 -1.201 -0.429 -0.401 0.3019 0.2395 0.9228 11 H(1) Bbb -0.0015 -0.804 -0.287 -0.268 0.6096 0.6957 -0.3800 Bcc 0.0038 2.005 0.715 0.669 0.7330 -0.6772 -0.0641 Baa -0.0030 -0.396 -0.141 -0.132 0.1082 0.4763 0.8726 12 C(13) Bbb -0.0025 -0.335 -0.119 -0.112 0.2903 0.8243 -0.4860 Bcc 0.0054 0.731 0.261 0.244 0.9508 -0.3059 0.0491 Baa -0.0019 -1.012 -0.361 -0.337 0.3232 0.6269 0.7089 13 H(1) Bbb -0.0017 -0.922 -0.329 -0.307 0.0393 0.7396 -0.6720 Bcc 0.0036 1.934 0.690 0.645 0.9455 -0.2450 -0.2144 Baa -0.0012 -0.663 -0.237 -0.221 0.0805 0.6793 0.7294 14 H(1) Bbb -0.0011 -0.562 -0.200 -0.187 0.3446 0.6677 -0.6599 Bcc 0.0023 1.225 0.437 0.409 0.9353 -0.3044 0.1804 Baa -0.0031 -1.671 -0.596 -0.557 -0.2230 0.3317 0.9167 15 H(1) Bbb -0.0027 -1.465 -0.523 -0.489 0.0859 0.9434 -0.3204 Bcc 0.0059 3.136 1.119 1.046 0.9710 -0.0073 0.2388 Baa -0.5258 38.048 13.577 12.692 -0.5684 0.6174 -0.5438 16 O(17) Bbb -0.4705 34.045 12.148 11.356 -0.4652 0.3040 0.8314 Bcc 0.9963 -72.094 -25.725 -24.048 0.6786 0.7256 0.1144 Baa -0.8337 60.328 21.526 20.123 -0.6936 0.7040 -0.1525 17 O(17) Bbb -0.8247 59.675 21.294 19.905 -0.1015 0.1140 0.9883 Bcc 1.6584 -120.003 -42.820 -40.029 0.7132 0.7010 -0.0076 Baa -0.0987 -52.670 -18.794 -17.569 -0.0577 0.6436 0.7632 18 H(1) Bbb -0.0790 -42.148 -15.039 -14.059 0.7068 -0.5135 0.4865 Bcc 0.1777 94.818 33.834 31.628 0.7050 0.5675 -0.4254 Baa -0.5055 36.577 13.051 12.201 0.7430 -0.1912 0.6415 19 O(17) Bbb -0.4505 32.600 11.632 10.874 -0.1485 0.8874 0.4365 Bcc 0.9560 -69.176 -24.684 -23.075 0.6527 0.4196 -0.6309 Baa -0.8290 59.989 21.405 20.010 0.7382 -0.5750 0.3528 20 O(17) Bbb -0.8127 58.804 20.983 19.615 0.2168 0.6975 0.6830 Bcc 1.6417 -118.793 -42.388 -39.625 -0.6388 -0.4277 0.6396 --------------------------------------------------------------------------------- 1\1\GINC-NODE235\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\25-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,0.5837996154,2.3099559221,0.2925730677\H,0.0940996595,2. 5862937335,-0.6396269032\H,-0.0112910368,2.6933598714,1.1216079607\H,1 .563402898,2.7822551656,0.3244304154\C,0.7351202287,0.8109043318,0.411 0659083\H,1.3614145336,0.565466358,1.2667724032\C,-0.5732953806,0.0055 232012,0.4790953872\H,-0.86556991,-0.1414229459,1.5237622738\C,-1.7377 085589,0.566856664,-0.3167525998\H,-1.4333843705,0.6732485543,-1.36000 79356\H,-1.9474520983,1.5688543707,0.058809749\C,-2.9960866697,-0.2868 034694,-0.2137095005\H,-3.3056328073,-0.400001436,0.826582163\H,-3.816 794986,0.1785557133,-0.7578855226\H,-2.8362696482,-1.2807427005,-0.626 2844105\O,1.4490398225,0.3360359143,-0.7592305522\O,2.3503926437,-0.61 21863911,-0.3988623996\H,1.6622724683,-1.4071019543,0.1185295364\O,-0. 3239241592,-1.2945365628,-0.1025810702\O,0.6770957559,-1.9463283402,0. 5365480293\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8305878\S2=0.75 7774\S2-1=0.\S2A=0.750035\RMSD=8.419e-09\RMSF=1.808e-05\Dipole=-0.8694 173,1.3006959,0.6311375\Quadrupole=-0.5264059,-0.1747226,0.7011285,0.5 440661,1.7997602,0.7497222\PG=C01 [X(C5H11O4)]\\@ MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 4 days 22 hours 43 minutes 42.4 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 20:32:05 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-16ooh-ts19.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.5837996154,2.3099559221,0.2925730677 H,0,0.0940996595,2.5862937335,-0.6396269032 H,0,-0.0112910368,2.6933598714,1.1216079607 H,0,1.563402898,2.7822551656,0.3244304154 C,0,0.7351202287,0.8109043318,0.4110659083 H,0,1.3614145336,0.565466358,1.2667724032 C,0,-0.5732953806,0.0055232012,0.4790953872 H,0,-0.86556991,-0.1414229459,1.5237622738 C,0,-1.7377085589,0.566856664,-0.3167525998 H,0,-1.4333843705,0.6732485543,-1.3600079356 H,0,-1.9474520983,1.5688543707,0.058809749 C,0,-2.9960866697,-0.2868034694,-0.2137095005 H,0,-3.3056328073,-0.400001436,0.826582163 H,0,-3.816794986,0.1785557133,-0.7578855226 H,0,-2.8362696482,-1.2807427005,-0.6262844105 O,0,1.4490398225,0.3360359143,-0.7592305522 O,0,2.3503926437,-0.6121863911,-0.3988623996 H,0,1.6622724683,-1.4071019543,0.1185295364 O,0,-0.3239241592,-1.2945365628,-0.1025810702 O,0,0.6770957559,-1.9463283402,0.5365480293 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0902 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.088 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5113 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5379 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4508 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0947 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.518 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4459 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0919 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5241 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0913 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.088 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.357 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.1718 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.1984 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3548 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.4433 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6566 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.3428 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.455 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.1131 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.7633 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.0545 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 115.9581 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 108.1006 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.6741 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 106.0942 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 106.435 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.856 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 115.8335 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 107.8382 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.1911 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 108.0145 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 104.7064 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.8534 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.8648 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.0024 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.046 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.4434 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.4257 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 110.9013 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.4298 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.3939 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.8709 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.9633 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.1534 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 109.9598 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.6086 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 160.3964 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 111.7297 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 103.0849 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 171.118 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -63.6892 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 55.6633 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -68.5631 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 56.6297 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 175.9823 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 50.7641 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 175.9569 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -64.6905 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -92.2066 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 33.4235 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 150.3016 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 33.1804 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 158.8105 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -84.3114 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 147.5369 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -86.833 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 30.0451 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 139.0092 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 20.9885 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -95.7834 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 56.4123 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -59.4054 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) 179.5003 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -178.1284 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 66.0538 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -55.0404 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) -62.2038 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -178.0215 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) 60.8842 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) 57.9526 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) -60.7233 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) -178.1485 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 57.6628 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) 177.1868 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -62.6139 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) 179.8647 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -60.6114 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 59.588 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -62.5426 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 56.9814 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 177.1807 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 57.7138 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) 1.2843 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) 16.0589 calculate D2E/DX2 analytically ! ! D46 D(7,19,20,18) -76.8217 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.583800 2.309956 0.292573 2 1 0 0.094100 2.586294 -0.639627 3 1 0 -0.011291 2.693360 1.121608 4 1 0 1.563403 2.782255 0.324430 5 6 0 0.735120 0.810904 0.411066 6 1 0 1.361415 0.565466 1.266772 7 6 0 -0.573295 0.005523 0.479095 8 1 0 -0.865570 -0.141423 1.523762 9 6 0 -1.737709 0.566857 -0.316753 10 1 0 -1.433384 0.673249 -1.360008 11 1 0 -1.947452 1.568854 0.058810 12 6 0 -2.996087 -0.286803 -0.213710 13 1 0 -3.305633 -0.400001 0.826582 14 1 0 -3.816795 0.178556 -0.757886 15 1 0 -2.836270 -1.280743 -0.626284 16 8 0 1.449040 0.336036 -0.759231 17 8 0 2.350393 -0.612186 -0.398862 18 1 0 1.662272 -1.407102 0.118530 19 8 0 -0.323924 -1.294537 -0.102581 20 8 0 0.677096 -1.946328 0.536548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088653 0.000000 3 H 1.090152 1.767631 0.000000 4 H 1.087982 1.768236 1.767217 0.000000 5 C 1.511322 2.160294 2.146075 2.140043 0.000000 6 H 2.144060 3.053553 2.536400 2.417222 1.088448 7 C 2.585357 2.890905 2.820131 3.507084 1.537927 8 H 3.102540 3.611323 2.987895 3.985750 2.169615 9 C 2.966323 2.745523 3.093770 4.026964 2.589240 10 H 3.078777 2.551842 3.501659 4.033110 2.803224 11 H 2.647850 2.385567 2.478462 3.724110 2.809763 12 C 4.451412 4.240913 4.424189 5.522469 3.939189 13 H 4.770400 4.756670 4.528644 5.838358 4.238706 14 H 5.001156 4.594158 4.933416 6.074306 4.741966 15 H 5.043242 4.851929 5.179684 6.063739 4.266838 16 O 2.398185 2.629416 3.350686 2.677945 1.450784 17 O 3.483942 3.921620 4.337743 3.558755 2.300060 18 H 3.874263 4.356739 4.541010 4.195579 2.421723 19 O 3.737977 3.940052 4.183264 4.512712 2.412113 20 O 4.264292 4.718891 4.726825 4.815603 2.760696 6 7 8 9 10 6 H 0.000000 7 C 2.162654 0.000000 8 H 2.350574 1.094690 0.000000 9 C 3.480247 1.518001 2.156335 0.000000 10 H 3.836990 2.137267 3.049956 1.091931 0.000000 11 H 3.662589 2.123429 2.498320 1.090431 1.754827 12 C 4.680385 2.536799 2.753007 1.524096 2.162808 13 H 4.786149 2.784038 2.550849 2.168044 3.072191 14 H 5.573401 3.475680 3.744066 2.160550 2.507572 15 H 4.961119 2.827967 3.131199 2.171697 2.514860 16 O 2.040834 2.394270 3.285946 3.225590 2.963615 17 O 2.266999 3.114535 3.776310 4.255521 4.110123 18 H 2.302174 2.668948 3.156994 3.955484 4.012109 19 O 2.859214 1.445921 2.065924 2.347220 2.585382 20 O 2.703818 2.318729 2.571399 3.588245 3.861766 11 12 13 14 15 11 H 0.000000 12 C 2.148806 0.000000 13 H 2.512075 1.091256 0.000000 14 H 2.468677 1.089151 1.762542 0.000000 15 H 3.062606 1.087968 1.762620 1.763037 0.000000 16 O 3.704752 4.521578 5.065912 5.268189 4.582087 17 O 4.841268 5.359571 5.791145 6.228031 5.234516 18 H 4.678674 4.802683 5.118171 5.770840 4.561534 19 O 3.295588 2.858029 3.248711 3.847021 2.566386 20 O 4.412822 4.099900 4.282216 5.136706 3.760176 16 17 18 19 20 16 O 0.000000 17 O 1.356992 0.000000 18 H 1.963278 1.171791 0.000000 19 O 2.496669 2.775852 2.001634 0.000000 20 O 2.735713 2.335562 1.198365 1.354754 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 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 6 0 0.571001 2.312649 0.290418 2 1 0 0.079309 2.584580 -0.642030 3 1 0 -0.026692 2.692751 1.119101 4 1 0 1.547280 2.791820 0.321698 5 6 0 0.732809 0.814817 0.410467 6 1 0 1.360870 0.574661 1.266377 7 6 0 -0.569937 0.000379 0.479450 8 1 0 -0.861097 -0.147513 1.524295 9 6 0 -1.738308 0.552722 -0.316887 10 1 0 -1.434816 0.660147 -1.360279 11 1 0 -1.955024 1.553622 0.057644 12 6 0 -2.990679 -0.309607 -0.212844 13 1 0 -3.299346 -0.423877 0.827591 14 1 0 -3.814663 0.149431 -0.757438 15 1 0 -2.823947 -1.302837 -0.624392 16 8 0 1.449942 0.343727 -0.759392 17 8 0 2.357931 -0.597791 -0.398107 18 1 0 1.675426 -1.396957 0.120175 19 8 0 -0.311526 -1.298514 -0.100886 20 8 0 0.694076 -1.942621 0.538841 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1625030 1.3664130 0.9410650 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.5437457606 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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 = 520.5317513881 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.51D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts19.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 = 0.7578 S= 0.5039 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) = -497.830587765 A.U. after 1 cycles NFock= 1 Conv=0.62D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, 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= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.77574028D+02 **** Warning!!: The largest beta MO coefficient is 0.76733813D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 9.39D+01 5.00D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.95D+01 4.51D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.48D+00 2.77D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.70D-02 2.31D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 4.16D-04 2.28D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 6.38D-06 2.34D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 9.07D-08 2.30D-05. 44 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 9.74D-10 2.77D-06. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 9.92D-12 2.55D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.15D-13 1.96D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.00D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 474 with 63 vectors. Isotropic polarizability for W= 0.000000 94.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35660 -19.35305 -19.32509 -19.32008 -10.36572 Alpha occ. eigenvalues -- -10.36376 -10.30351 -10.30224 -10.28400 -1.29713 Alpha occ. eigenvalues -- -1.26448 -1.03836 -0.97846 -0.90304 -0.86413 Alpha occ. eigenvalues -- -0.80049 -0.74064 -0.69143 -0.67619 -0.62383 Alpha occ. eigenvalues -- -0.60682 -0.58281 -0.57431 -0.54392 -0.53411 Alpha occ. eigenvalues -- -0.52599 -0.50445 -0.50195 -0.49694 -0.47674 Alpha occ. eigenvalues -- -0.46428 -0.44170 -0.42668 -0.40305 -0.38457 Alpha occ. eigenvalues -- -0.36914 -0.35380 Alpha virt. eigenvalues -- 0.02504 0.03293 0.03535 0.04454 0.05361 Alpha virt. eigenvalues -- 0.05480 0.05788 0.06287 0.07266 0.07691 Alpha virt. eigenvalues -- 0.07964 0.09780 0.10413 0.10752 0.11167 Alpha virt. eigenvalues -- 0.11287 0.11595 0.12166 0.12982 0.13228 Alpha virt. eigenvalues -- 0.13502 0.14008 0.14148 0.14912 0.15339 Alpha virt. eigenvalues -- 0.15648 0.16037 0.16313 0.16561 0.17694 Alpha virt. eigenvalues -- 0.18230 0.18978 0.19773 0.20256 0.20818 Alpha virt. eigenvalues -- 0.20997 0.21632 0.22055 0.22529 0.22669 Alpha virt. eigenvalues -- 0.23105 0.23760 0.24095 0.25368 0.25536 Alpha virt. eigenvalues -- 0.25736 0.26747 0.27134 0.27783 0.28090 Alpha virt. eigenvalues -- 0.28568 0.29060 0.29818 0.30261 0.31025 Alpha virt. eigenvalues -- 0.31300 0.31657 0.31890 0.32646 0.32802 Alpha virt. eigenvalues -- 0.33588 0.34829 0.35315 0.35481 0.35935 Alpha virt. eigenvalues -- 0.36278 0.36690 0.36991 0.37518 0.37717 Alpha virt. eigenvalues -- 0.38417 0.38690 0.39566 0.39973 0.40360 Alpha virt. eigenvalues -- 0.40662 0.41399 0.41613 0.42020 0.42328 Alpha virt. eigenvalues -- 0.42686 0.43529 0.44500 0.44640 0.44874 Alpha virt. eigenvalues -- 0.45422 0.45904 0.46353 0.46669 0.47210 Alpha virt. eigenvalues -- 0.47977 0.48235 0.49363 0.50142 0.50661 Alpha virt. eigenvalues -- 0.51006 0.51227 0.51957 0.52290 0.52467 Alpha virt. eigenvalues -- 0.53583 0.53848 0.54425 0.54444 0.55237 Alpha virt. eigenvalues -- 0.55884 0.56727 0.57164 0.58257 0.58577 Alpha virt. eigenvalues -- 0.59024 0.59461 0.60197 0.60636 0.61115 Alpha virt. eigenvalues -- 0.61902 0.62947 0.63541 0.63727 0.64859 Alpha virt. eigenvalues -- 0.65569 0.65748 0.66335 0.67281 0.68163 Alpha virt. eigenvalues -- 0.69437 0.70630 0.71884 0.73319 0.74244 Alpha virt. eigenvalues -- 0.74622 0.75131 0.75243 0.76308 0.77240 Alpha virt. eigenvalues -- 0.77582 0.78694 0.79717 0.80052 0.81013 Alpha virt. eigenvalues -- 0.81246 0.81582 0.82669 0.83059 0.83773 Alpha virt. eigenvalues -- 0.84690 0.85030 0.85448 0.85892 0.86869 Alpha virt. eigenvalues -- 0.86963 0.87694 0.88365 0.88966 0.89718 Alpha virt. eigenvalues -- 0.90188 0.90957 0.91007 0.91966 0.92419 Alpha virt. eigenvalues -- 0.93137 0.94146 0.94852 0.95084 0.95174 Alpha virt. eigenvalues -- 0.96207 0.96847 0.96993 0.98340 0.98769 Alpha virt. eigenvalues -- 0.99251 1.00300 1.00908 1.01288 1.01664 Alpha virt. eigenvalues -- 1.02608 1.03383 1.03785 1.04060 1.05290 Alpha virt. eigenvalues -- 1.05491 1.06621 1.07039 1.08367 1.09107 Alpha virt. eigenvalues -- 1.09638 1.10317 1.10470 1.11436 1.12324 Alpha virt. eigenvalues -- 1.12539 1.13566 1.14472 1.14989 1.15450 Alpha virt. eigenvalues -- 1.15899 1.17205 1.17922 1.18762 1.19390 Alpha virt. eigenvalues -- 1.20172 1.21701 1.22816 1.23117 1.23463 Alpha virt. eigenvalues -- 1.24265 1.25236 1.25558 1.26734 1.27070 Alpha virt. eigenvalues -- 1.28297 1.28770 1.29130 1.30417 1.31141 Alpha virt. eigenvalues -- 1.31629 1.32153 1.33415 1.33955 1.34247 Alpha virt. eigenvalues -- 1.36897 1.37850 1.38092 1.38893 1.40010 Alpha virt. eigenvalues -- 1.40427 1.41213 1.41711 1.42443 1.43621 Alpha virt. eigenvalues -- 1.44015 1.44664 1.46064 1.46577 1.47053 Alpha virt. eigenvalues -- 1.48493 1.48642 1.50557 1.50945 1.52005 Alpha virt. eigenvalues -- 1.52365 1.53774 1.54083 1.54480 1.55294 Alpha virt. eigenvalues -- 1.56098 1.56532 1.57082 1.57496 1.58345 Alpha virt. eigenvalues -- 1.58450 1.59924 1.59989 1.60669 1.60978 Alpha virt. eigenvalues -- 1.62062 1.62580 1.62992 1.64403 1.64854 Alpha virt. eigenvalues -- 1.66069 1.66632 1.67218 1.67700 1.68954 Alpha virt. eigenvalues -- 1.69488 1.70591 1.71268 1.72383 1.72670 Alpha virt. eigenvalues -- 1.73629 1.74787 1.75639 1.76166 1.76828 Alpha virt. eigenvalues -- 1.77536 1.78705 1.79205 1.80671 1.81038 Alpha virt. eigenvalues -- 1.82468 1.83307 1.83797 1.84537 1.84981 Alpha virt. eigenvalues -- 1.85785 1.87460 1.88344 1.89251 1.90755 Alpha virt. eigenvalues -- 1.91798 1.91901 1.93359 1.94669 1.96549 Alpha virt. eigenvalues -- 1.97316 1.98131 1.98692 1.99166 2.01245 Alpha virt. eigenvalues -- 2.02223 2.02382 2.03651 2.04639 2.07826 Alpha virt. eigenvalues -- 2.08103 2.09677 2.10541 2.11117 2.11518 Alpha virt. eigenvalues -- 2.11896 2.13664 2.15033 2.17155 2.17690 Alpha virt. eigenvalues -- 2.18625 2.19767 2.19887 2.21156 2.21509 Alpha virt. eigenvalues -- 2.22431 2.24419 2.25388 2.25880 2.27135 Alpha virt. eigenvalues -- 2.28754 2.29764 2.30106 2.30916 2.32709 Alpha virt. eigenvalues -- 2.34944 2.35053 2.36850 2.37035 2.37848 Alpha virt. eigenvalues -- 2.40726 2.42195 2.42273 2.44157 2.45912 Alpha virt. eigenvalues -- 2.46872 2.48361 2.48925 2.51614 2.52567 Alpha virt. eigenvalues -- 2.53877 2.55201 2.57387 2.59934 2.61405 Alpha virt. eigenvalues -- 2.62171 2.64191 2.65026 2.66861 2.69804 Alpha virt. eigenvalues -- 2.71090 2.72146 2.73363 2.74466 2.77575 Alpha virt. eigenvalues -- 2.78902 2.81471 2.83804 2.84765 2.86968 Alpha virt. eigenvalues -- 2.87989 2.90796 2.92307 2.94033 2.97259 Alpha virt. eigenvalues -- 2.98628 2.99499 3.00840 3.04773 3.05601 Alpha virt. eigenvalues -- 3.07598 3.09033 3.11198 3.13207 3.14487 Alpha virt. eigenvalues -- 3.17333 3.19491 3.20014 3.22118 3.24559 Alpha virt. eigenvalues -- 3.25499 3.25975 3.27180 3.28151 3.28523 Alpha virt. eigenvalues -- 3.30463 3.33330 3.33855 3.35130 3.36012 Alpha virt. eigenvalues -- 3.38163 3.38551 3.41244 3.42533 3.45010 Alpha virt. eigenvalues -- 3.45494 3.47013 3.47728 3.48883 3.49879 Alpha virt. eigenvalues -- 3.51078 3.52470 3.53692 3.54655 3.54981 Alpha virt. eigenvalues -- 3.56477 3.57519 3.58097 3.59112 3.60818 Alpha virt. eigenvalues -- 3.61766 3.63342 3.63975 3.66762 3.66978 Alpha virt. eigenvalues -- 3.69597 3.69987 3.71538 3.72610 3.73886 Alpha virt. eigenvalues -- 3.75246 3.76127 3.77604 3.78721 3.79988 Alpha virt. eigenvalues -- 3.80839 3.81740 3.83381 3.84000 3.87812 Alpha virt. eigenvalues -- 3.88326 3.91344 3.92683 3.95852 3.96522 Alpha virt. eigenvalues -- 3.97270 3.99007 3.99798 4.00482 4.01724 Alpha virt. eigenvalues -- 4.02714 4.03921 4.05273 4.06493 4.06703 Alpha virt. eigenvalues -- 4.08955 4.09118 4.10433 4.11825 4.13146 Alpha virt. eigenvalues -- 4.14144 4.16123 4.17288 4.18317 4.18906 Alpha virt. eigenvalues -- 4.19750 4.21279 4.23424 4.25555 4.26254 Alpha virt. eigenvalues -- 4.28108 4.29026 4.33117 4.33679 4.35230 Alpha virt. eigenvalues -- 4.36390 4.37660 4.37894 4.41076 4.43760 Alpha virt. eigenvalues -- 4.45466 4.46112 4.47189 4.47305 4.50728 Alpha virt. eigenvalues -- 4.51637 4.52174 4.54804 4.56270 4.58319 Alpha virt. eigenvalues -- 4.59944 4.60769 4.62018 4.62092 4.63991 Alpha virt. eigenvalues -- 4.64393 4.66956 4.68275 4.69733 4.72750 Alpha virt. eigenvalues -- 4.73671 4.74697 4.75540 4.77878 4.79585 Alpha virt. eigenvalues -- 4.81015 4.84317 4.85971 4.87048 4.90363 Alpha virt. eigenvalues -- 4.91591 4.94545 4.95468 4.96377 4.97095 Alpha virt. eigenvalues -- 4.99876 5.00632 5.01995 5.02927 5.04398 Alpha virt. eigenvalues -- 5.06353 5.08790 5.09466 5.10230 5.10661 Alpha virt. eigenvalues -- 5.12667 5.14606 5.15982 5.16598 5.19651 Alpha virt. eigenvalues -- 5.20729 5.21959 5.23385 5.24194 5.28484 Alpha virt. eigenvalues -- 5.29647 5.32762 5.34676 5.36651 5.39388 Alpha virt. eigenvalues -- 5.41855 5.43711 5.45368 5.46189 5.48581 Alpha virt. eigenvalues -- 5.51997 5.53764 5.56639 5.59349 5.63007 Alpha virt. eigenvalues -- 5.64122 5.66659 5.69109 5.70789 5.73890 Alpha virt. eigenvalues -- 5.77517 5.80289 5.82281 5.86196 5.89745 Alpha virt. eigenvalues -- 5.92749 5.93764 5.95382 5.97138 5.99334 Alpha virt. eigenvalues -- 5.99830 6.04856 6.07724 6.10240 6.14209 Alpha virt. eigenvalues -- 6.19577 6.22775 6.26010 6.28983 6.30261 Alpha virt. eigenvalues -- 6.36944 6.41469 6.43754 6.45529 6.46642 Alpha virt. eigenvalues -- 6.50196 6.51904 6.53263 6.56428 6.56949 Alpha virt. eigenvalues -- 6.59592 6.61883 6.63427 6.65293 6.67768 Alpha virt. eigenvalues -- 6.70062 6.74824 6.75592 6.78104 6.85679 Alpha virt. eigenvalues -- 6.89429 6.92668 6.94168 6.97660 7.01214 Alpha virt. eigenvalues -- 7.03438 7.06255 7.08567 7.09497 7.11132 Alpha virt. eigenvalues -- 7.12164 7.16572 7.18393 7.18967 7.22409 Alpha virt. eigenvalues -- 7.28871 7.33310 7.40183 7.41351 7.48749 Alpha virt. eigenvalues -- 7.52878 7.54772 7.66938 7.79656 7.84847 Alpha virt. eigenvalues -- 7.85880 8.00173 8.09379 8.37149 8.47561 Alpha virt. eigenvalues -- 8.60969 14.15299 14.78568 15.19492 15.39194 Alpha virt. eigenvalues -- 17.41718 17.45262 18.05021 18.67504 19.01673 Beta occ. eigenvalues -- -19.35121 -19.34792 -19.31604 -19.31104 -10.36582 Beta occ. eigenvalues -- -10.36378 -10.30353 -10.30223 -10.28398 -1.28152 Beta occ. eigenvalues -- -1.24810 -1.02301 -0.95897 -0.89734 -0.86022 Beta occ. eigenvalues -- -0.79779 -0.73896 -0.68270 -0.66562 -0.61167 Beta occ. eigenvalues -- -0.59801 -0.57711 -0.56057 -0.53667 -0.52462 Beta occ. eigenvalues -- -0.50967 -0.50050 -0.48839 -0.47415 -0.46920 Beta occ. eigenvalues -- -0.46001 -0.44049 -0.42382 -0.39308 -0.36175 Beta occ. eigenvalues -- -0.33371 Beta virt. eigenvalues -- -0.08999 0.02502 0.03286 0.03529 0.04449 Beta virt. eigenvalues -- 0.05349 0.05476 0.05782 0.06261 0.07260 Beta virt. eigenvalues -- 0.07684 0.07975 0.09793 0.10450 0.10973 Beta virt. eigenvalues -- 0.11207 0.11432 0.11610 0.12200 0.13083 Beta virt. eigenvalues -- 0.13279 0.13611 0.14067 0.14296 0.15015 Beta virt. eigenvalues -- 0.15544 0.15702 0.16079 0.16368 0.16651 Beta virt. eigenvalues -- 0.17892 0.18377 0.19049 0.19820 0.20276 Beta virt. eigenvalues -- 0.20823 0.21191 0.21813 0.22115 0.22597 Beta virt. eigenvalues -- 0.22687 0.23270 0.23766 0.24160 0.25435 Beta virt. eigenvalues -- 0.25563 0.25827 0.26766 0.27176 0.27815 Beta virt. eigenvalues -- 0.28153 0.28623 0.29123 0.29909 0.30325 Beta virt. eigenvalues -- 0.31078 0.31344 0.31706 0.31923 0.32650 Beta virt. eigenvalues -- 0.32840 0.33648 0.34842 0.35400 0.35481 Beta virt. eigenvalues -- 0.35953 0.36356 0.36823 0.37025 0.37656 Beta virt. eigenvalues -- 0.37775 0.38478 0.39065 0.39653 0.40032 Beta virt. eigenvalues -- 0.40383 0.40849 0.41442 0.41718 0.42090 Beta virt. eigenvalues -- 0.42371 0.42709 0.43566 0.44558 0.44701 Beta virt. eigenvalues -- 0.45015 0.45424 0.45914 0.46541 0.46739 Beta virt. eigenvalues -- 0.47304 0.48044 0.48255 0.49382 0.50240 Beta virt. eigenvalues -- 0.50748 0.51068 0.51254 0.52109 0.52335 Beta virt. eigenvalues -- 0.52504 0.53612 0.53915 0.54467 0.54562 Beta virt. eigenvalues -- 0.55268 0.55895 0.56799 0.57226 0.58277 Beta virt. eigenvalues -- 0.58654 0.59123 0.59494 0.60375 0.60727 Beta virt. eigenvalues -- 0.61150 0.61938 0.62974 0.63598 0.63848 Beta virt. eigenvalues -- 0.64907 0.65619 0.65830 0.66454 0.67345 Beta virt. eigenvalues -- 0.68237 0.69515 0.70675 0.71906 0.73353 Beta virt. eigenvalues -- 0.74286 0.74678 0.75176 0.75259 0.76379 Beta virt. eigenvalues -- 0.77298 0.77632 0.78741 0.79776 0.80096 Beta virt. eigenvalues -- 0.81058 0.81298 0.81649 0.82689 0.83095 Beta virt. eigenvalues -- 0.83802 0.84757 0.85076 0.85490 0.85925 Beta virt. eigenvalues -- 0.86913 0.87060 0.87747 0.88429 0.89129 Beta virt. eigenvalues -- 0.89775 0.90231 0.91024 0.91082 0.91983 Beta virt. eigenvalues -- 0.92481 0.93206 0.94228 0.94959 0.95166 Beta virt. eigenvalues -- 0.95298 0.96260 0.96956 0.97213 0.98507 Beta virt. eigenvalues -- 0.98832 0.99303 1.00359 1.00950 1.01352 Beta virt. eigenvalues -- 1.01750 1.02702 1.03410 1.03827 1.04155 Beta virt. eigenvalues -- 1.05344 1.05636 1.06678 1.07069 1.08452 Beta virt. eigenvalues -- 1.09246 1.09661 1.10349 1.10513 1.11537 Beta virt. eigenvalues -- 1.12379 1.12659 1.13649 1.14513 1.15036 Beta virt. eigenvalues -- 1.15488 1.15959 1.17286 1.17973 1.18818 Beta virt. eigenvalues -- 1.19405 1.20203 1.21762 1.22860 1.23254 Beta virt. eigenvalues -- 1.23522 1.24344 1.25279 1.25602 1.26836 Beta virt. eigenvalues -- 1.27119 1.28345 1.28875 1.29213 1.30493 Beta virt. eigenvalues -- 1.31175 1.31740 1.32260 1.33486 1.33999 Beta virt. eigenvalues -- 1.34300 1.36945 1.37976 1.38178 1.38941 Beta virt. eigenvalues -- 1.40079 1.40518 1.41359 1.41771 1.42582 Beta virt. eigenvalues -- 1.43739 1.44129 1.44850 1.46132 1.46644 Beta virt. eigenvalues -- 1.47111 1.48545 1.48708 1.50617 1.51011 Beta virt. eigenvalues -- 1.52047 1.52444 1.53857 1.54186 1.54532 Beta virt. eigenvalues -- 1.55371 1.56132 1.56592 1.57124 1.57588 Beta virt. eigenvalues -- 1.58383 1.58482 1.59980 1.60056 1.60827 Beta virt. eigenvalues -- 1.61027 1.62110 1.62669 1.63118 1.64476 Beta virt. eigenvalues -- 1.64904 1.66160 1.66724 1.67296 1.67739 Beta virt. eigenvalues -- 1.69013 1.69553 1.70694 1.71430 1.72510 Beta virt. eigenvalues -- 1.72804 1.73727 1.74932 1.75751 1.76361 Beta virt. eigenvalues -- 1.77012 1.77630 1.78793 1.79324 1.80730 Beta virt. eigenvalues -- 1.81146 1.82553 1.83426 1.84161 1.84606 Beta virt. eigenvalues -- 1.85142 1.85907 1.87541 1.88458 1.89399 Beta virt. eigenvalues -- 1.90849 1.91881 1.92000 1.93495 1.94767 Beta virt. eigenvalues -- 1.96709 1.97361 1.98189 1.98796 1.99315 Beta virt. eigenvalues -- 2.01311 2.02292 2.02506 2.03774 2.04917 Beta virt. eigenvalues -- 2.07915 2.08288 2.09755 2.10698 2.11188 Beta virt. eigenvalues -- 2.11594 2.12028 2.13755 2.15169 2.17352 Beta virt. eigenvalues -- 2.17847 2.18870 2.20009 2.20104 2.21462 Beta virt. eigenvalues -- 2.21696 2.22642 2.24659 2.25630 2.26004 Beta virt. eigenvalues -- 2.27413 2.28939 2.30250 2.30310 2.31205 Beta virt. eigenvalues -- 2.33017 2.35075 2.35316 2.37005 2.37399 Beta virt. eigenvalues -- 2.38115 2.41066 2.42471 2.42547 2.44511 Beta virt. eigenvalues -- 2.46104 2.47240 2.48670 2.49266 2.51956 Beta virt. eigenvalues -- 2.52738 2.54077 2.55461 2.57785 2.60267 Beta virt. eigenvalues -- 2.61766 2.62413 2.64506 2.65410 2.67326 Beta virt. eigenvalues -- 2.70309 2.71325 2.72549 2.73710 2.74901 Beta virt. eigenvalues -- 2.77955 2.79165 2.81770 2.84292 2.85113 Beta virt. eigenvalues -- 2.87377 2.88250 2.91244 2.92695 2.94487 Beta virt. eigenvalues -- 2.97717 2.98842 2.99800 3.01226 3.05052 Beta virt. eigenvalues -- 3.05859 3.07887 3.09326 3.11490 3.13443 Beta virt. eigenvalues -- 3.14832 3.17807 3.19649 3.20294 3.22254 Beta virt. eigenvalues -- 3.24925 3.25708 3.26191 3.27444 3.28420 Beta virt. eigenvalues -- 3.28951 3.30709 3.33516 3.34114 3.35411 Beta virt. eigenvalues -- 3.36230 3.38271 3.38728 3.41381 3.42640 Beta virt. eigenvalues -- 3.45144 3.45551 3.47215 3.47824 3.48929 Beta virt. eigenvalues -- 3.49945 3.51152 3.52578 3.53781 3.54763 Beta virt. eigenvalues -- 3.55063 3.56685 3.57684 3.58135 3.59177 Beta virt. eigenvalues -- 3.60859 3.61861 3.63388 3.64078 3.66814 Beta virt. eigenvalues -- 3.67067 3.69651 3.70040 3.71592 3.72646 Beta virt. eigenvalues -- 3.73907 3.75306 3.76213 3.77687 3.78757 Beta virt. eigenvalues -- 3.80069 3.80886 3.81800 3.83437 3.84065 Beta virt. eigenvalues -- 3.87845 3.88374 3.91374 3.92692 3.95904 Beta virt. eigenvalues -- 3.96461 3.97342 3.99074 3.99772 4.00504 Beta virt. eigenvalues -- 4.01794 4.02735 4.03944 4.05348 4.06490 Beta virt. eigenvalues -- 4.06736 4.09075 4.09158 4.10474 4.11978 Beta virt. eigenvalues -- 4.13194 4.14285 4.16222 4.17345 4.18388 Beta virt. eigenvalues -- 4.18951 4.19844 4.21245 4.23512 4.25700 Beta virt. eigenvalues -- 4.26371 4.28264 4.29048 4.33239 4.33761 Beta virt. eigenvalues -- 4.35647 4.36479 4.37736 4.38096 4.41194 Beta virt. eigenvalues -- 4.44079 4.45573 4.46062 4.47210 4.47801 Beta virt. eigenvalues -- 4.50869 4.51790 4.52200 4.54927 4.56344 Beta virt. eigenvalues -- 4.58410 4.59985 4.60998 4.62157 4.62319 Beta virt. eigenvalues -- 4.64023 4.64805 4.67094 4.68736 4.70116 Beta virt. eigenvalues -- 4.73033 4.73697 4.75076 4.75756 4.77932 Beta virt. eigenvalues -- 4.79951 4.81143 4.84378 4.86075 4.87153 Beta virt. eigenvalues -- 4.90497 4.91805 4.94650 4.95547 4.96518 Beta virt. eigenvalues -- 4.97228 4.99906 5.00749 5.02061 5.03047 Beta virt. eigenvalues -- 5.04543 5.06515 5.08805 5.09582 5.10327 Beta virt. eigenvalues -- 5.10746 5.12771 5.14698 5.16052 5.16710 Beta virt. eigenvalues -- 5.19701 5.20812 5.22063 5.23649 5.24292 Beta virt. eigenvalues -- 5.28528 5.29810 5.32823 5.34799 5.36762 Beta virt. eigenvalues -- 5.39439 5.41896 5.43758 5.45426 5.46231 Beta virt. eigenvalues -- 5.48679 5.52106 5.53814 5.56668 5.59503 Beta virt. eigenvalues -- 5.63133 5.64508 5.66951 5.69373 5.71070 Beta virt. eigenvalues -- 5.74512 5.78438 5.80421 5.82693 5.86339 Beta virt. eigenvalues -- 5.90058 5.92871 5.93905 5.95486 5.97237 Beta virt. eigenvalues -- 5.99808 5.99887 6.05132 6.08127 6.10718 Beta virt. eigenvalues -- 6.14921 6.20646 6.23690 6.26700 6.29880 Beta virt. eigenvalues -- 6.30781 6.37532 6.42005 6.44931 6.46240 Beta virt. eigenvalues -- 6.47200 6.50419 6.53062 6.53885 6.57236 Beta virt. eigenvalues -- 6.57443 6.60702 6.62843 6.63933 6.66319 Beta virt. eigenvalues -- 6.68029 6.71223 6.75837 6.76680 6.79596 Beta virt. eigenvalues -- 6.86978 6.91243 6.93888 6.96013 6.99280 Beta virt. eigenvalues -- 7.03377 7.04794 7.07821 7.10523 7.11005 Beta virt. eigenvalues -- 7.12090 7.13938 7.17509 7.19432 7.20672 Beta virt. eigenvalues -- 7.24197 7.30724 7.35114 7.41930 7.43068 Beta virt. eigenvalues -- 7.50395 7.54454 7.56555 7.68899 7.80687 Beta virt. eigenvalues -- 7.85722 7.87219 8.01494 8.11117 8.37811 Beta virt. eigenvalues -- 8.48213 8.62698 14.16563 14.79697 15.20272 Beta virt. eigenvalues -- 15.40017 17.41726 17.45266 18.05026 18.67513 Beta virt. eigenvalues -- 19.01680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.387035 0.334295 0.365215 0.545099 -0.400332 -0.257483 2 H 0.334295 0.503090 -0.002326 -0.074146 -0.002254 -0.000352 3 H 0.365215 -0.002326 0.365158 -0.036956 0.009250 0.000339 4 H 0.545099 -0.074146 -0.036956 0.609915 -0.129442 -0.056613 5 C -0.400332 -0.002254 0.009250 -0.129442 6.500422 0.320687 6 H -0.257483 -0.000352 0.000339 -0.056613 0.320687 0.799870 7 C 0.035101 -0.094227 0.013499 0.025099 -0.707080 -0.071343 8 H 0.071303 0.015336 -0.009928 0.005127 -0.152387 -0.071637 9 C -0.033070 0.028482 -0.002773 0.000424 0.133277 0.011037 10 H 0.007899 0.016349 -0.001464 -0.001694 -0.056636 0.008688 11 H -0.035508 -0.023981 -0.008402 0.005727 0.041685 0.005629 12 C -0.008748 0.001900 -0.001818 -0.000216 -0.027940 0.001899 13 H -0.002617 -0.000275 0.000406 -0.000517 0.009973 0.000522 14 H 0.000610 0.000268 -0.000079 0.000081 -0.004190 -0.000023 15 H -0.001478 -0.000348 -0.000092 0.000113 0.003033 0.000615 16 O 0.070902 0.020036 -0.007903 0.026298 -0.143756 -0.143670 17 O -0.009719 -0.006666 0.003146 -0.003961 -0.119154 -0.058207 18 H 0.014376 0.000072 0.000351 -0.000523 0.018800 -0.018484 19 O -0.002656 0.000321 -0.000943 0.002652 0.100414 -0.016222 20 O 0.001612 0.000724 0.001512 -0.001745 0.049689 0.016615 7 8 9 10 11 12 1 C 0.035101 0.071303 -0.033070 0.007899 -0.035508 -0.008748 2 H -0.094227 0.015336 0.028482 0.016349 -0.023981 0.001900 3 H 0.013499 -0.009928 -0.002773 -0.001464 -0.008402 -0.001818 4 H 0.025099 0.005127 0.000424 -0.001694 0.005727 -0.000216 5 C -0.707080 -0.152387 0.133277 -0.056636 0.041685 -0.027940 6 H -0.071343 -0.071637 0.011037 0.008688 0.005629 0.001899 7 C 6.572018 0.299470 -0.346899 -0.003609 -0.028705 0.049458 8 H 0.299470 0.708026 -0.086398 0.011975 -0.026265 -0.003499 9 C -0.346899 -0.086398 5.899893 0.412085 0.386004 -0.097208 10 H -0.003609 0.011975 0.412085 0.486476 -0.043196 -0.056067 11 H -0.028705 -0.026265 0.386004 -0.043196 0.462367 -0.041253 12 C 0.049458 -0.003499 -0.097208 -0.056067 -0.041253 6.042577 13 H -0.013251 -0.014670 0.026943 0.002659 -0.000529 0.384573 14 H 0.006794 -0.001147 -0.044488 -0.003105 -0.008235 0.448344 15 H -0.013912 -0.006229 0.008867 -0.009836 0.004003 0.368964 16 O 0.108974 -0.001924 0.023460 -0.004811 0.005392 0.000410 17 O 0.138660 0.007524 -0.021058 -0.002850 -0.000515 0.000569 18 H -0.034328 0.013101 0.005399 -0.003674 -0.000578 0.002554 19 O -0.116103 -0.046373 0.047855 -0.003114 -0.007412 0.002005 20 O -0.149450 0.002102 0.005556 -0.002815 -0.001399 -0.008882 13 14 15 16 17 18 1 C -0.002617 0.000610 -0.001478 0.070902 -0.009719 0.014376 2 H -0.000275 0.000268 -0.000348 0.020036 -0.006666 0.000072 3 H 0.000406 -0.000079 -0.000092 -0.007903 0.003146 0.000351 4 H -0.000517 0.000081 0.000113 0.026298 -0.003961 -0.000523 5 C 0.009973 -0.004190 0.003033 -0.143756 -0.119154 0.018800 6 H 0.000522 -0.000023 0.000615 -0.143670 -0.058207 -0.018484 7 C -0.013251 0.006794 -0.013912 0.108974 0.138660 -0.034328 8 H -0.014670 -0.001147 -0.006229 -0.001924 0.007524 0.013101 9 C 0.026943 -0.044488 0.008867 0.023460 -0.021058 0.005399 10 H 0.002659 -0.003105 -0.009836 -0.004811 -0.002850 -0.003674 11 H -0.000529 -0.008235 0.004003 0.005392 -0.000515 -0.000578 12 C 0.384573 0.448344 0.368964 0.000410 0.000569 0.002554 13 H 0.366073 0.004915 0.002253 -0.000169 -0.000429 -0.000368 14 H 0.004915 0.364662 -0.003552 0.000009 0.000138 0.000183 15 H 0.002253 -0.003552 0.334442 0.000518 0.000181 0.000025 16 O -0.000169 0.000009 0.000518 8.674211 -0.285698 0.023188 17 O -0.000429 0.000138 0.000181 -0.285698 8.895955 0.084791 18 H -0.000368 0.000183 0.000025 0.023188 0.084791 0.488131 19 O -0.002165 0.003906 -0.003946 -0.012989 0.026831 0.020792 20 O -0.001773 -0.000765 -0.000184 0.027893 -0.218114 0.043380 19 20 1 C -0.002656 0.001612 2 H 0.000321 0.000724 3 H -0.000943 0.001512 4 H 0.002652 -0.001745 5 C 0.100414 0.049689 6 H -0.016222 0.016615 7 C -0.116103 -0.149450 8 H -0.046373 0.002102 9 C 0.047855 0.005556 10 H -0.003114 -0.002815 11 H -0.007412 -0.001399 12 C 0.002005 -0.008882 13 H -0.002165 -0.001773 14 H 0.003906 -0.000765 15 H -0.003946 -0.000184 16 O -0.012989 0.027893 17 O 0.026831 -0.218114 18 H 0.020792 0.043380 19 O 8.631857 -0.315441 20 O -0.315441 9.012168 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.002255 -0.002009 -0.002071 0.000396 0.013078 -0.003784 2 H -0.002009 0.000223 0.003337 -0.007231 0.010159 0.001865 3 H -0.002071 0.003337 0.006642 -0.010982 0.014107 0.001922 4 H 0.000396 -0.007231 -0.010982 0.033244 -0.038342 -0.007897 5 C 0.013078 0.010159 0.014107 -0.038342 0.082490 0.014098 6 H -0.003784 0.001865 0.001922 -0.007897 0.014098 0.021818 7 C 0.003920 -0.001479 -0.009065 0.019045 -0.086221 -0.019717 8 H -0.003572 -0.001384 -0.001597 0.001925 -0.018323 -0.003086 9 C -0.001258 0.000227 0.001358 -0.002349 0.008477 0.002109 10 H -0.000745 -0.000868 0.000126 -0.000038 -0.001018 0.000241 11 H 0.001899 0.000142 -0.000535 0.000258 -0.000437 0.000170 12 C -0.000739 0.000187 -0.000547 0.000373 -0.007015 -0.000261 13 H 0.000230 0.000053 0.000001 -0.000005 -0.000645 -0.000067 14 H -0.000143 -0.000101 0.000026 0.000017 0.001867 0.000089 15 H 0.000162 -0.000013 0.000015 0.000004 0.001228 0.000067 16 O -0.003339 -0.004428 -0.003872 0.018464 -0.010269 -0.007068 17 O 0.003462 0.000226 0.000271 -0.002326 -0.017008 -0.001637 18 H -0.003283 -0.000096 0.000084 -0.000631 0.004281 0.000458 19 O 0.000496 -0.000387 -0.000312 0.001193 -0.015899 -0.002651 20 O 0.001434 0.000316 0.000520 -0.001411 0.022547 0.008049 7 8 9 10 11 12 1 C 0.003920 -0.003572 -0.001258 -0.000745 0.001899 -0.000739 2 H -0.001479 -0.001384 0.000227 -0.000868 0.000142 0.000187 3 H -0.009065 -0.001597 0.001358 0.000126 -0.000535 -0.000547 4 H 0.019045 0.001925 -0.002349 -0.000038 0.000258 0.000373 5 C -0.086221 -0.018323 0.008477 -0.001018 -0.000437 -0.007015 6 H -0.019717 -0.003086 0.002109 0.000241 0.000170 -0.000261 7 C 0.068422 0.031175 -0.014080 0.003269 -0.003389 0.012521 8 H 0.031175 -0.001746 0.001180 -0.001101 0.002607 0.001771 9 C -0.014080 0.001180 0.002884 -0.002346 0.000062 -0.002991 10 H 0.003269 -0.001101 -0.002346 0.000037 0.003386 -0.000723 11 H -0.003389 0.002607 0.000062 0.003386 -0.004100 -0.002215 12 C 0.012521 0.001771 -0.002991 -0.000723 -0.002215 0.006956 13 H 0.001034 0.000689 -0.001193 0.000138 -0.000533 0.000639 14 H -0.004065 -0.000767 0.002816 -0.000716 0.001131 -0.001790 15 H -0.003653 -0.000329 0.001690 0.000362 0.000044 -0.002298 16 O -0.004510 -0.000684 -0.001067 0.001489 -0.000150 -0.000786 17 O 0.025654 0.004848 -0.001380 -0.000046 -0.000135 0.001241 18 H 0.000470 -0.001675 0.000403 0.000094 -0.000010 -0.000872 19 O 0.018827 -0.013045 0.002870 -0.000767 0.001365 -0.003714 20 O -0.032165 0.005512 0.000695 0.000129 0.000042 0.001325 13 14 15 16 17 18 1 C 0.000230 -0.000143 0.000162 -0.003339 0.003462 -0.003283 2 H 0.000053 -0.000101 -0.000013 -0.004428 0.000226 -0.000096 3 H 0.000001 0.000026 0.000015 -0.003872 0.000271 0.000084 4 H -0.000005 0.000017 0.000004 0.018464 -0.002326 -0.000631 5 C -0.000645 0.001867 0.001228 -0.010269 -0.017008 0.004281 6 H -0.000067 0.000089 0.000067 -0.007068 -0.001637 0.000458 7 C 0.001034 -0.004065 -0.003653 -0.004510 0.025654 0.000470 8 H 0.000689 -0.000767 -0.000329 -0.000684 0.004848 -0.001675 9 C -0.001193 0.002816 0.001690 -0.001067 -0.001380 0.000403 10 H 0.000138 -0.000716 0.000362 0.001489 -0.000046 0.000094 11 H -0.000533 0.001131 0.000044 -0.000150 -0.000135 -0.000010 12 C 0.000639 -0.001790 -0.002298 -0.000786 0.001241 -0.000872 13 H -0.000803 0.000473 -0.000644 -0.000036 -0.000009 -0.000042 14 H 0.000473 -0.000378 0.001701 0.000080 0.000012 -0.000050 15 H -0.000644 0.001701 0.000366 0.000081 -0.000074 -0.000044 16 O -0.000036 0.000080 0.000081 0.281321 -0.075979 -0.003931 17 O -0.000009 0.000012 -0.000074 -0.075979 0.450198 0.021719 18 H -0.000042 -0.000050 -0.000044 -0.003931 0.021719 -0.109500 19 O 0.000794 0.000320 0.001928 -0.024373 0.027804 -0.010808 20 O 0.000104 0.000071 0.000111 0.018929 -0.077823 0.033775 19 20 1 C 0.000496 0.001434 2 H -0.000387 0.000316 3 H -0.000312 0.000520 4 H 0.001193 -0.001411 5 C -0.015899 0.022547 6 H -0.002651 0.008049 7 C 0.018827 -0.032165 8 H -0.013045 0.005512 9 C 0.002870 0.000695 10 H -0.000767 0.000129 11 H 0.001365 0.000042 12 C -0.003714 0.001325 13 H 0.000794 0.000104 14 H 0.000320 0.000071 15 H 0.001928 0.000111 16 O -0.024373 0.018929 17 O 0.027804 -0.077823 18 H -0.010808 0.033775 19 O 0.264079 -0.071361 20 O -0.071361 0.448446 Mulliken charges and spin densities: 1 2 1 C -1.081836 0.001877 2 H 0.283704 -0.001262 3 H 0.313807 -0.000573 4 H 0.085281 0.003706 5 C 0.555939 -0.022843 6 H 0.528135 0.004719 7 C 0.329834 0.005993 8 H 0.286492 0.002397 9 C -0.357387 -0.001893 10 H 0.246738 0.000903 11 H 0.315172 -0.000397 12 C -1.057624 0.001062 13 H 0.238447 0.000177 14 H 0.235673 0.000595 15 H 0.316560 0.000703 16 O -0.380370 0.179871 17 O -0.431425 0.359017 18 H 0.342812 -0.069659 19 O -0.309268 0.176361 20 O -0.460683 0.359245 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.399045 0.003748 5 C 1.084074 -0.018124 7 C 0.616325 0.008389 9 C 0.204524 -0.001386 12 C -0.266944 0.002537 16 O -0.380370 0.179871 17 O -0.088613 0.289359 19 O -0.309268 0.176361 20 O -0.460683 0.359245 APT charges: 1 1 C 0.052718 2 H 0.011552 3 H 0.001540 4 H 0.016747 5 C 0.236800 6 H -0.018516 7 C 0.300023 8 H -0.013418 9 C 0.066740 10 H -0.011929 11 H -0.019418 12 C 0.062332 13 H -0.014917 14 H -0.018176 15 H 0.016675 16 O -0.233889 17 O 0.183812 18 H -0.497540 19 O -0.303610 20 O 0.182474 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.082557 5 C 0.218284 7 C 0.286606 9 C 0.035393 12 C 0.045914 16 O -0.233889 17 O -0.313728 19 O -0.303610 20 O 0.182474 Electronic spatial extent (au): = 1295.3077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2328 Y= 3.2922 Z= 1.6009 Tot= 4.2880 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.3835 YY= -55.8882 ZZ= -54.7251 XY= 0.7310 XZ= 2.4130 YZ= 1.0265 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7179 YY= -0.2226 ZZ= 0.9405 XY= 0.7310 XZ= 2.4130 YZ= 1.0265 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9524 YYY= 2.1323 ZZZ= -0.3043 XYY= 7.0913 XXY= -1.8114 XXZ= 3.7348 XZZ= 1.4385 YZZ= -1.7485 YYZ= -1.5539 XYZ= 0.7057 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -956.4698 YYYY= -578.1919 ZZZZ= -143.4713 XXXY= -6.2989 XXXZ= 10.7889 YYYX= -1.6437 YYYZ= 3.4804 ZZZX= -4.8107 ZZZY= -2.2367 XXYY= -240.0785 XXZZ= -179.9318 YYZZ= -119.1238 XXYZ= -3.6551 YYXZ= -0.7248 ZZXY= -1.7845 N-N= 5.205317513881D+02 E-N=-2.207565472985D+03 KE= 4.949850561532D+02 Exact polarizability: 112.856 12.381 99.486 -6.824 -7.427 71.729 Approx polarizability: 106.607 4.725 101.497 -4.855 -9.021 85.447 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00026 0.28893 0.10310 0.09638 2 H(1) -0.00007 -0.29685 -0.10592 -0.09902 3 H(1) 0.00021 0.91704 0.32722 0.30589 4 H(1) 0.00025 1.10349 0.39375 0.36809 5 C(13) 0.00008 0.09162 0.03269 0.03056 6 H(1) -0.00008 -0.36260 -0.12938 -0.12095 7 C(13) 0.00074 0.83714 0.29871 0.27924 8 H(1) 0.00001 0.04893 0.01746 0.01632 9 C(13) -0.00116 -1.30708 -0.46640 -0.43600 10 H(1) -0.00001 -0.06370 -0.02273 -0.02125 11 H(1) -0.00023 -1.03887 -0.37070 -0.34653 12 C(13) 0.00085 0.95753 0.34167 0.31940 13 H(1) -0.00001 -0.04563 -0.01628 -0.01522 14 H(1) 0.00023 1.02529 0.36585 0.34200 15 H(1) 0.00009 0.41582 0.14838 0.13870 16 O(17) 0.02677 -16.22835 -5.79068 -5.41319 17 O(17) -0.00547 3.31733 1.18371 1.10654 18 H(1) -0.02523 -112.77751 -40.24182 -37.61853 19 O(17) 0.02531 -15.34229 -5.47451 -5.11764 20 O(17) -0.00647 3.92496 1.40052 1.30923 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001231 0.004800 -0.003569 2 Atom -0.000880 0.003986 -0.003105 3 Atom -0.001090 0.001976 -0.000886 4 Atom -0.002851 0.005275 -0.002423 5 Atom -0.003178 0.004439 -0.001261 6 Atom -0.006029 0.000117 0.005912 7 Atom 0.005209 0.002527 -0.007736 8 Atom -0.001070 0.000259 0.000811 9 Atom 0.002882 0.001482 -0.004364 10 Atom 0.002393 0.000007 -0.002401 11 Atom 0.001254 0.000865 -0.002119 12 Atom 0.004680 -0.001855 -0.002825 13 Atom 0.003039 -0.001473 -0.001566 14 Atom 0.001875 -0.000830 -0.001045 15 Atom 0.005365 -0.002787 -0.002578 16 Atom 0.187053 0.280618 -0.467671 17 Atom 0.433837 0.390931 -0.824768 18 Atom 0.048533 -0.004496 -0.044037 19 Atom 0.118271 -0.204950 0.086679 20 Atom 0.179925 -0.369120 0.189195 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.004024 -0.001378 0.002913 2 Atom -0.003248 -0.000012 -0.000352 3 Atom -0.001452 -0.000938 0.001751 4 Atom -0.000005 -0.000186 0.002519 5 Atom -0.002145 -0.003495 0.007250 6 Atom 0.000818 -0.003160 0.007328 7 Atom 0.000286 -0.006103 0.004326 8 Atom -0.003901 -0.005642 0.005902 9 Atom -0.003809 0.000131 -0.000748 10 Atom -0.003291 0.002748 -0.002717 11 Atom -0.002667 -0.000454 0.000064 12 Atom -0.002333 0.000327 -0.000311 13 Atom -0.001274 -0.001123 0.000206 14 Atom -0.000964 0.000554 -0.000278 15 Atom -0.000033 0.002079 -0.000132 16 Atom 0.741616 0.096759 0.140320 17 Atom 1.245714 -0.014496 -0.012342 18 Atom 0.103435 -0.076113 -0.071650 19 Atom 0.392949 -0.605337 -0.365553 20 Atom 0.677501 -1.006971 -0.668028 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0045 -0.603 -0.215 -0.201 0.0734 -0.2693 0.9603 1 C(13) Bbb -0.0032 -0.435 -0.155 -0.145 0.9005 0.4318 0.0522 Bcc 0.0077 1.037 0.370 0.346 -0.4287 0.8609 0.2742 Baa -0.0032 -1.686 -0.602 -0.562 0.2075 0.1420 0.9679 2 H(1) Bbb -0.0025 -1.314 -0.469 -0.438 0.8704 0.4249 -0.2490 Bcc 0.0056 3.000 1.070 1.001 -0.4466 0.8941 -0.0354 Baa -0.0019 -1.034 -0.369 -0.345 0.6797 -0.0743 0.7297 3 H(1) Bbb -0.0015 -0.809 -0.289 -0.270 0.6427 0.5398 -0.5437 Bcc 0.0035 1.843 0.658 0.615 -0.3534 0.8385 0.4147 Baa -0.0033 -1.735 -0.619 -0.579 0.4047 -0.2589 0.8771 4 H(1) Bbb -0.0028 -1.480 -0.528 -0.494 0.9144 0.1214 -0.3861 Bcc 0.0060 3.215 1.147 1.072 -0.0065 0.9583 0.2858 Baa -0.0071 -0.955 -0.341 -0.318 0.4750 -0.4028 0.7824 5 C(13) Bbb -0.0033 -0.444 -0.158 -0.148 0.8381 0.4781 -0.2627 Bcc 0.0104 1.398 0.499 0.466 -0.2682 0.7805 0.5647 Baa -0.0081 -4.333 -1.546 -1.445 0.7954 -0.4450 0.4115 6 H(1) Bbb -0.0030 -1.626 -0.580 -0.543 0.5927 0.7132 -0.3743 Bcc 0.0112 5.960 2.127 1.988 -0.1269 0.5416 0.8310 Baa -0.0114 -1.529 -0.545 -0.510 0.3350 -0.2859 0.8978 7 C(13) Bbb 0.0034 0.452 0.161 0.151 0.3692 0.9165 0.1541 Bcc 0.0080 1.076 0.384 0.359 0.8669 -0.2798 -0.4126 Baa -0.0062 -3.289 -1.174 -1.097 0.5655 -0.3449 0.7492 8 H(1) Bbb -0.0043 -2.287 -0.816 -0.763 0.6490 0.7466 -0.1462 Bcc 0.0105 5.577 1.990 1.860 -0.5089 0.5689 0.6460 Baa -0.0045 -0.601 -0.215 -0.201 0.0691 0.1674 0.9835 9 C(13) Bbb -0.0016 -0.215 -0.077 -0.072 0.6404 0.7484 -0.1724 Bcc 0.0061 0.817 0.291 0.272 0.7649 -0.6417 0.0555 Baa -0.0042 -2.262 -0.807 -0.755 -0.1386 0.4552 0.8795 10 H(1) Bbb -0.0021 -1.134 -0.405 -0.378 0.6662 0.7000 -0.2573 Bcc 0.0064 3.396 1.212 1.133 0.7328 -0.5503 0.4003 Baa -0.0023 -1.201 -0.429 -0.401 0.3019 0.2395 0.9228 11 H(1) Bbb -0.0015 -0.804 -0.287 -0.268 0.6096 0.6957 -0.3800 Bcc 0.0038 2.005 0.715 0.669 0.7330 -0.6772 -0.0641 Baa -0.0030 -0.396 -0.141 -0.132 0.1082 0.4763 0.8726 12 C(13) Bbb -0.0025 -0.335 -0.119 -0.112 0.2903 0.8243 -0.4860 Bcc 0.0054 0.731 0.261 0.244 0.9508 -0.3059 0.0491 Baa -0.0019 -1.012 -0.361 -0.337 0.3232 0.6269 0.7089 13 H(1) Bbb -0.0017 -0.922 -0.329 -0.307 0.0393 0.7396 -0.6720 Bcc 0.0036 1.934 0.690 0.645 0.9455 -0.2450 -0.2144 Baa -0.0012 -0.663 -0.237 -0.221 0.0805 0.6793 0.7294 14 H(1) Bbb -0.0011 -0.562 -0.200 -0.187 0.3446 0.6677 -0.6599 Bcc 0.0023 1.225 0.437 0.409 0.9353 -0.3044 0.1804 Baa -0.0031 -1.671 -0.596 -0.557 -0.2230 0.3317 0.9167 15 H(1) Bbb -0.0027 -1.465 -0.523 -0.489 0.0859 0.9434 -0.3204 Bcc 0.0059 3.136 1.119 1.046 0.9710 -0.0073 0.2388 Baa -0.5258 38.049 13.577 12.692 -0.5684 0.6174 -0.5438 16 O(17) Bbb -0.4705 34.045 12.148 11.356 -0.4652 0.3040 0.8314 Bcc 0.9963 -72.094 -25.725 -24.048 0.6786 0.7256 0.1144 Baa -0.8337 60.328 21.526 20.123 -0.6936 0.7040 -0.1525 17 O(17) Bbb -0.8247 59.675 21.294 19.905 -0.1015 0.1141 0.9883 Bcc 1.6584 -120.003 -42.820 -40.029 0.7132 0.7010 -0.0076 Baa -0.0987 -52.670 -18.794 -17.569 -0.0577 0.6436 0.7632 18 H(1) Bbb -0.0790 -42.148 -15.039 -14.059 0.7068 -0.5135 0.4865 Bcc 0.1777 94.818 33.834 31.628 0.7050 0.5675 -0.4254 Baa -0.5055 36.577 13.051 12.201 0.7430 -0.1912 0.6415 19 O(17) Bbb -0.4505 32.600 11.632 10.874 -0.1485 0.8874 0.4365 Bcc 0.9560 -69.176 -24.684 -23.075 0.6527 0.4196 -0.6309 Baa -0.8290 59.989 21.405 20.010 0.7382 -0.5750 0.3528 20 O(17) Bbb -0.8127 58.804 20.983 19.615 0.2168 0.6975 0.6830 Bcc 1.6417 -118.793 -42.388 -39.625 -0.6388 -0.4277 0.6396 --------------------------------------------------------------------------------- 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 ----2375.2068 -7.2809 -3.5093 -0.0008 0.0007 0.0012 Low frequencies --- 6.7911 64.4072 108.8285 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 21.8235086 14.6402092 4.4379250 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 -- -2375.2068 64.3957 108.8252 Red. masses -- 1.1321 5.7047 1.8254 Frc consts -- 3.7631 0.0139 0.0127 IR Inten -- 4981.1608 0.6041 0.1930 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 -0.02 0.20 -0.02 -0.02 0.07 2 1 0.00 0.00 0.00 0.02 0.10 0.26 0.05 0.03 0.05 3 1 0.00 0.01 0.00 0.12 -0.10 0.28 -0.09 -0.07 0.05 4 1 0.00 -0.01 0.00 0.08 -0.06 0.21 -0.03 -0.01 0.17 5 6 0.01 0.00 -0.01 0.01 -0.04 0.03 -0.02 -0.03 0.00 6 1 0.00 0.01 0.01 0.08 -0.16 -0.06 -0.04 -0.06 0.01 7 6 0.00 0.02 0.01 -0.01 0.02 0.07 -0.02 -0.03 -0.06 8 1 -0.02 -0.03 -0.01 -0.08 0.18 0.07 -0.07 0.01 -0.07 9 6 0.00 0.00 0.00 0.08 0.00 -0.08 0.02 -0.06 -0.14 10 1 0.00 0.00 0.00 0.21 -0.02 -0.05 0.01 -0.34 -0.17 11 1 0.01 0.00 0.00 0.03 0.00 -0.12 0.14 0.04 -0.36 12 6 0.00 0.00 0.00 0.06 0.00 -0.24 -0.08 0.11 0.11 13 1 0.00 0.00 0.00 -0.06 -0.02 -0.27 -0.13 0.52 0.14 14 1 0.00 0.00 0.00 0.13 0.01 -0.33 -0.01 0.01 -0.09 15 1 -0.01 0.00 0.00 0.11 0.00 -0.23 -0.17 -0.06 0.47 16 8 -0.03 0.02 -0.01 -0.15 0.01 -0.10 0.01 0.02 0.00 17 8 0.01 -0.04 0.03 -0.09 0.01 -0.27 0.02 0.03 -0.01 18 1 0.72 0.54 -0.42 0.01 0.05 -0.08 0.03 0.02 0.00 19 8 0.02 -0.02 0.02 -0.04 -0.06 0.24 0.02 -0.04 -0.01 20 8 -0.05 0.00 -0.01 0.09 0.08 0.17 0.05 0.01 0.01 4 5 6 A A A Frequencies -- 197.5991 214.0454 240.8749 Red. masses -- 2.8611 1.3606 2.1868 Frc consts -- 0.0658 0.0367 0.0748 IR Inten -- 0.3443 0.5793 0.8296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.04 -0.11 0.02 -0.02 0.05 0.13 -0.01 0.01 2 1 -0.09 -0.16 -0.17 0.03 0.05 0.06 -0.20 0.08 0.21 3 1 -0.23 -0.02 -0.18 0.02 -0.06 0.07 0.54 0.10 0.25 4 1 -0.19 0.04 -0.08 0.03 -0.03 0.09 0.23 -0.19 -0.39 5 6 -0.02 -0.03 0.01 -0.01 -0.02 -0.03 -0.04 -0.03 -0.01 6 1 0.02 0.07 0.01 -0.04 -0.07 -0.02 -0.04 -0.07 -0.03 7 6 0.02 -0.10 0.07 -0.02 0.00 -0.07 -0.04 -0.03 -0.01 8 1 0.04 -0.12 0.07 -0.04 0.03 -0.07 -0.01 -0.12 -0.02 9 6 0.05 0.02 0.10 -0.03 -0.01 -0.06 -0.08 0.00 0.05 10 1 0.10 0.12 0.12 -0.09 -0.01 -0.07 -0.09 0.09 0.06 11 1 0.15 0.00 0.20 0.01 0.00 -0.04 -0.06 -0.03 0.14 12 6 -0.08 0.22 -0.09 -0.04 0.01 0.04 -0.10 0.01 -0.04 13 1 -0.13 0.05 -0.12 0.32 -0.39 0.10 -0.26 0.11 -0.07 14 1 0.01 0.49 0.00 -0.22 0.27 0.52 -0.01 -0.02 -0.20 15 1 -0.27 0.27 -0.30 -0.24 0.17 -0.41 -0.05 -0.03 0.07 16 8 -0.02 -0.01 0.01 0.02 -0.01 -0.02 -0.09 -0.09 -0.02 17 8 0.04 0.05 0.00 0.03 0.01 0.01 0.05 0.07 0.05 18 1 0.08 0.01 -0.01 0.02 0.03 0.04 0.09 0.03 0.05 19 8 0.04 -0.09 0.05 0.01 -0.02 -0.01 0.09 0.01 -0.07 20 8 0.11 -0.05 -0.01 0.01 0.05 0.07 0.05 0.06 0.04 7 8 9 A A A Frequencies -- 281.7767 296.3221 307.0985 Red. masses -- 1.4945 2.6066 5.9096 Frc consts -- 0.0699 0.1349 0.3284 IR Inten -- 0.6081 0.0941 0.7661 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.00 0.18 0.04 -0.07 0.14 -0.03 -0.03 2 1 0.49 -0.05 -0.24 0.51 -0.02 -0.27 0.21 0.01 -0.06 3 1 -0.42 -0.08 -0.30 0.00 0.27 -0.31 0.13 0.02 -0.06 4 1 -0.01 0.01 0.51 0.26 -0.13 0.14 0.18 -0.13 0.02 5 6 0.00 -0.03 0.01 -0.04 0.02 0.08 0.03 -0.05 -0.06 6 1 -0.02 -0.07 0.01 -0.04 0.00 0.07 -0.07 -0.09 0.00 7 6 -0.02 -0.01 -0.02 -0.04 0.01 0.08 -0.07 0.01 -0.01 8 1 0.00 -0.08 -0.02 -0.10 0.02 0.06 0.02 0.20 0.04 9 6 -0.05 0.03 0.06 0.02 -0.07 -0.06 -0.18 -0.02 0.07 10 1 -0.09 0.14 0.06 0.09 -0.24 -0.05 -0.23 0.11 0.07 11 1 -0.07 -0.01 0.16 0.04 0.01 -0.23 -0.21 -0.07 0.18 12 6 -0.03 -0.01 -0.01 -0.01 -0.03 0.00 -0.20 -0.06 -0.06 13 1 -0.13 0.04 -0.03 0.13 -0.15 0.03 -0.41 0.01 -0.11 14 1 0.00 -0.09 -0.12 -0.07 0.08 0.18 -0.09 -0.10 -0.26 15 1 0.06 -0.03 0.07 -0.10 0.02 -0.15 -0.12 -0.09 0.04 16 8 -0.02 -0.04 0.00 -0.13 -0.01 0.06 0.27 0.16 0.00 17 8 0.02 -0.01 -0.04 -0.02 0.10 0.03 0.16 0.03 -0.01 18 1 0.05 0.01 0.01 0.02 0.00 -0.06 -0.01 0.09 -0.11 19 8 0.05 0.03 -0.06 -0.02 0.01 0.05 -0.23 -0.11 0.19 20 8 0.01 0.08 0.06 0.04 -0.07 -0.12 0.06 0.04 -0.09 10 11 12 A A A Frequencies -- 348.6177 379.6521 418.7038 Red. masses -- 4.5878 4.0834 3.9126 Frc consts -- 0.3285 0.3468 0.4041 IR Inten -- 0.2671 2.7430 2.1136 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.10 0.08 0.21 0.06 0.08 -0.04 -0.06 2 1 -0.12 -0.27 -0.09 0.24 0.42 0.03 0.19 -0.02 -0.11 3 1 0.24 0.30 -0.10 -0.03 0.07 0.04 0.15 0.18 -0.11 4 1 0.08 -0.08 -0.47 0.10 0.16 0.33 0.20 -0.27 -0.09 5 6 0.00 0.01 0.21 0.03 0.15 -0.11 -0.09 -0.05 -0.01 6 1 -0.07 0.06 0.28 0.06 0.16 -0.13 -0.12 -0.06 0.01 7 6 -0.03 -0.04 0.02 0.09 -0.04 -0.02 -0.02 -0.14 -0.13 8 1 -0.10 -0.18 -0.02 0.22 -0.07 0.01 -0.05 -0.18 -0.14 9 6 -0.03 -0.08 -0.02 -0.02 -0.13 0.07 0.06 0.10 0.01 10 1 -0.01 -0.16 -0.03 -0.04 -0.08 0.07 -0.03 0.36 0.02 11 1 -0.01 -0.05 -0.11 0.02 -0.12 0.10 0.13 0.01 0.31 12 6 -0.09 -0.01 -0.02 -0.14 -0.01 -0.05 0.16 0.03 0.05 13 1 -0.07 -0.05 -0.02 -0.28 -0.01 -0.09 0.20 0.10 0.07 14 1 -0.07 0.10 0.04 0.00 0.16 -0.12 0.08 -0.15 0.01 15 1 -0.20 0.00 -0.09 -0.25 -0.01 -0.10 0.29 0.01 0.17 16 8 0.09 0.16 0.20 0.04 0.09 -0.08 -0.02 0.18 0.01 17 8 -0.08 -0.15 -0.22 -0.15 -0.05 0.04 -0.11 0.11 0.02 18 1 0.02 -0.03 -0.08 -0.08 -0.02 0.14 -0.06 0.13 0.08 19 8 0.10 0.05 -0.09 0.11 -0.04 -0.03 -0.05 -0.21 -0.06 20 8 -0.01 0.06 0.09 -0.03 -0.18 0.09 -0.03 -0.03 0.11 13 14 15 A A A Frequencies -- 502.8071 589.9332 669.1359 Red. masses -- 3.8687 4.7767 6.8738 Frc consts -- 0.5763 0.9795 1.8133 IR Inten -- 8.5604 0.3130 4.0667 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.13 0.02 -0.02 0.28 0.01 0.01 0.11 0.02 2 1 -0.05 0.16 0.03 0.05 0.53 0.05 -0.11 -0.27 -0.04 3 1 -0.01 0.12 0.04 0.05 0.25 0.08 -0.11 0.14 -0.08 4 1 -0.03 0.11 0.02 0.06 0.13 0.14 -0.14 0.43 -0.14 5 6 -0.07 0.07 0.03 -0.10 0.11 -0.01 0.22 0.06 0.18 6 1 -0.18 0.07 0.12 -0.14 0.26 0.07 0.28 0.02 0.12 7 6 -0.06 0.09 -0.12 -0.04 -0.15 0.01 0.10 0.01 -0.08 8 1 -0.21 0.18 -0.15 0.02 -0.28 0.00 0.01 -0.05 -0.12 9 6 -0.13 0.19 -0.09 0.10 -0.09 0.06 -0.02 0.01 -0.04 10 1 -0.29 0.48 -0.10 0.19 -0.12 0.08 -0.16 0.14 -0.07 11 1 -0.15 0.07 0.22 0.18 -0.06 0.04 -0.09 -0.05 0.07 12 6 0.00 0.01 0.02 0.08 0.01 0.01 -0.07 -0.03 0.00 13 1 0.13 0.05 0.06 0.04 0.02 0.00 -0.06 0.02 0.00 14 1 -0.15 -0.23 0.05 0.12 0.08 -0.01 -0.05 -0.01 -0.01 15 1 0.19 0.00 0.12 0.01 0.01 0.00 -0.12 -0.05 0.02 16 8 -0.02 -0.08 0.10 0.00 -0.13 0.07 -0.09 -0.08 0.03 17 8 0.01 -0.11 -0.06 0.10 -0.11 -0.05 0.28 0.22 -0.16 18 1 0.11 -0.12 -0.04 0.02 -0.05 -0.14 0.07 -0.12 -0.12 19 8 0.09 -0.08 0.08 -0.16 -0.14 -0.06 -0.09 -0.10 -0.06 20 8 0.17 -0.15 -0.04 0.01 0.21 -0.04 -0.24 -0.17 0.16 16 17 18 A A A Frequencies -- 689.6476 770.7489 834.9549 Red. masses -- 4.6296 1.6034 2.2442 Frc consts -- 1.2973 0.5612 0.9218 IR Inten -- 3.5010 0.3974 9.6522 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.01 0.01 0.02 0.00 0.00 0.07 0.04 2 1 -0.10 -0.34 -0.02 -0.04 -0.07 0.00 0.01 -0.22 -0.05 3 1 -0.09 -0.09 -0.05 -0.03 -0.02 -0.01 -0.06 0.28 -0.11 4 1 -0.13 0.33 -0.11 -0.04 0.14 -0.04 -0.03 0.15 -0.13 5 6 0.27 0.03 0.08 0.07 0.01 0.02 0.04 0.01 0.11 6 1 0.29 -0.01 0.05 0.14 0.01 -0.03 0.23 -0.09 -0.06 7 6 0.18 0.03 -0.15 -0.03 0.00 0.07 -0.09 -0.09 0.13 8 1 0.13 0.08 -0.16 0.06 -0.15 0.06 -0.22 -0.21 0.08 9 6 0.01 -0.04 -0.04 -0.07 0.12 0.03 -0.01 0.02 -0.09 10 1 -0.21 0.26 -0.07 0.02 -0.45 -0.01 0.18 0.31 0.01 11 1 -0.09 -0.16 0.23 0.07 0.33 -0.48 -0.14 -0.10 0.17 12 6 -0.07 -0.04 0.00 -0.03 0.02 0.01 -0.02 -0.01 -0.04 13 1 -0.11 0.08 0.00 -0.10 -0.28 -0.05 0.33 0.23 0.09 14 1 0.01 0.09 -0.02 -0.10 -0.22 -0.07 -0.23 -0.12 0.18 15 1 -0.25 -0.09 0.03 0.36 0.13 -0.12 -0.14 -0.12 0.18 16 8 -0.11 -0.03 0.06 0.01 0.00 -0.03 0.06 0.00 -0.17 17 8 -0.19 -0.03 0.11 -0.03 -0.01 0.02 -0.01 -0.03 0.05 18 1 -0.08 0.04 -0.04 -0.01 0.01 0.00 -0.03 0.07 0.08 19 8 -0.08 -0.11 0.00 -0.01 -0.09 -0.06 0.01 0.00 -0.01 20 8 0.11 0.17 -0.09 0.04 0.01 0.01 0.01 0.02 -0.01 19 20 21 A A A Frequencies -- 878.6991 883.7591 954.3039 Red. masses -- 1.0658 1.7755 2.1742 Frc consts -- 0.4849 0.8170 1.1666 IR Inten -- 75.3022 3.2581 26.2563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.04 0.08 0.05 0.00 0.00 2 1 0.01 0.00 -0.01 0.08 -0.33 -0.10 -0.09 -0.18 0.02 3 1 0.00 0.03 -0.01 -0.04 0.54 -0.15 -0.09 -0.13 -0.03 4 1 0.00 -0.02 -0.01 0.03 -0.10 -0.20 -0.08 0.27 -0.05 5 6 -0.01 0.00 -0.01 -0.07 0.00 0.11 0.01 0.01 -0.02 6 1 0.00 -0.07 -0.04 -0.07 -0.25 0.03 -0.07 -0.16 -0.01 7 6 -0.01 0.02 0.01 0.03 0.03 -0.11 -0.15 0.16 0.05 8 1 0.00 0.01 0.01 -0.03 0.12 -0.11 -0.13 0.11 0.04 9 6 0.00 0.00 0.00 0.01 -0.03 0.05 -0.05 -0.06 0.05 10 1 0.02 0.02 0.01 -0.23 -0.17 -0.04 0.01 -0.06 0.07 11 1 -0.03 -0.01 0.01 0.14 0.02 -0.03 -0.40 -0.09 -0.06 12 6 0.00 0.00 0.00 0.03 0.01 0.05 0.14 0.00 0.01 13 1 0.02 0.02 0.00 -0.27 -0.18 -0.07 -0.03 0.21 -0.02 14 1 0.00 0.01 0.01 0.23 0.13 -0.15 0.40 0.45 -0.01 15 1 -0.03 -0.01 0.01 0.11 0.10 -0.15 -0.29 -0.04 -0.04 16 8 0.01 0.01 -0.01 0.03 -0.02 -0.11 0.01 0.01 0.00 17 8 -0.01 0.01 0.03 0.01 -0.03 0.02 0.00 -0.01 0.00 18 1 -0.08 -0.56 -0.82 -0.01 0.01 0.00 0.00 0.05 0.10 19 8 0.02 -0.01 0.00 0.00 0.02 0.03 0.00 -0.09 -0.08 20 8 0.00 0.01 0.03 0.00 0.00 -0.01 0.04 -0.02 0.02 22 23 24 A A A Frequencies -- 984.1826 1046.9759 1068.5158 Red. masses -- 1.8993 1.5397 2.3308 Frc consts -- 1.0839 0.9944 1.5679 IR Inten -- 12.3576 6.8938 11.0206 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.04 -0.04 -0.04 -0.07 -0.05 0.02 -0.02 -0.04 2 1 -0.17 -0.05 0.07 0.07 0.30 0.01 -0.07 0.08 0.04 3 1 -0.09 -0.33 0.02 0.14 -0.15 0.12 0.00 -0.23 0.05 4 1 -0.14 0.49 0.00 0.10 -0.35 0.20 -0.04 0.10 0.07 5 6 0.06 -0.01 -0.01 0.02 0.09 0.11 -0.02 0.03 0.05 6 1 0.01 -0.10 0.00 0.22 0.46 0.07 -0.03 0.04 0.06 7 6 -0.11 -0.14 -0.05 0.02 -0.04 0.03 -0.09 0.08 0.01 8 1 -0.36 -0.07 -0.10 -0.22 -0.13 -0.05 -0.48 0.16 -0.09 9 6 -0.04 -0.08 -0.01 -0.06 0.01 -0.05 0.23 0.08 -0.01 10 1 -0.27 -0.05 -0.07 -0.31 0.01 -0.12 0.21 0.17 0.00 11 1 0.25 -0.08 0.16 -0.18 -0.02 -0.03 0.39 0.05 0.16 12 6 0.06 0.07 0.04 0.06 0.00 0.04 -0.13 -0.11 0.08 13 1 -0.09 -0.15 -0.03 -0.16 -0.01 -0.03 -0.41 -0.26 -0.02 14 1 0.11 -0.02 -0.11 0.24 0.20 -0.08 0.03 -0.02 -0.09 15 1 0.30 0.16 -0.10 -0.05 0.04 -0.10 -0.14 -0.05 -0.08 16 8 0.01 0.00 0.01 0.02 -0.01 -0.06 0.02 0.00 -0.04 17 8 -0.02 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 1 0.02 -0.03 -0.10 -0.01 0.00 -0.05 -0.01 0.01 0.00 19 8 0.02 0.08 0.06 -0.01 -0.01 0.00 0.00 -0.03 -0.04 20 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 25 26 27 A A A Frequencies -- 1096.9104 1117.7719 1149.0175 Red. masses -- 2.5302 2.8090 3.3560 Frc consts -- 1.7937 2.0678 2.6105 IR Inten -- 21.7046 35.6053 20.8902 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.12 0.00 -0.03 -0.05 0.04 -0.09 0.03 -0.02 2 1 -0.13 -0.31 0.07 0.11 -0.10 -0.05 0.11 0.29 -0.04 3 1 -0.06 -0.40 0.03 0.02 0.13 -0.01 0.12 0.22 0.04 4 1 -0.05 0.13 0.03 0.06 -0.24 -0.04 0.06 -0.26 0.08 5 6 -0.11 0.23 0.10 0.06 0.06 -0.06 0.09 -0.08 0.03 6 1 -0.28 0.18 0.21 0.17 0.14 -0.12 0.07 -0.04 0.05 7 6 0.01 0.05 -0.07 -0.05 0.10 0.06 -0.05 0.12 0.04 8 1 0.21 -0.05 -0.03 -0.19 0.20 0.04 -0.15 0.40 0.06 9 6 -0.01 -0.08 0.07 0.00 -0.13 -0.03 0.00 -0.14 0.01 10 1 0.20 -0.09 0.13 -0.14 0.12 -0.03 -0.01 0.05 0.03 11 1 0.11 -0.04 0.04 0.22 -0.19 0.27 0.14 -0.17 0.21 12 6 -0.02 0.06 -0.06 -0.02 0.10 0.01 -0.02 0.09 -0.02 13 1 0.31 0.06 0.04 0.08 -0.17 0.00 0.15 -0.10 0.01 14 1 -0.26 -0.22 0.08 -0.14 -0.23 -0.07 -0.17 -0.21 -0.03 15 1 0.19 0.01 0.13 0.39 0.17 0.00 0.33 0.12 0.05 16 8 0.04 -0.05 -0.07 -0.11 0.11 0.00 0.16 -0.16 0.04 17 8 -0.01 0.01 -0.01 0.11 -0.10 0.02 -0.15 0.15 -0.05 18 1 0.04 0.04 -0.07 -0.26 -0.17 0.18 0.16 0.18 -0.03 19 8 -0.02 -0.02 0.00 0.08 -0.10 0.00 0.01 -0.04 -0.05 20 8 0.00 0.00 0.00 -0.07 0.05 -0.05 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1162.1011 1194.6569 1211.2842 Red. masses -- 7.1690 2.5955 2.2095 Frc consts -- 5.7042 2.1825 1.9100 IR Inten -- 23.0665 6.0754 3.5433 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.03 0.03 -0.07 0.14 0.06 0.04 -0.05 2 1 -0.12 0.02 0.06 0.09 -0.57 -0.05 -0.18 0.06 0.09 3 1 -0.05 -0.16 0.00 -0.14 0.22 -0.13 -0.07 -0.20 -0.01 4 1 -0.06 0.23 0.02 0.02 -0.04 -0.26 -0.05 0.25 0.07 5 6 -0.08 -0.03 0.04 -0.03 0.16 -0.17 -0.13 -0.08 0.06 6 1 -0.19 -0.11 0.10 0.05 0.31 -0.20 -0.17 -0.18 0.06 7 6 0.03 0.00 0.00 -0.02 -0.07 0.09 0.13 0.03 0.14 8 1 0.16 -0.20 0.01 0.06 -0.09 0.11 0.40 0.13 0.23 9 6 -0.01 0.11 -0.01 0.02 0.04 -0.10 0.01 -0.03 -0.14 10 1 0.03 0.00 -0.01 -0.11 0.19 -0.13 -0.25 0.27 -0.18 11 1 -0.20 0.14 -0.19 -0.03 -0.03 0.07 -0.21 -0.16 0.10 12 6 0.01 -0.06 0.01 0.00 -0.02 0.07 -0.02 0.05 0.06 13 1 -0.12 0.07 -0.01 -0.24 -0.13 -0.02 -0.17 -0.21 -0.02 14 1 0.11 0.16 0.03 0.14 0.05 -0.10 0.04 -0.09 -0.15 15 1 -0.23 -0.08 -0.04 -0.02 0.06 -0.12 0.20 0.16 -0.11 16 8 0.10 -0.08 0.00 0.06 -0.08 0.08 0.00 0.02 -0.03 17 8 -0.06 0.09 -0.05 -0.04 0.05 -0.04 0.01 -0.01 0.01 18 1 -0.30 -0.07 0.22 0.09 0.03 -0.05 0.02 0.05 0.00 19 8 0.33 -0.22 0.21 -0.01 0.00 -0.01 -0.03 -0.02 -0.06 20 8 -0.30 0.17 -0.19 0.00 0.00 0.01 0.01 0.01 0.01 31 32 33 A A A Frequencies -- 1298.2259 1338.2599 1345.3860 Red. masses -- 1.2791 1.3216 1.1773 Frc consts -- 1.2701 1.3946 1.2555 IR Inten -- 1.8387 0.9829 4.0409 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 -0.02 -0.02 -0.01 0.02 0.00 0.01 2 1 -0.05 -0.09 0.03 0.05 0.06 -0.02 -0.03 -0.03 0.02 3 1 -0.05 -0.03 -0.02 0.08 0.04 0.04 -0.04 0.01 -0.03 4 1 -0.01 0.09 -0.01 -0.03 0.02 0.03 0.01 0.03 -0.01 5 6 -0.06 -0.01 0.00 0.05 0.02 0.04 -0.01 -0.01 0.01 6 1 0.09 0.17 -0.06 -0.07 0.02 0.13 0.12 0.23 -0.01 7 6 0.05 -0.05 0.05 -0.08 -0.04 -0.01 0.00 -0.09 -0.05 8 1 -0.23 0.60 0.08 0.57 0.37 0.24 -0.09 0.60 0.02 9 6 0.00 0.03 0.05 -0.09 0.02 -0.06 0.00 0.00 0.01 10 1 -0.51 -0.18 -0.11 0.22 0.05 0.03 0.46 0.01 0.14 11 1 0.25 0.11 -0.01 0.52 0.07 0.16 -0.51 -0.07 -0.11 12 6 0.02 -0.03 -0.07 0.03 -0.05 0.02 -0.01 0.03 0.04 13 1 0.13 0.16 -0.01 -0.05 0.10 0.01 -0.06 -0.11 0.01 14 1 -0.09 0.03 0.13 0.15 0.13 -0.02 0.01 -0.05 -0.07 15 1 -0.14 -0.13 0.11 -0.07 -0.01 -0.10 0.08 0.08 -0.04 16 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.02 0.01 -0.02 0.00 0.00 -0.01 0.02 -0.01 -0.03 19 8 0.01 -0.02 -0.04 0.01 0.00 -0.01 0.02 0.00 -0.01 20 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1374.9746 1387.2126 1419.6359 Red. masses -- 1.2493 1.3303 1.3987 Frc consts -- 1.3916 1.5083 1.6608 IR Inten -- 12.4088 2.4897 4.7209 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.04 -0.02 0.05 0.01 -0.11 -0.01 2 1 -0.10 0.02 0.06 -0.02 0.09 0.10 -0.03 0.36 0.14 3 1 -0.06 -0.03 -0.05 -0.09 0.22 -0.16 0.09 0.40 -0.17 4 1 -0.01 0.05 0.04 -0.10 0.28 -0.11 -0.19 0.30 0.08 5 6 -0.10 -0.02 0.04 -0.02 -0.13 -0.02 0.01 0.03 0.02 6 1 0.73 0.01 -0.56 -0.07 0.77 0.27 0.13 -0.01 -0.08 7 6 0.00 0.05 -0.04 0.02 0.06 -0.01 -0.10 -0.01 -0.03 8 1 0.09 -0.10 -0.04 -0.03 -0.20 -0.07 0.36 -0.01 0.09 9 6 -0.04 -0.01 -0.01 -0.03 -0.02 0.00 0.10 0.01 0.02 10 1 0.16 0.01 0.05 0.09 0.03 0.04 -0.33 -0.05 -0.10 11 1 0.19 0.01 0.06 0.15 0.01 0.02 -0.24 -0.05 -0.04 12 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.02 0.04 -0.02 13 1 0.04 0.05 0.02 0.04 0.04 0.02 -0.07 -0.18 -0.06 14 1 0.06 0.07 -0.02 0.03 0.05 -0.01 -0.14 -0.18 0.03 15 1 0.05 0.01 -0.03 0.05 0.01 -0.01 -0.17 -0.06 0.12 16 8 0.02 0.00 0.04 0.00 0.01 -0.03 0.00 0.00 0.01 17 8 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.03 0.02 0.01 -0.04 -0.03 -0.03 0.01 0.00 0.00 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.01 20 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1426.8051 1429.6643 1485.9226 Red. masses -- 1.3735 1.3814 1.0729 Frc consts -- 1.6475 1.6636 1.3957 IR Inten -- 2.9535 9.5794 5.9504 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.01 0.11 0.01 -0.01 -0.01 0.01 2 1 0.00 -0.08 -0.03 0.03 -0.36 -0.14 0.21 0.04 -0.10 3 1 -0.01 -0.07 0.04 -0.08 -0.37 0.17 0.07 -0.08 0.10 4 1 0.05 -0.08 0.00 0.18 -0.28 -0.06 -0.06 0.10 -0.14 5 6 0.01 -0.01 0.01 0.00 -0.07 0.02 -0.01 0.00 0.01 6 1 0.03 0.10 0.03 0.14 0.33 0.03 0.03 -0.01 -0.03 7 6 -0.07 -0.01 -0.02 -0.09 0.02 -0.04 0.00 -0.01 0.00 8 1 0.25 0.00 0.07 0.35 -0.06 0.07 0.00 0.05 0.01 9 6 0.09 0.01 0.02 0.05 0.00 0.01 -0.01 -0.06 0.04 10 1 -0.27 -0.02 -0.09 -0.17 -0.03 -0.06 -0.08 0.63 0.07 11 1 -0.21 -0.03 -0.05 -0.06 -0.04 0.02 0.14 0.22 -0.58 12 6 -0.12 -0.06 0.00 0.04 0.04 -0.01 0.00 0.01 0.00 13 1 0.45 0.19 0.18 -0.16 -0.19 -0.09 0.07 -0.16 0.00 14 1 0.25 0.37 -0.17 -0.16 -0.22 0.06 0.07 0.04 -0.07 15 1 0.49 0.07 -0.04 -0.26 -0.07 0.11 -0.04 -0.06 0.13 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 19 8 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1493.9526 1504.9716 1514.2308 Red. masses -- 1.0469 1.0441 1.0499 Frc consts -- 1.3767 1.3933 1.4183 IR Inten -- 7.5849 7.7836 10.6497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.01 -0.01 2 1 0.22 -0.34 -0.24 -0.05 0.00 0.03 -0.21 -0.10 0.07 3 1 0.57 0.12 0.36 -0.03 0.01 -0.03 0.01 0.10 -0.05 4 1 -0.19 0.32 0.36 0.02 -0.03 0.02 0.04 -0.08 0.21 5 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 6 1 0.03 0.10 -0.03 -0.02 -0.02 0.01 -0.03 0.00 0.02 7 6 0.01 0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.01 8 1 -0.04 -0.03 -0.02 -0.05 0.00 -0.01 -0.01 -0.01 0.00 9 6 0.00 0.01 0.00 -0.02 0.02 0.00 -0.02 0.01 -0.02 10 1 0.03 -0.08 0.00 0.01 -0.12 0.00 0.09 -0.01 0.00 11 1 -0.05 -0.03 0.07 0.06 0.01 0.10 0.04 0.00 0.05 12 6 0.00 0.00 0.00 -0.02 0.03 0.02 -0.01 0.02 -0.04 13 1 0.02 0.00 0.01 0.49 -0.33 0.12 -0.05 -0.47 -0.09 14 1 0.01 -0.02 -0.03 0.26 -0.18 -0.56 0.10 0.40 0.15 15 1 0.00 0.01 -0.01 -0.42 -0.06 0.04 0.16 -0.22 0.60 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1516.6313 1735.8922 3040.6759 Red. masses -- 1.0597 1.0348 1.0839 Frc consts -- 1.4361 1.8373 5.9044 IR Inten -- 4.5203 75.6388 24.8073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.52 0.26 -0.18 0.00 0.00 0.00 0.01 -0.01 0.03 3 1 -0.02 -0.25 0.13 0.00 0.00 0.00 0.02 -0.01 -0.03 4 1 -0.09 0.19 -0.53 0.00 0.00 0.00 -0.02 -0.01 0.00 5 6 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.03 -0.04 -0.03 0.01 -0.01 -0.01 -0.05 0.03 -0.08 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.08 8 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.26 -0.14 0.93 9 6 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.05 -0.23 -0.03 0.00 0.00 0.00 0.05 0.02 -0.18 11 1 -0.06 -0.09 0.23 0.00 0.00 0.00 -0.01 0.01 0.00 12 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.16 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 0.14 0.04 0.00 0.00 0.00 0.01 -0.01 0.01 15 1 0.06 -0.07 0.20 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 -0.68 0.63 -0.37 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3054.5637 3062.2184 3064.7080 Red. masses -- 1.0389 1.0468 1.0505 Frc consts -- 5.7109 5.7833 5.8135 IR Inten -- 22.7302 5.1368 20.6621 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.04 0.00 -0.01 0.03 0.00 2 1 0.00 0.00 0.00 -0.19 0.10 -0.37 0.16 -0.08 0.30 3 1 0.00 0.00 0.00 -0.27 0.17 0.38 0.24 -0.15 -0.33 4 1 0.00 0.00 0.00 0.35 0.16 0.01 -0.31 -0.15 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 8 1 0.00 0.00 0.00 -0.04 -0.02 0.13 -0.02 -0.01 0.08 9 6 0.00 0.00 0.01 0.00 0.03 -0.03 0.01 0.04 -0.04 10 1 0.03 0.01 -0.09 -0.13 -0.04 0.46 -0.17 -0.05 0.58 11 1 0.00 0.01 0.01 0.08 -0.37 -0.15 0.09 -0.39 -0.16 12 6 0.04 0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 13 1 -0.20 -0.07 0.70 0.00 0.00 0.00 0.00 0.00 0.01 14 1 -0.38 0.22 -0.26 -0.06 0.04 -0.04 -0.08 0.05 -0.05 15 1 0.08 -0.40 -0.17 0.00 -0.01 0.00 0.01 -0.03 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3107.0631 3109.2180 3126.4655 Red. masses -- 1.0978 1.0900 1.1012 Frc consts -- 6.2439 6.2085 6.3422 IR Inten -- 4.8418 6.8949 30.7567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 2 1 0.03 -0.02 0.06 -0.08 0.04 -0.15 -0.01 0.00 -0.01 3 1 -0.02 0.01 0.03 0.04 -0.02 -0.05 0.01 -0.01 -0.02 4 1 0.07 0.04 0.00 -0.04 -0.02 0.00 0.02 0.01 0.00 5 6 0.02 -0.01 0.03 -0.04 0.02 -0.06 0.00 0.00 0.00 6 1 -0.27 0.10 -0.36 0.50 -0.19 0.67 0.01 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 -0.01 -0.01 0.04 -0.04 -0.02 0.12 -0.01 -0.01 0.04 9 6 0.02 -0.05 -0.05 0.01 -0.02 -0.03 0.01 -0.01 -0.03 10 1 -0.12 -0.05 0.43 -0.06 -0.03 0.22 -0.07 -0.03 0.25 11 1 -0.13 0.61 0.22 -0.07 0.32 0.11 -0.04 0.18 0.07 12 6 0.00 0.01 0.03 0.00 0.01 0.02 -0.03 0.02 -0.08 13 1 0.05 0.02 -0.18 0.03 0.01 -0.11 -0.18 -0.06 0.57 14 1 -0.11 0.06 -0.06 -0.07 0.04 -0.04 0.53 -0.30 0.34 15 1 0.04 -0.23 -0.09 0.02 -0.13 -0.05 -0.03 0.14 0.04 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3140.3875 3147.8380 3153.4396 Red. masses -- 1.1009 1.1022 1.1032 Frc consts -- 6.3968 6.4347 6.4635 IR Inten -- 9.7480 18.5327 14.6605 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.08 0.00 0.00 -0.01 -0.08 -0.01 -0.05 2 1 0.24 -0.12 0.41 0.03 -0.02 0.06 0.29 -0.16 0.56 3 1 -0.41 0.26 0.56 -0.02 0.01 0.02 0.00 -0.01 -0.03 4 1 -0.39 -0.19 -0.03 0.03 0.02 0.00 0.65 0.32 0.01 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 6 1 0.07 -0.03 0.09 0.01 -0.01 0.02 0.11 -0.04 0.14 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 10 1 -0.01 0.00 0.02 -0.03 -0.01 0.10 0.00 0.00 -0.01 11 1 0.00 0.02 0.01 -0.04 0.19 0.07 0.01 -0.04 -0.02 12 6 0.00 0.00 0.00 0.04 -0.08 -0.02 0.00 0.01 0.00 13 1 0.00 0.00 0.00 -0.05 -0.03 0.19 0.00 0.00 -0.01 14 1 0.03 -0.01 0.02 -0.33 0.18 -0.23 0.02 -0.01 0.01 15 1 0.01 -0.04 -0.02 -0.13 0.76 0.32 0.01 -0.05 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 834.561241320.787451917.76475 X 0.99965 0.02137 0.01535 Y -0.02157 0.99968 0.01349 Z -0.01506 -0.01382 0.99979 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10378 0.06558 0.04516 Rotational constants (GHZ): 2.16250 1.36641 0.94106 1 imaginary frequencies ignored. Zero-point vibrational energy 424325.4 (Joules/Mol) 101.41619 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 92.65 156.58 284.30 307.96 346.56 (Kelvin) 405.41 426.34 441.85 501.58 546.23 602.42 723.43 848.78 962.74 992.25 1108.93 1201.31 1264.25 1271.53 1373.03 1416.02 1506.36 1537.35 1578.21 1608.22 1653.18 1672.00 1718.84 1742.77 1867.86 1925.46 1935.71 1978.28 1995.89 2042.54 2052.85 2056.97 2137.91 2149.46 2165.32 2178.64 2182.09 2497.56 4374.85 4394.83 4405.84 4409.43 4470.37 4473.47 4498.28 4518.31 4529.03 4537.09 Zero-point correction= 0.161617 (Hartree/Particle) Thermal correction to Energy= 0.171098 Thermal correction to Enthalpy= 0.172042 Thermal correction to Gibbs Free Energy= 0.126654 Sum of electronic and zero-point Energies= -497.668971 Sum of electronic and thermal Energies= -497.659490 Sum of electronic and thermal Enthalpies= -497.658546 Sum of electronic and thermal Free Energies= -497.703934 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.365 35.483 95.526 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.137 Vibrational 105.588 29.521 24.398 Vibration 1 0.597 1.971 4.318 Vibration 2 0.606 1.942 3.290 Vibration 3 0.637 1.843 2.155 Vibration 4 0.644 1.820 2.009 Vibration 5 0.658 1.778 1.796 Vibration 6 0.681 1.707 1.523 Vibration 7 0.690 1.681 1.438 Vibration 8 0.697 1.660 1.378 Vibration 9 0.726 1.578 1.172 Vibration 10 0.750 1.514 1.041 Vibration 11 0.782 1.430 0.896 Vibration 12 0.858 1.244 0.651 Vibration 13 0.947 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.553764D-58 -58.256675 -134.140952 Total V=0 0.120732D+17 16.081823 37.029766 Vib (Bot) 0.862248D-72 -72.064368 -165.934339 Vib (Bot) 1 0.320508D+01 0.505839 1.164737 Vib (Bot) 2 0.188249D+01 0.274733 0.632596 Vib (Bot) 3 0.101001D+01 0.004326 0.009962 Vib (Bot) 4 0.926400D+00 -0.033202 -0.076449 Vib (Bot) 5 0.813711D+00 -0.089530 -0.206150 Vib (Bot) 6 0.681679D+00 -0.166420 -0.383197 Vib (Bot) 7 0.643113D+00 -0.191713 -0.441435 Vib (Bot) 8 0.616773D+00 -0.209874 -0.483254 Vib (Bot) 9 0.529706D+00 -0.275965 -0.635433 Vib (Bot) 10 0.476356D+00 -0.322068 -0.741590 Vib (Bot) 11 0.419779D+00 -0.376979 -0.868026 Vib (Bot) 12 0.326056D+00 -0.486708 -1.120687 Vib (Bot) 13 0.255730D+00 -0.592218 -1.363633 Vib (V=0) 0.187988D+03 2.274130 5.236379 Vib (V=0) 1 0.374385D+01 0.573318 1.320114 Vib (V=0) 2 0.244776D+01 0.388769 0.895174 Vib (V=0) 3 0.162700D+01 0.211387 0.486736 Vib (V=0) 4 0.155272D+01 0.191093 0.440007 Vib (V=0) 5 0.145505D+01 0.162879 0.375042 Vib (V=0) 6 0.134539D+01 0.128849 0.296685 Vib (V=0) 7 0.131461D+01 0.118798 0.273542 Vib (V=0) 8 0.129398D+01 0.111929 0.257725 Vib (V=0) 9 0.122842D+01 0.089345 0.205725 Vib (V=0) 10 0.119059D+01 0.075762 0.174449 Vib (V=0) 11 0.115285D+01 0.061773 0.142238 Vib (V=0) 12 0.109692D+01 0.040175 0.092505 Vib (V=0) 13 0.106160D+01 0.025962 0.059780 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.520463D+06 5.716390 13.162474 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001404 -0.000001579 -0.000000893 2 1 -0.000000625 0.000000239 -0.000001115 3 1 -0.000001614 -0.000000273 0.000002113 4 1 0.000001837 0.000000569 0.000000293 5 6 0.000005696 -0.000010833 0.000000060 6 1 0.000001756 -0.000002375 0.000000397 7 6 0.000007291 -0.000011665 0.000000200 8 1 -0.000001123 -0.000000307 0.000001254 9 6 0.000001244 -0.000003502 0.000000178 10 1 0.000000520 0.000000481 -0.000002199 11 1 0.000001048 0.000003089 0.000000594 12 6 0.000000155 0.000000393 0.000000053 13 1 -0.000000936 0.000000290 0.000001068 14 1 -0.000001271 0.000001419 -0.000000928 15 1 -0.000000192 -0.000000648 -0.000001062 16 8 0.000034550 -0.000048926 0.000017198 17 8 -0.000046459 0.000046837 -0.000017025 18 1 -0.000004085 0.000006730 0.000004253 19 8 0.000056073 -0.000024609 0.000027736 20 8 -0.000055268 0.000044669 -0.000032175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056073 RMS 0.000018082 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078121 RMS 0.000011339 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.14732 0.00181 0.00195 0.00254 0.00337 Eigenvalues --- 0.00478 0.02518 0.03468 0.03556 0.03681 Eigenvalues --- 0.03870 0.03988 0.04473 0.04528 0.04573 Eigenvalues --- 0.04581 0.05264 0.05774 0.07188 0.07365 Eigenvalues --- 0.07626 0.09167 0.10643 0.11228 0.12338 Eigenvalues --- 0.12479 0.13429 0.14218 0.14850 0.16169 Eigenvalues --- 0.17027 0.18488 0.20935 0.22459 0.23676 Eigenvalues --- 0.26210 0.26732 0.27021 0.28234 0.29995 Eigenvalues --- 0.30876 0.32003 0.32937 0.33456 0.33827 Eigenvalues --- 0.34193 0.34241 0.34298 0.34452 0.34632 Eigenvalues --- 0.34993 0.35035 0.35271 0.45616 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R10 1 0.65686 -0.65413 0.23517 -0.22643 0.07584 R7 D43 D46 A35 A34 1 -0.06773 0.06506 0.05722 0.04631 0.04115 Angle between quadratic step and forces= 70.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011571 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05726 0.00000 0.00000 0.00000 0.00000 2.05726 R2 2.06009 0.00000 0.00000 0.00001 0.00001 2.06010 R3 2.05599 0.00000 0.00000 0.00000 0.00000 2.05599 R4 2.85598 0.00000 0.00000 0.00000 0.00000 2.85598 R5 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R6 2.90626 -0.00001 0.00000 -0.00003 -0.00003 2.90623 R7 2.74158 -0.00001 0.00000 0.00000 0.00000 2.74158 R8 2.06866 0.00000 0.00000 0.00001 0.00001 2.06867 R9 2.86861 0.00000 0.00000 0.00000 0.00000 2.86860 R10 2.73240 -0.00002 0.00000 -0.00003 -0.00003 2.73236 R11 2.06345 0.00000 0.00000 0.00001 0.00001 2.06346 R12 2.06062 0.00000 0.00000 0.00001 0.00001 2.06062 R13 2.88012 0.00000 0.00000 0.00000 0.00000 2.88013 R14 2.06217 0.00000 0.00000 0.00000 0.00000 2.06218 R15 2.05820 0.00000 0.00000 0.00001 0.00001 2.05820 R16 2.05596 0.00000 0.00000 0.00001 0.00001 2.05597 R17 2.56434 -0.00007 0.00000 -0.00017 -0.00017 2.56417 R18 2.21436 -0.00001 0.00000 -0.00002 -0.00002 2.21434 R19 2.26458 -0.00001 0.00000 0.00002 0.00002 2.26460 R20 2.56011 -0.00008 0.00000 -0.00019 -0.00019 2.55993 A1 1.89269 0.00000 0.00000 0.00000 0.00000 1.89269 A2 1.89642 0.00000 0.00000 0.00000 0.00000 1.89642 A3 1.94330 0.00000 0.00000 -0.00001 -0.00001 1.94329 A4 1.89290 0.00000 0.00000 0.00001 0.00001 1.89290 A5 1.92184 0.00000 0.00000 -0.00001 -0.00001 1.92183 A6 1.91573 0.00000 0.00000 0.00001 0.00001 1.91574 A7 1.92081 0.00000 0.00000 0.00002 0.00002 1.92083 A8 2.02385 0.00000 0.00000 0.00001 0.00001 2.02386 A9 1.88671 0.00000 0.00000 0.00003 0.00003 1.88674 A10 1.91417 0.00000 0.00000 0.00002 0.00002 1.91419 A11 1.85169 0.00000 0.00000 -0.00001 -0.00001 1.85169 A12 1.85764 0.00000 0.00000 -0.00007 -0.00007 1.85757 A13 1.91735 0.00000 0.00000 0.00003 0.00003 1.91738 A14 2.02168 0.00000 0.00000 -0.00001 -0.00001 2.02166 A15 1.88213 0.00000 0.00000 -0.00007 -0.00007 1.88207 A16 1.92320 0.00000 0.00000 0.00001 0.00001 1.92321 A17 1.88521 0.00000 0.00000 0.00001 0.00001 1.88522 A18 1.82747 0.00000 0.00000 0.00002 0.00002 1.82749 A19 1.89985 0.00000 0.00000 -0.00001 -0.00001 1.89984 A20 1.88260 0.00000 0.00000 0.00000 0.00000 1.88260 A21 1.97226 0.00000 0.00000 0.00001 0.00001 1.97227 A22 1.86830 0.00000 0.00000 -0.00001 -0.00001 1.86830 A23 1.92760 0.00000 0.00000 0.00000 0.00000 1.92760 A24 1.90984 0.00000 0.00000 0.00001 0.00001 1.90985 A25 1.93559 0.00000 0.00000 0.00000 0.00000 1.93560 A26 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A27 1.94419 0.00000 0.00000 0.00000 0.00000 1.94419 A28 1.88270 0.00000 0.00000 0.00000 0.00000 1.88270 A29 1.88431 0.00000 0.00000 0.00000 0.00000 1.88432 A30 1.88763 0.00000 0.00000 0.00000 0.00000 1.88763 A31 1.91916 -0.00001 0.00000 -0.00001 -0.00001 1.91915 A32 1.77340 0.00000 0.00000 -0.00003 -0.00003 1.77338 A33 2.79945 0.00000 0.00000 -0.00008 -0.00008 2.79936 A34 1.95005 -0.00002 0.00000 -0.00004 -0.00004 1.95001 A35 1.79917 0.00000 0.00000 0.00001 0.00001 1.79919 D1 2.98657 0.00000 0.00000 -0.00007 -0.00007 2.98650 D2 -1.11159 0.00000 0.00000 -0.00003 -0.00003 -1.11161 D3 0.97151 0.00000 0.00000 -0.00009 -0.00009 0.97142 D4 -1.19665 0.00000 0.00000 -0.00008 -0.00008 -1.19674 D5 0.98837 0.00000 0.00000 -0.00004 -0.00004 0.98833 D6 3.07147 0.00000 0.00000 -0.00010 -0.00010 3.07137 D7 0.88600 0.00000 0.00000 -0.00007 -0.00007 0.88593 D8 3.07103 0.00000 0.00000 -0.00003 -0.00003 3.07100 D9 -1.12906 0.00000 0.00000 -0.00009 -0.00009 -1.12916 D10 -1.60931 0.00000 0.00000 0.00012 0.00012 -1.60919 D11 0.58335 0.00000 0.00000 0.00015 0.00015 0.58350 D12 2.62326 0.00000 0.00000 0.00013 0.00013 2.62339 D13 0.57911 0.00000 0.00000 0.00016 0.00016 0.57927 D14 2.77177 0.00000 0.00000 0.00019 0.00019 2.77196 D15 -1.47151 0.00000 0.00000 0.00017 0.00017 -1.47134 D16 2.57501 0.00000 0.00000 0.00013 0.00013 2.57513 D17 -1.51552 0.00000 0.00000 0.00016 0.00016 -1.51536 D18 0.52439 0.00000 0.00000 0.00014 0.00014 0.52452 D19 2.42617 0.00000 0.00000 -0.00014 -0.00014 2.42603 D20 0.36632 0.00000 0.00000 -0.00017 -0.00017 0.36615 D21 -1.67174 -0.00001 0.00000 -0.00016 -0.00016 -1.67189 D22 0.98458 0.00000 0.00000 0.00002 0.00002 0.98461 D23 -1.03682 0.00000 0.00000 0.00004 0.00004 -1.03678 D24 3.13287 0.00000 0.00000 0.00002 0.00002 3.13289 D25 -3.10893 0.00000 0.00000 0.00006 0.00006 -3.10886 D26 1.15286 0.00000 0.00000 0.00008 0.00008 1.15293 D27 -0.96064 0.00000 0.00000 0.00006 0.00006 -0.96058 D28 -1.08566 0.00000 0.00000 0.00010 0.00010 -1.08556 D29 -3.10706 0.00000 0.00000 0.00011 0.00011 -3.10695 D30 1.06263 0.00000 0.00000 0.00009 0.00009 1.06273 D31 1.01146 0.00001 0.00000 -0.00003 -0.00003 1.01143 D32 -1.05982 0.00000 0.00000 -0.00003 -0.00003 -1.05985 D33 -3.10928 0.00000 0.00000 -0.00007 -0.00007 -3.10934 D34 1.00641 0.00000 0.00000 0.00003 0.00003 1.00644 D35 3.09249 0.00000 0.00000 0.00003 0.00003 3.09252 D36 -1.09282 0.00000 0.00000 0.00002 0.00002 -1.09279 D37 3.13923 0.00000 0.00000 0.00003 0.00003 3.13926 D38 -1.05787 0.00000 0.00000 0.00002 0.00002 -1.05784 D39 1.04001 0.00000 0.00000 0.00002 0.00002 1.04002 D40 -1.09157 0.00000 0.00000 0.00002 0.00002 -1.09155 D41 0.99451 0.00000 0.00000 0.00002 0.00002 0.99453 D42 3.09239 0.00000 0.00000 0.00001 0.00001 3.09240 D43 1.00730 0.00000 0.00000 -0.00010 -0.00010 1.00720 D44 0.02242 0.00001 0.00000 0.00049 0.00049 0.02291 D45 0.28028 0.00000 0.00000 -0.00036 -0.00036 0.27992 D46 -1.34079 -0.00001 0.00000 -0.00008 -0.00008 -1.34087 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000391 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-1.786400D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.088 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5113 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0884 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5379 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4508 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0947 -DE/DX = 0.0 ! ! R9 R(7,9) 1.518 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4459 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0904 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5241 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0913 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0892 -DE/DX = 0.0 ! ! R16 R(12,15) 1.088 -DE/DX = 0.0 ! ! R17 R(16,17) 1.357 -DE/DX = -0.0001 ! ! R18 R(17,18) 1.1718 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1984 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3548 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 108.4433 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6566 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.3428 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.455 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.1131 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.7633 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.0545 -DE/DX = 0.0 ! ! A8 A(1,5,7) 115.9581 -DE/DX = 0.0 ! ! A9 A(1,5,16) 108.1006 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.6741 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.0942 -DE/DX = 0.0 ! ! A12 A(7,5,16) 106.435 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.856 -DE/DX = 0.0 ! ! A14 A(5,7,9) 115.8335 -DE/DX = 0.0 ! ! A15 A(5,7,19) 107.8382 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.1911 -DE/DX = 0.0 ! ! A17 A(8,7,19) 108.0145 -DE/DX = 0.0 ! ! A18 A(9,7,19) 104.7064 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.8534 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.8648 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.0024 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.046 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.4434 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.4257 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.9013 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.4298 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.3939 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.8709 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9633 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.1534 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.9598 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.6086 -DE/DX = 0.0 ! ! A33 A(17,18,20) 160.3964 -DE/DX = 0.0 ! ! A34 A(7,19,20) 111.7297 -DE/DX = 0.0 ! ! A35 A(18,20,19) 103.0849 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 171.118 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -63.6892 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 55.6633 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -68.5631 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 56.6297 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 175.9823 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 50.7641 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 175.9569 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -64.6905 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -92.2066 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 33.4235 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 150.3016 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 33.1804 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 158.8105 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -84.3114 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 147.5369 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -86.833 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 30.0451 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 139.0092 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 20.9885 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -95.7834 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 56.4123 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -59.4054 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 179.5003 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -178.1284 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 66.0538 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -55.0404 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) -62.2038 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -178.0215 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 60.8842 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 57.9526 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -60.7233 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -178.1485 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 57.6628 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) 177.1868 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -62.6139 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) 179.8647 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -60.6114 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 59.588 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -62.5426 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 56.9814 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 177.1807 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 57.7138 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) 1.2843 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) 16.0589 -DE/DX = 0.0 ! ! 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ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 2 days 17 hours 58 minutes 46.3 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 26 02:01:49 2017.