Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343695/Gau-3724.inp" -scrdir="/scratch/7343695/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 3729. 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=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-ts080.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 0.68378 2.33926 -0.17725 1 0.49857 2.42547 -1.25397 1 -0.08787 2.90077 0.3571 1 1.65285 2.79775 0.04259 6 0.70254 0.88225 0.27122 1 0.81978 0.79903 1.35863 6 -0.5135 0.0697 -0.18698 1 -0.5068 -0.02295 -1.28095 6 -1.85292 0.61872 0.31223 1 -1.95428 1.64717 -0.05269 1 -1.83136 0.67217 1.40932 6 -3.05967 -0.20703 -0.15306 1 -3.01327 -1.23256 0.22397 1 -3.99 0.24692 0.20612 1 -3.10867 -0.25134 -1.24805 8 1.93493 0.34201 -0.31763 8 2.32483 -0.81537 0.3305 1 1.50896 -1.60312 -0.02886 8 -0.44047 -1.29472 0.34499 8 0.46204 -2.05651 -0.37414 Add virtual bond connecting atoms H18 and O17 Dist= 2.25D+00. Add virtual bond connecting atoms H18 and O20 Dist= 2.25D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0959 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0937 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0944 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5246 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0969 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5326 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4688 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0979 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5312 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4663 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.096 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0986 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5345 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0936 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0957 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.097 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3826 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.1897 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.192 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6855 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3035 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.4846 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.1509 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.8303 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.2931 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.4347 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 114.1401 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 104.1171 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.9356 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 106.2516 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 110.5407 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.7425 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.9843 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 110.2037 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 111.1273 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 106.4197 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 105.0064 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.9874 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.0165 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.335 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.7786 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.347 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.1464 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.5141 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.2049 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.0721 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.1504 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.9473 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.8188 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 110.8898 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 102.6676 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 160.3376 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 110.8841 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 102.3012 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -176.1327 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -50.8685 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 69.741 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -54.926 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 70.3382 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -169.0524 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 64.1733 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -170.5625 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -49.953 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 65.9145 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -59.4524 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -177.208 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -168.0324 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 66.6007 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -51.1549 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -51.0442 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -176.4111 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 65.8334 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 160.5576 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 42.7945 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -76.4471 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 58.8046 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -56.8489 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -179.9032 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -65.8254 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 178.5211 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 55.4668 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) 179.5087 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) 63.8552 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) -59.1991 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) -77.2566 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) 41.6701 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) 159.5766 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 61.6069 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -178.2692 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -58.8468 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -177.8682 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -57.7442 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 61.6782 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -60.8224 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 59.3016 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 178.7239 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 71.5181 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) -34.1829 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) -33.2554 calculate D2E/DX2 analytically ! ! D46 D(7,19,20,18) 72.0681 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 0.683784 2.339260 -0.177245 2 1 0 0.498571 2.425466 -1.253972 3 1 0 -0.087867 2.900768 0.357102 4 1 0 1.652853 2.797746 0.042586 5 6 0 0.702541 0.882251 0.271217 6 1 0 0.819779 0.799030 1.358629 7 6 0 -0.513497 0.069702 -0.186979 8 1 0 -0.506801 -0.022952 -1.280953 9 6 0 -1.852921 0.618724 0.312231 10 1 0 -1.954283 1.647167 -0.052686 11 1 0 -1.831358 0.672165 1.409315 12 6 0 -3.059667 -0.207033 -0.153057 13 1 0 -3.013271 -1.232559 0.223969 14 1 0 -3.990000 0.246919 0.206117 15 1 0 -3.108673 -0.251344 -1.248046 16 8 0 1.934932 0.342010 -0.317628 17 8 0 2.324829 -0.815370 0.330501 18 1 0 1.508955 -1.603123 -0.028858 19 8 0 -0.440469 -1.294715 0.344992 20 8 0 0.462040 -2.056513 -0.374141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095936 0.000000 3 H 1.093738 1.779152 0.000000 4 H 1.094363 1.775393 1.771903 0.000000 5 C 1.524580 2.179293 2.169454 2.150462 0.000000 6 H 2.179383 3.094213 2.498836 2.533939 1.096875 7 C 2.566022 2.777117 2.914124 3.491131 1.532621 8 H 2.866306 2.646932 3.377406 3.791068 2.165902 9 C 3.103982 3.353628 2.885334 4.136580 2.569341 10 H 2.730184 2.839952 2.285378 3.787392 2.783653 11 H 3.409152 3.949143 3.018871 4.304157 2.785686 12 C 4.527430 4.561044 4.330160 5.592389 3.939639 13 H 5.156266 5.281902 5.065580 6.168385 4.275735 14 H 5.135087 5.198576 4.721478 6.194776 4.735803 15 H 4.715991 4.491943 4.651621 5.799553 4.256589 16 O 2.360950 2.698270 3.330799 2.497992 1.468804 17 O 3.592009 4.043364 4.430744 3.686333 2.348883 18 H 4.030547 4.330278 4.794146 4.403800 2.630101 19 O 3.839590 4.156709 4.210291 4.606700 2.459897 20 O 4.405764 4.567666 5.041007 5.015529 3.018387 6 7 8 9 10 6 H 0.000000 7 C 2.167590 0.000000 8 H 3.066409 1.097911 0.000000 9 C 2.875897 1.531239 2.182206 0.000000 10 H 3.225921 2.140630 2.528466 1.095962 0.000000 11 H 2.654655 2.155893 3.078178 1.098596 1.761586 12 C 4.283393 2.561389 2.796991 1.534472 2.161020 13 H 4.484092 2.848444 3.163911 2.186653 3.080717 14 H 4.976654 3.503142 3.796957 2.171775 2.484314 15 H 4.830194 2.822033 2.612084 2.183666 2.523063 16 O 2.064527 2.466987 2.650142 3.849821 4.110915 17 O 2.434853 3.017819 3.353034 4.417075 4.951941 18 H 2.858395 2.629384 2.850957 4.044151 4.749628 19 O 2.645648 1.466274 2.065303 2.378517 3.332334 20 O 3.359255 2.346805 2.428236 3.603754 4.433869 11 12 13 14 15 11 H 0.000000 12 C 2.173186 0.000000 13 H 2.535732 1.093620 0.000000 14 H 2.507639 1.095718 1.772900 0.000000 15 H 3.089655 1.096980 1.771641 1.771890 0.000000 16 O 4.156474 5.027380 5.220853 5.948796 5.162916 17 O 4.544281 5.440285 5.355437 6.404763 5.686201 18 H 4.289868 4.778786 4.544422 5.806580 4.963488 19 O 2.633623 2.879462 2.576397 3.872350 3.278064 20 O 3.985734 3.983952 3.621384 5.046103 4.095404 16 17 18 19 20 16 O 0.000000 17 O 1.382613 0.000000 18 H 2.012060 1.189682 0.000000 19 O 2.959808 2.806573 2.008764 0.000000 20 O 2.815230 2.346687 1.191979 1.382755 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 -0.683784 2.339260 0.177245 2 1 0 -0.498571 2.425466 1.253972 3 1 0 0.087867 2.900768 -0.357102 4 1 0 -1.652853 2.797746 -0.042586 5 6 0 -0.702541 0.882251 -0.271217 6 1 0 -0.819779 0.799030 -1.358629 7 6 0 0.513497 0.069702 0.186979 8 1 0 0.506801 -0.022952 1.280953 9 6 0 1.852921 0.618724 -0.312231 10 1 0 1.954283 1.647167 0.052686 11 1 0 1.831358 0.672165 -1.409315 12 6 0 3.059667 -0.207033 0.153057 13 1 0 3.013271 -1.232559 -0.223969 14 1 0 3.990000 0.246919 -0.206117 15 1 0 3.108673 -0.251344 1.248046 16 8 0 -1.934932 0.342010 0.317628 17 8 0 -2.324829 -0.815370 -0.330501 18 1 0 -1.508955 -1.603123 0.028858 19 8 0 0.440469 -1.294715 -0.344992 20 8 0 -0.462040 -2.056513 0.374141 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1369199 1.3014119 0.8627524 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 510.3558138780 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 = 510.3439935060 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.55D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.830097257 A.U. after 19 cycles NFock= 19 Conv=0.70D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5045 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7591, 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 0.81039693D+02 **** Warning!!: The largest beta MO coefficient is 0.79633214D+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= 1.73D-01 1.26D-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= 7.05D-03 2.25D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.57D-04 2.90D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 6.12D-06 3.77D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.04D-07 4.22D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.78D-09 4.73D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.34D-11 4.46D-07. 43 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.46D-13 3.16D-08. 19 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.55D-14 5.49D-09. 19 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.87D-14 1.37D-08. 4 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.60D-15 2.63D-09. 4 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.28D-14 7.24D-09. 4 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 6.07D-15 3.87D-09. 4 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 2.60D-14 7.86D-09. 4 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 3.04D-14 8.20D-09. 4 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 1.77D-14 7.77D-09. 4 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 9.00D-15 4.55D-09. 4 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 3.72D-14 8.30D-09. 4 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 1.81D-14 5.92D-09. 4 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 2.31D-14 5.81D-09. 4 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 1.53D-14 5.99D-09. 4 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 1.67D-14 5.12D-09. 4 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 2.72D-14 7.75D-09. 4 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 1.08D-14 4.44D-09. 3 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 8.78D-15 4.99D-09. 2 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 3.50D-15 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 541 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 -- -19.35019 -19.34994 -19.33082 -19.33073 -10.36941 Alpha occ. eigenvalues -- -10.36697 -10.31155 -10.30495 -10.28894 -1.27674 Alpha occ. eigenvalues -- -1.25031 -1.03462 -0.98262 -0.90266 -0.86158 Alpha occ. eigenvalues -- -0.79741 -0.73343 -0.69700 -0.66103 -0.62744 Alpha occ. eigenvalues -- -0.61055 -0.57673 -0.55571 -0.54467 -0.53861 Alpha occ. eigenvalues -- -0.52587 -0.49957 -0.49456 -0.49345 -0.46879 Alpha occ. eigenvalues -- -0.46195 -0.44796 -0.44009 -0.38995 -0.38615 Alpha occ. eigenvalues -- -0.37988 -0.36775 Alpha virt. eigenvalues -- 0.02520 0.03359 0.03597 0.04427 0.05263 Alpha virt. eigenvalues -- 0.05653 0.05956 0.06211 0.06483 0.07858 Alpha virt. eigenvalues -- 0.07948 0.09901 0.10393 0.10828 0.11227 Alpha virt. eigenvalues -- 0.11383 0.11558 0.12112 0.12317 0.13161 Alpha virt. eigenvalues -- 0.13498 0.13854 0.13972 0.14342 0.15076 Alpha virt. eigenvalues -- 0.15367 0.15993 0.16129 0.16352 0.17242 Alpha virt. eigenvalues -- 0.17662 0.18922 0.19488 0.20056 0.20232 Alpha virt. eigenvalues -- 0.20591 0.21146 0.21910 0.22062 0.22502 Alpha virt. eigenvalues -- 0.23062 0.23486 0.24279 0.24974 0.25519 Alpha virt. eigenvalues -- 0.26006 0.26135 0.26635 0.27043 0.27461 Alpha virt. eigenvalues -- 0.28196 0.28669 0.29307 0.30047 0.30454 Alpha virt. eigenvalues -- 0.31149 0.31492 0.31615 0.32284 0.33311 Alpha virt. eigenvalues -- 0.33794 0.34123 0.34440 0.35486 0.35818 Alpha virt. eigenvalues -- 0.36192 0.36923 0.37208 0.37504 0.37965 Alpha virt. eigenvalues -- 0.38191 0.38343 0.38538 0.38946 0.39285 Alpha virt. eigenvalues -- 0.40571 0.40682 0.41538 0.41842 0.42264 Alpha virt. eigenvalues -- 0.42549 0.43181 0.43697 0.43995 0.44745 Alpha virt. eigenvalues -- 0.44960 0.45503 0.45805 0.46328 0.46789 Alpha virt. eigenvalues -- 0.46965 0.47575 0.48455 0.49623 0.49970 Alpha virt. eigenvalues -- 0.50387 0.51022 0.51591 0.51800 0.52809 Alpha virt. eigenvalues -- 0.53247 0.53531 0.54685 0.54870 0.55156 Alpha virt. eigenvalues -- 0.55375 0.56044 0.57052 0.58185 0.58499 Alpha virt. eigenvalues -- 0.58900 0.60258 0.60530 0.60867 0.61357 Alpha virt. eigenvalues -- 0.61838 0.62144 0.62646 0.63339 0.64170 Alpha virt. eigenvalues -- 0.64808 0.65236 0.66740 0.67602 0.68755 Alpha virt. eigenvalues -- 0.70672 0.70937 0.71338 0.71824 0.72644 Alpha virt. eigenvalues -- 0.73764 0.74958 0.75366 0.76695 0.77012 Alpha virt. eigenvalues -- 0.77436 0.77870 0.78634 0.79640 0.80372 Alpha virt. eigenvalues -- 0.80572 0.81352 0.82077 0.82545 0.83397 Alpha virt. eigenvalues -- 0.84077 0.84885 0.85307 0.85731 0.85967 Alpha virt. eigenvalues -- 0.86243 0.87017 0.87491 0.87671 0.88928 Alpha virt. eigenvalues -- 0.89472 0.90009 0.90872 0.91574 0.91789 Alpha virt. eigenvalues -- 0.92759 0.93275 0.93774 0.94598 0.95633 Alpha virt. eigenvalues -- 0.95921 0.96707 0.97482 0.97712 0.98155 Alpha virt. eigenvalues -- 0.98602 0.99308 0.99855 1.00567 1.00843 Alpha virt. eigenvalues -- 1.02054 1.03367 1.03728 1.04225 1.04661 Alpha virt. eigenvalues -- 1.05241 1.05906 1.06656 1.06903 1.08146 Alpha virt. eigenvalues -- 1.08540 1.09470 1.09913 1.10221 1.11281 Alpha virt. eigenvalues -- 1.11728 1.12776 1.13433 1.13977 1.14367 Alpha virt. eigenvalues -- 1.15489 1.16740 1.16900 1.18720 1.19033 Alpha virt. eigenvalues -- 1.19693 1.20307 1.21134 1.21501 1.22006 Alpha virt. eigenvalues -- 1.23829 1.24401 1.25718 1.25888 1.26309 Alpha virt. eigenvalues -- 1.26632 1.27607 1.28181 1.28879 1.30414 Alpha virt. eigenvalues -- 1.31674 1.32267 1.33366 1.34178 1.35036 Alpha virt. eigenvalues -- 1.35218 1.36746 1.37091 1.37952 1.38678 Alpha virt. eigenvalues -- 1.39591 1.40990 1.41859 1.42439 1.43133 Alpha virt. eigenvalues -- 1.44223 1.44492 1.45046 1.46540 1.46693 Alpha virt. eigenvalues -- 1.47207 1.47928 1.48899 1.49973 1.50478 Alpha virt. eigenvalues -- 1.51505 1.52372 1.52767 1.53120 1.53847 Alpha virt. eigenvalues -- 1.55516 1.55820 1.56127 1.57077 1.58140 Alpha virt. eigenvalues -- 1.58389 1.59238 1.59505 1.60095 1.60836 Alpha virt. eigenvalues -- 1.61760 1.62296 1.62864 1.63556 1.64229 Alpha virt. eigenvalues -- 1.65086 1.66453 1.67848 1.68487 1.68903 Alpha virt. eigenvalues -- 1.69714 1.70865 1.71060 1.72346 1.73110 Alpha virt. eigenvalues -- 1.73248 1.73791 1.74893 1.74945 1.76653 Alpha virt. eigenvalues -- 1.77130 1.78117 1.78290 1.80154 1.80325 Alpha virt. eigenvalues -- 1.80998 1.81849 1.82340 1.83071 1.83932 Alpha virt. eigenvalues -- 1.84178 1.84754 1.85938 1.87626 1.88128 Alpha virt. eigenvalues -- 1.89390 1.90314 1.90902 1.91968 1.93970 Alpha virt. eigenvalues -- 1.95136 1.95248 1.97779 1.98742 1.99621 Alpha virt. eigenvalues -- 2.00454 2.01335 2.01761 2.03244 2.05165 Alpha virt. eigenvalues -- 2.06294 2.07903 2.08479 2.09989 2.11154 Alpha virt. eigenvalues -- 2.12088 2.13405 2.14204 2.14536 2.15354 Alpha virt. eigenvalues -- 2.15487 2.16812 2.18375 2.19486 2.20388 Alpha virt. eigenvalues -- 2.21392 2.21497 2.23706 2.23945 2.25357 Alpha virt. eigenvalues -- 2.26025 2.26588 2.28256 2.29819 2.30567 Alpha virt. eigenvalues -- 2.32524 2.33734 2.35571 2.36207 2.37811 Alpha virt. eigenvalues -- 2.38269 2.39531 2.41859 2.43059 2.45299 Alpha virt. eigenvalues -- 2.45907 2.47925 2.48696 2.48784 2.49864 Alpha virt. eigenvalues -- 2.51901 2.54952 2.56011 2.56413 2.59048 Alpha virt. eigenvalues -- 2.61226 2.63169 2.64441 2.67973 2.68265 Alpha virt. eigenvalues -- 2.69831 2.71987 2.72316 2.75373 2.75963 Alpha virt. eigenvalues -- 2.78321 2.79198 2.82135 2.83052 2.87458 Alpha virt. eigenvalues -- 2.88418 2.89745 2.89961 2.91680 2.93780 Alpha virt. eigenvalues -- 2.96868 2.97583 3.00281 3.01342 3.05883 Alpha virt. eigenvalues -- 3.06633 3.07746 3.09736 3.11963 3.13420 Alpha virt. eigenvalues -- 3.13984 3.16293 3.17360 3.19262 3.22463 Alpha virt. eigenvalues -- 3.24239 3.24683 3.26072 3.26392 3.27315 Alpha virt. eigenvalues -- 3.29113 3.30452 3.30677 3.31269 3.33662 Alpha virt. eigenvalues -- 3.34812 3.36715 3.38894 3.39514 3.42075 Alpha virt. eigenvalues -- 3.43151 3.44258 3.44869 3.46635 3.47557 Alpha virt. eigenvalues -- 3.48512 3.50383 3.50962 3.52228 3.53715 Alpha virt. eigenvalues -- 3.54310 3.55876 3.56754 3.58482 3.59430 Alpha virt. eigenvalues -- 3.60086 3.62224 3.62804 3.64038 3.65798 Alpha virt. eigenvalues -- 3.67336 3.68453 3.70102 3.70530 3.70819 Alpha virt. eigenvalues -- 3.72874 3.73814 3.75243 3.76149 3.77889 Alpha virt. eigenvalues -- 3.78922 3.81314 3.82677 3.83242 3.84816 Alpha virt. eigenvalues -- 3.85206 3.89233 3.89770 3.92178 3.93441 Alpha virt. eigenvalues -- 3.95424 3.95987 3.97568 3.98754 3.99832 Alpha virt. eigenvalues -- 4.00909 4.01197 4.02355 4.03985 4.05115 Alpha virt. eigenvalues -- 4.06337 4.06962 4.08470 4.09329 4.10976 Alpha virt. eigenvalues -- 4.11648 4.13344 4.13964 4.15294 4.16223 Alpha virt. eigenvalues -- 4.18514 4.19086 4.21969 4.23348 4.23941 Alpha virt. eigenvalues -- 4.28348 4.28884 4.29264 4.29892 4.32233 Alpha virt. eigenvalues -- 4.34407 4.34974 4.35923 4.39087 4.39755 Alpha virt. eigenvalues -- 4.40833 4.42135 4.44954 4.46706 4.47842 Alpha virt. eigenvalues -- 4.48564 4.52823 4.54000 4.54084 4.56747 Alpha virt. eigenvalues -- 4.56942 4.58469 4.59827 4.60418 4.62359 Alpha virt. eigenvalues -- 4.63035 4.64993 4.66017 4.66712 4.69089 Alpha virt. eigenvalues -- 4.71246 4.71528 4.74708 4.75978 4.78834 Alpha virt. eigenvalues -- 4.80615 4.82481 4.84438 4.84813 4.87589 Alpha virt. eigenvalues -- 4.88365 4.90220 4.91778 4.93834 4.94286 Alpha virt. eigenvalues -- 4.95617 4.96576 4.99291 5.00172 5.01410 Alpha virt. eigenvalues -- 5.03362 5.04296 5.04818 5.06822 5.07100 Alpha virt. eigenvalues -- 5.09066 5.09414 5.13244 5.15636 5.16388 Alpha virt. eigenvalues -- 5.17788 5.18086 5.19924 5.23336 5.24976 Alpha virt. eigenvalues -- 5.26205 5.28950 5.31312 5.33546 5.36090 Alpha virt. eigenvalues -- 5.38111 5.40126 5.42034 5.44090 5.48141 Alpha virt. eigenvalues -- 5.49329 5.49865 5.53113 5.55353 5.57035 Alpha virt. eigenvalues -- 5.58752 5.64705 5.65813 5.69537 5.70156 Alpha virt. eigenvalues -- 5.72700 5.73904 5.78802 5.80677 5.85003 Alpha virt. eigenvalues -- 5.90361 5.90739 5.91970 5.92567 5.95010 Alpha virt. eigenvalues -- 5.97770 5.99438 6.03381 6.04324 6.16575 Alpha virt. eigenvalues -- 6.17365 6.23721 6.25911 6.27429 6.28887 Alpha virt. eigenvalues -- 6.35950 6.39533 6.40673 6.43691 6.47697 Alpha virt. eigenvalues -- 6.49828 6.50999 6.52194 6.54977 6.56047 Alpha virt. eigenvalues -- 6.58045 6.60711 6.62085 6.63848 6.64398 Alpha virt. eigenvalues -- 6.67948 6.71699 6.73882 6.75854 6.83813 Alpha virt. eigenvalues -- 6.85987 6.90509 6.91669 6.94332 6.96567 Alpha virt. eigenvalues -- 7.00468 7.01264 7.02123 7.03847 7.07080 Alpha virt. eigenvalues -- 7.07511 7.08483 7.10587 7.13445 7.16678 Alpha virt. eigenvalues -- 7.28872 7.30953 7.35545 7.35961 7.42489 Alpha virt. eigenvalues -- 7.45590 7.47862 7.57592 7.77458 7.78823 Alpha virt. eigenvalues -- 7.90581 7.91783 8.05507 8.33675 8.39750 Alpha virt. eigenvalues -- 8.57292 13.95793 14.59146 14.85628 15.05715 Alpha virt. eigenvalues -- 17.14783 17.19259 17.45609 17.86696 18.76864 Beta occ. eigenvalues -- -19.34616 -19.34592 -19.32089 -19.32080 -10.36945 Beta occ. eigenvalues -- -10.36702 -10.31158 -10.30496 -10.28892 -1.26091 Beta occ. eigenvalues -- -1.23440 -1.01849 -0.96185 -0.89723 -0.85799 Beta occ. eigenvalues -- -0.79510 -0.73113 -0.69467 -0.64130 -0.62030 Beta occ. eigenvalues -- -0.59430 -0.57297 -0.54681 -0.53897 -0.51791 Beta occ. eigenvalues -- -0.50778 -0.49358 -0.49255 -0.47495 -0.46436 Beta occ. eigenvalues -- -0.45396 -0.44529 -0.43885 -0.37841 -0.37351 Beta occ. eigenvalues -- -0.33715 Beta virt. eigenvalues -- -0.10388 0.02521 0.03366 0.03587 0.04427 Beta virt. eigenvalues -- 0.05259 0.05654 0.05979 0.06210 0.06481 Beta virt. eigenvalues -- 0.07891 0.07966 0.09973 0.10649 0.10930 Beta virt. eigenvalues -- 0.11381 0.11513 0.11570 0.12188 0.12481 Beta virt. eigenvalues -- 0.13247 0.13658 0.14040 0.14113 0.14455 Beta virt. eigenvalues -- 0.15175 0.15408 0.16004 0.16237 0.16398 Beta virt. eigenvalues -- 0.17255 0.17710 0.19020 0.19551 0.20160 Beta virt. eigenvalues -- 0.20343 0.20757 0.21264 0.21908 0.22134 Beta virt. eigenvalues -- 0.22596 0.23082 0.23588 0.24320 0.24979 Beta virt. eigenvalues -- 0.25611 0.26035 0.26173 0.26670 0.27090 Beta virt. eigenvalues -- 0.27477 0.28230 0.28690 0.29349 0.30118 Beta virt. eigenvalues -- 0.30518 0.31181 0.31588 0.31687 0.32373 Beta virt. eigenvalues -- 0.33355 0.33816 0.34149 0.34517 0.35503 Beta virt. eigenvalues -- 0.35930 0.36223 0.36980 0.37253 0.37937 Beta virt. eigenvalues -- 0.37977 0.38280 0.38422 0.38678 0.39042 Beta virt. eigenvalues -- 0.39380 0.40644 0.40773 0.41685 0.41863 Beta virt. eigenvalues -- 0.42290 0.42611 0.43226 0.43721 0.44151 Beta virt. eigenvalues -- 0.44821 0.44985 0.45702 0.45875 0.46486 Beta virt. eigenvalues -- 0.46879 0.47025 0.47672 0.48513 0.49687 Beta virt. eigenvalues -- 0.50002 0.50488 0.51158 0.51637 0.52007 Beta virt. eigenvalues -- 0.52902 0.53286 0.53552 0.54729 0.54904 Beta virt. eigenvalues -- 0.55182 0.55414 0.56068 0.57097 0.58245 Beta virt. eigenvalues -- 0.58529 0.58958 0.60288 0.60646 0.60913 Beta virt. eigenvalues -- 0.61442 0.61880 0.62232 0.62753 0.63399 Beta virt. eigenvalues -- 0.64218 0.64872 0.65313 0.66796 0.67624 Beta virt. eigenvalues -- 0.68802 0.70717 0.70980 0.71387 0.71903 Beta virt. eigenvalues -- 0.72702 0.73829 0.74987 0.75418 0.76724 Beta virt. eigenvalues -- 0.77031 0.77500 0.77982 0.78665 0.79733 Beta virt. eigenvalues -- 0.80396 0.80677 0.81412 0.82162 0.82654 Beta virt. eigenvalues -- 0.83439 0.84099 0.84931 0.85361 0.85807 Beta virt. eigenvalues -- 0.86005 0.86275 0.87072 0.87566 0.87745 Beta virt. eigenvalues -- 0.88964 0.89486 0.90084 0.90935 0.91617 Beta virt. eigenvalues -- 0.91849 0.92837 0.93310 0.93881 0.94658 Beta virt. eigenvalues -- 0.95709 0.96137 0.96752 0.97522 0.97798 Beta virt. eigenvalues -- 0.98226 0.98725 0.99521 0.99994 1.00629 Beta virt. eigenvalues -- 1.00916 1.02094 1.03425 1.03793 1.04310 Beta virt. eigenvalues -- 1.04740 1.05361 1.05939 1.06768 1.07082 Beta virt. eigenvalues -- 1.08202 1.08615 1.09510 1.09959 1.10289 Beta virt. eigenvalues -- 1.11307 1.11788 1.12904 1.13472 1.14017 Beta virt. eigenvalues -- 1.14447 1.15543 1.16786 1.16923 1.18785 Beta virt. eigenvalues -- 1.19142 1.19720 1.20350 1.21155 1.21593 Beta virt. eigenvalues -- 1.22058 1.23877 1.24500 1.25816 1.25949 Beta virt. eigenvalues -- 1.26345 1.27016 1.27647 1.28226 1.28934 Beta virt. eigenvalues -- 1.30456 1.31722 1.32318 1.33388 1.34276 Beta virt. eigenvalues -- 1.35089 1.35304 1.36785 1.37158 1.38079 Beta virt. eigenvalues -- 1.38748 1.39677 1.41094 1.41989 1.42493 Beta virt. eigenvalues -- 1.43202 1.44339 1.44524 1.45135 1.46677 Beta virt. eigenvalues -- 1.46819 1.47311 1.47969 1.48995 1.50097 Beta virt. eigenvalues -- 1.50579 1.51617 1.52458 1.52803 1.53191 Beta virt. eigenvalues -- 1.53907 1.55561 1.55847 1.56177 1.57117 Beta virt. eigenvalues -- 1.58229 1.58416 1.59319 1.59533 1.60200 Beta virt. eigenvalues -- 1.60899 1.61858 1.62337 1.62906 1.63585 Beta virt. eigenvalues -- 1.64301 1.65117 1.66514 1.67909 1.68622 Beta virt. eigenvalues -- 1.68946 1.69772 1.70948 1.71123 1.72459 Beta virt. eigenvalues -- 1.73173 1.73410 1.73887 1.74982 1.75138 Beta virt. eigenvalues -- 1.76699 1.77267 1.78261 1.78378 1.80283 Beta virt. eigenvalues -- 1.80622 1.81144 1.82027 1.82423 1.83236 Beta virt. eigenvalues -- 1.84005 1.84447 1.84859 1.86047 1.87722 Beta virt. eigenvalues -- 1.88209 1.89456 1.90461 1.90960 1.92046 Beta virt. eigenvalues -- 1.94100 1.95276 1.95323 1.97873 1.98841 Beta virt. eigenvalues -- 1.99758 2.00569 2.01572 2.01928 2.03530 Beta virt. eigenvalues -- 2.05266 2.06422 2.08033 2.08605 2.10076 Beta virt. eigenvalues -- 2.11217 2.12159 2.13578 2.14383 2.14840 Beta virt. eigenvalues -- 2.15577 2.15688 2.16965 2.18622 2.19764 Beta virt. eigenvalues -- 2.20577 2.21655 2.21691 2.24033 2.24171 Beta virt. eigenvalues -- 2.25502 2.26224 2.26765 2.28485 2.30125 Beta virt. eigenvalues -- 2.30922 2.32860 2.33991 2.35696 2.36484 Beta virt. eigenvalues -- 2.38042 2.38618 2.40118 2.42137 2.43209 Beta virt. eigenvalues -- 2.45735 2.46140 2.48254 2.48937 2.49028 Beta virt. eigenvalues -- 2.50046 2.52270 2.55433 2.56253 2.57003 Beta virt. eigenvalues -- 2.59433 2.61582 2.63386 2.64764 2.68404 Beta virt. eigenvalues -- 2.68742 2.70134 2.72295 2.72575 2.75827 Beta virt. eigenvalues -- 2.76112 2.78609 2.79590 2.82439 2.83421 Beta virt. eigenvalues -- 2.87779 2.88672 2.90128 2.90304 2.92111 Beta virt. eigenvalues -- 2.94218 2.97207 2.97873 3.00639 3.01659 Beta virt. eigenvalues -- 3.06122 3.06937 3.08148 3.10111 3.12209 Beta virt. eigenvalues -- 3.13679 3.14192 3.16800 3.17899 3.19553 Beta virt. eigenvalues -- 3.22637 3.24361 3.24862 3.26201 3.26642 Beta virt. eigenvalues -- 3.27691 3.29248 3.30668 3.31068 3.31531 Beta virt. eigenvalues -- 3.34063 3.35073 3.36825 3.39026 3.39651 Beta virt. eigenvalues -- 3.42206 3.43261 3.44321 3.44938 3.46775 Beta virt. eigenvalues -- 3.47627 3.48596 3.50469 3.51080 3.52320 Beta virt. eigenvalues -- 3.53809 3.54387 3.55940 3.56826 3.58581 Beta virt. eigenvalues -- 3.59481 3.60171 3.62271 3.62853 3.64083 Beta virt. eigenvalues -- 3.65856 3.67387 3.68484 3.70126 3.70571 Beta virt. eigenvalues -- 3.70854 3.72929 3.73852 3.75294 3.76186 Beta virt. eigenvalues -- 3.77920 3.78960 3.81346 3.82717 3.83291 Beta virt. eigenvalues -- 3.84878 3.85244 3.89342 3.89830 3.92213 Beta virt. eigenvalues -- 3.93471 3.95461 3.96051 3.97631 3.98790 Beta virt. eigenvalues -- 3.99846 4.00942 4.01203 4.02334 4.04001 Beta virt. eigenvalues -- 4.05125 4.06433 4.07027 4.08499 4.09389 Beta virt. eigenvalues -- 4.10985 4.11724 4.13393 4.13991 4.15273 Beta virt. eigenvalues -- 4.16283 4.18547 4.19166 4.22045 4.23331 Beta virt. eigenvalues -- 4.24007 4.28334 4.29022 4.29248 4.29971 Beta virt. eigenvalues -- 4.32542 4.34283 4.35019 4.36083 4.39652 Beta virt. eigenvalues -- 4.40600 4.40983 4.42326 4.45168 4.46788 Beta virt. eigenvalues -- 4.48016 4.48738 4.52818 4.54035 4.54284 Beta virt. eigenvalues -- 4.56753 4.57013 4.58535 4.59915 4.60582 Beta virt. eigenvalues -- 4.62660 4.63185 4.65285 4.66289 4.66813 Beta virt. eigenvalues -- 4.69714 4.71270 4.71781 4.74810 4.76055 Beta virt. eigenvalues -- 4.79005 4.80734 4.82557 4.84522 4.84936 Beta virt. eigenvalues -- 4.87660 4.88515 4.90312 4.91935 4.93871 Beta virt. eigenvalues -- 4.94360 4.95625 4.96755 4.99361 5.00327 Beta virt. eigenvalues -- 5.01560 5.03514 5.04468 5.04951 5.07035 Beta virt. eigenvalues -- 5.07216 5.09206 5.09493 5.13330 5.15727 Beta virt. eigenvalues -- 5.16490 5.17840 5.18156 5.19977 5.23433 Beta virt. eigenvalues -- 5.25044 5.26272 5.29013 5.31388 5.33579 Beta virt. eigenvalues -- 5.36157 5.38159 5.40146 5.42078 5.44125 Beta virt. eigenvalues -- 5.48206 5.49438 5.49946 5.53170 5.55424 Beta virt. eigenvalues -- 5.57198 5.58802 5.64760 5.66343 5.69916 Beta virt. eigenvalues -- 5.71352 5.73199 5.74504 5.78906 5.81175 Beta virt. eigenvalues -- 5.85143 5.90497 5.90893 5.92142 5.92731 Beta virt. eigenvalues -- 5.95056 5.98045 5.99728 6.03484 6.04600 Beta virt. eigenvalues -- 6.17403 6.18495 6.24594 6.26477 6.28402 Beta virt. eigenvalues -- 6.29594 6.36176 6.40419 6.42311 6.44783 Beta virt. eigenvalues -- 6.48059 6.50637 6.51488 6.53601 6.55389 Beta virt. eigenvalues -- 6.56481 6.58997 6.60971 6.63251 6.64616 Beta virt. eigenvalues -- 6.64841 6.68844 6.72539 6.74944 6.77155 Beta virt. eigenvalues -- 6.85732 6.87413 6.92524 6.93352 6.95468 Beta virt. eigenvalues -- 6.98015 7.01800 7.03328 7.04311 7.05445 Beta virt. eigenvalues -- 7.08218 7.08720 7.09124 7.11789 7.14855 Beta virt. eigenvalues -- 7.18843 7.30957 7.32631 7.36683 7.37725 Beta virt. eigenvalues -- 7.44094 7.47301 7.49989 7.59616 7.78194 Beta virt. eigenvalues -- 7.79627 7.92040 7.93147 8.07718 8.34410 Beta virt. eigenvalues -- 8.40292 8.59283 13.97192 14.60431 14.86257 Beta virt. eigenvalues -- 15.06308 17.14786 17.19263 17.45619 17.86700 Beta virt. eigenvalues -- 18.76864 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.130940 0.340425 0.315493 0.542536 -0.273931 -0.163263 2 H 0.340425 0.413126 -0.032958 0.007302 0.034260 0.002587 3 H 0.315493 -0.032958 0.387056 -0.027600 0.012930 0.017936 4 H 0.542536 0.007302 -0.027600 0.459165 -0.120170 -0.056000 5 C -0.273931 0.034260 0.012930 -0.120170 6.246947 0.462139 6 H -0.163263 0.002587 0.017936 -0.056000 0.462139 0.639744 7 C 0.091958 -0.024907 0.003766 0.024233 -0.458330 -0.158114 8 H -0.024384 -0.032027 0.011762 -0.002425 -0.119871 -0.009464 9 C 0.000723 0.007387 -0.012144 0.002685 0.070655 -0.014244 10 H -0.017176 -0.003111 -0.001286 -0.001800 -0.012996 0.013684 11 H 0.015574 0.000160 -0.001131 0.003252 -0.050368 -0.039763 12 C 0.005241 0.002876 -0.000468 -0.000753 -0.035176 0.006371 13 H -0.000698 0.000033 -0.000250 -0.000006 0.006179 0.001536 14 H 0.000951 0.000120 -0.000384 0.000095 0.002460 -0.000643 15 H 0.000395 0.000619 -0.000009 -0.000103 0.004382 0.000762 16 O 0.029626 0.009671 -0.009384 0.042576 -0.092710 -0.094897 17 O -0.017267 -0.004723 0.002119 -0.005670 -0.162412 0.018999 18 H 0.007059 -0.000369 -0.000253 0.000122 -0.000125 0.001753 19 O 0.004096 0.002145 0.003329 -0.002764 0.028573 0.035799 20 O -0.005970 -0.002259 0.000691 -0.001013 0.066311 0.008299 7 8 9 10 11 12 1 C 0.091958 -0.024384 0.000723 -0.017176 0.015574 0.005241 2 H -0.024907 -0.032027 0.007387 -0.003111 0.000160 0.002876 3 H 0.003766 0.011762 -0.012144 -0.001286 -0.001131 -0.000468 4 H 0.024233 -0.002425 0.002685 -0.001800 0.003252 -0.000753 5 C -0.458330 -0.119871 0.070655 -0.012996 -0.050368 -0.035176 6 H -0.158114 -0.009464 -0.014244 0.013684 -0.039763 0.006371 7 C 5.952308 0.311175 -0.208133 -0.009710 -0.025362 0.035482 8 H 0.311175 0.657499 -0.095766 0.017774 0.005450 -0.031616 9 C -0.208133 -0.095766 5.886083 0.355190 0.496917 -0.004802 10 H -0.009710 0.017774 0.355190 0.416213 -0.045006 -0.020089 11 H -0.025362 0.005450 0.496917 -0.045006 0.502391 -0.044965 12 C 0.035482 -0.031616 -0.004802 -0.020089 -0.044965 5.914098 13 H -0.010465 -0.002807 0.005983 0.002452 -0.010998 0.368509 14 H -0.009101 -0.003839 -0.034545 -0.005529 0.000229 0.432692 15 H -0.004023 -0.018906 0.018599 -0.001824 -0.002019 0.383465 16 O 0.034863 0.027998 -0.004238 0.005600 0.001139 -0.000622 17 O 0.110141 0.005495 -0.017066 -0.001133 -0.001289 0.002853 18 H -0.006653 -0.003217 0.002604 0.000416 -0.000876 0.000684 19 O -0.080686 -0.081775 0.034013 -0.008228 -0.001867 0.012561 20 O -0.162850 0.040124 -0.008121 -0.001032 -0.002925 -0.003652 13 14 15 16 17 18 1 C -0.000698 0.000951 0.000395 0.029626 -0.017267 0.007059 2 H 0.000033 0.000120 0.000619 0.009671 -0.004723 -0.000369 3 H -0.000250 -0.000384 -0.000009 -0.009384 0.002119 -0.000253 4 H -0.000006 0.000095 -0.000103 0.042576 -0.005670 0.000122 5 C 0.006179 0.002460 0.004382 -0.092710 -0.162412 -0.000125 6 H 0.001536 -0.000643 0.000762 -0.094897 0.018999 0.001753 7 C -0.010465 -0.009101 -0.004023 0.034863 0.110141 -0.006653 8 H -0.002807 -0.003839 -0.018906 0.027998 0.005495 -0.003217 9 C 0.005983 -0.034545 0.018599 -0.004238 -0.017066 0.002604 10 H 0.002452 -0.005529 -0.001824 0.005600 -0.001133 0.000416 11 H -0.010998 0.000229 -0.002019 0.001139 -0.001289 -0.000876 12 C 0.368509 0.432692 0.383465 -0.000622 0.002853 0.000684 13 H 0.334558 -0.003273 0.006944 -0.000178 0.000294 0.000348 14 H -0.003273 0.366254 0.002194 -0.000332 0.000088 0.000120 15 H 0.006944 0.002194 0.357619 -0.000339 0.000094 -0.000226 16 O -0.000178 -0.000332 -0.000339 8.614587 -0.235079 0.012322 17 O 0.000294 0.000088 0.000094 -0.235079 8.836031 0.063220 18 H 0.000348 0.000120 -0.000226 0.012322 0.063220 0.513917 19 O -0.013431 0.005470 0.000379 0.009247 0.015092 0.013157 20 O 0.001153 -0.000701 -0.001894 0.013310 -0.204159 0.057781 19 20 1 C 0.004096 -0.005970 2 H 0.002145 -0.002259 3 H 0.003329 0.000691 4 H -0.002764 -0.001013 5 C 0.028573 0.066311 6 H 0.035799 0.008299 7 C -0.080686 -0.162850 8 H -0.081775 0.040124 9 C 0.034013 -0.008121 10 H -0.008228 -0.001032 11 H -0.001867 -0.002925 12 C 0.012561 -0.003652 13 H -0.013431 0.001153 14 H 0.005470 -0.000701 15 H 0.000379 -0.001894 16 O 0.009247 0.013310 17 O 0.015092 -0.204159 18 H 0.013157 0.057781 19 O 8.659440 -0.229979 20 O -0.229979 8.857707 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.011053 -0.001208 0.003091 -0.003427 0.021553 0.003561 2 H -0.001208 0.000714 0.001241 -0.001235 -0.010004 0.001926 3 H 0.003091 0.001241 -0.003772 0.002366 0.001748 -0.001906 4 H -0.003427 -0.001235 0.002366 -0.001583 0.000344 0.002913 5 C 0.021553 -0.010004 0.001748 0.000344 0.103878 -0.041135 6 H 0.003561 0.001926 -0.001906 0.002913 -0.041135 0.007542 7 C -0.011105 0.008586 -0.003544 0.001105 -0.081738 0.024855 8 H 0.000950 -0.001739 0.000350 -0.000099 0.029897 -0.004780 9 C -0.002551 -0.000103 0.001552 -0.000320 0.002522 0.001799 10 H 0.000046 0.000217 -0.000837 0.000308 -0.008898 0.000881 11 H -0.000629 -0.000347 0.000638 -0.000238 0.012283 -0.000634 12 C -0.000186 0.000518 -0.000404 0.000041 -0.014506 0.001677 13 H 0.000049 0.000025 -0.000020 -0.000002 -0.001115 0.000026 14 H -0.000068 -0.000060 0.000084 0.000023 0.002954 0.000029 15 H 0.000047 0.000044 -0.000020 0.000005 -0.001504 0.000059 16 O -0.003031 0.001352 -0.000124 -0.000945 -0.025590 0.010396 17 O 0.004047 0.000586 -0.000247 0.000846 -0.010713 -0.002684 18 H -0.002704 -0.000126 -0.000038 -0.000149 0.001454 0.000018 19 O 0.001224 -0.000246 0.000013 0.000122 -0.009237 0.004565 20 O 0.001421 -0.000365 0.000107 0.000178 0.025686 -0.007227 7 8 9 10 11 12 1 C -0.011105 0.000950 -0.002551 0.000046 -0.000629 -0.000186 2 H 0.008586 -0.001739 -0.000103 0.000217 -0.000347 0.000518 3 H -0.003544 0.000350 0.001552 -0.000837 0.000638 -0.000404 4 H 0.001105 -0.000099 -0.000320 0.000308 -0.000238 0.000041 5 C -0.081738 0.029897 0.002522 -0.008898 0.012283 -0.014506 6 H 0.024855 -0.004780 0.001799 0.000881 -0.000634 0.001677 7 C 0.086083 -0.040768 -0.000448 0.008418 -0.009588 0.021511 8 H -0.040768 0.012386 0.005905 -0.002481 0.002318 -0.004335 9 C -0.000448 0.005905 -0.011264 0.000204 -0.001334 -0.003285 10 H 0.008418 -0.002481 0.000204 -0.000915 0.000870 0.004126 11 H -0.009588 0.002318 -0.001334 0.000870 -0.001744 -0.003879 12 C 0.021511 -0.004335 -0.003285 0.004126 -0.003879 0.007828 13 H 0.001377 -0.000331 -0.000328 0.000130 -0.000290 0.001904 14 H -0.003862 0.000901 0.000831 -0.001561 0.001762 -0.006458 15 H 0.001321 0.000159 -0.000023 0.000191 -0.000057 0.000589 16 O -0.003751 0.006670 0.000809 0.000035 -0.000326 -0.000443 17 O 0.024242 -0.009328 0.000573 0.000486 -0.000243 0.002064 18 H 0.003134 0.000577 -0.002599 -0.000155 -0.000133 0.000467 19 O -0.011718 0.006633 0.004081 -0.000942 0.000751 -0.009321 20 O -0.017317 0.000040 0.004831 -0.000001 0.000759 0.001091 13 14 15 16 17 18 1 C 0.000049 -0.000068 0.000047 -0.003031 0.004047 -0.002704 2 H 0.000025 -0.000060 0.000044 0.001352 0.000586 -0.000126 3 H -0.000020 0.000084 -0.000020 -0.000124 -0.000247 -0.000038 4 H -0.000002 0.000023 0.000005 -0.000945 0.000846 -0.000149 5 C -0.001115 0.002954 -0.001504 -0.025590 -0.010713 0.001454 6 H 0.000026 0.000029 0.000059 0.010396 -0.002684 0.000018 7 C 0.001377 -0.003862 0.001321 -0.003751 0.024242 0.003134 8 H -0.000331 0.000901 0.000159 0.006670 -0.009328 0.000577 9 C -0.000328 0.000831 -0.000023 0.000809 0.000573 -0.002599 10 H 0.000130 -0.001561 0.000191 0.000035 0.000486 -0.000155 11 H -0.000290 0.001762 -0.000057 -0.000326 -0.000243 -0.000133 12 C 0.001904 -0.006458 0.000589 -0.000443 0.002064 0.000467 13 H 0.000672 -0.001199 0.000119 -0.000025 0.000041 0.000077 14 H -0.001199 0.006727 -0.000894 0.000029 0.000003 -0.000040 15 H 0.000119 -0.000894 -0.000253 -0.000039 0.000201 -0.000027 16 O -0.000025 0.000029 -0.000039 0.205429 -0.055718 -0.008083 17 O 0.000041 0.000003 0.000201 -0.055718 0.479425 0.038147 18 H 0.000077 -0.000040 -0.000027 -0.008083 0.038147 -0.142539 19 O -0.000800 0.001916 -0.000097 0.002103 0.010618 -0.006784 20 O 0.000163 -0.000083 0.000194 0.011310 -0.081862 0.035318 19 20 1 C 0.001224 0.001421 2 H -0.000246 -0.000365 3 H 0.000013 0.000107 4 H 0.000122 0.000178 5 C -0.009237 0.025686 6 H 0.004565 -0.007227 7 C -0.011718 -0.017317 8 H 0.006633 0.000040 9 C 0.004081 0.004831 10 H -0.000942 -0.000001 11 H 0.000751 0.000759 12 C -0.009321 0.001091 13 H -0.000800 0.000163 14 H 0.001916 -0.000083 15 H -0.000097 0.000194 16 O 0.002103 0.011310 17 O 0.010618 -0.081862 18 H -0.006784 0.035318 19 O 0.203273 -0.055604 20 O -0.055604 0.483209 Mulliken charges and spin densities: 1 2 1 C -0.982329 0.000026 2 H 0.279643 -0.000223 3 H 0.330785 0.000277 4 H 0.136338 0.000255 5 C 0.391253 -0.002120 6 H 0.326779 0.001881 7 C 0.594409 -0.003208 8 H 0.348819 0.002926 9 C -0.481777 0.000852 10 H 0.317592 0.000122 11 H 0.201456 -0.000061 12 C -1.022691 -0.001000 13 H 0.314118 0.000473 14 H 0.247673 0.001034 15 H 0.253893 0.000016 16 O -0.363161 0.140055 17 O -0.405626 0.400484 18 H 0.338216 -0.084184 19 O -0.404571 0.140547 20 O -0.420820 0.401848 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.235563 0.000335 5 C 0.718031 -0.000239 7 C 0.943228 -0.000282 9 C 0.037271 0.000913 12 C -0.207006 0.000523 16 O -0.363161 0.140055 17 O -0.067410 0.316300 19 O -0.404571 0.140547 20 O -0.420820 0.401848 APT charges: 1 1 C -2.366917 2 H 0.558513 3 H 0.685573 4 H 0.705728 5 C 0.262823 6 H 0.697758 7 C -0.158044 8 H 0.627414 9 C -0.884363 10 H 0.626020 11 H 0.515378 12 C -2.389381 13 H 0.463683 14 H 1.024272 15 H 0.544737 16 O -0.196526 17 O -0.536043 18 H 0.565464 19 O -0.210119 20 O -0.535971 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.417103 5 C 0.960580 7 C 0.469370 9 C 0.257036 12 C -0.356689 16 O -0.196526 17 O 0.029421 19 O -0.210119 20 O -0.535971 Electronic spatial extent (au): = 1362.1967 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5234 Y= 3.4143 Z= -0.1401 Tot= 4.2479 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.1343 YY= -55.4934 ZZ= -54.3939 XY= -0.2610 XZ= 0.7467 YZ= -0.6282 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1271 YY= 0.5138 ZZ= 1.6133 XY= -0.2610 XZ= 0.7467 YZ= -0.6282 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.3469 YYY= 0.6800 ZZZ= 0.3135 XYY= -8.6923 XXY= -1.5783 XXZ= -1.8862 XZZ= -3.3846 YZZ= -2.0426 YYZ= -0.7803 XYZ= 0.6114 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1035.7892 YYYY= -611.6080 ZZZZ= -110.6346 XXXY= 2.6063 XXXZ= -4.5397 YYYX= 4.2959 YYYZ= 1.8443 ZZZX= 1.3845 ZZZY= 0.1292 XXYY= -258.7077 XXZZ= -188.3689 YYZZ= -121.1690 XXYZ= -4.3728 YYXZ= -0.2185 ZZXY= 1.4709 N-N= 5.103439935060D+02 E-N=-2.186966741778D+03 KE= 4.946388905724D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 112.174 -7.629 105.623 0.216 -0.820 83.757 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00162 -1.81739 -0.64849 -0.60622 2 H(1) -0.00003 -0.11942 -0.04261 -0.03983 3 H(1) -0.00003 -0.14060 -0.05017 -0.04690 4 H(1) 0.00037 1.65595 0.59088 0.55237 5 C(13) 0.00295 3.31578 1.18315 1.10603 6 H(1) 0.00162 7.24861 2.58649 2.41788 7 C(13) 0.00227 2.55687 0.91236 0.85288 8 H(1) 0.00158 7.06986 2.52270 2.35825 9 C(13) -0.00147 -1.65193 -0.58945 -0.55102 10 H(1) -0.00010 -0.43318 -0.15457 -0.14449 11 H(1) -0.00003 -0.14583 -0.05204 -0.04865 12 C(13) 0.00101 1.13502 0.40500 0.37860 13 H(1) 0.00013 0.57153 0.20394 0.19064 14 H(1) 0.00021 0.91637 0.32698 0.30567 15 H(1) -0.00002 -0.09009 -0.03215 -0.03005 16 O(17) 0.02185 -13.24575 -4.72641 -4.41831 17 O(17) -0.01771 10.73614 3.83092 3.58119 18 H(1) -0.03037 -135.75338 -48.44018 -45.28245 19 O(17) 0.02174 -13.18045 -4.70311 -4.39652 20 O(17) -0.01724 10.45328 3.72999 3.48684 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000755 0.003217 -0.003972 2 Atom -0.001140 0.002927 -0.001787 3 Atom -0.000671 0.002394 -0.001723 4 Atom -0.002534 0.005659 -0.003124 5 Atom 0.000426 0.007111 -0.007536 6 Atom -0.000848 0.001352 -0.000505 7 Atom 0.005358 0.002616 -0.007974 8 Atom -0.000829 0.002174 -0.001346 9 Atom 0.001339 0.002138 -0.003477 10 Atom 0.000712 0.001072 -0.001784 11 Atom 0.001120 0.000527 -0.001646 12 Atom 0.004083 -0.001712 -0.002372 13 Atom 0.005563 -0.002499 -0.003064 14 Atom 0.001703 -0.000680 -0.001024 15 Atom 0.002384 -0.001226 -0.001158 16 Atom -0.027067 -0.009271 0.036338 17 Atom 0.169267 -0.163932 -0.005335 18 Atom 0.100398 -0.008100 -0.092298 19 Atom 0.286634 -0.280590 -0.006044 20 Atom 0.584051 -0.512410 -0.071641 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001627 0.000068 -0.000355 2 Atom 0.001903 0.000999 0.002108 3 Atom 0.001721 -0.000178 -0.000560 4 Atom 0.000825 0.000178 -0.000263 5 Atom 0.001456 -0.002968 -0.003116 6 Atom 0.003151 -0.004228 -0.006669 7 Atom 0.003821 0.001150 0.003466 8 Atom 0.003456 0.004514 0.006224 9 Atom 0.002734 0.000202 -0.000327 10 Atom 0.002299 0.000115 0.000059 11 Atom 0.002788 -0.001921 -0.002026 12 Atom 0.002946 0.001200 0.000536 13 Atom 0.000641 -0.000632 -0.000093 14 Atom 0.001102 -0.000213 -0.000102 15 Atom 0.001552 0.001492 0.000562 16 Atom -0.361179 0.366349 -0.441107 17 Atom -0.886063 0.973069 -0.800747 18 Atom -0.131253 0.055903 -0.037821 19 Atom -0.251342 0.540589 -0.160331 20 Atom -0.756839 1.096584 -0.563840 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0040 -0.536 -0.191 -0.179 -0.0337 0.0567 0.9978 1 C(13) Bbb 0.0000 -0.006 -0.002 -0.002 0.8958 -0.4411 0.0553 Bcc 0.0040 0.542 0.193 0.181 0.4433 0.8957 -0.0359 Baa -0.0027 -1.425 -0.509 -0.475 -0.2947 -0.2474 0.9230 2 H(1) Bbb -0.0019 -0.995 -0.355 -0.332 0.8882 -0.4272 0.1691 Bcc 0.0045 2.420 0.864 0.807 0.3525 0.8697 0.3456 Baa -0.0018 -0.962 -0.343 -0.321 -0.1167 0.1781 0.9771 3 H(1) Bbb -0.0014 -0.764 -0.272 -0.255 0.9069 -0.3820 0.1779 Bcc 0.0032 1.726 0.616 0.576 0.4049 0.9069 -0.1169 Baa -0.0032 -1.708 -0.610 -0.570 -0.3238 0.0581 0.9443 4 H(1) Bbb -0.0025 -1.358 -0.485 -0.453 0.9410 -0.0841 0.3279 Bcc 0.0057 3.067 1.094 1.023 0.0985 0.9948 -0.0275 Baa -0.0089 -1.198 -0.427 -0.399 0.2761 0.1591 0.9479 5 C(13) Bbb 0.0006 0.085 0.030 0.028 0.9249 -0.3122 -0.2170 Bcc 0.0083 1.113 0.397 0.371 0.2614 0.9366 -0.2334 Baa -0.0066 -3.540 -1.263 -1.181 0.2771 0.5490 0.7885 6 H(1) Bbb -0.0031 -1.632 -0.582 -0.544 0.8534 -0.5178 0.0606 Bcc 0.0097 5.172 1.846 1.725 0.4416 0.6561 -0.6120 Baa -0.0090 -1.209 -0.431 -0.403 -0.0008 -0.2855 0.9584 7 C(13) Bbb 0.0004 0.057 0.020 0.019 -0.6288 0.7454 0.2215 Bcc 0.0086 1.152 0.411 0.384 0.7776 0.6024 0.1801 Baa -0.0067 -3.566 -1.273 -1.190 -0.3796 -0.4281 0.8201 8 H(1) Bbb -0.0031 -1.640 -0.585 -0.547 0.8002 -0.5968 0.0589 Bcc 0.0098 5.206 1.858 1.737 0.4642 0.6786 0.5692 Baa -0.0035 -0.474 -0.169 -0.158 -0.1002 0.1053 0.9894 9 C(13) Bbb -0.0010 -0.130 -0.046 -0.043 0.7505 -0.6448 0.1446 Bcc 0.0045 0.604 0.216 0.202 0.6532 0.7570 -0.0144 Baa -0.0018 -0.956 -0.341 -0.319 -0.1019 0.0612 0.9929 10 H(1) Bbb -0.0014 -0.752 -0.268 -0.251 0.7270 -0.6767 0.1164 Bcc 0.0032 1.708 0.609 0.570 0.6790 0.7337 0.0244 Baa -0.0029 -1.542 -0.550 -0.514 0.1383 0.4193 0.8973 11 H(1) Bbb -0.0019 -1.033 -0.368 -0.344 0.7254 -0.6597 0.1964 Bcc 0.0048 2.574 0.919 0.859 0.6743 0.6237 -0.3954 Baa -0.0029 -0.396 -0.141 -0.132 -0.3731 0.9242 -0.0820 12 C(13) Bbb -0.0026 -0.347 -0.124 -0.116 -0.1827 0.0135 0.9831 Bcc 0.0055 0.743 0.265 0.248 0.9096 0.3818 0.1639 Baa -0.0031 -1.661 -0.593 -0.554 0.0665 0.0806 0.9945 13 H(1) Bbb -0.0025 -1.359 -0.485 -0.453 -0.0844 0.9936 -0.0749 Bcc 0.0057 3.020 1.078 1.007 0.9942 0.0790 -0.0729 Baa -0.0011 -0.595 -0.212 -0.198 -0.3390 0.9120 0.2308 14 H(1) Bbb -0.0010 -0.553 -0.197 -0.185 0.1515 -0.1893 0.9702 Bcc 0.0022 1.148 0.410 0.383 0.9285 0.3639 -0.0740 Baa -0.0018 -0.962 -0.343 -0.321 -0.3234 0.9434 -0.0737 15 H(1) Bbb -0.0017 -0.908 -0.324 -0.303 -0.3295 -0.0393 0.9434 Bcc 0.0035 1.870 0.667 0.624 0.8870 0.3294 0.3235 Baa -0.4291 31.047 11.078 10.356 0.0931 0.7582 0.6453 16 O(17) Bbb -0.3531 25.552 9.118 8.523 0.8388 0.2895 -0.4611 Bcc 0.7822 -56.599 -20.196 -18.879 0.5364 -0.5842 0.6090 Baa -0.9005 65.161 23.251 21.735 0.7555 0.5820 -0.3007 17 O(17) Bbb -0.8887 64.304 22.945 21.449 -0.1776 0.6238 0.7611 Bcc 1.7892 -129.465 -46.196 -43.185 0.6305 -0.5217 0.5747 Baa -0.1077 -57.466 -20.505 -19.169 -0.1682 0.1484 0.9745 18 H(1) Bbb -0.0959 -51.148 -18.251 -17.061 0.5614 0.8270 -0.0291 Bcc 0.2036 108.614 38.756 36.230 0.8103 -0.5422 0.2224 Baa -0.4290 31.039 11.075 10.353 -0.6400 -0.3390 0.6895 19 O(17) Bbb -0.3544 25.641 9.149 8.553 -0.0114 0.9015 0.4327 Bcc 0.7833 -56.680 -20.225 -18.906 0.7683 -0.2690 0.5808 Baa -0.8996 65.096 23.228 21.714 0.2976 0.9251 0.2358 20 O(17) Bbb -0.8883 64.279 22.937 21.441 -0.6008 -0.0105 0.7994 Bcc 1.7880 -129.375 -46.164 -43.155 0.7420 -0.3796 0.5526 --------------------------------------------------------------------------------- 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 -0.000340441 -0.000899562 0.000377995 2 1 0.000337337 -0.001075029 0.003705042 3 1 0.002406066 -0.002486970 -0.001692694 4 1 -0.003473644 -0.002069060 -0.000588161 5 6 0.005464029 -0.002024282 -0.002939440 6 1 -0.001146794 0.000234460 -0.002970339 7 6 -0.000224555 -0.006115858 0.002555475 8 1 0.000138581 0.000897342 0.002844100 9 6 0.000806981 -0.000260225 -0.000537504 10 1 0.000658135 -0.003604498 0.001047088 11 1 0.000340810 -0.000434608 -0.003868795 12 6 0.000706685 0.000639725 0.000008444 13 1 0.000279001 0.003696235 -0.001189502 14 1 0.003767100 -0.001583656 -0.001262005 15 1 0.000692453 0.000351734 0.004009075 16 8 -0.003494413 -0.011261493 0.010702176 17 8 -0.011240238 0.010862931 -0.009797013 18 1 -0.001127933 0.001715745 0.000071123 19 8 0.011148981 -0.000617426 -0.011160785 20 8 -0.005698141 0.014034495 0.010685721 ------------------------------------------------------------------- Cartesian Forces: Max 0.014034495 RMS 0.004875274 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018390065 RMS 0.003699310 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 --- -0.19907 0.00166 0.00188 0.00198 0.00275 Eigenvalues --- 0.00522 0.01479 0.02521 0.03138 0.03439 Eigenvalues --- 0.03791 0.04068 0.04388 0.04500 0.04512 Eigenvalues --- 0.04562 0.04648 0.04930 0.06512 0.07184 Eigenvalues --- 0.07321 0.07993 0.10604 0.12092 0.12167 Eigenvalues --- 0.12797 0.13266 0.13805 0.14170 0.15516 Eigenvalues --- 0.15993 0.16150 0.20107 0.20888 0.21315 Eigenvalues --- 0.23071 0.23581 0.24015 0.25626 0.27061 Eigenvalues --- 0.28418 0.30250 0.30676 0.32395 0.32677 Eigenvalues --- 0.32763 0.32997 0.33093 0.33127 0.33318 Eigenvalues --- 0.33645 0.33893 0.34008 0.36751 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R7 1 0.64504 -0.64482 0.26074 -0.25978 -0.07734 R10 D21 D31 A8 A14 1 0.07673 -0.04961 0.04863 -0.04442 0.04398 RFO step: Lambda0=3.035571100D-10 Lambda=-4.20850699D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02283831 RMS(Int)= 0.00006928 Iteration 2 RMS(Cart)= 0.00010290 RMS(Int)= 0.00002866 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07102 -0.00378 0.00000 -0.01062 -0.01062 2.06039 R2 2.06687 -0.00380 0.00000 -0.01174 -0.01174 2.05512 R3 2.06805 -0.00406 0.00000 -0.01163 -0.01163 2.05642 R4 2.88104 -0.00676 0.00000 -0.01963 -0.01963 2.86140 R5 2.07279 -0.00308 0.00000 -0.00718 -0.00718 2.06561 R6 2.89623 -0.00763 0.00000 -0.01702 -0.01706 2.87917 R7 2.77564 -0.01089 0.00000 -0.03853 -0.03855 2.73708 R8 2.07475 -0.00291 0.00000 -0.00665 -0.00665 2.06810 R9 2.89362 -0.00735 0.00000 -0.02164 -0.02164 2.87198 R10 2.77086 -0.01079 0.00000 -0.03764 -0.03766 2.73319 R11 2.07107 -0.00379 0.00000 -0.01183 -0.01183 2.05924 R12 2.07605 -0.00388 0.00000 -0.01090 -0.01090 2.06515 R13 2.89973 -0.00643 0.00000 -0.02042 -0.02042 2.87931 R14 2.06664 -0.00387 0.00000 -0.01088 -0.01088 2.05577 R15 2.07061 -0.00427 0.00000 -0.01253 -0.01253 2.05808 R16 2.07299 -0.00405 0.00000 -0.01161 -0.01161 2.06138 R17 2.61276 -0.01825 0.00000 -0.05065 -0.05064 2.56212 R18 2.24817 -0.00713 0.00000 -0.02989 -0.02985 2.21833 R19 2.25251 -0.00711 0.00000 -0.02977 -0.02973 2.22279 R20 2.61303 -0.01839 0.00000 -0.05099 -0.05098 2.56205 A1 1.89692 0.00063 0.00000 0.00140 0.00139 1.89831 A2 1.89025 0.00072 0.00000 0.00357 0.00357 1.89383 A3 1.94577 -0.00094 0.00000 -0.00597 -0.00598 1.93980 A4 1.88759 0.00055 0.00000 0.00199 0.00199 1.88958 A5 1.93435 -0.00062 0.00000 -0.00172 -0.00173 1.93263 A6 1.90752 -0.00026 0.00000 0.00108 0.00108 1.90861 A7 1.94490 0.00045 0.00000 -0.00029 -0.00042 1.94448 A8 1.99212 -0.00165 0.00000 -0.00940 -0.00939 1.98273 A9 1.81719 0.00096 0.00000 0.01095 0.01097 1.82816 A10 1.91874 0.00038 0.00000 -0.00633 -0.00637 1.91237 A11 1.85444 0.00024 0.00000 0.00802 0.00802 1.86246 A12 1.92930 -0.00023 0.00000 -0.00075 -0.00078 1.92852 A13 1.91537 0.00039 0.00000 -0.00620 -0.00624 1.90913 A14 1.98940 -0.00159 0.00000 -0.00676 -0.00676 1.98265 A15 1.92342 0.00003 0.00000 0.00090 0.00086 1.92428 A16 1.93954 0.00038 0.00000 -0.00238 -0.00248 1.93706 A17 1.85737 0.00021 0.00000 0.00718 0.00720 1.86457 A18 1.83271 0.00069 0.00000 0.00897 0.00900 1.84171 A19 1.88474 0.00021 0.00000 0.00096 0.00096 1.88570 A20 1.90270 0.00013 0.00000 -0.00200 -0.00200 1.90070 A21 1.97807 -0.00134 0.00000 -0.00560 -0.00560 1.97246 A22 1.86364 -0.00007 0.00000 0.00175 0.00175 1.86538 A23 1.90846 0.00049 0.00000 0.00153 0.00153 1.90999 A24 1.92242 0.00065 0.00000 0.00372 0.00371 1.92613 A25 1.94629 -0.00050 0.00000 -0.00225 -0.00225 1.94403 A26 1.92344 -0.00012 0.00000 0.00334 0.00334 1.92678 A27 1.93857 -0.00062 0.00000 -0.00418 -0.00418 1.93439 A28 1.88758 0.00039 0.00000 0.00096 0.00096 1.88854 A29 1.88404 0.00047 0.00000 0.00026 0.00025 1.88428 A30 1.88179 0.00045 0.00000 0.00207 0.00208 1.88387 A31 1.93539 -0.00179 0.00000 -0.00026 -0.00027 1.93512 A32 1.79189 0.00032 0.00000 0.00984 0.00988 1.80176 A33 2.79842 0.00014 0.00000 -0.01431 -0.01426 2.78416 A34 1.93529 -0.00188 0.00000 -0.00039 -0.00040 1.93489 A35 1.78549 0.00027 0.00000 0.00895 0.00899 1.79448 D1 -3.07410 0.00062 0.00000 0.02013 0.02013 -3.05397 D2 -0.88782 0.00018 0.00000 0.00381 0.00383 -0.88399 D3 1.21721 -0.00038 0.00000 0.00497 0.00492 1.22213 D4 -0.95864 0.00034 0.00000 0.01665 0.01666 -0.94198 D5 1.22763 -0.00009 0.00000 0.00033 0.00036 1.22800 D6 -2.95052 -0.00065 0.00000 0.00149 0.00145 -2.94907 D7 1.12004 0.00048 0.00000 0.01872 0.01873 1.13877 D8 -2.97688 0.00004 0.00000 0.00240 0.00244 -2.97444 D9 -0.87184 -0.00052 0.00000 0.00356 0.00353 -0.86832 D10 1.15042 -0.00002 0.00000 -0.00768 -0.00767 1.14276 D11 -1.03764 0.00036 0.00000 0.00556 0.00553 -1.03211 D12 -3.09286 0.00049 0.00000 -0.00209 -0.00212 -3.09498 D13 -2.93272 -0.00039 0.00000 -0.02054 -0.02048 -2.95320 D14 1.16240 -0.00001 0.00000 -0.00730 -0.00728 1.15512 D15 -0.89282 0.00012 0.00000 -0.01494 -0.01493 -0.90775 D16 -0.89089 -0.00001 0.00000 -0.01500 -0.01499 -0.90588 D17 -3.07895 0.00037 0.00000 -0.00176 -0.00179 -3.08075 D18 1.14901 0.00050 0.00000 -0.00941 -0.00944 1.13957 D19 2.80226 0.00090 0.00000 0.01199 0.01203 2.81429 D20 0.74690 -0.00015 0.00000 0.00376 0.00374 0.75064 D21 -1.33425 -0.00062 0.00000 0.00700 0.00705 -1.32721 D22 1.02633 0.00003 0.00000 -0.00306 -0.00304 1.02330 D23 -0.99220 -0.00007 0.00000 -0.00460 -0.00457 -0.99677 D24 -3.13990 -0.00007 0.00000 -0.00405 -0.00402 3.13926 D25 -1.14887 0.00043 0.00000 0.01243 0.01242 -1.13645 D26 3.11578 0.00034 0.00000 0.01089 0.01089 3.12667 D27 0.96808 0.00033 0.00000 0.01144 0.01144 0.97951 D28 3.13302 -0.00038 0.00000 0.00022 0.00019 3.13321 D29 1.11448 -0.00047 0.00000 -0.00131 -0.00134 1.11314 D30 -1.03322 -0.00048 0.00000 -0.00076 -0.00080 -1.03401 D31 -1.34838 -0.00074 0.00000 0.00569 0.00573 -1.34265 D32 0.72728 -0.00013 0.00000 0.00296 0.00295 0.73023 D33 2.78514 0.00073 0.00000 0.00781 0.00784 2.79298 D34 1.07524 -0.00008 0.00000 -0.00232 -0.00232 1.07292 D35 -3.11138 0.00000 0.00000 -0.00036 -0.00036 -3.11174 D36 -1.02707 0.00008 0.00000 0.00173 0.00172 -1.02535 D37 -3.10439 -0.00036 0.00000 -0.00372 -0.00372 -3.10811 D38 -1.00783 -0.00028 0.00000 -0.00175 -0.00176 -1.00958 D39 1.07649 -0.00020 0.00000 0.00033 0.00032 1.07681 D40 -1.06155 0.00022 0.00000 0.00148 0.00149 -1.06006 D41 1.03501 0.00030 0.00000 0.00345 0.00345 1.03846 D42 3.11932 0.00038 0.00000 0.00553 0.00553 3.12485 D43 1.24823 0.00025 0.00000 0.00545 0.00544 1.25366 D44 -0.59660 -0.00173 0.00000 -0.00570 -0.00575 -0.60236 D45 -0.58042 -0.00173 0.00000 -0.00251 -0.00257 -0.58299 D46 1.25783 0.00014 0.00000 0.00423 0.00421 1.26204 Item Value Threshold Converged? Maximum Force 0.018390 0.000450 NO RMS Force 0.003699 0.000300 NO Maximum Displacement 0.068984 0.001800 NO RMS Displacement 0.022833 0.001200 NO Predicted change in Energy=-2.139498D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665890 2.318441 -0.178186 2 1 0 0.472353 2.393560 -1.248553 3 1 0 -0.104288 2.869837 0.356133 4 1 0 1.626787 2.783677 0.032602 5 6 0 0.699089 0.872690 0.270670 6 1 0 0.804622 0.794091 1.355797 7 6 0 -0.509846 0.064764 -0.184371 8 1 0 -0.503495 -0.015013 -1.275833 9 6 0 -1.834478 0.619386 0.313124 10 1 0 -1.929337 1.642694 -0.049221 11 1 0 -1.809476 0.670258 1.404482 12 6 0 -3.034261 -0.196449 -0.152163 13 1 0 -2.988596 -1.217275 0.221035 14 1 0 -3.960206 0.254283 0.202206 15 1 0 -3.076225 -0.238055 -1.241396 16 8 0 1.914308 0.335461 -0.305955 17 8 0 2.288324 -0.802567 0.329056 18 1 0 1.489802 -1.584967 -0.029030 19 8 0 -0.435286 -1.283232 0.334529 20 8 0 0.453797 -2.023984 -0.371835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090314 0.000000 3 H 1.087524 1.770416 0.000000 4 H 1.088209 1.768125 1.763156 0.000000 5 C 1.514190 2.161595 2.154371 2.137563 0.000000 6 H 2.167024 3.074304 2.476724 2.526906 1.093076 7 C 2.541939 2.742351 2.885317 3.464790 1.523592 8 H 2.831483 2.598894 3.338419 3.752702 2.150790 9 C 3.062681 3.302726 2.839003 4.091846 2.546552 10 H 2.684860 2.787528 2.236290 3.735580 2.757511 11 H 3.368795 3.900655 2.974028 4.261044 2.760328 12 C 4.473977 4.495171 4.271441 5.535401 3.906373 13 H 5.100582 5.213060 5.004195 6.111047 4.239038 14 H 5.079981 5.131159 4.661858 6.135234 4.700654 15 H 4.655052 4.417901 4.587319 5.733433 4.215814 16 O 2.346717 2.683933 3.306985 2.488182 1.448402 17 O 3.553911 4.000229 4.383136 3.658780 2.309884 18 H 3.992202 4.283821 4.747078 4.371226 2.599062 19 O 3.800988 4.104724 4.166294 4.569798 2.436983 20 O 4.351912 4.503739 4.979043 4.965187 2.977196 6 7 8 9 10 6 H 0.000000 7 C 2.152176 0.000000 8 H 3.048163 1.094392 0.000000 9 C 2.842980 1.519788 2.167663 0.000000 10 H 3.188846 2.126755 2.507110 1.089703 0.000000 11 H 2.617482 2.140120 3.059293 1.092829 1.753069 12 C 4.241714 2.538098 2.774947 1.523666 2.147999 13 H 4.440922 2.819961 3.140347 2.171127 3.061779 14 H 4.932114 3.477117 3.769081 2.159704 2.472919 15 H 4.782437 2.792006 2.582610 2.166488 2.504765 16 O 2.050163 2.442250 2.628548 3.810154 4.067970 17 O 2.409334 2.974160 3.315142 4.361159 4.889895 18 H 2.836748 2.596986 2.827102 4.003384 4.701991 19 O 2.625954 1.446343 2.050925 2.361810 3.307642 20 O 3.324054 2.307946 2.401995 3.562692 4.384967 11 12 13 14 15 11 H 0.000000 12 C 2.162042 0.000000 13 H 2.520646 1.087864 0.000000 14 H 2.498828 1.089087 1.763480 0.000000 15 H 3.070888 1.090835 1.762173 1.762897 0.000000 16 O 4.111479 4.979450 5.169834 5.897011 5.109734 17 O 4.485279 5.378557 5.294294 6.338545 5.618129 18 H 4.245732 4.733952 4.500420 5.756640 4.912495 19 O 2.617121 2.858783 2.556682 3.847924 3.248151 20 O 3.941655 3.943943 3.585017 5.000344 4.050522 16 17 18 19 20 16 O 0.000000 17 O 1.355816 0.000000 18 H 1.986187 1.173888 0.000000 19 O 2.924206 2.765705 1.982217 0.000000 20 O 2.775683 2.312704 1.176248 1.355777 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 -0.660717 2.317741 0.180611 2 1 0 -0.465979 2.391431 1.250859 3 1 0 0.111143 2.866478 -0.354019 4 1 0 -1.619978 2.786841 -0.029065 5 6 0 -0.699915 0.872414 -0.269126 6 1 0 -0.806675 0.794912 -1.354212 7 6 0 0.506259 0.059510 0.184376 8 1 0 0.500525 -0.020932 1.275792 9 6 0 1.832612 0.609296 -0.313900 10 1 0 1.931755 1.631999 0.049007 11 1 0 1.806879 0.660955 -1.405205 12 6 0 3.029611 -0.211488 0.149850 13 1 0 2.979663 -1.231893 -0.223951 14 1 0 3.956999 0.235867 -0.205026 15 1 0 3.072339 -0.253945 1.239020 16 8 0 -1.916722 0.339546 0.308198 17 8 0 -2.295697 -0.796619 -0.327210 18 1 0 -1.499916 -1.582341 0.029703 19 8 0 0.426020 -1.287858 -0.335308 20 8 0 -0.465333 -2.025596 0.371349 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1855154 1.3303010 0.8823249 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 516.1174383569 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 = 516.1055688937 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.30D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-ts080.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000043 -0.000136 0.001777 Ang= 0.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7589 S= 0.5044 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) = -497.832147661 A.U. after 16 cycles NFock= 16 Conv=0.80D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 0.000005237 0.000115359 -0.000033446 2 1 -0.000064173 -0.000000883 -0.000001695 3 1 0.000019855 0.000013482 0.000035829 4 1 0.000038676 -0.000006690 -0.000044346 5 6 -0.000122591 0.000249535 0.000052527 6 1 -0.000173517 0.000065723 0.000032473 7 6 -0.000131080 0.000191264 -0.000039802 8 1 -0.000018060 0.000145234 -0.000018671 9 6 -0.000054903 0.000131502 0.000064669 10 1 -0.000033776 -0.000019491 -0.000030593 11 1 0.000024868 -0.000006830 0.000015307 12 6 -0.000073659 -0.000033247 0.000002619 13 1 0.000005955 -0.000017476 -0.000001375 14 1 -0.000025924 0.000005712 0.000007144 15 1 0.000010865 -0.000013759 -0.000017705 16 8 0.000074577 0.000937964 -0.000657998 17 8 0.000552770 -0.001025803 0.000647326 18 1 0.000099676 -0.000138549 -0.000043287 19 8 -0.000871774 0.000304581 0.000730990 20 8 0.000736979 -0.000897628 -0.000699968 ------------------------------------------------------------------- Cartesian Forces: Max 0.001025803 RMS 0.000331783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001424549 RMS 0.000222160 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 --- -0.19907 0.00160 0.00178 0.00189 0.00272 Eigenvalues --- 0.00485 0.01479 0.02520 0.03138 0.03439 Eigenvalues --- 0.03785 0.04051 0.04388 0.04498 0.04508 Eigenvalues --- 0.04559 0.04648 0.04928 0.06512 0.07183 Eigenvalues --- 0.07321 0.07988 0.10604 0.12092 0.12166 Eigenvalues --- 0.12798 0.13266 0.13807 0.14170 0.15516 Eigenvalues --- 0.15993 0.16150 0.20127 0.20974 0.21321 Eigenvalues --- 0.23070 0.23579 0.24014 0.25626 0.27145 Eigenvalues --- 0.28419 0.30249 0.30677 0.32398 0.32676 Eigenvalues --- 0.32762 0.32988 0.33093 0.33125 0.33309 Eigenvalues --- 0.33651 0.33888 0.34003 0.38897 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R7 1 0.64502 -0.64471 0.26113 -0.25994 -0.07699 R10 D21 D31 A8 A14 1 0.07656 -0.04967 0.04870 -0.04463 0.04422 RFO step: Lambda0=1.114857318D-09 Lambda=-2.44383336D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00703755 RMS(Int)= 0.00004436 Iteration 2 RMS(Cart)= 0.00005005 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06039 0.00001 0.00000 0.00000 0.00000 2.06039 R2 2.05512 0.00001 0.00000 0.00005 0.00005 2.05517 R3 2.05642 0.00002 0.00000 0.00004 0.00004 2.05645 R4 2.86140 0.00013 0.00000 0.00071 0.00071 2.86212 R5 2.06561 0.00001 0.00000 0.00004 0.00004 2.06565 R6 2.87917 0.00023 0.00000 0.00069 0.00069 2.87986 R7 2.73708 0.00057 0.00000 0.00094 0.00094 2.73803 R8 2.06810 0.00001 0.00000 0.00002 0.00002 2.06813 R9 2.87198 0.00016 0.00000 0.00070 0.00070 2.87268 R10 2.73319 0.00055 0.00000 0.00065 0.00065 2.73384 R11 2.05924 0.00000 0.00000 0.00001 0.00001 2.05925 R12 2.06515 0.00002 0.00000 -0.00003 -0.00003 2.06512 R13 2.87931 0.00010 0.00000 0.00031 0.00031 2.87962 R14 2.05577 0.00001 0.00000 -0.00003 -0.00003 2.05573 R15 2.05808 0.00003 0.00000 0.00003 0.00003 2.05810 R16 2.06138 0.00002 0.00000 0.00002 0.00002 2.06140 R17 2.56212 0.00139 0.00000 0.00387 0.00387 2.56599 R18 2.21833 0.00024 0.00000 0.00050 0.00051 2.21883 R19 2.22279 0.00023 0.00000 0.00063 0.00063 2.22341 R20 2.56205 0.00142 0.00000 0.00392 0.00392 2.56597 A1 1.89831 0.00000 0.00000 -0.00009 -0.00009 1.89822 A2 1.89383 0.00001 0.00000 0.00017 0.00017 1.89400 A3 1.93980 -0.00001 0.00000 0.00064 0.00064 1.94044 A4 1.88958 0.00001 0.00000 0.00019 0.00019 1.88976 A5 1.93263 0.00000 0.00000 -0.00076 -0.00076 1.93187 A6 1.90861 0.00000 0.00000 -0.00014 -0.00014 1.90846 A7 1.94448 -0.00001 0.00000 -0.00058 -0.00058 1.94390 A8 1.98273 0.00005 0.00000 -0.00231 -0.00230 1.98042 A9 1.82816 -0.00001 0.00000 0.00005 0.00006 1.82822 A10 1.91237 -0.00007 0.00000 -0.00049 -0.00050 1.91187 A11 1.86246 0.00003 0.00000 0.00140 0.00140 1.86385 A12 1.92852 0.00001 0.00000 0.00226 0.00225 1.93077 A13 1.90913 -0.00006 0.00000 -0.00053 -0.00053 1.90859 A14 1.98265 0.00006 0.00000 -0.00209 -0.00209 1.98055 A15 1.92428 0.00001 0.00000 0.00237 0.00236 1.92664 A16 1.93706 -0.00002 0.00000 -0.00070 -0.00070 1.93636 A17 1.86457 0.00003 0.00000 0.00135 0.00135 1.86593 A18 1.84171 -0.00001 0.00000 -0.00011 -0.00010 1.84160 A19 1.88570 0.00002 0.00000 -0.00046 -0.00046 1.88524 A20 1.90070 -0.00002 0.00000 -0.00016 -0.00016 1.90054 A21 1.97246 0.00001 0.00000 0.00022 0.00022 1.97269 A22 1.86538 0.00001 0.00000 0.00041 0.00041 1.86579 A23 1.90999 -0.00002 0.00000 -0.00012 -0.00012 1.90988 A24 1.92613 0.00000 0.00000 0.00011 0.00011 1.92624 A25 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A26 1.92678 0.00001 0.00000 0.00001 0.00001 1.92680 A27 1.93439 -0.00001 0.00000 -0.00012 -0.00012 1.93428 A28 1.88854 0.00000 0.00000 0.00018 0.00018 1.88871 A29 1.88428 0.00000 0.00000 -0.00021 -0.00021 1.88407 A30 1.88387 0.00000 0.00000 0.00015 0.00015 1.88402 A31 1.93512 0.00015 0.00000 0.00034 0.00033 1.93545 A32 1.80176 0.00000 0.00000 -0.00044 -0.00044 1.80132 A33 2.78416 -0.00009 0.00000 -0.00147 -0.00147 2.78269 A34 1.93489 0.00016 0.00000 0.00028 0.00028 1.93517 A35 1.79448 0.00000 0.00000 -0.00052 -0.00052 1.79396 D1 -3.05397 0.00007 0.00000 0.02300 0.02300 -3.03096 D2 -0.88399 0.00001 0.00000 0.02010 0.02010 -0.86388 D3 1.22213 0.00004 0.00000 0.02161 0.02161 1.24374 D4 -0.94198 0.00006 0.00000 0.02281 0.02281 -0.91918 D5 1.22800 0.00000 0.00000 0.01991 0.01991 1.24790 D6 -2.94907 0.00003 0.00000 0.02141 0.02141 -2.92766 D7 1.13877 0.00006 0.00000 0.02248 0.02248 1.16125 D8 -2.97444 0.00000 0.00000 0.01958 0.01958 -2.95486 D9 -0.86832 0.00004 0.00000 0.02109 0.02109 -0.84723 D10 1.14276 -0.00003 0.00000 -0.00942 -0.00942 1.13334 D11 -1.03211 0.00000 0.00000 -0.00656 -0.00656 -1.03867 D12 -3.09498 -0.00003 0.00000 -0.00670 -0.00670 -3.10168 D13 -2.95320 -0.00006 0.00000 -0.01229 -0.01228 -2.96548 D14 1.15512 -0.00003 0.00000 -0.00943 -0.00943 1.14569 D15 -0.90775 -0.00006 0.00000 -0.00957 -0.00957 -0.91732 D16 -0.90588 -0.00006 0.00000 -0.00954 -0.00954 -0.91542 D17 -3.08075 -0.00003 0.00000 -0.00669 -0.00669 -3.08744 D18 1.13957 -0.00006 0.00000 -0.00682 -0.00683 1.13274 D19 2.81429 0.00003 0.00000 0.00640 0.00640 2.82070 D20 0.75064 0.00003 0.00000 0.00639 0.00640 0.75704 D21 -1.32721 0.00009 0.00000 0.00491 0.00492 -1.32229 D22 1.02330 -0.00001 0.00000 0.00269 0.00269 1.02599 D23 -0.99677 -0.00002 0.00000 0.00254 0.00255 -0.99422 D24 3.13926 -0.00002 0.00000 0.00237 0.00237 -3.14156 D25 -1.13645 0.00004 0.00000 0.00552 0.00552 -1.13093 D26 3.12667 0.00003 0.00000 0.00537 0.00537 3.13204 D27 0.97951 0.00003 0.00000 0.00520 0.00519 0.98471 D28 3.13321 0.00003 0.00000 0.00433 0.00433 3.13754 D29 1.11314 0.00002 0.00000 0.00418 0.00418 1.11732 D30 -1.03401 0.00002 0.00000 0.00400 0.00400 -1.03001 D31 -1.34265 0.00008 0.00000 0.00315 0.00315 -1.33949 D32 0.73023 0.00003 0.00000 0.00461 0.00461 0.73484 D33 2.79298 0.00001 0.00000 0.00440 0.00440 2.79737 D34 1.07292 -0.00001 0.00000 0.00232 0.00232 1.07524 D35 -3.11174 -0.00001 0.00000 0.00255 0.00255 -3.10919 D36 -1.02535 0.00000 0.00000 0.00267 0.00267 -1.02268 D37 -3.10811 0.00000 0.00000 0.00180 0.00180 -3.10631 D38 -1.00958 0.00000 0.00000 0.00203 0.00203 -1.00755 D39 1.07681 0.00001 0.00000 0.00215 0.00215 1.07896 D40 -1.06006 0.00000 0.00000 0.00229 0.00229 -1.05778 D41 1.03846 0.00001 0.00000 0.00252 0.00252 1.04098 D42 3.12485 0.00002 0.00000 0.00264 0.00264 3.12749 D43 1.25366 0.00005 0.00000 0.00239 0.00238 1.25605 D44 -0.60236 0.00013 0.00000 -0.00730 -0.00730 -0.60965 D45 -0.58299 0.00015 0.00000 0.00357 0.00357 -0.57941 D46 1.26204 0.00004 0.00000 0.00159 0.00158 1.26362 Item Value Threshold Converged? Maximum Force 0.001425 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.033318 0.001800 NO RMS Displacement 0.007038 0.001200 NO Predicted change in Energy=-1.228371D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665281 2.318006 -0.180184 2 1 0 0.455874 2.391268 -1.247687 3 1 0 -0.094400 2.874111 0.364237 4 1 0 1.631373 2.779331 0.014971 5 6 0 0.698446 0.873221 0.273037 6 1 0 0.796826 0.798494 1.359128 7 6 0 -0.509279 0.065175 -0.186213 8 1 0 -0.502755 -0.008017 -1.278148 9 6 0 -1.833917 0.618889 0.313400 10 1 0 -1.929161 1.642478 -0.048074 11 1 0 -1.807632 0.668502 1.404772 12 6 0 -3.034238 -0.196615 -0.151619 13 1 0 -2.989211 -1.217232 0.222177 14 1 0 -3.960001 0.254982 0.202165 15 1 0 -3.075775 -0.239057 -1.240847 16 8 0 1.918057 0.336137 -0.295649 17 8 0 2.286984 -0.805599 0.340060 18 1 0 1.491869 -1.586914 -0.028700 19 8 0 -0.436429 -1.285645 0.326509 20 8 0 0.457564 -2.023917 -0.380242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090312 0.000000 3 H 1.087549 1.770378 0.000000 4 H 1.088228 1.768246 1.763310 0.000000 5 C 1.514567 2.162384 2.154178 2.137804 0.000000 6 H 2.166957 3.073867 2.468254 2.535141 1.093095 7 C 2.540645 2.732938 2.892272 3.462587 1.523958 8 H 2.824928 2.583886 3.342282 3.741119 2.150730 9 C 3.062126 3.289599 2.848602 4.094485 2.545422 10 H 2.684198 2.772751 2.247948 3.738157 2.756662 11 H 3.368716 3.889334 2.980367 4.267775 2.757382 12 C 4.473318 4.481002 4.282302 5.536419 3.906124 13 H 5.100501 5.200998 5.013900 6.112712 4.239267 14 H 5.078927 5.115246 4.672149 6.137659 4.699826 15 H 4.653932 4.403544 4.599642 5.731055 4.215893 16 O 2.347463 2.695907 3.305562 2.479490 1.448901 17 O 3.557736 4.011715 4.383131 3.658857 2.312225 18 H 3.994321 4.287790 4.750936 4.368691 2.602466 19 O 3.802211 4.098046 4.173964 4.571312 2.439570 20 O 4.351490 4.499591 4.984936 4.960364 2.979632 6 7 8 9 10 6 H 0.000000 7 C 2.152149 0.000000 8 H 3.048704 1.094405 0.000000 9 C 2.836656 1.520157 2.167494 0.000000 10 H 3.181750 2.126742 2.504366 1.089711 0.000000 11 H 2.608099 2.140317 3.059157 1.092816 1.753328 12 C 4.236702 2.538729 2.777236 1.523830 2.148064 13 H 4.437328 2.821597 3.145733 2.171259 3.061810 14 H 4.925584 3.477693 3.770020 2.159869 2.472262 15 H 4.778433 2.791364 2.583642 2.166556 2.505515 16 O 2.051638 2.444863 2.635161 3.811587 4.070492 17 O 2.414991 2.975617 3.322255 4.360241 4.890767 18 H 2.845931 2.599770 2.834177 4.005428 4.704550 19 O 2.632652 1.446688 2.052232 2.362286 3.307940 20 O 3.332643 2.310138 2.406719 3.566012 4.387396 11 12 13 14 15 11 H 0.000000 12 C 2.162254 0.000000 13 H 2.520050 1.087846 0.000000 14 H 2.499992 1.089101 1.763589 0.000000 15 H 3.071018 1.090846 1.762032 1.763013 0.000000 16 O 4.108850 4.982950 5.173236 5.899658 5.114939 17 O 4.480230 5.378476 5.293540 6.337876 5.619557 18 H 4.245992 4.736421 4.503297 5.759233 4.914204 19 O 2.619454 2.857132 2.555829 3.847669 3.243163 20 O 3.945441 3.947655 3.590808 5.004743 4.051031 16 17 18 19 20 16 O 0.000000 17 O 1.357864 0.000000 18 H 1.987718 1.174157 0.000000 19 O 2.925895 2.765430 1.983751 0.000000 20 O 2.776697 2.312987 1.176580 1.357853 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 -0.657047 2.318197 0.186780 2 1 0 -0.444661 2.388523 1.253891 3 1 0 0.103993 2.871572 -0.358523 4 1 0 -1.621357 2.784569 -0.005167 5 6 0 -0.698367 0.874406 -0.268931 6 1 0 -0.799782 0.802107 -1.354907 7 6 0 0.506531 0.059667 0.185896 8 1 0 0.502337 -0.015452 1.277712 9 6 0 1.832619 0.607819 -0.315998 10 1 0 1.933739 1.630282 0.047063 11 1 0 1.803891 0.659517 -1.407212 12 6 0 3.030091 -0.214352 0.144603 13 1 0 2.979172 -1.234065 -0.230898 14 1 0 3.957172 0.233366 -0.210660 15 1 0 3.074101 -0.258949 1.233648 16 8 0 -1.919178 0.342247 0.301807 17 8 0 -2.295228 -0.796537 -0.335023 18 1 0 -1.503026 -1.582375 0.030380 19 8 0 0.425838 -1.289861 -0.329051 20 8 0 -0.470001 -2.025038 0.378589 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1833098 1.3295644 0.8819056 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 515.9013544303 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 = 515.8894777230 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-ts080.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000047 0.000507 Ang= -0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 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) = -497.832157114 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 0.000005877 -0.000004522 -0.000008559 2 1 0.000021365 0.000008944 -0.000012428 3 1 -0.000018595 0.000014852 -0.000005634 4 1 0.000000883 0.000012092 0.000018111 5 6 -0.000055446 -0.000018055 0.000053808 6 1 0.000061462 -0.000031729 -0.000001632 7 6 0.000024822 0.000047967 -0.000049390 8 1 0.000007743 -0.000057879 -0.000003659 9 6 0.000003015 -0.000026703 -0.000001154 10 1 0.000001662 0.000017262 0.000005733 11 1 -0.000008037 0.000001502 0.000011622 12 6 0.000007003 -0.000005080 -0.000006027 13 1 -0.000000819 -0.000011846 0.000007390 14 1 -0.000009795 0.000004338 0.000005782 15 1 -0.000006260 0.000000480 -0.000011247 16 8 0.000039099 -0.000161907 0.000060099 17 8 -0.000034139 0.000187758 -0.000089929 18 1 -0.000023192 0.000021210 0.000018755 19 8 0.000132940 -0.000107046 -0.000077140 20 8 -0.000149589 0.000108362 0.000085498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187758 RMS 0.000054367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215753 RMS 0.000032527 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 --- -0.19907 0.00163 0.00183 0.00189 0.00275 Eigenvalues --- 0.00521 0.01480 0.02520 0.03138 0.03439 Eigenvalues --- 0.03788 0.04062 0.04388 0.04499 0.04510 Eigenvalues --- 0.04561 0.04648 0.04929 0.06511 0.07184 Eigenvalues --- 0.07321 0.07992 0.10604 0.12092 0.12166 Eigenvalues --- 0.12798 0.13267 0.13807 0.14170 0.15516 Eigenvalues --- 0.15993 0.16150 0.20127 0.20976 0.21321 Eigenvalues --- 0.23071 0.23585 0.24014 0.25626 0.27143 Eigenvalues --- 0.28419 0.30251 0.30691 0.32399 0.32677 Eigenvalues --- 0.32763 0.32995 0.33093 0.33126 0.33315 Eigenvalues --- 0.33651 0.33893 0.34005 0.38799 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R7 1 0.64499 -0.64472 0.26115 -0.26004 -0.07689 R10 D21 D31 A8 A14 1 0.07654 -0.04966 0.04874 -0.04466 0.04426 RFO step: Lambda0=2.796513021D-12 Lambda=-1.47163339D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00207940 RMS(Int)= 0.00000408 Iteration 2 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06039 0.00001 0.00000 0.00002 0.00002 2.06041 R2 2.05517 0.00002 0.00000 0.00004 0.00004 2.05520 R3 2.05645 0.00001 0.00000 0.00002 0.00002 2.05648 R4 2.86212 0.00003 0.00000 -0.00006 -0.00006 2.86206 R5 2.06565 0.00001 0.00000 -0.00001 -0.00001 2.06564 R6 2.87986 0.00001 0.00000 -0.00004 -0.00004 2.87982 R7 2.73803 -0.00002 0.00000 0.00025 0.00025 2.73827 R8 2.06813 0.00001 0.00000 -0.00001 -0.00001 2.06811 R9 2.87268 0.00001 0.00000 -0.00005 -0.00005 2.87263 R10 2.73384 -0.00001 0.00000 0.00032 0.00032 2.73416 R11 2.05925 0.00001 0.00000 0.00003 0.00003 2.05928 R12 2.06512 0.00001 0.00000 0.00003 0.00003 2.06516 R13 2.87962 0.00001 0.00000 0.00004 0.00004 2.87966 R14 2.05573 0.00001 0.00000 0.00004 0.00004 2.05577 R15 2.05810 0.00001 0.00000 0.00004 0.00004 2.05814 R16 2.06140 0.00001 0.00000 0.00003 0.00003 2.06143 R17 2.56599 -0.00021 0.00000 -0.00046 -0.00046 2.56553 R18 2.21883 0.00001 0.00000 0.00010 0.00010 2.21894 R19 2.22341 0.00001 0.00000 0.00014 0.00014 2.22355 R20 2.56597 -0.00022 0.00000 -0.00047 -0.00047 2.56550 A1 1.89822 -0.00001 0.00000 0.00002 0.00002 1.89824 A2 1.89400 -0.00001 0.00000 -0.00005 -0.00005 1.89395 A3 1.94044 0.00001 0.00000 -0.00016 -0.00016 1.94028 A4 1.88976 -0.00001 0.00000 -0.00006 -0.00006 1.88971 A5 1.93187 0.00001 0.00000 0.00026 0.00026 1.93212 A6 1.90846 0.00000 0.00000 -0.00001 -0.00001 1.90845 A7 1.94390 0.00000 0.00000 0.00024 0.00024 1.94414 A8 1.98042 0.00002 0.00000 0.00079 0.00079 1.98122 A9 1.82822 -0.00002 0.00000 -0.00018 -0.00018 1.82804 A10 1.91187 0.00001 0.00000 0.00010 0.00010 1.91197 A11 1.86385 -0.00001 0.00000 -0.00044 -0.00044 1.86342 A12 1.93077 0.00000 0.00000 -0.00063 -0.00063 1.93015 A13 1.90859 0.00001 0.00000 0.00024 0.00024 1.90883 A14 1.98055 0.00000 0.00000 0.00062 0.00062 1.98118 A15 1.92664 0.00000 0.00000 -0.00069 -0.00069 1.92595 A16 1.93636 0.00001 0.00000 0.00028 0.00028 1.93664 A17 1.86593 -0.00001 0.00000 -0.00043 -0.00043 1.86550 A18 1.84160 -0.00001 0.00000 -0.00011 -0.00011 1.84149 A19 1.88524 0.00000 0.00000 0.00014 0.00014 1.88537 A20 1.90054 0.00000 0.00000 0.00003 0.00003 1.90057 A21 1.97269 0.00000 0.00000 -0.00004 -0.00004 1.97265 A22 1.86579 0.00000 0.00000 -0.00008 -0.00008 1.86571 A23 1.90988 0.00000 0.00000 0.00001 0.00001 1.90988 A24 1.92624 0.00000 0.00000 -0.00004 -0.00004 1.92620 A25 1.94403 0.00000 0.00000 -0.00001 -0.00001 1.94403 A26 1.92680 0.00000 0.00000 -0.00003 -0.00003 1.92676 A27 1.93428 0.00001 0.00000 0.00004 0.00004 1.93432 A28 1.88871 0.00000 0.00000 -0.00003 -0.00003 1.88868 A29 1.88407 0.00000 0.00000 0.00006 0.00006 1.88413 A30 1.88402 0.00000 0.00000 -0.00003 -0.00003 1.88399 A31 1.93545 -0.00003 0.00000 -0.00006 -0.00006 1.93539 A32 1.80132 0.00000 0.00000 0.00005 0.00005 1.80137 A33 2.78269 0.00003 0.00000 0.00056 0.00056 2.78325 A34 1.93517 -0.00003 0.00000 -0.00006 -0.00006 1.93511 A35 1.79396 0.00000 0.00000 0.00002 0.00002 1.79398 D1 -3.03096 -0.00003 0.00000 -0.00691 -0.00691 -3.03787 D2 -0.86388 -0.00001 0.00000 -0.00598 -0.00598 -0.86986 D3 1.24374 -0.00001 0.00000 -0.00641 -0.00641 1.23733 D4 -0.91918 -0.00002 0.00000 -0.00682 -0.00682 -0.92599 D5 1.24790 0.00000 0.00000 -0.00588 -0.00588 1.24202 D6 -2.92766 0.00000 0.00000 -0.00632 -0.00632 -2.93398 D7 1.16125 -0.00003 0.00000 -0.00674 -0.00674 1.15451 D8 -2.95486 0.00000 0.00000 -0.00580 -0.00580 -2.96066 D9 -0.84723 -0.00001 0.00000 -0.00624 -0.00624 -0.85348 D10 1.13334 0.00001 0.00000 0.00263 0.00263 1.13597 D11 -1.03867 -0.00001 0.00000 0.00162 0.00162 -1.03705 D12 -3.10168 0.00000 0.00000 0.00184 0.00184 -3.09984 D13 -2.96548 0.00003 0.00000 0.00361 0.00361 -2.96187 D14 1.14569 0.00001 0.00000 0.00261 0.00261 1.14830 D15 -0.91732 0.00002 0.00000 0.00282 0.00282 -0.91449 D16 -0.91542 0.00002 0.00000 0.00277 0.00277 -0.91266 D17 -3.08744 0.00000 0.00000 0.00176 0.00176 -3.08568 D18 1.13274 0.00001 0.00000 0.00198 0.00198 1.13472 D19 2.82070 -0.00002 0.00000 -0.00196 -0.00196 2.81874 D20 0.75704 -0.00001 0.00000 -0.00195 -0.00195 0.75509 D21 -1.32229 -0.00001 0.00000 -0.00146 -0.00146 -1.32375 D22 1.02599 0.00001 0.00000 -0.00044 -0.00044 1.02555 D23 -0.99422 0.00001 0.00000 -0.00043 -0.00043 -0.99465 D24 -3.14156 0.00001 0.00000 -0.00036 -0.00036 3.14127 D25 -1.13093 -0.00002 0.00000 -0.00144 -0.00144 -1.13237 D26 3.13204 -0.00002 0.00000 -0.00143 -0.00143 3.13061 D27 0.98471 -0.00002 0.00000 -0.00137 -0.00137 0.98334 D28 3.13754 0.00000 0.00000 -0.00101 -0.00101 3.13652 D29 1.11732 0.00000 0.00000 -0.00100 -0.00100 1.11632 D30 -1.03001 0.00000 0.00000 -0.00094 -0.00094 -1.03095 D31 -1.33949 -0.00002 0.00000 -0.00093 -0.00093 -1.34042 D32 0.73484 -0.00001 0.00000 -0.00128 -0.00128 0.73356 D33 2.79737 -0.00001 0.00000 -0.00121 -0.00121 2.79616 D34 1.07524 0.00000 0.00000 -0.00058 -0.00058 1.07466 D35 -3.10919 0.00000 0.00000 -0.00064 -0.00064 -3.10984 D36 -1.02268 0.00000 0.00000 -0.00068 -0.00068 -1.02336 D37 -3.10631 0.00000 0.00000 -0.00043 -0.00043 -3.10674 D38 -1.00755 0.00000 0.00000 -0.00049 -0.00049 -1.00805 D39 1.07896 0.00000 0.00000 -0.00053 -0.00053 1.07843 D40 -1.05778 0.00000 0.00000 -0.00055 -0.00055 -1.05833 D41 1.04098 0.00000 0.00000 -0.00062 -0.00062 1.04036 D42 3.12749 -0.00001 0.00000 -0.00065 -0.00065 3.12684 D43 1.25605 -0.00002 0.00000 -0.00078 -0.00078 1.25527 D44 -0.60965 -0.00002 0.00000 0.00256 0.00256 -0.60709 D45 -0.57941 -0.00003 0.00000 -0.00142 -0.00142 -0.58084 D46 1.26362 -0.00002 0.00000 -0.00040 -0.00040 1.26322 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.010325 0.001800 NO RMS Displacement 0.002080 0.001200 NO Predicted change in Energy=-7.358138D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665709 2.318378 -0.179591 2 1 0 0.461250 2.392254 -1.248020 3 1 0 -0.097129 2.873242 0.361711 4 1 0 1.630350 2.780683 0.020434 5 6 0 0.698570 0.873219 0.272353 6 1 0 0.798909 0.797241 1.358173 7 6 0 -0.509551 0.065219 -0.185857 8 1 0 -0.503050 -0.009877 -1.277657 9 6 0 -1.834284 0.619079 0.313261 10 1 0 -1.929615 1.642552 -0.048566 11 1 0 -1.808244 0.669137 1.404638 12 6 0 -3.034457 -0.196749 -0.151639 13 1 0 -2.989112 -1.217373 0.222158 14 1 0 -3.960295 0.254599 0.202328 15 1 0 -3.076196 -0.239138 -1.240877 16 8 0 1.917204 0.336012 -0.298639 17 8 0 2.287684 -0.804961 0.337020 18 1 0 1.491434 -1.586600 -0.028763 19 8 0 -0.436267 -1.285059 0.328698 20 8 0 0.456567 -2.024259 -0.378073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090322 0.000000 3 H 1.087568 1.770415 0.000000 4 H 1.088241 1.768233 1.763299 0.000000 5 C 1.514535 2.162249 2.154347 2.137778 0.000000 6 H 2.167098 3.074137 2.470951 2.532761 1.093089 7 C 2.541260 2.736007 2.890487 3.463449 1.523935 8 H 2.827104 2.588627 3.341358 3.744819 2.150879 9 C 3.062758 3.294120 2.846279 4.094138 2.545901 10 H 2.685073 2.777946 2.245201 3.738109 2.757213 11 H 3.369008 3.893113 2.978873 4.265979 2.758230 12 C 4.474134 4.486085 4.279751 5.536708 3.906417 13 H 5.101045 5.205366 5.011603 6.112657 4.239351 14 H 5.079858 5.120854 4.669769 6.137548 4.700279 15 H 4.655004 4.408832 4.596741 5.732521 4.216166 16 O 2.347379 2.692444 3.306227 2.482038 1.449032 17 O 3.557096 4.008790 4.383733 3.659120 2.312089 18 H 3.994174 4.287090 4.750388 4.369769 2.601925 19 O 3.802298 4.100513 4.172238 4.571236 2.439098 20 O 4.352198 4.501379 4.983911 4.962262 2.979429 6 7 8 9 10 6 H 0.000000 7 C 2.152197 0.000000 8 H 3.048629 1.094399 0.000000 9 C 2.838536 1.520131 2.167669 0.000000 10 H 3.184071 2.126831 2.505250 1.089727 0.000000 11 H 2.610712 2.140326 3.059297 1.092834 1.753302 12 C 4.238188 2.538690 2.776843 1.523851 2.148099 13 H 4.438277 2.821301 3.144518 2.171286 3.061862 14 H 4.927521 3.477670 3.769993 2.159879 2.472452 15 H 4.779704 2.791660 2.583600 2.166616 2.505396 16 O 2.051424 2.444420 2.633581 3.811589 4.070332 17 O 2.413764 2.975758 3.320773 4.361086 4.891279 18 H 2.843568 2.599447 2.832624 4.005297 4.704402 19 O 2.630866 1.446855 2.052054 2.362294 3.308070 20 O 3.330557 2.310032 2.405795 3.565554 4.387248 11 12 13 14 15 11 H 0.000000 12 C 2.162257 0.000000 13 H 2.520244 1.087867 0.000000 14 H 2.499743 1.089121 1.763602 0.000000 15 H 3.071060 1.090861 1.762101 1.763022 0.000000 16 O 4.109877 4.982408 5.172637 5.899372 5.113966 17 O 4.482120 5.379023 5.294133 6.338616 5.619708 18 H 4.246277 4.736082 4.502731 5.758886 4.914073 19 O 2.618941 2.857575 2.555963 3.847765 3.244494 20 O 3.944846 3.946937 3.589436 5.003872 4.051111 16 17 18 19 20 16 O 0.000000 17 O 1.357622 0.000000 18 H 1.987599 1.174210 0.000000 19 O 2.925790 2.765949 1.983617 0.000000 20 O 2.776805 2.313230 1.176653 1.357606 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 -0.658474 2.318298 0.185031 2 1 0 -0.451562 2.389651 1.253159 3 1 0 0.105794 2.870511 -0.356964 4 1 0 -1.621406 2.785264 -0.012384 5 6 0 -0.698778 0.873980 -0.268992 6 1 0 -0.801616 0.800080 -1.354721 7 6 0 0.506578 0.059835 0.185609 8 1 0 0.501905 -0.016863 1.277307 9 6 0 1.832812 0.608437 -0.315324 10 1 0 1.933497 1.630927 0.047832 11 1 0 1.804833 0.660244 -1.406571 12 6 0 3.030198 -0.213509 0.145971 13 1 0 2.979488 -1.233358 -0.229250 14 1 0 3.957367 0.234172 -0.209168 15 1 0 3.073907 -0.257714 1.235060 16 8 0 -1.918697 0.341442 0.303628 17 8 0 -2.295603 -0.796891 -0.332986 18 1 0 -1.502177 -1.582672 0.030049 19 8 0 0.426156 -1.289328 -0.330804 20 8 0 -0.468612 -2.025533 0.376646 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1833914 1.3295018 0.8818228 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 515.9020394864 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 = 515.8901651554 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-ts080.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000021 -0.000178 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 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) = -497.832157764 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 -0.000002126 -0.000002103 -0.000000880 2 1 -0.000003037 0.000000323 -0.000001103 3 1 0.000000575 0.000001033 0.000001267 4 1 -0.000000309 0.000000806 -0.000001890 5 6 0.000007898 -0.000005493 -0.000002525 6 1 -0.000001234 0.000001793 0.000000249 7 6 0.000003915 -0.000008866 0.000000972 8 1 -0.000000383 0.000000552 -0.000000251 9 6 0.000000356 -0.000001895 0.000000174 10 1 -0.000001042 0.000000036 -0.000000217 11 1 0.000000346 -0.000000297 0.000000895 12 6 0.000000797 -0.000001305 0.000001042 13 1 0.000000750 -0.000001704 0.000001225 14 1 -0.000000306 -0.000001462 0.000000945 15 1 -0.000000012 -0.000001733 0.000000208 16 8 -0.000000386 -0.000015853 0.000013889 17 8 -0.000009237 0.000022460 -0.000010868 18 1 -0.000000617 0.000002282 -0.000002620 19 8 0.000017178 -0.000005159 -0.000014799 20 8 -0.000013125 0.000016584 0.000014286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022460 RMS 0.000006588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026396 RMS 0.000004105 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 --- -0.19907 0.00167 0.00189 0.00199 0.00277 Eigenvalues --- 0.00520 0.01480 0.02520 0.03138 0.03439 Eigenvalues --- 0.03787 0.04056 0.04388 0.04498 0.04509 Eigenvalues --- 0.04560 0.04648 0.04928 0.06512 0.07184 Eigenvalues --- 0.07321 0.07988 0.10604 0.12092 0.12166 Eigenvalues --- 0.12798 0.13268 0.13807 0.14170 0.15516 Eigenvalues --- 0.15993 0.16150 0.20126 0.20972 0.21321 Eigenvalues --- 0.23071 0.23584 0.24014 0.25626 0.27145 Eigenvalues --- 0.28419 0.30252 0.30684 0.32398 0.32677 Eigenvalues --- 0.32762 0.32993 0.33093 0.33126 0.33311 Eigenvalues --- 0.33651 0.33890 0.34004 0.38930 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R7 1 0.64500 -0.64472 0.26115 -0.26001 -0.07692 R10 D21 D31 A8 A14 1 0.07654 -0.04965 0.04874 -0.04466 0.04424 RFO step: Lambda0=3.749459077D-12 Lambda=-1.12690142D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019105 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06041 0.00000 0.00000 0.00000 0.00000 2.06041 R2 2.05520 0.00000 0.00000 0.00000 0.00000 2.05521 R3 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R4 2.86206 0.00000 0.00000 0.00000 0.00000 2.86206 R5 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R6 2.87982 0.00000 0.00000 -0.00001 -0.00001 2.87981 R7 2.73827 -0.00001 0.00000 -0.00004 -0.00004 2.73824 R8 2.06811 0.00000 0.00000 0.00000 0.00000 2.06812 R9 2.87263 0.00000 0.00000 0.00000 0.00000 2.87263 R10 2.73416 -0.00001 0.00000 -0.00003 -0.00003 2.73413 R11 2.05928 0.00000 0.00000 0.00001 0.00001 2.05929 R12 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R13 2.87966 0.00000 0.00000 0.00000 0.00000 2.87966 R14 2.05577 0.00000 0.00000 0.00000 0.00000 2.05577 R15 2.05814 0.00000 0.00000 0.00000 0.00000 2.05814 R16 2.06143 0.00000 0.00000 0.00000 0.00000 2.06143 R17 2.56553 -0.00003 0.00000 -0.00007 -0.00007 2.56546 R18 2.21894 0.00000 0.00000 0.00000 0.00000 2.21893 R19 2.22355 0.00000 0.00000 -0.00001 -0.00001 2.22354 R20 2.56550 -0.00003 0.00000 -0.00008 -0.00008 2.56543 A1 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A2 1.89395 0.00000 0.00000 0.00000 0.00000 1.89394 A3 1.94028 0.00000 0.00000 0.00003 0.00003 1.94031 A4 1.88971 0.00000 0.00000 -0.00001 -0.00001 1.88970 A5 1.93212 0.00000 0.00000 -0.00001 -0.00001 1.93211 A6 1.90845 0.00000 0.00000 -0.00001 -0.00001 1.90844 A7 1.94414 0.00000 0.00000 -0.00001 -0.00001 1.94414 A8 1.98122 0.00000 0.00000 -0.00004 -0.00004 1.98118 A9 1.82804 0.00000 0.00000 0.00002 0.00002 1.82806 A10 1.91197 0.00000 0.00000 0.00001 0.00001 1.91198 A11 1.86342 0.00000 0.00000 0.00001 0.00001 1.86342 A12 1.93015 0.00000 0.00000 0.00001 0.00001 1.93015 A13 1.90883 0.00000 0.00000 -0.00001 -0.00001 1.90882 A14 1.98118 0.00000 0.00000 -0.00002 -0.00002 1.98115 A15 1.92595 0.00000 0.00000 0.00002 0.00002 1.92596 A16 1.93664 0.00000 0.00000 -0.00001 -0.00001 1.93663 A17 1.86550 0.00000 0.00000 0.00000 0.00000 1.86550 A18 1.84149 0.00000 0.00000 0.00002 0.00002 1.84151 A19 1.88537 0.00000 0.00000 -0.00001 -0.00001 1.88537 A20 1.90057 0.00000 0.00000 0.00000 0.00000 1.90057 A21 1.97265 0.00000 0.00000 0.00000 0.00000 1.97265 A22 1.86571 0.00000 0.00000 0.00000 0.00000 1.86570 A23 1.90988 0.00000 0.00000 0.00001 0.00001 1.90989 A24 1.92620 0.00000 0.00000 0.00000 0.00000 1.92619 A25 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A26 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A27 1.93432 0.00000 0.00000 0.00000 0.00000 1.93432 A28 1.88868 0.00000 0.00000 0.00000 0.00000 1.88868 A29 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A30 1.88399 0.00000 0.00000 0.00000 0.00000 1.88399 A31 1.93539 0.00000 0.00000 -0.00001 -0.00001 1.93538 A32 1.80137 0.00000 0.00000 0.00000 0.00000 1.80138 A33 2.78325 0.00000 0.00000 -0.00001 -0.00001 2.78324 A34 1.93511 0.00000 0.00000 0.00000 0.00000 1.93511 A35 1.79398 0.00000 0.00000 0.00002 0.00002 1.79400 D1 -3.03787 0.00000 0.00000 0.00060 0.00060 -3.03727 D2 -0.86986 0.00000 0.00000 0.00058 0.00058 -0.86928 D3 1.23733 0.00000 0.00000 0.00058 0.00058 1.23791 D4 -0.92599 0.00000 0.00000 0.00061 0.00061 -0.92538 D5 1.24202 0.00000 0.00000 0.00059 0.00059 1.24261 D6 -2.93398 0.00000 0.00000 0.00060 0.00060 -2.93339 D7 1.15451 0.00000 0.00000 0.00059 0.00059 1.15510 D8 -2.96066 0.00000 0.00000 0.00057 0.00057 -2.96009 D9 -0.85348 0.00000 0.00000 0.00057 0.00057 -0.85291 D10 1.13597 0.00000 0.00000 -0.00002 -0.00002 1.13595 D11 -1.03705 0.00000 0.00000 0.00001 0.00001 -1.03704 D12 -3.09984 0.00000 0.00000 0.00000 0.00000 -3.09985 D13 -2.96187 0.00000 0.00000 -0.00005 -0.00005 -2.96191 D14 1.14830 0.00000 0.00000 -0.00002 -0.00002 1.14828 D15 -0.91449 0.00000 0.00000 -0.00003 -0.00003 -0.91453 D16 -0.91266 0.00000 0.00000 -0.00003 -0.00003 -0.91268 D17 -3.08568 0.00000 0.00000 0.00000 0.00000 -3.08568 D18 1.13472 0.00000 0.00000 -0.00002 -0.00002 1.13470 D19 2.81874 0.00000 0.00000 0.00006 0.00006 2.81880 D20 0.75509 0.00000 0.00000 0.00005 0.00005 0.75514 D21 -1.32375 0.00000 0.00000 0.00003 0.00003 -1.32372 D22 1.02555 0.00000 0.00000 0.00001 0.00001 1.02556 D23 -0.99465 0.00000 0.00000 0.00001 0.00001 -0.99463 D24 3.14127 0.00000 0.00000 0.00001 0.00001 3.14128 D25 -1.13237 0.00000 0.00000 0.00004 0.00004 -1.13233 D26 3.13061 0.00000 0.00000 0.00005 0.00005 3.13066 D27 0.98334 0.00000 0.00000 0.00004 0.00004 0.98339 D28 3.13652 0.00000 0.00000 0.00003 0.00003 3.13655 D29 1.11632 0.00000 0.00000 0.00003 0.00003 1.11636 D30 -1.03095 0.00000 0.00000 0.00003 0.00003 -1.03092 D31 -1.34042 0.00000 0.00000 0.00000 0.00000 -1.34042 D32 0.73356 0.00000 0.00000 0.00000 0.00000 0.73356 D33 2.79616 0.00000 0.00000 0.00001 0.00001 2.79617 D34 1.07466 0.00000 0.00000 0.00008 0.00008 1.07474 D35 -3.10984 0.00000 0.00000 0.00008 0.00008 -3.10976 D36 -1.02336 0.00000 0.00000 0.00008 0.00008 -1.02328 D37 -3.10674 0.00000 0.00000 0.00008 0.00008 -3.10666 D38 -1.00805 0.00000 0.00000 0.00008 0.00008 -1.00797 D39 1.07843 0.00000 0.00000 0.00007 0.00007 1.07851 D40 -1.05833 0.00000 0.00000 0.00007 0.00007 -1.05825 D41 1.04036 0.00000 0.00000 0.00007 0.00007 1.04043 D42 3.12684 0.00000 0.00000 0.00007 0.00007 3.12691 D43 1.25527 0.00000 0.00000 0.00002 0.00002 1.25529 D44 -0.60709 0.00000 0.00000 -0.00023 -0.00023 -0.60732 D45 -0.58084 0.00000 0.00000 0.00022 0.00022 -0.58062 D46 1.26322 0.00000 0.00000 -0.00004 -0.00004 1.26318 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001140 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-5.632632D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0876 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5145 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0931 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5239 -DE/DX = 0.0 ! ! R7 R(5,16) 1.449 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0944 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5201 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4469 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0928 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5239 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0879 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0909 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3576 -DE/DX = 0.0 ! ! R18 R(17,18) 1.1742 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1767 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3576 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7612 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5151 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.1698 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.2721 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.7025 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.3464 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.3913 -DE/DX = 0.0 ! ! A8 A(1,5,7) 113.5154 -DE/DX = 0.0 ! ! A9 A(1,5,16) 104.7389 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.5478 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.7659 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.5892 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.368 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.513 -DE/DX = 0.0 ! ! A15 A(5,7,19) 110.3485 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.9613 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.8851 -DE/DX = 0.0 ! ! A18 A(9,7,19) 105.5096 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.024 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.8945 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.0243 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8972 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.4282 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.3629 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.3844 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.3954 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.8282 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.2136 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9528 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9445 -DE/DX = 0.0 ! ! A31 A(5,16,17) 110.8899 -DE/DX = 0.0 ! ! A32 A(16,17,18) 103.2111 -DE/DX = 0.0 ! ! A33 A(17,18,20) 159.4684 -DE/DX = 0.0 ! ! A34 A(7,19,20) 110.8737 -DE/DX = 0.0 ! ! A35 A(18,20,19) 102.7874 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -174.0573 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -49.8393 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 70.8935 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -53.0556 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 71.1625 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -168.1047 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 66.1484 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -169.6335 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -48.9007 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 65.0861 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -59.4188 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -177.608 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -169.7026 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 65.7925 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -52.3966 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -52.2913 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -176.7963 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 65.0146 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 161.5019 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 43.2633 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -75.8453 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 58.7599 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -56.9892 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 179.9812 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -64.8799 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 179.371 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 56.3414 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 179.7096 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) 63.9605 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) -59.0691 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) -76.8006 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) 42.0298 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) 160.2081 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 61.5736 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -178.1805 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -58.634 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -178.0028 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -57.7569 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 61.7895 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -60.6377 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 59.6083 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 179.1547 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 71.9218 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) -34.7838 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) -33.2796 -DE/DX = 0.0 ! ! D46 D(7,19,20,18) 72.3772 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665709 2.318378 -0.179591 2 1 0 0.461250 2.392254 -1.248020 3 1 0 -0.097129 2.873242 0.361711 4 1 0 1.630350 2.780683 0.020434 5 6 0 0.698570 0.873219 0.272353 6 1 0 0.798909 0.797241 1.358173 7 6 0 -0.509551 0.065219 -0.185857 8 1 0 -0.503050 -0.009877 -1.277657 9 6 0 -1.834284 0.619079 0.313261 10 1 0 -1.929615 1.642552 -0.048566 11 1 0 -1.808244 0.669137 1.404638 12 6 0 -3.034457 -0.196749 -0.151639 13 1 0 -2.989112 -1.217373 0.222158 14 1 0 -3.960295 0.254599 0.202328 15 1 0 -3.076196 -0.239138 -1.240877 16 8 0 1.917204 0.336012 -0.298639 17 8 0 2.287684 -0.804961 0.337020 18 1 0 1.491434 -1.586600 -0.028763 19 8 0 -0.436267 -1.285059 0.328698 20 8 0 0.456567 -2.024259 -0.378073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090322 0.000000 3 H 1.087568 1.770415 0.000000 4 H 1.088241 1.768233 1.763299 0.000000 5 C 1.514535 2.162249 2.154347 2.137778 0.000000 6 H 2.167098 3.074137 2.470951 2.532761 1.093089 7 C 2.541260 2.736007 2.890487 3.463449 1.523935 8 H 2.827104 2.588627 3.341358 3.744819 2.150879 9 C 3.062758 3.294120 2.846279 4.094138 2.545901 10 H 2.685073 2.777946 2.245201 3.738109 2.757213 11 H 3.369008 3.893113 2.978873 4.265979 2.758230 12 C 4.474134 4.486085 4.279751 5.536708 3.906417 13 H 5.101045 5.205366 5.011603 6.112657 4.239351 14 H 5.079858 5.120854 4.669769 6.137548 4.700279 15 H 4.655004 4.408832 4.596741 5.732521 4.216166 16 O 2.347379 2.692444 3.306227 2.482038 1.449032 17 O 3.557096 4.008790 4.383733 3.659120 2.312089 18 H 3.994174 4.287090 4.750388 4.369769 2.601925 19 O 3.802298 4.100513 4.172238 4.571236 2.439098 20 O 4.352198 4.501379 4.983911 4.962262 2.979429 6 7 8 9 10 6 H 0.000000 7 C 2.152197 0.000000 8 H 3.048629 1.094399 0.000000 9 C 2.838536 1.520131 2.167669 0.000000 10 H 3.184071 2.126831 2.505250 1.089727 0.000000 11 H 2.610712 2.140326 3.059297 1.092834 1.753302 12 C 4.238188 2.538690 2.776843 1.523851 2.148099 13 H 4.438277 2.821301 3.144518 2.171286 3.061862 14 H 4.927521 3.477670 3.769993 2.159879 2.472452 15 H 4.779704 2.791660 2.583600 2.166616 2.505396 16 O 2.051424 2.444420 2.633581 3.811589 4.070332 17 O 2.413764 2.975758 3.320773 4.361086 4.891279 18 H 2.843568 2.599447 2.832624 4.005297 4.704402 19 O 2.630866 1.446855 2.052054 2.362294 3.308070 20 O 3.330557 2.310032 2.405795 3.565554 4.387248 11 12 13 14 15 11 H 0.000000 12 C 2.162257 0.000000 13 H 2.520244 1.087867 0.000000 14 H 2.499743 1.089121 1.763602 0.000000 15 H 3.071060 1.090861 1.762101 1.763022 0.000000 16 O 4.109877 4.982408 5.172637 5.899372 5.113966 17 O 4.482120 5.379023 5.294133 6.338616 5.619708 18 H 4.246277 4.736082 4.502731 5.758886 4.914073 19 O 2.618941 2.857575 2.555963 3.847765 3.244494 20 O 3.944846 3.946937 3.589436 5.003872 4.051111 16 17 18 19 20 16 O 0.000000 17 O 1.357622 0.000000 18 H 1.987599 1.174210 0.000000 19 O 2.925790 2.765949 1.983617 0.000000 20 O 2.776805 2.313230 1.176653 1.357606 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 -0.658474 2.318298 0.185031 2 1 0 -0.451562 2.389651 1.253159 3 1 0 0.105794 2.870511 -0.356964 4 1 0 -1.621406 2.785264 -0.012384 5 6 0 -0.698778 0.873980 -0.268992 6 1 0 -0.801616 0.800080 -1.354721 7 6 0 0.506578 0.059835 0.185609 8 1 0 0.501905 -0.016863 1.277307 9 6 0 1.832812 0.608437 -0.315324 10 1 0 1.933497 1.630927 0.047832 11 1 0 1.804833 0.660244 -1.406571 12 6 0 3.030198 -0.213509 0.145971 13 1 0 2.979488 -1.233358 -0.229250 14 1 0 3.957367 0.234172 -0.209168 15 1 0 3.073907 -0.257714 1.235060 16 8 0 -1.918697 0.341442 0.303628 17 8 0 -2.295603 -0.796891 -0.332986 18 1 0 -1.502177 -1.582672 0.030049 19 8 0 0.426156 -1.289328 -0.330804 20 8 0 -0.468612 -2.025533 0.376646 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1833914 1.3295018 0.8818228 ********************************************************************** 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 -- -19.35031 -19.35014 -19.32860 -19.32857 -10.36471 Alpha occ. eigenvalues -- -10.36224 -10.30724 -10.30116 -10.28539 -1.29391 Alpha occ. eigenvalues -- -1.26628 -1.03898 -0.98409 -0.90540 -0.86312 Alpha occ. eigenvalues -- -0.79905 -0.73591 -0.70024 -0.66881 -0.63277 Alpha occ. eigenvalues -- -0.61666 -0.58262 -0.55854 -0.55081 -0.54333 Alpha occ. eigenvalues -- -0.52868 -0.50116 -0.49561 -0.49447 -0.46944 Alpha occ. eigenvalues -- -0.46213 -0.44793 -0.43986 -0.38794 -0.38424 Alpha occ. eigenvalues -- -0.37774 -0.36412 Alpha virt. eigenvalues -- 0.02549 0.03375 0.03609 0.04435 0.05279 Alpha virt. eigenvalues -- 0.05675 0.05968 0.06231 0.06484 0.07942 Alpha virt. eigenvalues -- 0.08006 0.10022 0.10800 0.11006 0.11439 Alpha virt. eigenvalues -- 0.11569 0.11628 0.12232 0.12557 0.13290 Alpha virt. eigenvalues -- 0.13738 0.14135 0.14279 0.14579 0.15288 Alpha virt. eigenvalues -- 0.15448 0.16057 0.16374 0.16453 0.17318 Alpha virt. eigenvalues -- 0.17815 0.19302 0.19665 0.20291 0.20380 Alpha virt. eigenvalues -- 0.21026 0.21353 0.21994 0.22282 0.22729 Alpha virt. eigenvalues -- 0.23278 0.23776 0.24497 0.25026 0.25796 Alpha virt. eigenvalues -- 0.26136 0.26344 0.26823 0.27198 0.27607 Alpha virt. eigenvalues -- 0.28372 0.28826 0.29505 0.30161 0.30842 Alpha virt. eigenvalues -- 0.31280 0.31718 0.31935 0.32498 0.33438 Alpha virt. eigenvalues -- 0.33921 0.34333 0.34675 0.35772 0.36020 Alpha virt. eigenvalues -- 0.36286 0.37075 0.37363 0.37972 0.38125 Alpha virt. eigenvalues -- 0.38471 0.38612 0.38875 0.39331 0.39535 Alpha virt. eigenvalues -- 0.40794 0.40899 0.41822 0.42120 0.42503 Alpha virt. eigenvalues -- 0.42962 0.43418 0.44003 0.44230 0.45011 Alpha virt. eigenvalues -- 0.45191 0.45826 0.46062 0.46574 0.47062 Alpha virt. eigenvalues -- 0.47301 0.47823 0.48757 0.49745 0.50182 Alpha virt. eigenvalues -- 0.50616 0.51291 0.51749 0.52148 0.53131 Alpha virt. eigenvalues -- 0.53494 0.53827 0.54876 0.55082 0.55460 Alpha virt. eigenvalues -- 0.55613 0.56246 0.57175 0.58551 0.58691 Alpha virt. eigenvalues -- 0.59154 0.60530 0.60819 0.61200 0.61565 Alpha virt. eigenvalues -- 0.62021 0.62447 0.62816 0.63555 0.64356 Alpha virt. eigenvalues -- 0.64975 0.65483 0.66986 0.67817 0.69040 Alpha virt. eigenvalues -- 0.70868 0.71017 0.71842 0.72005 0.72854 Alpha virt. eigenvalues -- 0.74057 0.75290 0.75674 0.76871 0.77232 Alpha virt. eigenvalues -- 0.77689 0.78160 0.79035 0.79810 0.80653 Alpha virt. eigenvalues -- 0.80887 0.81834 0.82381 0.82614 0.83651 Alpha virt. eigenvalues -- 0.84492 0.85079 0.85606 0.85998 0.86132 Alpha virt. eigenvalues -- 0.86600 0.87385 0.87903 0.88215 0.89240 Alpha virt. eigenvalues -- 0.89744 0.90326 0.91007 0.91798 0.92087 Alpha virt. eigenvalues -- 0.93070 0.93527 0.93967 0.94882 0.96104 Alpha virt. eigenvalues -- 0.96353 0.97004 0.97741 0.98149 0.98635 Alpha virt. eigenvalues -- 0.98809 0.99510 1.00346 1.00682 1.00957 Alpha virt. eigenvalues -- 1.02324 1.03707 1.04107 1.04695 1.05056 Alpha virt. eigenvalues -- 1.05536 1.06420 1.06945 1.07416 1.08511 Alpha virt. eigenvalues -- 1.08991 1.09876 1.10495 1.10847 1.11905 Alpha virt. eigenvalues -- 1.12288 1.13091 1.14137 1.14414 1.14831 Alpha virt. eigenvalues -- 1.16157 1.17143 1.17375 1.19038 1.19646 Alpha virt. eigenvalues -- 1.20291 1.20915 1.21676 1.21770 1.22555 Alpha virt. eigenvalues -- 1.24347 1.24853 1.26088 1.26451 1.26664 Alpha virt. eigenvalues -- 1.27114 1.28069 1.28956 1.29584 1.31117 Alpha virt. eigenvalues -- 1.32389 1.33014 1.33719 1.34880 1.35786 Alpha virt. eigenvalues -- 1.36480 1.37497 1.37998 1.38526 1.39425 Alpha virt. eigenvalues -- 1.40075 1.41821 1.42566 1.43188 1.43682 Alpha virt. eigenvalues -- 1.44854 1.45191 1.45615 1.47235 1.47350 Alpha virt. eigenvalues -- 1.47966 1.48745 1.49280 1.50657 1.51240 Alpha virt. eigenvalues -- 1.52002 1.53077 1.53430 1.53530 1.54337 Alpha virt. eigenvalues -- 1.56181 1.56235 1.56472 1.57715 1.58583 Alpha virt. eigenvalues -- 1.58967 1.59790 1.59949 1.60582 1.61489 Alpha virt. eigenvalues -- 1.62287 1.62493 1.63481 1.64220 1.64906 Alpha virt. eigenvalues -- 1.65776 1.67167 1.68577 1.69241 1.69626 Alpha virt. eigenvalues -- 1.70478 1.71480 1.71962 1.72827 1.73824 Alpha virt. eigenvalues -- 1.73978 1.74372 1.75443 1.75663 1.77375 Alpha virt. eigenvalues -- 1.77989 1.78948 1.79371 1.80845 1.81133 Alpha virt. eigenvalues -- 1.81766 1.82601 1.83239 1.84141 1.84737 Alpha virt. eigenvalues -- 1.85045 1.85915 1.87119 1.88430 1.89196 Alpha virt. eigenvalues -- 1.90088 1.91069 1.91853 1.93058 1.94750 Alpha virt. eigenvalues -- 1.96132 1.96491 1.98759 1.99714 2.00540 Alpha virt. eigenvalues -- 2.01681 2.02061 2.02537 2.03772 2.06112 Alpha virt. eigenvalues -- 2.07410 2.08672 2.09300 2.10754 2.11980 Alpha virt. eigenvalues -- 2.13440 2.14467 2.14989 2.15529 2.16226 Alpha virt. eigenvalues -- 2.16845 2.17917 2.19420 2.21104 2.21467 Alpha virt. eigenvalues -- 2.22470 2.22497 2.24674 2.24825 2.26387 Alpha virt. eigenvalues -- 2.27427 2.28015 2.29331 2.30933 2.31863 Alpha virt. eigenvalues -- 2.33749 2.34520 2.36746 2.37271 2.38277 Alpha virt. eigenvalues -- 2.38968 2.40206 2.43550 2.44345 2.46847 Alpha virt. eigenvalues -- 2.47087 2.49033 2.49912 2.50245 2.51068 Alpha virt. eigenvalues -- 2.53168 2.55747 2.57395 2.58019 2.61264 Alpha virt. eigenvalues -- 2.62587 2.64339 2.66658 2.69627 2.69859 Alpha virt. eigenvalues -- 2.71500 2.73486 2.73923 2.76447 2.77773 Alpha virt. eigenvalues -- 2.79788 2.80517 2.82977 2.84430 2.88793 Alpha virt. eigenvalues -- 2.89603 2.90984 2.91469 2.93135 2.95342 Alpha virt. eigenvalues -- 2.98407 2.99661 3.02233 3.03247 3.07170 Alpha virt. eigenvalues -- 3.08513 3.09617 3.11428 3.13454 3.13663 Alpha virt. eigenvalues -- 3.15900 3.16771 3.17524 3.20080 3.23133 Alpha virt. eigenvalues -- 3.24834 3.25314 3.27018 3.27692 3.29009 Alpha virt. eigenvalues -- 3.29949 3.30842 3.32256 3.32901 3.35342 Alpha virt. eigenvalues -- 3.36762 3.37900 3.40368 3.41282 3.43097 Alpha virt. eigenvalues -- 3.43701 3.45087 3.45745 3.47579 3.48769 Alpha virt. eigenvalues -- 3.49439 3.51423 3.51819 3.53534 3.54987 Alpha virt. eigenvalues -- 3.55589 3.56730 3.58420 3.59350 3.60186 Alpha virt. eigenvalues -- 3.60548 3.63268 3.63822 3.65288 3.66793 Alpha virt. eigenvalues -- 3.67880 3.69486 3.71348 3.71619 3.72298 Alpha virt. eigenvalues -- 3.74193 3.74668 3.76352 3.77123 3.78997 Alpha virt. eigenvalues -- 3.80196 3.83098 3.83386 3.85133 3.85763 Alpha virt. eigenvalues -- 3.86649 3.90318 3.91305 3.93701 3.95129 Alpha virt. eigenvalues -- 3.96848 3.97427 3.99577 4.00237 4.01195 Alpha virt. eigenvalues -- 4.02596 4.03049 4.04160 4.05355 4.07193 Alpha virt. eigenvalues -- 4.08151 4.09489 4.10585 4.11638 4.12903 Alpha virt. eigenvalues -- 4.13745 4.15545 4.16119 4.17157 4.18226 Alpha virt. eigenvalues -- 4.20016 4.21036 4.24227 4.24835 4.26136 Alpha virt. eigenvalues -- 4.30727 4.30919 4.31925 4.32444 4.33937 Alpha virt. eigenvalues -- 4.36340 4.37306 4.38467 4.42217 4.42744 Alpha virt. eigenvalues -- 4.43496 4.44662 4.46985 4.48715 4.50375 Alpha virt. eigenvalues -- 4.50441 4.54975 4.55898 4.56287 4.58455 Alpha virt. eigenvalues -- 4.59185 4.60237 4.61449 4.62763 4.64849 Alpha virt. eigenvalues -- 4.65312 4.67567 4.68470 4.68835 4.71972 Alpha virt. eigenvalues -- 4.72837 4.74904 4.77058 4.78242 4.80914 Alpha virt. eigenvalues -- 4.82796 4.84598 4.86305 4.87101 4.89120 Alpha virt. eigenvalues -- 4.90583 4.92095 4.93767 4.95487 4.95862 Alpha virt. eigenvalues -- 4.97486 4.99113 5.01409 5.01894 5.03828 Alpha virt. eigenvalues -- 5.05372 5.06910 5.07062 5.09623 5.10040 Alpha virt. eigenvalues -- 5.11747 5.12128 5.16216 5.17301 5.18639 Alpha virt. eigenvalues -- 5.19918 5.21087 5.21835 5.25071 5.26980 Alpha virt. eigenvalues -- 5.28304 5.31177 5.33418 5.35663 5.38412 Alpha virt. eigenvalues -- 5.40910 5.42585 5.44769 5.47165 5.51108 Alpha virt. eigenvalues -- 5.52304 5.53371 5.56438 5.58533 5.60853 Alpha virt. eigenvalues -- 5.61694 5.67726 5.69449 5.72455 5.74009 Alpha virt. eigenvalues -- 5.75762 5.77864 5.82003 5.85193 5.88324 Alpha virt. eigenvalues -- 5.93155 5.94123 5.95511 5.96144 5.98439 Alpha virt. eigenvalues -- 6.01626 6.02559 6.06042 6.07128 6.16341 Alpha virt. eigenvalues -- 6.19666 6.23958 6.26333 6.27593 6.28804 Alpha virt. eigenvalues -- 6.37221 6.39926 6.40839 6.44252 6.48024 Alpha virt. eigenvalues -- 6.50399 6.51770 6.53358 6.55925 6.57081 Alpha virt. eigenvalues -- 6.58701 6.61718 6.63925 6.65570 6.65930 Alpha virt. eigenvalues -- 6.69595 6.72764 6.75713 6.78082 6.87709 Alpha virt. eigenvalues -- 6.89172 6.92812 6.94425 6.97652 6.98663 Alpha virt. eigenvalues -- 7.03559 7.05519 7.06056 7.08680 7.11630 Alpha virt. eigenvalues -- 7.12434 7.13729 7.14493 7.17099 7.20096 Alpha virt. eigenvalues -- 7.32479 7.34122 7.38544 7.39603 7.46089 Alpha virt. eigenvalues -- 7.49551 7.53360 7.61353 7.80438 7.83800 Alpha virt. eigenvalues -- 7.91880 7.97960 8.09392 8.40648 8.44499 Alpha virt. eigenvalues -- 8.61777 14.11764 14.81296 15.14006 15.35047 Alpha virt. eigenvalues -- 17.39377 17.46980 17.71725 18.09872 18.98620 Beta occ. eigenvalues -- -19.34622 -19.34604 -19.31875 -19.31872 -10.36475 Beta occ. eigenvalues -- -10.36229 -10.30727 -10.30118 -10.28537 -1.27820 Beta occ. eigenvalues -- -1.25050 -1.02335 -0.96414 -0.89970 -0.85928 Beta occ. eigenvalues -- -0.79640 -0.73307 -0.69757 -0.65006 -0.62520 Beta occ. eigenvalues -- -0.59966 -0.57867 -0.55061 -0.54361 -0.52059 Beta occ. eigenvalues -- -0.51123 -0.49582 -0.49380 -0.47813 -0.46491 Beta occ. eigenvalues -- -0.45406 -0.44545 -0.43864 -0.37666 -0.37184 Beta occ. eigenvalues -- -0.33498 Beta virt. eigenvalues -- -0.09954 0.02550 0.03382 0.03599 0.04436 Beta virt. eigenvalues -- 0.05275 0.05676 0.05991 0.06224 0.06480 Beta virt. eigenvalues -- 0.07950 0.08019 0.10049 0.10839 0.11065 Beta virt. eigenvalues -- 0.11523 0.11601 0.11862 0.12277 0.12652 Beta virt. eigenvalues -- 0.13369 0.13834 0.14202 0.14504 0.14781 Beta virt. eigenvalues -- 0.15409 0.15514 0.16075 0.16451 0.16667 Beta virt. eigenvalues -- 0.17350 0.17863 0.19367 0.19737 0.20395 Beta virt. eigenvalues -- 0.20506 0.21174 0.21531 0.22008 0.22352 Beta virt. eigenvalues -- 0.22840 0.23322 0.23910 0.24539 0.25037 Beta virt. eigenvalues -- 0.25904 0.26166 0.26402 0.26867 0.27249 Beta virt. eigenvalues -- 0.27628 0.28420 0.28850 0.29541 0.30227 Beta virt. eigenvalues -- 0.30920 0.31315 0.31792 0.32009 0.32581 Beta virt. eigenvalues -- 0.33488 0.33945 0.34365 0.34729 0.35795 Beta virt. eigenvalues -- 0.36085 0.36331 0.37131 0.37378 0.38110 Beta virt. eigenvalues -- 0.38247 0.38509 0.38754 0.39069 0.39419 Beta virt. eigenvalues -- 0.39695 0.40838 0.41035 0.41995 0.42149 Beta virt. eigenvalues -- 0.42536 0.43028 0.43450 0.44039 0.44366 Beta virt. eigenvalues -- 0.45102 0.45210 0.46057 0.46118 0.46739 Beta virt. eigenvalues -- 0.47149 0.47368 0.47945 0.48810 0.49797 Beta virt. eigenvalues -- 0.50247 0.50687 0.51431 0.51782 0.52416 Beta virt. eigenvalues -- 0.53234 0.53564 0.53855 0.54918 0.55133 Beta virt. eigenvalues -- 0.55488 0.55670 0.56271 0.57225 0.58616 Beta virt. eigenvalues -- 0.58728 0.59211 0.60564 0.60941 0.61241 Beta virt. eigenvalues -- 0.61647 0.62084 0.62534 0.62925 0.63617 Beta virt. eigenvalues -- 0.64401 0.65043 0.65560 0.67048 0.67839 Beta virt. eigenvalues -- 0.69090 0.70922 0.71046 0.71891 0.72085 Beta virt. eigenvalues -- 0.72917 0.74121 0.75320 0.75726 0.76900 Beta virt. eigenvalues -- 0.77251 0.77739 0.78271 0.79061 0.79916 Beta virt. eigenvalues -- 0.80676 0.81002 0.81890 0.82467 0.82726 Beta virt. eigenvalues -- 0.83701 0.84515 0.85123 0.85653 0.86041 Beta virt. eigenvalues -- 0.86216 0.86634 0.87433 0.87952 0.88324 Beta virt. eigenvalues -- 0.89280 0.89766 0.90392 0.91060 0.91854 Beta virt. eigenvalues -- 0.92147 0.93146 0.93559 0.94088 0.94943 Beta virt. eigenvalues -- 0.96188 0.96549 0.97067 0.97775 0.98250 Beta virt. eigenvalues -- 0.98715 0.98969 0.99732 1.00420 1.00749 Beta virt. eigenvalues -- 1.01025 1.02365 1.03762 1.04171 1.04773 Beta virt. eigenvalues -- 1.05123 1.05708 1.06448 1.07191 1.07448 Beta virt. eigenvalues -- 1.08557 1.09056 1.09902 1.10556 1.10917 Beta virt. eigenvalues -- 1.11937 1.12345 1.13221 1.14171 1.14459 Beta virt. eigenvalues -- 1.14896 1.16212 1.17179 1.17402 1.19108 Beta virt. eigenvalues -- 1.19756 1.20327 1.20987 1.21696 1.21840 Beta virt. eigenvalues -- 1.22605 1.24394 1.24968 1.26169 1.26498 Beta virt. eigenvalues -- 1.26717 1.27487 1.28112 1.28976 1.29660 Beta virt. eigenvalues -- 1.31156 1.32436 1.33072 1.33746 1.34947 Beta virt. eigenvalues -- 1.35831 1.36590 1.37535 1.38048 1.38698 Beta virt. eigenvalues -- 1.39452 1.40163 1.41923 1.42672 1.43275 Beta virt. eigenvalues -- 1.43736 1.44955 1.45253 1.45681 1.47340 Beta virt. eigenvalues -- 1.47496 1.48087 1.48807 1.49370 1.50771 Beta virt. eigenvalues -- 1.51344 1.52120 1.53160 1.53470 1.53609 Beta virt. eigenvalues -- 1.54398 1.56234 1.56270 1.56511 1.57779 Beta virt. eigenvalues -- 1.58659 1.58996 1.59853 1.59997 1.60677 Beta virt. eigenvalues -- 1.61555 1.62404 1.62537 1.63517 1.64245 Beta virt. eigenvalues -- 1.64977 1.65815 1.67231 1.68636 1.69372 Beta virt. eigenvalues -- 1.69679 1.70547 1.71542 1.72024 1.72929 Beta virt. eigenvalues -- 1.73964 1.74024 1.74512 1.75590 1.75816 Beta virt. eigenvalues -- 1.77425 1.78107 1.79023 1.79469 1.80957 Beta virt. eigenvalues -- 1.81291 1.81925 1.82836 1.83309 1.84278 Beta virt. eigenvalues -- 1.84926 1.85258 1.86075 1.87247 1.88539 Beta virt. eigenvalues -- 1.89267 1.90180 1.91204 1.91908 1.93125 Beta virt. eigenvalues -- 1.94882 1.96235 1.96600 1.98860 1.99819 Beta virt. eigenvalues -- 2.00638 2.01793 2.02380 2.02675 2.04055 Beta virt. eigenvalues -- 2.06210 2.07532 2.08801 2.09413 2.10835 Beta virt. eigenvalues -- 2.12041 2.13491 2.14598 2.15214 2.15849 Beta virt. eigenvalues -- 2.16432 2.17056 2.18039 2.19652 2.21346 Beta virt. eigenvalues -- 2.21707 2.22648 2.22786 2.24930 2.25109 Beta virt. eigenvalues -- 2.26510 2.27636 2.28218 2.29539 2.31206 Beta virt. eigenvalues -- 2.32249 2.34073 2.34782 2.36950 2.37484 Beta virt. eigenvalues -- 2.38499 2.39460 2.40641 2.43844 2.44499 Beta virt. eigenvalues -- 2.47080 2.47510 2.49390 2.50086 2.50562 Beta virt. eigenvalues -- 2.51257 2.53503 2.56278 2.57636 2.58550 Beta virt. eigenvalues -- 2.61638 2.62940 2.64567 2.66974 2.70101 Beta virt. eigenvalues -- 2.70314 2.71807 2.73661 2.74271 2.76856 Beta virt. eigenvalues -- 2.77979 2.80084 2.80898 2.83306 2.84826 Beta virt. eigenvalues -- 2.89181 2.89840 2.91428 2.91806 2.93599 Beta virt. eigenvalues -- 2.95708 2.98755 2.99937 3.02593 3.03509 Beta virt. eigenvalues -- 3.07431 3.08895 3.09926 3.11827 3.13673 Beta virt. eigenvalues -- 3.14016 3.16148 3.17093 3.18152 3.20379 Beta virt. eigenvalues -- 3.23287 3.24934 3.25548 3.27101 3.27890 Beta virt. eigenvalues -- 3.29378 3.30058 3.31077 3.32584 3.33131 Beta virt. eigenvalues -- 3.35687 3.37022 3.38046 3.40492 3.41434 Beta virt. eigenvalues -- 3.43234 3.43808 3.45180 3.45819 3.47697 Beta virt. eigenvalues -- 3.48863 3.49555 3.51500 3.51975 3.53630 Beta virt. eigenvalues -- 3.55054 3.55700 3.56817 3.58506 3.59450 Beta virt. eigenvalues -- 3.60242 3.60642 3.63301 3.63891 3.65345 Beta virt. eigenvalues -- 3.66861 3.67929 3.69517 3.71377 3.71653 Beta virt. eigenvalues -- 3.72350 3.74240 3.74716 3.76405 3.77161 Beta virt. eigenvalues -- 3.79035 3.80247 3.83138 3.83426 3.85187 Beta virt. eigenvalues -- 3.85829 3.86688 3.90429 3.91367 3.93740 Beta virt. eigenvalues -- 3.95160 3.96893 3.97483 3.99644 4.00290 Beta virt. eigenvalues -- 4.01226 4.02625 4.03111 4.04151 4.05376 Beta virt. eigenvalues -- 4.07191 4.08233 4.09576 4.10589 4.11715 Beta virt. eigenvalues -- 4.12896 4.13837 4.15616 4.16153 4.17192 Beta virt. eigenvalues -- 4.18280 4.20065 4.21103 4.24305 4.24841 Beta virt. eigenvalues -- 4.26200 4.30741 4.31047 4.31889 4.32482 Beta virt. eigenvalues -- 4.33996 4.36460 4.37308 4.38549 4.42321 Beta virt. eigenvalues -- 4.43046 4.44197 4.45355 4.47148 4.48819 Beta virt. eigenvalues -- 4.50506 4.50753 4.54997 4.55931 4.56456 Beta virt. eigenvalues -- 4.58480 4.59239 4.60307 4.61493 4.62919 Beta virt. eigenvalues -- 4.65161 4.65565 4.67975 4.68758 4.68909 Beta virt. eigenvalues -- 4.72574 4.72866 4.75168 4.77195 4.78322 Beta virt. eigenvalues -- 4.81090 4.82925 4.84669 4.86386 4.87220 Beta virt. eigenvalues -- 4.89189 4.90709 4.92241 4.93930 4.95583 Beta virt. eigenvalues -- 4.95945 4.97568 4.99185 5.01530 5.01986 Beta virt. eigenvalues -- 5.04015 5.05595 5.07024 5.07197 5.09801 Beta virt. eigenvalues -- 5.10259 5.11862 5.12259 5.16320 5.17367 Beta virt. eigenvalues -- 5.18762 5.19982 5.21155 5.21899 5.25163 Beta virt. eigenvalues -- 5.27071 5.28387 5.31225 5.33506 5.35712 Beta virt. eigenvalues -- 5.38477 5.40955 5.42602 5.44819 5.47204 Beta virt. eigenvalues -- 5.51184 5.52406 5.53454 5.56499 5.58592 Beta virt. eigenvalues -- 5.60954 5.61788 5.67799 5.69932 5.72690 Beta virt. eigenvalues -- 5.74849 5.76340 5.78726 5.82164 5.85582 Beta virt. eigenvalues -- 5.88542 5.93268 5.94365 5.95716 5.96378 Beta virt. eigenvalues -- 5.98497 6.01935 6.02903 6.06205 6.07441 Beta virt. eigenvalues -- 6.17081 6.20646 6.24964 6.26809 6.28539 Beta virt. eigenvalues -- 6.29431 6.37455 6.40717 6.42610 6.45186 Beta virt. eigenvalues -- 6.48444 6.51587 6.51909 6.54791 6.56261 Beta virt. eigenvalues -- 6.57496 6.59546 6.61957 6.65064 6.66171 Beta virt. eigenvalues -- 6.66582 6.70568 6.73603 6.76715 6.79330 Beta virt. eigenvalues -- 6.89668 6.90674 6.95324 6.95789 6.98777 Beta virt. eigenvalues -- 7.00176 7.05825 7.06883 7.08411 7.10084 Beta virt. eigenvalues -- 7.12911 7.13664 7.14419 7.15613 7.18276 Beta virt. eigenvalues -- 7.22023 7.34489 7.35764 7.39700 7.41376 Beta virt. eigenvalues -- 7.47619 7.51269 7.55561 7.63372 7.81150 Beta virt. eigenvalues -- 7.84471 7.93251 7.99265 8.11590 8.41289 Beta virt. eigenvalues -- 8.45065 8.63856 14.13139 14.82531 15.14662 Beta virt. eigenvalues -- 15.35659 17.39382 17.46983 17.71735 18.09877 Beta virt. eigenvalues -- 18.98621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.163744 0.324326 0.315434 0.553172 -0.320459 -0.164566 2 H 0.324326 0.424259 -0.032081 0.002009 0.049918 0.006286 3 H 0.315434 -0.032081 0.393106 -0.031124 0.019053 0.016855 4 H 0.553172 0.002009 -0.031124 0.476943 -0.132065 -0.059808 5 C -0.320459 0.049918 0.019053 -0.132065 6.325877 0.465709 6 H -0.164566 0.006286 0.016855 -0.059808 0.465709 0.653993 7 C 0.104152 -0.026666 0.002369 0.029729 -0.502101 -0.172730 8 H -0.020223 -0.038123 0.011969 -0.001621 -0.126839 -0.015710 9 C -0.004042 0.007816 -0.012874 0.002086 0.088474 -0.008886 10 H -0.015022 -0.004876 -0.001698 -0.001775 -0.019221 0.014367 11 H 0.014966 -0.000675 -0.000928 0.003733 -0.050459 -0.044739 12 C 0.005594 0.003416 -0.000721 -0.000909 -0.037852 0.006895 13 H -0.000637 0.000052 -0.000284 -0.000008 0.005897 0.001595 14 H 0.000820 0.000135 -0.000435 0.000094 0.003495 -0.000664 15 H 0.000451 0.000809 -0.000036 -0.000126 0.004948 0.000935 16 O 0.030477 0.006112 -0.010068 0.045888 -0.098215 -0.098990 17 O -0.018596 -0.004748 0.002349 -0.006364 -0.167383 0.017701 18 H 0.007651 -0.000332 -0.000314 0.000119 0.000966 0.003225 19 O 0.003699 0.002486 0.003671 -0.003431 0.026942 0.042080 20 O -0.007593 -0.002598 0.000788 -0.001165 0.070429 0.008008 7 8 9 10 11 12 1 C 0.104152 -0.020223 -0.004042 -0.015022 0.014966 0.005594 2 H -0.026666 -0.038123 0.007816 -0.004876 -0.000675 0.003416 3 H 0.002369 0.011969 -0.012874 -0.001698 -0.000928 -0.000721 4 H 0.029729 -0.001621 0.002086 -0.001775 0.003733 -0.000909 5 C -0.502101 -0.126839 0.088474 -0.019221 -0.050459 -0.037852 6 H -0.172730 -0.015710 -0.008886 0.014367 -0.044739 0.006895 7 C 6.035641 0.299849 -0.254010 -0.013902 -0.019331 0.040673 8 H 0.299849 0.680561 -0.093693 0.018726 0.009220 -0.034346 9 C -0.254010 -0.093693 5.936779 0.356688 0.494028 -0.035639 10 H -0.013902 0.018726 0.356688 0.420713 -0.045410 -0.018189 11 H -0.019331 0.009220 0.494028 -0.045410 0.506561 -0.046854 12 C 0.040673 -0.034346 -0.035639 -0.018189 -0.046854 5.943946 13 H -0.010163 -0.003058 0.007812 0.002600 -0.011059 0.366990 14 H -0.009177 -0.004235 -0.037639 -0.006921 0.000490 0.439517 15 H -0.005286 -0.021386 0.020741 -0.000504 -0.003165 0.383044 16 O 0.031748 0.033599 -0.005717 0.006852 0.001605 -0.000741 17 O 0.116228 0.004639 -0.019458 -0.001245 -0.001815 0.003152 18 H -0.006035 -0.002304 0.002847 0.000468 -0.001048 0.000617 19 O -0.086153 -0.088585 0.029886 -0.008931 -0.004418 0.015148 20 O -0.173911 0.043825 -0.008004 -0.001197 -0.002751 -0.004310 13 14 15 16 17 18 1 C -0.000637 0.000820 0.000451 0.030477 -0.018596 0.007651 2 H 0.000052 0.000135 0.000809 0.006112 -0.004748 -0.000332 3 H -0.000284 -0.000435 -0.000036 -0.010068 0.002349 -0.000314 4 H -0.000008 0.000094 -0.000126 0.045888 -0.006364 0.000119 5 C 0.005897 0.003495 0.004948 -0.098215 -0.167383 0.000966 6 H 0.001595 -0.000664 0.000935 -0.098990 0.017701 0.003225 7 C -0.010163 -0.009177 -0.005286 0.031748 0.116228 -0.006035 8 H -0.003058 -0.004235 -0.021386 0.033599 0.004639 -0.002304 9 C 0.007812 -0.037639 0.020741 -0.005717 -0.019458 0.002847 10 H 0.002600 -0.006921 -0.000504 0.006852 -0.001245 0.000468 11 H -0.011059 0.000490 -0.003165 0.001605 -0.001815 -0.001048 12 C 0.366990 0.439517 0.383044 -0.000741 0.003152 0.000617 13 H 0.334990 -0.003317 0.006604 -0.000179 0.000378 0.000333 14 H -0.003317 0.368145 0.002368 -0.000420 0.000105 0.000147 15 H 0.006604 0.002368 0.361747 -0.000429 0.000084 -0.000239 16 O -0.000179 -0.000420 -0.000429 8.672660 -0.288282 0.012551 17 O 0.000378 0.000105 0.000084 -0.288282 8.922098 0.055837 18 H 0.000333 0.000147 -0.000239 0.012551 0.055837 0.531777 19 O -0.013341 0.005746 0.001016 0.010622 0.016255 0.013410 20 O 0.001411 -0.000836 -0.002188 0.014188 -0.220561 0.049338 19 20 1 C 0.003699 -0.007593 2 H 0.002486 -0.002598 3 H 0.003671 0.000788 4 H -0.003431 -0.001165 5 C 0.026942 0.070429 6 H 0.042080 0.008008 7 C -0.086153 -0.173911 8 H -0.088585 0.043825 9 C 0.029886 -0.008004 10 H -0.008931 -0.001197 11 H -0.004418 -0.002751 12 C 0.015148 -0.004310 13 H -0.013341 0.001411 14 H 0.005746 -0.000836 15 H 0.001016 -0.002188 16 O 0.010622 0.014188 17 O 0.016255 -0.220561 18 H 0.013410 0.049338 19 O 8.723875 -0.283138 20 O -0.283138 8.948126 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.011394 -0.001388 0.003508 -0.003527 0.021487 0.003576 2 H -0.001388 0.001246 0.001156 -0.001258 -0.012021 0.002267 3 H 0.003508 0.001156 -0.003987 0.002436 0.002488 -0.002186 4 H -0.003527 -0.001258 0.002436 -0.001585 0.000185 0.003018 5 C 0.021487 -0.012021 0.002488 0.000185 0.122188 -0.047346 6 H 0.003576 0.002267 -0.002186 0.003018 -0.047346 0.010136 7 C -0.010722 0.010137 -0.004044 0.001184 -0.093013 0.027781 8 H 0.000717 -0.002236 0.000545 -0.000179 0.033568 -0.005314 9 C -0.002934 -0.000056 0.001669 -0.000332 0.002885 0.001740 10 H 0.000115 0.000344 -0.001153 0.000373 -0.010303 0.001232 11 H -0.000665 -0.000445 0.000777 -0.000266 0.014659 -0.001191 12 C -0.000068 0.000608 -0.000466 0.000054 -0.015460 0.001842 13 H 0.000061 0.000030 -0.000025 0.000000 -0.001147 0.000030 14 H -0.000080 -0.000071 0.000092 0.000026 0.003192 0.000028 15 H 0.000060 0.000048 -0.000020 0.000006 -0.001562 0.000050 16 O -0.002760 0.001580 -0.000289 -0.001043 -0.029180 0.011948 17 O 0.004547 0.000703 -0.000300 0.000989 -0.011658 -0.002942 18 H -0.002892 -0.000132 -0.000031 -0.000174 0.001858 -0.000189 19 O 0.001134 -0.000282 -0.000005 0.000130 -0.010163 0.005522 20 O 0.001497 -0.000441 0.000108 0.000197 0.028231 -0.008127 7 8 9 10 11 12 1 C -0.010722 0.000717 -0.002934 0.000115 -0.000665 -0.000068 2 H 0.010137 -0.002236 -0.000056 0.000344 -0.000445 0.000608 3 H -0.004044 0.000545 0.001669 -0.001153 0.000777 -0.000466 4 H 0.001184 -0.000179 -0.000332 0.000373 -0.000266 0.000054 5 C -0.093013 0.033568 0.002885 -0.010303 0.014659 -0.015460 6 H 0.027781 -0.005314 0.001740 0.001232 -0.001191 0.001842 7 C 0.097460 -0.044979 -0.000205 0.009878 -0.012047 0.022910 8 H -0.044979 0.014081 0.005938 -0.002819 0.002755 -0.004783 9 C -0.000205 0.005938 -0.012030 0.000295 -0.001414 -0.003183 10 H 0.009878 -0.002819 0.000295 -0.000484 0.000278 0.004580 11 H -0.012047 0.002755 -0.001414 0.000278 -0.000619 -0.004631 12 C 0.022910 -0.004783 -0.003183 0.004580 -0.004631 0.008186 13 H 0.001268 -0.000369 -0.000133 0.000142 -0.000378 0.001933 14 H -0.004331 0.001021 0.000710 -0.001782 0.002208 -0.006770 15 H 0.001273 0.000224 0.000021 0.000141 -0.000059 0.000597 16 O -0.003705 0.007359 0.000698 0.000023 -0.000404 -0.000482 17 O 0.026565 -0.010406 0.000690 0.000542 -0.000309 0.002233 18 H 0.002857 0.000347 -0.002766 -0.000152 -0.000162 0.000524 19 O -0.013158 0.007331 0.003927 -0.001118 0.000962 -0.009627 20 O -0.018199 -0.000096 0.005614 -0.000041 0.000905 0.001116 13 14 15 16 17 18 1 C 0.000061 -0.000080 0.000060 -0.002760 0.004547 -0.002892 2 H 0.000030 -0.000071 0.000048 0.001580 0.000703 -0.000132 3 H -0.000025 0.000092 -0.000020 -0.000289 -0.000300 -0.000031 4 H 0.000000 0.000026 0.000006 -0.001043 0.000989 -0.000174 5 C -0.001147 0.003192 -0.001562 -0.029180 -0.011658 0.001858 6 H 0.000030 0.000028 0.000050 0.011948 -0.002942 -0.000189 7 C 0.001268 -0.004331 0.001273 -0.003705 0.026565 0.002857 8 H -0.000369 0.001021 0.000224 0.007359 -0.010406 0.000347 9 C -0.000133 0.000710 0.000021 0.000698 0.000690 -0.002766 10 H 0.000142 -0.001782 0.000141 0.000023 0.000542 -0.000152 11 H -0.000378 0.002208 -0.000059 -0.000404 -0.000309 -0.000162 12 C 0.001933 -0.006770 0.000597 -0.000482 0.002233 0.000524 13 H 0.000721 -0.001272 0.000124 -0.000028 0.000036 0.000095 14 H -0.001272 0.007085 -0.000921 0.000035 0.000001 -0.000044 15 H 0.000124 -0.000921 -0.000286 -0.000037 0.000213 -0.000036 16 O -0.000028 0.000035 -0.000037 0.213234 -0.059667 -0.008896 17 O 0.000036 0.000001 0.000213 -0.059667 0.477647 0.042048 18 H 0.000095 -0.000044 -0.000036 -0.008896 0.042048 -0.143925 19 O -0.000730 0.002049 -0.000012 0.001961 0.012045 -0.007546 20 O 0.000113 -0.000095 0.000204 0.012449 -0.088169 0.038803 19 20 1 C 0.001134 0.001497 2 H -0.000282 -0.000441 3 H -0.000005 0.000108 4 H 0.000130 0.000197 5 C -0.010163 0.028231 6 H 0.005522 -0.008127 7 C -0.013158 -0.018199 8 H 0.007331 -0.000096 9 C 0.003927 0.005614 10 H -0.001118 -0.000041 11 H 0.000962 0.000905 12 C -0.009627 0.001116 13 H -0.000730 0.000113 14 H 0.002049 -0.000095 15 H -0.000012 0.000204 16 O 0.001961 0.012449 17 O 0.012045 -0.088169 18 H -0.007546 0.038803 19 O 0.210478 -0.059625 20 O -0.059625 0.482266 Mulliken charges and spin densities: 1 2 1 C -0.973350 0.000272 2 H 0.282475 -0.000211 3 H 0.324970 0.000273 4 H 0.124624 0.000235 5 C 0.392886 -0.001114 6 H 0.328447 0.001874 7 C 0.619077 -0.003088 8 H 0.347736 0.002706 9 C -0.467193 0.001137 10 H 0.318476 0.000092 11 H 0.202047 -0.000046 12 C -1.029426 -0.000884 13 H 0.313384 0.000470 14 H 0.242581 0.001082 15 H 0.250611 0.000030 16 O -0.363262 0.142796 17 O -0.410372 0.394808 18 H 0.330988 -0.080414 19 O -0.406840 0.143273 20 O -0.427860 0.396709 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.241281 0.000569 5 C 0.721333 0.000760 7 C 0.966813 -0.000382 9 C 0.053330 0.001182 12 C -0.222850 0.000698 16 O -0.363262 0.142796 17 O -0.079385 0.314395 19 O -0.406840 0.143273 20 O -0.427860 0.396709 Electronic spatial extent (au): = 1335.9492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4717 Y= 3.3221 Z= -0.1385 Tot= 4.1431 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0282 YY= -55.4640 ZZ= -54.3435 XY= -0.2489 XZ= 0.6695 YZ= -0.5857 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0830 YY= 0.4812 ZZ= 1.6017 XY= -0.2489 XZ= 0.6695 YZ= -0.5857 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.3143 YYY= 0.1917 ZZZ= 0.2765 XYY= -8.3781 XXY= -1.6072 XXZ= -1.6753 XZZ= -3.3552 YZZ= -2.0599 YYZ= -0.9324 XYZ= 0.6590 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1013.3088 YYYY= -599.4765 ZZZZ= -110.1111 XXXY= 2.9401 XXXZ= -4.9549 YYYX= 4.2226 YYYZ= 1.8624 ZZZX= 1.3881 ZZZY= 0.0312 XXYY= -253.3316 XXZZ= -184.6104 YYZZ= -119.0026 XXYZ= -4.3337 YYXZ= -0.1162 ZZXY= 1.5459 N-N= 5.158901651554D+02 E-N=-2.198232049737D+03 KE= 4.949833698959D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00159 -1.79076 -0.63899 -0.59733 2 H(1) -0.00003 -0.12330 -0.04400 -0.04113 3 H(1) -0.00002 -0.09186 -0.03278 -0.03064 4 H(1) 0.00038 1.69435 0.60458 0.56517 5 C(13) 0.00307 3.45665 1.23342 1.15301 6 H(1) 0.00183 8.19598 2.92453 2.73388 7 C(13) 0.00240 2.69643 0.96215 0.89943 8 H(1) 0.00176 7.86147 2.80517 2.62230 9 C(13) -0.00145 -1.63512 -0.58345 -0.54542 10 H(1) -0.00008 -0.37506 -0.13383 -0.12511 11 H(1) -0.00004 -0.15903 -0.05675 -0.05305 12 C(13) 0.00107 1.20337 0.42939 0.40140 13 H(1) 0.00014 0.62039 0.22137 0.20694 14 H(1) 0.00022 0.97946 0.34950 0.32671 15 H(1) -0.00002 -0.09816 -0.03502 -0.03274 16 O(17) 0.02164 -13.12007 -4.68157 -4.37639 17 O(17) -0.01497 9.07447 3.23799 3.02692 18 H(1) -0.02934 -131.15460 -46.79922 -43.74846 19 O(17) 0.02154 -13.05503 -4.65836 -4.35469 20 O(17) -0.01438 8.71925 3.11124 2.90843 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000749 0.003412 -0.004162 2 Atom -0.001136 0.002954 -0.001818 3 Atom -0.000679 0.002468 -0.001789 4 Atom -0.002592 0.005831 -0.003239 5 Atom 0.000770 0.007366 -0.008136 6 Atom -0.000895 0.001304 -0.000410 7 Atom 0.005583 0.003083 -0.008666 8 Atom -0.000876 0.002167 -0.001291 9 Atom 0.001495 0.002174 -0.003669 10 Atom 0.000755 0.001101 -0.001856 11 Atom 0.001171 0.000497 -0.001668 12 Atom 0.004243 -0.001786 -0.002457 13 Atom 0.005753 -0.002583 -0.003170 14 Atom 0.001770 -0.000715 -0.001055 15 Atom 0.002494 -0.001292 -0.001202 16 Atom -0.032881 -0.009301 0.042182 17 Atom 0.161821 -0.169695 0.007874 18 Atom 0.101223 -0.006993 -0.094229 19 Atom 0.284089 -0.283296 -0.000794 20 Atom 0.563203 -0.501314 -0.061888 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001653 0.000018 -0.000298 2 Atom 0.001981 0.001055 0.002195 3 Atom 0.001800 -0.000191 -0.000584 4 Atom 0.000866 0.000200 -0.000165 5 Atom 0.001714 -0.003375 -0.003507 6 Atom 0.003253 -0.004317 -0.006874 7 Atom 0.003975 0.001409 0.003890 8 Atom 0.003561 0.004729 0.006358 9 Atom 0.002875 0.000175 -0.000361 10 Atom 0.002387 0.000115 0.000059 11 Atom 0.002860 -0.002026 -0.002113 12 Atom 0.003033 0.001232 0.000557 13 Atom 0.000605 -0.000693 -0.000091 14 Atom 0.001122 -0.000228 -0.000106 15 Atom 0.001590 0.001554 0.000577 16 Atom -0.362935 0.374554 -0.442838 17 Atom -0.875803 0.968258 -0.802931 18 Atom -0.134356 0.058557 -0.040099 19 Atom -0.255014 0.543669 -0.170757 20 Atom -0.758205 1.093785 -0.566567 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0042 -0.560 -0.200 -0.187 -0.0182 0.0432 0.9989 1 C(13) Bbb 0.0000 -0.005 -0.002 -0.002 0.9024 -0.4295 0.0350 Bcc 0.0042 0.565 0.202 0.189 0.4305 0.9020 -0.0311 Baa -0.0028 -1.470 -0.524 -0.490 -0.2909 -0.2538 0.9225 2 H(1) Bbb -0.0019 -1.021 -0.364 -0.340 0.8868 -0.4334 0.1604 Bcc 0.0047 2.490 0.889 0.831 0.3591 0.8648 0.3511 Baa -0.0019 -1.000 -0.357 -0.333 -0.1115 0.1777 0.9777 3 H(1) Bbb -0.0015 -0.792 -0.283 -0.264 0.9057 -0.3868 0.1736 Bcc 0.0034 1.792 0.639 0.598 0.4091 0.9049 -0.1179 Baa -0.0033 -1.768 -0.631 -0.590 -0.3187 0.0472 0.9467 4 H(1) Bbb -0.0026 -1.391 -0.496 -0.464 0.9425 -0.0904 0.3218 Bcc 0.0059 3.159 1.127 1.054 0.1008 0.9948 -0.0157 Baa -0.0097 -1.307 -0.466 -0.436 0.2768 0.1663 0.9464 5 C(13) Bbb 0.0009 0.117 0.042 0.039 0.9133 -0.3517 -0.2053 Bcc 0.0089 1.190 0.425 0.397 0.2988 0.9212 -0.2492 Baa -0.0068 -3.618 -1.291 -1.207 0.2660 0.5601 0.7846 6 H(1) Bbb -0.0032 -1.703 -0.608 -0.568 0.8576 -0.5092 0.0727 Bcc 0.0100 5.321 1.899 1.775 0.4402 0.6535 -0.6158 Baa -0.0098 -1.321 -0.471 -0.440 -0.0143 -0.2842 0.9587 7 C(13) Bbb 0.0007 0.088 0.031 0.029 -0.6495 0.7316 0.2072 Bcc 0.0092 1.232 0.440 0.411 0.7602 0.6197 0.1950 Baa -0.0069 -3.655 -1.304 -1.219 -0.3966 -0.4192 0.8167 8 H(1) Bbb -0.0032 -1.705 -0.608 -0.569 0.7900 -0.6089 0.0711 Bcc 0.0100 5.360 1.913 1.788 0.4675 0.6734 0.5727 Baa -0.0037 -0.500 -0.178 -0.167 -0.0911 0.1050 0.9903 9 C(13) Bbb -0.0010 -0.135 -0.048 -0.045 0.7427 -0.6553 0.1378 Bcc 0.0047 0.635 0.227 0.212 0.6634 0.7480 -0.0183 Baa -0.0019 -0.994 -0.355 -0.332 -0.0952 0.0567 0.9938 10 H(1) Bbb -0.0015 -0.779 -0.278 -0.260 0.7260 -0.6791 0.1083 Bcc 0.0033 1.774 0.633 0.592 0.6811 0.7318 0.0235 Baa -0.0030 -1.598 -0.570 -0.533 0.1450 0.4226 0.8946 11 H(1) Bbb -0.0020 -1.067 -0.381 -0.356 0.7229 -0.6626 0.1959 Bcc 0.0050 2.665 0.951 0.889 0.6756 0.6183 -0.4016 Baa -0.0031 -0.410 -0.146 -0.137 -0.3662 0.9243 -0.1070 12 C(13) Bbb -0.0027 -0.359 -0.128 -0.120 -0.1912 0.0378 0.9808 Bcc 0.0057 0.769 0.274 0.256 0.9107 0.3797 0.1629 Baa -0.0032 -1.722 -0.614 -0.574 0.0718 0.0732 0.9947 13 H(1) Bbb -0.0026 -1.400 -0.500 -0.467 -0.0774 0.9947 -0.0676 Bcc 0.0059 3.122 1.114 1.041 0.9944 0.0721 -0.0771 Baa -0.0012 -0.614 -0.219 -0.205 -0.3351 0.9164 0.2191 14 H(1) Bbb -0.0011 -0.571 -0.204 -0.190 0.1485 -0.1783 0.9727 Bcc 0.0022 1.185 0.423 0.395 0.9304 0.3585 -0.0764 Baa -0.0019 -0.999 -0.356 -0.333 -0.3119 0.9457 -0.0915 15 H(1) Bbb -0.0018 -0.944 -0.337 -0.315 -0.3360 -0.0197 0.9417 Bcc 0.0036 1.943 0.693 0.648 0.8887 0.3244 0.3239 Baa -0.4277 30.947 11.043 10.323 0.0780 0.7558 0.6501 16 O(17) Bbb -0.3627 26.245 9.365 8.754 0.8412 0.3002 -0.4498 Bcc 0.7904 -57.192 -20.408 -19.077 0.5351 -0.5820 0.6123 Baa -0.8953 64.784 23.116 21.610 0.6176 0.7857 0.0364 17 O(17) Bbb -0.8849 64.028 22.847 21.357 -0.4737 0.3346 0.8147 Bcc 1.7802 -128.812 -45.963 -42.967 0.6279 -0.5204 0.5788 Baa -0.1109 -59.159 -21.109 -19.733 -0.1700 0.1558 0.9731 18 H(1) Bbb -0.0977 -52.135 -18.603 -17.390 0.5660 0.8237 -0.0330 Bcc 0.2086 111.293 39.712 37.123 0.8067 -0.5452 0.2282 Baa -0.4273 30.921 11.033 10.314 -0.6450 -0.3185 0.6946 19 O(17) Bbb -0.3636 26.313 9.389 8.777 0.0045 0.9074 0.4202 Bcc 0.7910 -57.235 -20.423 -19.091 0.7642 -0.2742 0.5838 Baa -0.8956 64.808 23.125 21.618 0.5259 0.8424 -0.1174 20 O(17) Bbb -0.8851 64.048 22.854 21.364 -0.4232 0.3789 0.8230 Bcc 1.7808 -128.856 -45.979 -42.982 0.7378 -0.3831 0.5558 --------------------------------------------------------------------------------- 1\1\GINC-NODE378\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,0.6657089904,2.3183779195,-0.1795905291\H,0.4612504843,2 .3922539231,-1.2480196286\H,-0.0971294119,2.8732415574,0.3617108981\H, 1.6303500869,2.7806833028,0.0204344484\C,0.6985699904,0.8732193337,0.2 723533036\H,0.7989087514,0.7972414186,1.3581728205\C,-0.5095510929,0.0 652191531,-0.1858571659\H,-0.5030500837,-0.0098772524,-1.277656917\C,- 1.8342839492,0.6190790135,0.31326125\H,-1.9296154854,1.6425520577,-0.0 485658882\H,-1.8082442351,0.6691374664,1.4046376411\C,-3.0344569144,-0 .1967493736,-0.15163857\H,-2.9891118486,-1.2173734758,0.2221579642\H,- 3.9602951785,0.25459902,0.2023275936\H,-3.0761955666,-0.239137723,-1.2 408767176\O,1.9172040917,0.3360117868,-0.2986385117\O,2.287683766,-0.8 04961116,0.337020091\H,1.4914341728,-1.5865999766,-0.0287627282\O,-0.4 362670306,-1.2850594971,0.3286981358\O,0.4565674632,-2.0242585381,-0.3 780734901\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8321578\S2=0.758 428\S2-1=0.\S2A=0.750037\RMSD=7.561e-09\RMSF=6.588e-06\Dipole=-0.96662 96,1.311328,0.0545172\Quadrupole=-1.5489073,0.3547812,1.1941261,0.1920 475,0.4945872,0.4323347\PG=C01 [X(C5H11O4)]\\@ IF I HAVE SEEN FARTHER, IT IS BY STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON Job cpu time: 3 days 20 hours 22 minutes 22.3 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 17:00:51 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-ss-avtz-16ooh-ts080.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.6657089904,2.3183779195,-0.1795905291 H,0,0.4612504843,2.3922539231,-1.2480196286 H,0,-0.0971294119,2.8732415574,0.3617108981 H,0,1.6303500869,2.7806833028,0.0204344484 C,0,0.6985699904,0.8732193337,0.2723533036 H,0,0.7989087514,0.7972414186,1.3581728205 C,0,-0.5095510929,0.0652191531,-0.1858571659 H,0,-0.5030500837,-0.0098772524,-1.277656917 C,0,-1.8342839492,0.6190790135,0.31326125 H,0,-1.9296154854,1.6425520577,-0.0485658882 H,0,-1.8082442351,0.6691374664,1.4046376411 C,0,-3.0344569144,-0.1967493736,-0.15163857 H,0,-2.9891118486,-1.2173734758,0.2221579642 H,0,-3.9602951785,0.25459902,0.2023275936 H,0,-3.0761955666,-0.239137723,-1.2408767176 O,0,1.9172040917,0.3360117868,-0.2986385117 O,0,2.287683766,-0.804961116,0.337020091 H,0,1.4914341728,-1.5865999766,-0.0287627282 O,0,-0.4362670306,-1.2850594971,0.3286981358 O,0,0.4565674632,-2.0242585381,-0.3780734901 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0876 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0882 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5145 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0931 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5239 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.449 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0944 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5201 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4469 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0928 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5239 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0879 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0909 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3576 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.1742 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.1767 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3576 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.7612 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5151 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.1698 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.2721 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.7025 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.3464 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.3913 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 113.5154 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 104.7389 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.5478 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 106.7659 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 110.5892 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.368 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.513 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 110.3485 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.9613 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 106.8851 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 105.5096 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.024 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.8945 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.0243 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.8972 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.4282 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.3629 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.3844 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.3954 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.8282 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.2136 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.9528 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.9445 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 110.8899 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 103.2111 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 159.4684 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 110.8737 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 102.7874 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -174.0573 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -49.8393 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 70.8935 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -53.0556 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 71.1625 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -168.1047 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 66.1484 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -169.6335 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -48.9007 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 65.0861 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -59.4188 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -177.608 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -169.7026 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 65.7925 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -52.3966 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -52.2913 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -176.7963 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 65.0146 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 161.5019 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 43.2633 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -75.8453 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 58.7599 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -56.9892 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) 179.9812 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -64.8799 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 179.371 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 56.3414 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) 179.7096 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) 63.9605 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) -59.0691 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) -76.8006 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) 42.0298 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) 160.2081 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 61.5736 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -178.1805 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -58.634 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -178.0028 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -57.7569 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 61.7895 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -60.6377 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 59.6083 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 179.1547 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 71.9218 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) -34.7838 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) -33.2796 calculate D2E/DX2 analytically ! ! D46 D(7,19,20,18) 72.3772 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 0.665709 2.318378 -0.179591 2 1 0 0.461250 2.392254 -1.248020 3 1 0 -0.097129 2.873242 0.361711 4 1 0 1.630350 2.780683 0.020434 5 6 0 0.698570 0.873219 0.272353 6 1 0 0.798909 0.797241 1.358173 7 6 0 -0.509551 0.065219 -0.185857 8 1 0 -0.503050 -0.009877 -1.277657 9 6 0 -1.834284 0.619079 0.313261 10 1 0 -1.929615 1.642552 -0.048566 11 1 0 -1.808244 0.669137 1.404638 12 6 0 -3.034457 -0.196749 -0.151639 13 1 0 -2.989112 -1.217373 0.222158 14 1 0 -3.960295 0.254599 0.202328 15 1 0 -3.076196 -0.239138 -1.240877 16 8 0 1.917204 0.336012 -0.298639 17 8 0 2.287684 -0.804961 0.337020 18 1 0 1.491434 -1.586600 -0.028763 19 8 0 -0.436267 -1.285059 0.328698 20 8 0 0.456567 -2.024259 -0.378073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090322 0.000000 3 H 1.087568 1.770415 0.000000 4 H 1.088241 1.768233 1.763299 0.000000 5 C 1.514535 2.162249 2.154347 2.137778 0.000000 6 H 2.167098 3.074137 2.470951 2.532761 1.093089 7 C 2.541260 2.736007 2.890487 3.463449 1.523935 8 H 2.827104 2.588627 3.341358 3.744819 2.150879 9 C 3.062758 3.294120 2.846279 4.094138 2.545901 10 H 2.685073 2.777946 2.245201 3.738109 2.757213 11 H 3.369008 3.893113 2.978873 4.265979 2.758230 12 C 4.474134 4.486085 4.279751 5.536708 3.906417 13 H 5.101045 5.205366 5.011603 6.112657 4.239351 14 H 5.079858 5.120854 4.669769 6.137548 4.700279 15 H 4.655004 4.408832 4.596741 5.732521 4.216166 16 O 2.347379 2.692444 3.306227 2.482038 1.449032 17 O 3.557096 4.008790 4.383733 3.659120 2.312089 18 H 3.994174 4.287090 4.750388 4.369769 2.601925 19 O 3.802298 4.100513 4.172238 4.571236 2.439098 20 O 4.352198 4.501379 4.983911 4.962262 2.979429 6 7 8 9 10 6 H 0.000000 7 C 2.152197 0.000000 8 H 3.048629 1.094399 0.000000 9 C 2.838536 1.520131 2.167669 0.000000 10 H 3.184071 2.126831 2.505250 1.089727 0.000000 11 H 2.610712 2.140326 3.059297 1.092834 1.753302 12 C 4.238188 2.538690 2.776843 1.523851 2.148099 13 H 4.438277 2.821301 3.144518 2.171286 3.061862 14 H 4.927521 3.477670 3.769993 2.159879 2.472452 15 H 4.779704 2.791660 2.583600 2.166616 2.505396 16 O 2.051424 2.444420 2.633581 3.811589 4.070332 17 O 2.413764 2.975758 3.320773 4.361086 4.891279 18 H 2.843568 2.599447 2.832624 4.005297 4.704402 19 O 2.630866 1.446855 2.052054 2.362294 3.308070 20 O 3.330557 2.310032 2.405795 3.565554 4.387248 11 12 13 14 15 11 H 0.000000 12 C 2.162257 0.000000 13 H 2.520244 1.087867 0.000000 14 H 2.499743 1.089121 1.763602 0.000000 15 H 3.071060 1.090861 1.762101 1.763022 0.000000 16 O 4.109877 4.982408 5.172637 5.899372 5.113966 17 O 4.482120 5.379023 5.294133 6.338616 5.619708 18 H 4.246277 4.736082 4.502731 5.758886 4.914073 19 O 2.618941 2.857575 2.555963 3.847765 3.244494 20 O 3.944846 3.946937 3.589436 5.003872 4.051111 16 17 18 19 20 16 O 0.000000 17 O 1.357622 0.000000 18 H 1.987599 1.174210 0.000000 19 O 2.925790 2.765949 1.983617 0.000000 20 O 2.776805 2.313230 1.176653 1.357606 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 -0.658474 2.318298 0.185031 2 1 0 -0.451562 2.389651 1.253159 3 1 0 0.105794 2.870511 -0.356964 4 1 0 -1.621406 2.785264 -0.012384 5 6 0 -0.698778 0.873980 -0.268992 6 1 0 -0.801616 0.800080 -1.354721 7 6 0 0.506578 0.059835 0.185609 8 1 0 0.501905 -0.016863 1.277307 9 6 0 1.832812 0.608437 -0.315324 10 1 0 1.933497 1.630927 0.047832 11 1 0 1.804833 0.660244 -1.406571 12 6 0 3.030198 -0.213509 0.145971 13 1 0 2.979488 -1.233358 -0.229250 14 1 0 3.957367 0.234172 -0.209168 15 1 0 3.073907 -0.257714 1.235060 16 8 0 -1.918697 0.341442 0.303628 17 8 0 -2.295603 -0.796891 -0.332986 18 1 0 -1.502177 -1.582672 0.030049 19 8 0 0.426156 -1.289328 -0.330804 20 8 0 -0.468612 -2.025533 0.376646 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1833914 1.3295018 0.8818228 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 515.9020394864 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 = 515.8901651554 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-ts080.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 = 0.7584 S= 0.5042 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) = -497.832157764 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, 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 0.78670622D+02 **** Warning!!: The largest beta MO coefficient is 0.77179520D+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= 1.04D+02 6.23D+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= 2.11D+01 4.16D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.99D+00 2.17D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 3.64D-02 2.93D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 5.53D-04 3.29D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 7.10D-06 2.33D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 8.88D-08 2.22D-05. 42 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 9.31D-10 2.03D-06. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 9.11D-12 1.97D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.08D-13 1.83D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.16D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 471 with 63 vectors. Isotropic polarizability for W= 0.000000 96.50 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 -- -19.35031 -19.35014 -19.32860 -19.32857 -10.36471 Alpha occ. eigenvalues -- -10.36224 -10.30724 -10.30116 -10.28539 -1.29391 Alpha occ. eigenvalues -- -1.26628 -1.03898 -0.98409 -0.90540 -0.86312 Alpha occ. eigenvalues -- -0.79905 -0.73591 -0.70024 -0.66881 -0.63277 Alpha occ. eigenvalues -- -0.61666 -0.58262 -0.55854 -0.55081 -0.54333 Alpha occ. eigenvalues -- -0.52868 -0.50116 -0.49561 -0.49447 -0.46944 Alpha occ. eigenvalues -- -0.46213 -0.44793 -0.43986 -0.38794 -0.38424 Alpha occ. eigenvalues -- -0.37774 -0.36412 Alpha virt. eigenvalues -- 0.02549 0.03375 0.03609 0.04435 0.05279 Alpha virt. eigenvalues -- 0.05675 0.05968 0.06231 0.06484 0.07942 Alpha virt. eigenvalues -- 0.08006 0.10022 0.10800 0.11006 0.11439 Alpha virt. eigenvalues -- 0.11569 0.11628 0.12232 0.12557 0.13290 Alpha virt. eigenvalues -- 0.13738 0.14135 0.14279 0.14579 0.15288 Alpha virt. eigenvalues -- 0.15448 0.16057 0.16374 0.16453 0.17318 Alpha virt. eigenvalues -- 0.17815 0.19302 0.19665 0.20291 0.20380 Alpha virt. eigenvalues -- 0.21026 0.21353 0.21994 0.22282 0.22729 Alpha virt. eigenvalues -- 0.23278 0.23776 0.24497 0.25026 0.25796 Alpha virt. eigenvalues -- 0.26136 0.26344 0.26823 0.27198 0.27607 Alpha virt. eigenvalues -- 0.28372 0.28826 0.29505 0.30161 0.30842 Alpha virt. eigenvalues -- 0.31280 0.31718 0.31935 0.32498 0.33438 Alpha virt. eigenvalues -- 0.33921 0.34333 0.34675 0.35772 0.36020 Alpha virt. eigenvalues -- 0.36286 0.37075 0.37363 0.37972 0.38125 Alpha virt. eigenvalues -- 0.38471 0.38612 0.38875 0.39331 0.39535 Alpha virt. eigenvalues -- 0.40794 0.40899 0.41822 0.42120 0.42503 Alpha virt. eigenvalues -- 0.42962 0.43418 0.44003 0.44230 0.45011 Alpha virt. eigenvalues -- 0.45191 0.45826 0.46062 0.46574 0.47062 Alpha virt. eigenvalues -- 0.47301 0.47823 0.48757 0.49745 0.50182 Alpha virt. eigenvalues -- 0.50616 0.51291 0.51749 0.52148 0.53131 Alpha virt. eigenvalues -- 0.53494 0.53827 0.54876 0.55082 0.55460 Alpha virt. eigenvalues -- 0.55613 0.56246 0.57175 0.58551 0.58691 Alpha virt. eigenvalues -- 0.59154 0.60530 0.60819 0.61200 0.61565 Alpha virt. eigenvalues -- 0.62021 0.62447 0.62816 0.63555 0.64356 Alpha virt. eigenvalues -- 0.64975 0.65483 0.66986 0.67817 0.69040 Alpha virt. eigenvalues -- 0.70868 0.71017 0.71842 0.72005 0.72854 Alpha virt. eigenvalues -- 0.74057 0.75290 0.75674 0.76871 0.77232 Alpha virt. eigenvalues -- 0.77689 0.78160 0.79035 0.79810 0.80653 Alpha virt. eigenvalues -- 0.80887 0.81834 0.82381 0.82614 0.83651 Alpha virt. eigenvalues -- 0.84492 0.85079 0.85606 0.85998 0.86132 Alpha virt. eigenvalues -- 0.86600 0.87385 0.87903 0.88215 0.89240 Alpha virt. eigenvalues -- 0.89744 0.90326 0.91007 0.91798 0.92087 Alpha virt. eigenvalues -- 0.93070 0.93527 0.93967 0.94882 0.96104 Alpha virt. eigenvalues -- 0.96353 0.97004 0.97741 0.98149 0.98635 Alpha virt. eigenvalues -- 0.98809 0.99510 1.00346 1.00682 1.00957 Alpha virt. eigenvalues -- 1.02324 1.03707 1.04107 1.04695 1.05056 Alpha virt. eigenvalues -- 1.05536 1.06420 1.06945 1.07416 1.08511 Alpha virt. eigenvalues -- 1.08991 1.09876 1.10495 1.10847 1.11905 Alpha virt. eigenvalues -- 1.12288 1.13091 1.14137 1.14414 1.14831 Alpha virt. eigenvalues -- 1.16157 1.17143 1.17375 1.19038 1.19646 Alpha virt. eigenvalues -- 1.20291 1.20915 1.21676 1.21770 1.22555 Alpha virt. eigenvalues -- 1.24347 1.24853 1.26088 1.26451 1.26664 Alpha virt. eigenvalues -- 1.27114 1.28069 1.28956 1.29584 1.31117 Alpha virt. eigenvalues -- 1.32389 1.33014 1.33719 1.34880 1.35786 Alpha virt. eigenvalues -- 1.36480 1.37497 1.37998 1.38526 1.39425 Alpha virt. eigenvalues -- 1.40075 1.41821 1.42566 1.43188 1.43682 Alpha virt. eigenvalues -- 1.44854 1.45191 1.45615 1.47235 1.47350 Alpha virt. eigenvalues -- 1.47966 1.48745 1.49280 1.50657 1.51240 Alpha virt. eigenvalues -- 1.52002 1.53077 1.53430 1.53530 1.54337 Alpha virt. eigenvalues -- 1.56181 1.56235 1.56472 1.57715 1.58583 Alpha virt. eigenvalues -- 1.58967 1.59790 1.59949 1.60582 1.61489 Alpha virt. eigenvalues -- 1.62287 1.62493 1.63481 1.64220 1.64906 Alpha virt. eigenvalues -- 1.65776 1.67167 1.68577 1.69241 1.69626 Alpha virt. eigenvalues -- 1.70478 1.71480 1.71962 1.72827 1.73824 Alpha virt. eigenvalues -- 1.73978 1.74372 1.75443 1.75663 1.77375 Alpha virt. eigenvalues -- 1.77989 1.78948 1.79371 1.80845 1.81133 Alpha virt. eigenvalues -- 1.81766 1.82601 1.83239 1.84141 1.84737 Alpha virt. eigenvalues -- 1.85045 1.85915 1.87119 1.88430 1.89196 Alpha virt. eigenvalues -- 1.90088 1.91069 1.91853 1.93058 1.94750 Alpha virt. eigenvalues -- 1.96132 1.96491 1.98759 1.99714 2.00540 Alpha virt. eigenvalues -- 2.01681 2.02061 2.02537 2.03772 2.06112 Alpha virt. eigenvalues -- 2.07410 2.08672 2.09300 2.10754 2.11980 Alpha virt. eigenvalues -- 2.13440 2.14467 2.14989 2.15529 2.16226 Alpha virt. eigenvalues -- 2.16845 2.17917 2.19420 2.21104 2.21467 Alpha virt. eigenvalues -- 2.22470 2.22497 2.24674 2.24825 2.26387 Alpha virt. eigenvalues -- 2.27427 2.28015 2.29331 2.30933 2.31863 Alpha virt. eigenvalues -- 2.33749 2.34520 2.36746 2.37271 2.38277 Alpha virt. eigenvalues -- 2.38968 2.40206 2.43550 2.44345 2.46847 Alpha virt. eigenvalues -- 2.47087 2.49033 2.49912 2.50245 2.51068 Alpha virt. eigenvalues -- 2.53168 2.55747 2.57395 2.58019 2.61264 Alpha virt. eigenvalues -- 2.62587 2.64339 2.66658 2.69627 2.69859 Alpha virt. eigenvalues -- 2.71500 2.73486 2.73923 2.76447 2.77773 Alpha virt. eigenvalues -- 2.79788 2.80517 2.82977 2.84430 2.88793 Alpha virt. eigenvalues -- 2.89603 2.90984 2.91469 2.93135 2.95342 Alpha virt. eigenvalues -- 2.98407 2.99661 3.02233 3.03247 3.07170 Alpha virt. eigenvalues -- 3.08513 3.09617 3.11428 3.13454 3.13663 Alpha virt. eigenvalues -- 3.15900 3.16771 3.17524 3.20080 3.23133 Alpha virt. eigenvalues -- 3.24834 3.25314 3.27018 3.27692 3.29009 Alpha virt. eigenvalues -- 3.29949 3.30842 3.32256 3.32901 3.35342 Alpha virt. eigenvalues -- 3.36762 3.37900 3.40368 3.41282 3.43097 Alpha virt. eigenvalues -- 3.43701 3.45087 3.45745 3.47579 3.48769 Alpha virt. eigenvalues -- 3.49439 3.51423 3.51819 3.53534 3.54987 Alpha virt. eigenvalues -- 3.55589 3.56730 3.58420 3.59350 3.60186 Alpha virt. eigenvalues -- 3.60548 3.63268 3.63822 3.65288 3.66793 Alpha virt. eigenvalues -- 3.67880 3.69486 3.71348 3.71619 3.72298 Alpha virt. eigenvalues -- 3.74193 3.74668 3.76352 3.77123 3.78997 Alpha virt. eigenvalues -- 3.80196 3.83098 3.83386 3.85133 3.85763 Alpha virt. eigenvalues -- 3.86649 3.90318 3.91305 3.93701 3.95129 Alpha virt. eigenvalues -- 3.96848 3.97427 3.99577 4.00237 4.01195 Alpha virt. eigenvalues -- 4.02596 4.03049 4.04160 4.05355 4.07193 Alpha virt. eigenvalues -- 4.08151 4.09489 4.10585 4.11638 4.12903 Alpha virt. eigenvalues -- 4.13745 4.15545 4.16119 4.17157 4.18226 Alpha virt. eigenvalues -- 4.20016 4.21036 4.24227 4.24835 4.26136 Alpha virt. eigenvalues -- 4.30727 4.30919 4.31925 4.32444 4.33937 Alpha virt. eigenvalues -- 4.36340 4.37306 4.38467 4.42217 4.42744 Alpha virt. eigenvalues -- 4.43496 4.44662 4.46985 4.48715 4.50375 Alpha virt. eigenvalues -- 4.50441 4.54975 4.55898 4.56287 4.58455 Alpha virt. eigenvalues -- 4.59185 4.60237 4.61449 4.62763 4.64849 Alpha virt. eigenvalues -- 4.65312 4.67567 4.68470 4.68835 4.71972 Alpha virt. eigenvalues -- 4.72837 4.74904 4.77058 4.78242 4.80914 Alpha virt. eigenvalues -- 4.82796 4.84598 4.86305 4.87101 4.89120 Alpha virt. eigenvalues -- 4.90583 4.92095 4.93767 4.95487 4.95862 Alpha virt. eigenvalues -- 4.97486 4.99113 5.01409 5.01894 5.03828 Alpha virt. eigenvalues -- 5.05372 5.06910 5.07062 5.09623 5.10040 Alpha virt. eigenvalues -- 5.11747 5.12128 5.16216 5.17301 5.18639 Alpha virt. eigenvalues -- 5.19918 5.21087 5.21835 5.25071 5.26980 Alpha virt. eigenvalues -- 5.28304 5.31177 5.33418 5.35663 5.38412 Alpha virt. eigenvalues -- 5.40910 5.42585 5.44769 5.47165 5.51108 Alpha virt. eigenvalues -- 5.52304 5.53371 5.56438 5.58533 5.60853 Alpha virt. eigenvalues -- 5.61694 5.67726 5.69449 5.72455 5.74009 Alpha virt. eigenvalues -- 5.75762 5.77864 5.82003 5.85193 5.88324 Alpha virt. eigenvalues -- 5.93155 5.94123 5.95511 5.96144 5.98439 Alpha virt. eigenvalues -- 6.01626 6.02559 6.06042 6.07128 6.16341 Alpha virt. eigenvalues -- 6.19666 6.23958 6.26333 6.27593 6.28804 Alpha virt. eigenvalues -- 6.37221 6.39926 6.40839 6.44252 6.48024 Alpha virt. eigenvalues -- 6.50399 6.51770 6.53358 6.55925 6.57081 Alpha virt. eigenvalues -- 6.58701 6.61718 6.63925 6.65570 6.65930 Alpha virt. eigenvalues -- 6.69595 6.72764 6.75713 6.78082 6.87709 Alpha virt. eigenvalues -- 6.89172 6.92812 6.94425 6.97652 6.98663 Alpha virt. eigenvalues -- 7.03559 7.05519 7.06056 7.08680 7.11630 Alpha virt. eigenvalues -- 7.12434 7.13729 7.14493 7.17099 7.20096 Alpha virt. eigenvalues -- 7.32479 7.34122 7.38544 7.39603 7.46089 Alpha virt. eigenvalues -- 7.49551 7.53360 7.61353 7.80438 7.83800 Alpha virt. eigenvalues -- 7.91880 7.97960 8.09392 8.40648 8.44499 Alpha virt. eigenvalues -- 8.61777 14.11764 14.81296 15.14006 15.35047 Alpha virt. eigenvalues -- 17.39377 17.46980 17.71725 18.09872 18.98620 Beta occ. eigenvalues -- -19.34622 -19.34604 -19.31875 -19.31872 -10.36474 Beta occ. eigenvalues -- -10.36229 -10.30727 -10.30118 -10.28537 -1.27820 Beta occ. eigenvalues -- -1.25050 -1.02335 -0.96414 -0.89970 -0.85928 Beta occ. eigenvalues -- -0.79640 -0.73307 -0.69757 -0.65006 -0.62520 Beta occ. eigenvalues -- -0.59966 -0.57867 -0.55061 -0.54361 -0.52059 Beta occ. eigenvalues -- -0.51123 -0.49582 -0.49380 -0.47813 -0.46491 Beta occ. eigenvalues -- -0.45405 -0.44545 -0.43864 -0.37666 -0.37184 Beta occ. eigenvalues -- -0.33498 Beta virt. eigenvalues -- -0.09954 0.02550 0.03382 0.03599 0.04436 Beta virt. eigenvalues -- 0.05275 0.05676 0.05991 0.06224 0.06480 Beta virt. eigenvalues -- 0.07950 0.08019 0.10049 0.10839 0.11065 Beta virt. eigenvalues -- 0.11523 0.11601 0.11862 0.12277 0.12652 Beta virt. eigenvalues -- 0.13369 0.13834 0.14202 0.14504 0.14781 Beta virt. eigenvalues -- 0.15409 0.15514 0.16075 0.16451 0.16667 Beta virt. eigenvalues -- 0.17350 0.17863 0.19367 0.19737 0.20395 Beta virt. eigenvalues -- 0.20506 0.21174 0.21531 0.22008 0.22352 Beta virt. eigenvalues -- 0.22840 0.23322 0.23910 0.24539 0.25037 Beta virt. eigenvalues -- 0.25904 0.26166 0.26402 0.26867 0.27249 Beta virt. eigenvalues -- 0.27628 0.28420 0.28850 0.29541 0.30227 Beta virt. eigenvalues -- 0.30920 0.31315 0.31792 0.32009 0.32581 Beta virt. eigenvalues -- 0.33488 0.33945 0.34365 0.34729 0.35795 Beta virt. eigenvalues -- 0.36085 0.36331 0.37131 0.37378 0.38110 Beta virt. eigenvalues -- 0.38247 0.38509 0.38754 0.39069 0.39419 Beta virt. eigenvalues -- 0.39695 0.40838 0.41035 0.41995 0.42149 Beta virt. eigenvalues -- 0.42536 0.43028 0.43450 0.44039 0.44366 Beta virt. eigenvalues -- 0.45102 0.45210 0.46057 0.46118 0.46739 Beta virt. eigenvalues -- 0.47149 0.47368 0.47945 0.48810 0.49797 Beta virt. eigenvalues -- 0.50247 0.50687 0.51431 0.51782 0.52416 Beta virt. eigenvalues -- 0.53234 0.53564 0.53855 0.54918 0.55133 Beta virt. eigenvalues -- 0.55488 0.55670 0.56271 0.57225 0.58616 Beta virt. eigenvalues -- 0.58728 0.59211 0.60564 0.60941 0.61241 Beta virt. eigenvalues -- 0.61647 0.62084 0.62534 0.62925 0.63617 Beta virt. eigenvalues -- 0.64401 0.65043 0.65560 0.67048 0.67839 Beta virt. eigenvalues -- 0.69090 0.70922 0.71046 0.71891 0.72085 Beta virt. eigenvalues -- 0.72917 0.74121 0.75320 0.75726 0.76900 Beta virt. eigenvalues -- 0.77251 0.77739 0.78271 0.79061 0.79916 Beta virt. eigenvalues -- 0.80676 0.81002 0.81890 0.82467 0.82727 Beta virt. eigenvalues -- 0.83701 0.84515 0.85123 0.85653 0.86041 Beta virt. eigenvalues -- 0.86216 0.86634 0.87433 0.87952 0.88324 Beta virt. eigenvalues -- 0.89280 0.89766 0.90392 0.91060 0.91854 Beta virt. eigenvalues -- 0.92147 0.93146 0.93559 0.94088 0.94943 Beta virt. eigenvalues -- 0.96188 0.96549 0.97067 0.97775 0.98250 Beta virt. eigenvalues -- 0.98715 0.98969 0.99732 1.00420 1.00749 Beta virt. eigenvalues -- 1.01025 1.02365 1.03762 1.04171 1.04773 Beta virt. eigenvalues -- 1.05123 1.05708 1.06448 1.07191 1.07448 Beta virt. eigenvalues -- 1.08557 1.09056 1.09902 1.10556 1.10917 Beta virt. eigenvalues -- 1.11937 1.12345 1.13221 1.14171 1.14459 Beta virt. eigenvalues -- 1.14896 1.16212 1.17179 1.17402 1.19108 Beta virt. eigenvalues -- 1.19756 1.20327 1.20987 1.21696 1.21840 Beta virt. eigenvalues -- 1.22605 1.24394 1.24968 1.26169 1.26498 Beta virt. eigenvalues -- 1.26717 1.27487 1.28112 1.28976 1.29660 Beta virt. eigenvalues -- 1.31156 1.32436 1.33072 1.33746 1.34947 Beta virt. eigenvalues -- 1.35831 1.36590 1.37535 1.38048 1.38698 Beta virt. eigenvalues -- 1.39452 1.40163 1.41923 1.42672 1.43275 Beta virt. eigenvalues -- 1.43736 1.44955 1.45253 1.45681 1.47340 Beta virt. eigenvalues -- 1.47496 1.48087 1.48807 1.49370 1.50771 Beta virt. eigenvalues -- 1.51344 1.52120 1.53160 1.53470 1.53609 Beta virt. eigenvalues -- 1.54398 1.56234 1.56270 1.56511 1.57779 Beta virt. eigenvalues -- 1.58659 1.58996 1.59853 1.59997 1.60677 Beta virt. eigenvalues -- 1.61555 1.62404 1.62537 1.63517 1.64245 Beta virt. eigenvalues -- 1.64977 1.65815 1.67231 1.68636 1.69372 Beta virt. eigenvalues -- 1.69679 1.70547 1.71542 1.72024 1.72929 Beta virt. eigenvalues -- 1.73964 1.74024 1.74512 1.75590 1.75816 Beta virt. eigenvalues -- 1.77425 1.78107 1.79023 1.79469 1.80957 Beta virt. eigenvalues -- 1.81291 1.81925 1.82836 1.83309 1.84278 Beta virt. eigenvalues -- 1.84926 1.85258 1.86075 1.87247 1.88539 Beta virt. eigenvalues -- 1.89267 1.90180 1.91204 1.91908 1.93125 Beta virt. eigenvalues -- 1.94882 1.96235 1.96600 1.98860 1.99819 Beta virt. eigenvalues -- 2.00638 2.01793 2.02380 2.02675 2.04055 Beta virt. eigenvalues -- 2.06210 2.07532 2.08801 2.09413 2.10835 Beta virt. eigenvalues -- 2.12041 2.13491 2.14598 2.15214 2.15849 Beta virt. eigenvalues -- 2.16432 2.17056 2.18039 2.19652 2.21346 Beta virt. eigenvalues -- 2.21707 2.22648 2.22786 2.24930 2.25109 Beta virt. eigenvalues -- 2.26510 2.27636 2.28218 2.29539 2.31206 Beta virt. eigenvalues -- 2.32249 2.34073 2.34782 2.36950 2.37484 Beta virt. eigenvalues -- 2.38499 2.39460 2.40641 2.43844 2.44499 Beta virt. eigenvalues -- 2.47080 2.47510 2.49390 2.50086 2.50562 Beta virt. eigenvalues -- 2.51257 2.53503 2.56278 2.57636 2.58550 Beta virt. eigenvalues -- 2.61638 2.62940 2.64567 2.66974 2.70101 Beta virt. eigenvalues -- 2.70314 2.71807 2.73661 2.74271 2.76856 Beta virt. eigenvalues -- 2.77979 2.80084 2.80898 2.83306 2.84826 Beta virt. eigenvalues -- 2.89181 2.89840 2.91428 2.91806 2.93599 Beta virt. eigenvalues -- 2.95709 2.98755 2.99937 3.02593 3.03509 Beta virt. eigenvalues -- 3.07431 3.08895 3.09926 3.11827 3.13673 Beta virt. eigenvalues -- 3.14016 3.16148 3.17093 3.18152 3.20379 Beta virt. eigenvalues -- 3.23287 3.24934 3.25548 3.27101 3.27890 Beta virt. eigenvalues -- 3.29378 3.30058 3.31077 3.32584 3.33131 Beta virt. eigenvalues -- 3.35687 3.37022 3.38046 3.40492 3.41434 Beta virt. eigenvalues -- 3.43234 3.43808 3.45180 3.45819 3.47697 Beta virt. eigenvalues -- 3.48863 3.49555 3.51500 3.51975 3.53630 Beta virt. eigenvalues -- 3.55054 3.55700 3.56817 3.58506 3.59450 Beta virt. eigenvalues -- 3.60242 3.60642 3.63301 3.63891 3.65345 Beta virt. eigenvalues -- 3.66861 3.67929 3.69517 3.71377 3.71653 Beta virt. eigenvalues -- 3.72350 3.74240 3.74716 3.76405 3.77161 Beta virt. eigenvalues -- 3.79035 3.80247 3.83138 3.83426 3.85187 Beta virt. eigenvalues -- 3.85829 3.86688 3.90429 3.91367 3.93740 Beta virt. eigenvalues -- 3.95160 3.96893 3.97483 3.99644 4.00290 Beta virt. eigenvalues -- 4.01226 4.02625 4.03111 4.04151 4.05376 Beta virt. eigenvalues -- 4.07191 4.08233 4.09576 4.10589 4.11715 Beta virt. eigenvalues -- 4.12896 4.13837 4.15616 4.16153 4.17192 Beta virt. eigenvalues -- 4.18280 4.20065 4.21103 4.24305 4.24842 Beta virt. eigenvalues -- 4.26200 4.30741 4.31047 4.31889 4.32483 Beta virt. eigenvalues -- 4.33996 4.36460 4.37308 4.38549 4.42321 Beta virt. eigenvalues -- 4.43046 4.44197 4.45355 4.47148 4.48819 Beta virt. eigenvalues -- 4.50506 4.50753 4.54997 4.55931 4.56456 Beta virt. eigenvalues -- 4.58480 4.59239 4.60307 4.61493 4.62919 Beta virt. eigenvalues -- 4.65161 4.65565 4.67975 4.68758 4.68909 Beta virt. eigenvalues -- 4.72574 4.72866 4.75168 4.77195 4.78322 Beta virt. eigenvalues -- 4.81090 4.82925 4.84669 4.86386 4.87220 Beta virt. eigenvalues -- 4.89189 4.90709 4.92241 4.93930 4.95583 Beta virt. eigenvalues -- 4.95945 4.97568 4.99185 5.01530 5.01986 Beta virt. eigenvalues -- 5.04015 5.05595 5.07024 5.07197 5.09801 Beta virt. eigenvalues -- 5.10259 5.11862 5.12259 5.16320 5.17367 Beta virt. eigenvalues -- 5.18762 5.19982 5.21155 5.21899 5.25163 Beta virt. eigenvalues -- 5.27071 5.28387 5.31225 5.33506 5.35712 Beta virt. eigenvalues -- 5.38477 5.40955 5.42602 5.44819 5.47204 Beta virt. eigenvalues -- 5.51184 5.52406 5.53454 5.56499 5.58592 Beta virt. eigenvalues -- 5.60954 5.61788 5.67799 5.69932 5.72690 Beta virt. eigenvalues -- 5.74849 5.76340 5.78726 5.82164 5.85582 Beta virt. eigenvalues -- 5.88542 5.93268 5.94365 5.95716 5.96378 Beta virt. eigenvalues -- 5.98497 6.01935 6.02903 6.06205 6.07441 Beta virt. eigenvalues -- 6.17081 6.20646 6.24964 6.26809 6.28539 Beta virt. eigenvalues -- 6.29431 6.37455 6.40717 6.42610 6.45186 Beta virt. eigenvalues -- 6.48444 6.51587 6.51909 6.54791 6.56261 Beta virt. eigenvalues -- 6.57496 6.59546 6.61957 6.65064 6.66171 Beta virt. eigenvalues -- 6.66582 6.70568 6.73603 6.76715 6.79330 Beta virt. eigenvalues -- 6.89668 6.90674 6.95324 6.95789 6.98777 Beta virt. eigenvalues -- 7.00176 7.05825 7.06883 7.08411 7.10084 Beta virt. eigenvalues -- 7.12911 7.13664 7.14419 7.15613 7.18276 Beta virt. eigenvalues -- 7.22023 7.34489 7.35764 7.39700 7.41377 Beta virt. eigenvalues -- 7.47619 7.51269 7.55561 7.63373 7.81150 Beta virt. eigenvalues -- 7.84471 7.93251 7.99265 8.11590 8.41289 Beta virt. eigenvalues -- 8.45065 8.63856 14.13139 14.82531 15.14662 Beta virt. eigenvalues -- 15.35659 17.39382 17.46983 17.71735 18.09877 Beta virt. eigenvalues -- 18.98621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.163745 0.324326 0.315434 0.553172 -0.320459 -0.164566 2 H 0.324326 0.424259 -0.032081 0.002009 0.049918 0.006286 3 H 0.315434 -0.032081 0.393106 -0.031124 0.019053 0.016855 4 H 0.553172 0.002009 -0.031124 0.476943 -0.132065 -0.059808 5 C -0.320459 0.049918 0.019053 -0.132065 6.325875 0.465709 6 H -0.164566 0.006286 0.016855 -0.059808 0.465709 0.653993 7 C 0.104152 -0.026666 0.002369 0.029728 -0.502100 -0.172730 8 H -0.020223 -0.038123 0.011969 -0.001621 -0.126839 -0.015710 9 C -0.004042 0.007816 -0.012874 0.002086 0.088474 -0.008886 10 H -0.015022 -0.004876 -0.001698 -0.001775 -0.019221 0.014368 11 H 0.014966 -0.000675 -0.000928 0.003733 -0.050459 -0.044739 12 C 0.005594 0.003416 -0.000721 -0.000909 -0.037852 0.006895 13 H -0.000637 0.000052 -0.000284 -0.000008 0.005897 0.001595 14 H 0.000820 0.000135 -0.000435 0.000094 0.003495 -0.000664 15 H 0.000451 0.000809 -0.000036 -0.000126 0.004948 0.000935 16 O 0.030477 0.006112 -0.010068 0.045888 -0.098215 -0.098990 17 O -0.018596 -0.004748 0.002349 -0.006364 -0.167383 0.017700 18 H 0.007651 -0.000332 -0.000314 0.000119 0.000966 0.003225 19 O 0.003699 0.002486 0.003671 -0.003431 0.026942 0.042080 20 O -0.007593 -0.002598 0.000788 -0.001165 0.070429 0.008008 7 8 9 10 11 12 1 C 0.104152 -0.020223 -0.004042 -0.015022 0.014966 0.005594 2 H -0.026666 -0.038123 0.007816 -0.004876 -0.000675 0.003416 3 H 0.002369 0.011969 -0.012874 -0.001698 -0.000928 -0.000721 4 H 0.029728 -0.001621 0.002086 -0.001775 0.003733 -0.000909 5 C -0.502100 -0.126839 0.088474 -0.019221 -0.050459 -0.037852 6 H -0.172730 -0.015710 -0.008886 0.014368 -0.044739 0.006895 7 C 6.035640 0.299849 -0.254010 -0.013902 -0.019331 0.040673 8 H 0.299849 0.680561 -0.093693 0.018726 0.009220 -0.034346 9 C -0.254010 -0.093693 5.936778 0.356687 0.494028 -0.035639 10 H -0.013902 0.018726 0.356687 0.420713 -0.045410 -0.018189 11 H -0.019331 0.009220 0.494028 -0.045410 0.506561 -0.046854 12 C 0.040673 -0.034346 -0.035639 -0.018189 -0.046854 5.943945 13 H -0.010162 -0.003058 0.007812 0.002600 -0.011059 0.366990 14 H -0.009177 -0.004235 -0.037639 -0.006921 0.000490 0.439517 15 H -0.005286 -0.021386 0.020741 -0.000504 -0.003165 0.383044 16 O 0.031748 0.033599 -0.005717 0.006852 0.001605 -0.000741 17 O 0.116228 0.004639 -0.019458 -0.001245 -0.001815 0.003152 18 H -0.006035 -0.002304 0.002847 0.000468 -0.001048 0.000617 19 O -0.086153 -0.088585 0.029886 -0.008931 -0.004418 0.015148 20 O -0.173911 0.043825 -0.008004 -0.001197 -0.002751 -0.004310 13 14 15 16 17 18 1 C -0.000637 0.000820 0.000451 0.030477 -0.018596 0.007651 2 H 0.000052 0.000135 0.000809 0.006112 -0.004748 -0.000332 3 H -0.000284 -0.000435 -0.000036 -0.010068 0.002349 -0.000314 4 H -0.000008 0.000094 -0.000126 0.045888 -0.006364 0.000119 5 C 0.005897 0.003495 0.004948 -0.098215 -0.167383 0.000966 6 H 0.001595 -0.000664 0.000935 -0.098990 0.017700 0.003225 7 C -0.010162 -0.009177 -0.005286 0.031748 0.116228 -0.006035 8 H -0.003058 -0.004235 -0.021386 0.033599 0.004639 -0.002304 9 C 0.007812 -0.037639 0.020741 -0.005717 -0.019458 0.002847 10 H 0.002600 -0.006921 -0.000504 0.006852 -0.001245 0.000468 11 H -0.011059 0.000490 -0.003165 0.001605 -0.001815 -0.001048 12 C 0.366990 0.439517 0.383044 -0.000741 0.003152 0.000617 13 H 0.334990 -0.003317 0.006604 -0.000179 0.000378 0.000333 14 H -0.003317 0.368145 0.002368 -0.000420 0.000105 0.000147 15 H 0.006604 0.002368 0.361747 -0.000429 0.000084 -0.000239 16 O -0.000179 -0.000420 -0.000429 8.672660 -0.288283 0.012551 17 O 0.000378 0.000105 0.000084 -0.288283 8.922097 0.055837 18 H 0.000333 0.000147 -0.000239 0.012551 0.055837 0.531777 19 O -0.013341 0.005746 0.001016 0.010622 0.016255 0.013409 20 O 0.001411 -0.000836 -0.002188 0.014188 -0.220561 0.049338 19 20 1 C 0.003699 -0.007593 2 H 0.002486 -0.002598 3 H 0.003671 0.000788 4 H -0.003431 -0.001165 5 C 0.026942 0.070429 6 H 0.042080 0.008008 7 C -0.086153 -0.173911 8 H -0.088585 0.043825 9 C 0.029886 -0.008004 10 H -0.008931 -0.001197 11 H -0.004418 -0.002751 12 C 0.015148 -0.004310 13 H -0.013341 0.001411 14 H 0.005746 -0.000836 15 H 0.001016 -0.002188 16 O 0.010622 0.014188 17 O 0.016255 -0.220561 18 H 0.013409 0.049338 19 O 8.723874 -0.283138 20 O -0.283138 8.948128 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.011394 -0.001388 0.003508 -0.003527 0.021487 0.003576 2 H -0.001388 0.001246 0.001156 -0.001258 -0.012021 0.002267 3 H 0.003508 0.001156 -0.003987 0.002436 0.002488 -0.002186 4 H -0.003527 -0.001258 0.002436 -0.001585 0.000185 0.003018 5 C 0.021487 -0.012021 0.002488 0.000185 0.122188 -0.047346 6 H 0.003576 0.002267 -0.002186 0.003018 -0.047346 0.010136 7 C -0.010722 0.010137 -0.004044 0.001184 -0.093013 0.027781 8 H 0.000717 -0.002236 0.000545 -0.000179 0.033568 -0.005314 9 C -0.002934 -0.000056 0.001669 -0.000332 0.002885 0.001740 10 H 0.000115 0.000344 -0.001153 0.000373 -0.010303 0.001232 11 H -0.000665 -0.000445 0.000777 -0.000266 0.014659 -0.001191 12 C -0.000068 0.000608 -0.000466 0.000054 -0.015460 0.001842 13 H 0.000061 0.000030 -0.000025 0.000000 -0.001147 0.000030 14 H -0.000080 -0.000071 0.000092 0.000026 0.003192 0.000028 15 H 0.000060 0.000048 -0.000020 0.000006 -0.001562 0.000050 16 O -0.002760 0.001580 -0.000289 -0.001043 -0.029180 0.011948 17 O 0.004547 0.000703 -0.000300 0.000989 -0.011658 -0.002942 18 H -0.002892 -0.000132 -0.000031 -0.000174 0.001858 -0.000189 19 O 0.001134 -0.000282 -0.000005 0.000130 -0.010163 0.005522 20 O 0.001497 -0.000441 0.000108 0.000197 0.028231 -0.008127 7 8 9 10 11 12 1 C -0.010722 0.000717 -0.002934 0.000115 -0.000665 -0.000068 2 H 0.010137 -0.002236 -0.000056 0.000344 -0.000445 0.000608 3 H -0.004044 0.000545 0.001669 -0.001153 0.000777 -0.000466 4 H 0.001184 -0.000179 -0.000332 0.000373 -0.000266 0.000054 5 C -0.093013 0.033568 0.002885 -0.010303 0.014659 -0.015460 6 H 0.027781 -0.005314 0.001740 0.001232 -0.001191 0.001842 7 C 0.097460 -0.044979 -0.000205 0.009878 -0.012047 0.022910 8 H -0.044979 0.014081 0.005938 -0.002819 0.002755 -0.004783 9 C -0.000205 0.005938 -0.012030 0.000295 -0.001414 -0.003183 10 H 0.009878 -0.002819 0.000295 -0.000484 0.000278 0.004580 11 H -0.012047 0.002755 -0.001414 0.000278 -0.000619 -0.004631 12 C 0.022910 -0.004783 -0.003183 0.004580 -0.004631 0.008186 13 H 0.001268 -0.000369 -0.000133 0.000142 -0.000378 0.001933 14 H -0.004331 0.001021 0.000710 -0.001782 0.002208 -0.006770 15 H 0.001273 0.000224 0.000021 0.000141 -0.000059 0.000597 16 O -0.003705 0.007359 0.000698 0.000023 -0.000404 -0.000482 17 O 0.026565 -0.010406 0.000690 0.000542 -0.000309 0.002233 18 H 0.002857 0.000347 -0.002766 -0.000152 -0.000162 0.000524 19 O -0.013157 0.007331 0.003927 -0.001118 0.000962 -0.009627 20 O -0.018199 -0.000096 0.005614 -0.000041 0.000905 0.001116 13 14 15 16 17 18 1 C 0.000061 -0.000080 0.000060 -0.002760 0.004547 -0.002892 2 H 0.000030 -0.000071 0.000048 0.001580 0.000703 -0.000132 3 H -0.000025 0.000092 -0.000020 -0.000289 -0.000300 -0.000031 4 H 0.000000 0.000026 0.000006 -0.001043 0.000989 -0.000174 5 C -0.001147 0.003192 -0.001562 -0.029180 -0.011658 0.001858 6 H 0.000030 0.000028 0.000050 0.011948 -0.002942 -0.000189 7 C 0.001268 -0.004331 0.001273 -0.003705 0.026565 0.002857 8 H -0.000369 0.001021 0.000224 0.007359 -0.010406 0.000347 9 C -0.000133 0.000710 0.000021 0.000698 0.000690 -0.002766 10 H 0.000142 -0.001782 0.000141 0.000023 0.000542 -0.000152 11 H -0.000378 0.002208 -0.000059 -0.000404 -0.000309 -0.000162 12 C 0.001933 -0.006770 0.000597 -0.000482 0.002233 0.000524 13 H 0.000721 -0.001272 0.000124 -0.000028 0.000036 0.000095 14 H -0.001272 0.007085 -0.000921 0.000035 0.000001 -0.000044 15 H 0.000124 -0.000921 -0.000286 -0.000037 0.000213 -0.000036 16 O -0.000028 0.000035 -0.000037 0.213233 -0.059667 -0.008896 17 O 0.000036 0.000001 0.000213 -0.059667 0.477648 0.042048 18 H 0.000095 -0.000044 -0.000036 -0.008896 0.042048 -0.143926 19 O -0.000730 0.002049 -0.000012 0.001961 0.012045 -0.007546 20 O 0.000113 -0.000095 0.000204 0.012449 -0.088169 0.038802 19 20 1 C 0.001134 0.001497 2 H -0.000282 -0.000441 3 H -0.000005 0.000108 4 H 0.000130 0.000197 5 C -0.010163 0.028231 6 H 0.005522 -0.008127 7 C -0.013157 -0.018199 8 H 0.007331 -0.000096 9 C 0.003927 0.005614 10 H -0.001118 -0.000041 11 H 0.000962 0.000905 12 C -0.009627 0.001116 13 H -0.000730 0.000113 14 H 0.002049 -0.000095 15 H -0.000012 0.000204 16 O 0.001961 0.012449 17 O 0.012045 -0.088169 18 H -0.007546 0.038802 19 O 0.210477 -0.059625 20 O -0.059625 0.482266 Mulliken charges and spin densities: 1 2 1 C -0.973350 0.000272 2 H 0.282475 -0.000211 3 H 0.324970 0.000273 4 H 0.124624 0.000235 5 C 0.392887 -0.001113 6 H 0.328447 0.001874 7 C 0.619077 -0.003088 8 H 0.347736 0.002706 9 C -0.467193 0.001137 10 H 0.318476 0.000092 11 H 0.202047 -0.000046 12 C -1.029425 -0.000884 13 H 0.313384 0.000470 14 H 0.242581 0.001082 15 H 0.250611 0.000030 16 O -0.363262 0.142796 17 O -0.410372 0.394809 18 H 0.330988 -0.080414 19 O -0.406839 0.143273 20 O -0.427861 0.396709 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.241281 0.000569 5 C 0.721334 0.000760 7 C 0.966813 -0.000382 9 C 0.053330 0.001182 12 C -0.222850 0.000698 16 O -0.363262 0.142796 17 O -0.079384 0.314395 19 O -0.406839 0.143273 20 O -0.427861 0.396709 APT charges: 1 1 C 0.052130 2 H 0.003944 3 H 0.010763 4 H 0.026719 5 C 0.261769 6 H -0.023767 7 C 0.243618 8 H -0.022965 9 C 0.112846 10 H -0.021169 11 H -0.021671 12 C 0.052092 13 H 0.022942 14 H -0.014494 15 H -0.012204 16 O -0.334889 17 O 0.361206 18 H -0.729615 19 O -0.352419 20 O 0.385164 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093555 5 C 0.238001 7 C 0.220654 9 C 0.070006 12 C 0.048337 16 O -0.334889 17 O -0.368409 19 O -0.352419 20 O 0.385164 Electronic spatial extent (au): = 1335.9493 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4717 Y= 3.3221 Z= -0.1385 Tot= 4.1431 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0282 YY= -55.4640 ZZ= -54.3435 XY= -0.2489 XZ= 0.6696 YZ= -0.5857 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0830 YY= 0.4812 ZZ= 1.6018 XY= -0.2489 XZ= 0.6696 YZ= -0.5857 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.3142 YYY= 0.1917 ZZZ= 0.2765 XYY= -8.3781 XXY= -1.6072 XXZ= -1.6753 XZZ= -3.3552 YZZ= -2.0599 YYZ= -0.9324 XYZ= 0.6590 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1013.3090 YYYY= -599.4766 ZZZZ= -110.1111 XXXY= 2.9401 XXXZ= -4.9549 YYYX= 4.2226 YYYZ= 1.8624 ZZZX= 1.3881 ZZZY= 0.0312 XXYY= -253.3317 XXZZ= -184.6104 YYZZ= -119.0026 XXYZ= -4.3337 YYXZ= -0.1162 ZZXY= 1.5459 N-N= 5.158901651554D+02 E-N=-2.198232041629D+03 KE= 4.949833676074D+02 Exact polarizability: 120.018 -14.945 100.376 3.906 -2.956 69.114 Approx polarizability: 109.383 -7.892 102.882 0.532 -0.975 82.595 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00159 -1.79077 -0.63899 -0.59734 2 H(1) -0.00003 -0.12331 -0.04400 -0.04113 3 H(1) -0.00002 -0.09186 -0.03278 -0.03064 4 H(1) 0.00038 1.69435 0.60459 0.56517 5 C(13) 0.00307 3.45669 1.23343 1.15303 6 H(1) 0.00183 8.19594 2.92452 2.73387 7 C(13) 0.00240 2.69647 0.96217 0.89945 8 H(1) 0.00176 7.86145 2.80516 2.62230 9 C(13) -0.00145 -1.63513 -0.58345 -0.54542 10 H(1) -0.00008 -0.37506 -0.13383 -0.12511 11 H(1) -0.00004 -0.15903 -0.05675 -0.05305 12 C(13) 0.00107 1.20337 0.42939 0.40140 13 H(1) 0.00014 0.62039 0.22137 0.20694 14 H(1) 0.00022 0.97945 0.34949 0.32671 15 H(1) -0.00002 -0.09816 -0.03502 -0.03274 16 O(17) 0.02164 -13.12005 -4.68156 -4.37638 17 O(17) -0.01497 9.07446 3.23799 3.02691 18 H(1) -0.02934 -131.15488 -46.79932 -43.74856 19 O(17) 0.02154 -13.05503 -4.65836 -4.35469 20 O(17) -0.01438 8.71928 3.11126 2.90844 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000749 0.003412 -0.004162 2 Atom -0.001136 0.002954 -0.001818 3 Atom -0.000679 0.002468 -0.001789 4 Atom -0.002592 0.005831 -0.003239 5 Atom 0.000770 0.007366 -0.008136 6 Atom -0.000895 0.001304 -0.000410 7 Atom 0.005583 0.003083 -0.008666 8 Atom -0.000876 0.002167 -0.001291 9 Atom 0.001495 0.002174 -0.003669 10 Atom 0.000755 0.001101 -0.001856 11 Atom 0.001171 0.000497 -0.001668 12 Atom 0.004243 -0.001786 -0.002457 13 Atom 0.005753 -0.002583 -0.003170 14 Atom 0.001770 -0.000715 -0.001055 15 Atom 0.002494 -0.001292 -0.001202 16 Atom -0.032880 -0.009302 0.042182 17 Atom 0.161821 -0.169695 0.007874 18 Atom 0.101223 -0.006993 -0.094229 19 Atom 0.284089 -0.283295 -0.000793 20 Atom 0.563203 -0.501314 -0.061889 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001653 0.000018 -0.000298 2 Atom 0.001981 0.001055 0.002195 3 Atom 0.001800 -0.000191 -0.000584 4 Atom 0.000866 0.000200 -0.000165 5 Atom 0.001714 -0.003375 -0.003507 6 Atom 0.003253 -0.004317 -0.006874 7 Atom 0.003975 0.001409 0.003890 8 Atom 0.003561 0.004729 0.006358 9 Atom 0.002875 0.000175 -0.000361 10 Atom 0.002387 0.000115 0.000059 11 Atom 0.002860 -0.002026 -0.002113 12 Atom 0.003033 0.001232 0.000557 13 Atom 0.000605 -0.000693 -0.000091 14 Atom 0.001122 -0.000228 -0.000106 15 Atom 0.001590 0.001554 0.000577 16 Atom -0.362935 0.374554 -0.442838 17 Atom -0.875803 0.968259 -0.802930 18 Atom -0.134356 0.058557 -0.040099 19 Atom -0.255015 0.543669 -0.170757 20 Atom -0.758205 1.093785 -0.566568 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0042 -0.560 -0.200 -0.187 -0.0182 0.0432 0.9989 1 C(13) Bbb 0.0000 -0.005 -0.002 -0.002 0.9024 -0.4295 0.0350 Bcc 0.0042 0.565 0.202 0.189 0.4305 0.9020 -0.0311 Baa -0.0028 -1.470 -0.524 -0.490 -0.2909 -0.2538 0.9225 2 H(1) Bbb -0.0019 -1.021 -0.364 -0.340 0.8868 -0.4334 0.1604 Bcc 0.0047 2.490 0.889 0.831 0.3591 0.8648 0.3511 Baa -0.0019 -1.000 -0.357 -0.333 -0.1115 0.1777 0.9777 3 H(1) Bbb -0.0015 -0.792 -0.283 -0.264 0.9057 -0.3868 0.1736 Bcc 0.0034 1.792 0.639 0.598 0.4091 0.9049 -0.1179 Baa -0.0033 -1.768 -0.631 -0.590 -0.3187 0.0472 0.9467 4 H(1) Bbb -0.0026 -1.391 -0.496 -0.464 0.9425 -0.0904 0.3218 Bcc 0.0059 3.159 1.127 1.054 0.1008 0.9948 -0.0157 Baa -0.0097 -1.307 -0.466 -0.436 0.2768 0.1663 0.9464 5 C(13) Bbb 0.0009 0.117 0.042 0.039 0.9133 -0.3517 -0.2053 Bcc 0.0089 1.190 0.425 0.397 0.2988 0.9212 -0.2492 Baa -0.0068 -3.618 -1.291 -1.207 0.2660 0.5601 0.7846 6 H(1) Bbb -0.0032 -1.703 -0.608 -0.568 0.8576 -0.5092 0.0727 Bcc 0.0100 5.321 1.899 1.775 0.4402 0.6535 -0.6158 Baa -0.0098 -1.321 -0.471 -0.440 -0.0143 -0.2842 0.9587 7 C(13) Bbb 0.0007 0.088 0.031 0.029 -0.6495 0.7316 0.2072 Bcc 0.0092 1.232 0.440 0.411 0.7602 0.6197 0.1950 Baa -0.0069 -3.655 -1.304 -1.219 -0.3966 -0.4192 0.8167 8 H(1) Bbb -0.0032 -1.705 -0.608 -0.569 0.7900 -0.6089 0.0711 Bcc 0.0100 5.360 1.913 1.788 0.4675 0.6734 0.5727 Baa -0.0037 -0.500 -0.178 -0.167 -0.0911 0.1050 0.9903 9 C(13) Bbb -0.0010 -0.135 -0.048 -0.045 0.7427 -0.6553 0.1378 Bcc 0.0047 0.635 0.227 0.212 0.6634 0.7480 -0.0183 Baa -0.0019 -0.994 -0.355 -0.332 -0.0952 0.0567 0.9938 10 H(1) Bbb -0.0015 -0.779 -0.278 -0.260 0.7260 -0.6791 0.1083 Bcc 0.0033 1.774 0.633 0.592 0.6811 0.7318 0.0235 Baa -0.0030 -1.598 -0.570 -0.533 0.1450 0.4226 0.8946 11 H(1) Bbb -0.0020 -1.067 -0.381 -0.356 0.7229 -0.6626 0.1959 Bcc 0.0050 2.665 0.951 0.889 0.6756 0.6183 -0.4016 Baa -0.0031 -0.410 -0.146 -0.137 -0.3662 0.9243 -0.1070 12 C(13) Bbb -0.0027 -0.359 -0.128 -0.120 -0.1912 0.0378 0.9808 Bcc 0.0057 0.769 0.274 0.256 0.9107 0.3797 0.1629 Baa -0.0032 -1.722 -0.614 -0.574 0.0718 0.0732 0.9947 13 H(1) Bbb -0.0026 -1.400 -0.500 -0.467 -0.0774 0.9947 -0.0676 Bcc 0.0059 3.122 1.114 1.041 0.9944 0.0721 -0.0771 Baa -0.0012 -0.614 -0.219 -0.205 -0.3351 0.9164 0.2191 14 H(1) Bbb -0.0011 -0.571 -0.204 -0.190 0.1486 -0.1783 0.9727 Bcc 0.0022 1.185 0.423 0.395 0.9304 0.3585 -0.0764 Baa -0.0019 -0.999 -0.356 -0.333 -0.3119 0.9457 -0.0915 15 H(1) Bbb -0.0018 -0.944 -0.337 -0.315 -0.3360 -0.0197 0.9417 Bcc 0.0036 1.942 0.693 0.648 0.8887 0.3244 0.3239 Baa -0.4277 30.947 11.043 10.323 0.0780 0.7558 0.6501 16 O(17) Bbb -0.3627 26.245 9.365 8.754 0.8412 0.3002 -0.4498 Bcc 0.7904 -57.192 -20.408 -19.077 0.5351 -0.5820 0.6123 Baa -0.8953 64.784 23.117 21.610 0.6176 0.7856 0.0363 17 O(17) Bbb -0.8849 64.028 22.847 21.357 -0.4736 0.3347 0.8147 Bcc 1.7802 -128.812 -45.963 -42.967 0.6279 -0.5204 0.5788 Baa -0.1109 -59.159 -21.109 -19.733 -0.1700 0.1558 0.9731 18 H(1) Bbb -0.0977 -52.135 -18.603 -17.390 0.5660 0.8237 -0.0330 Bcc 0.2086 111.293 39.712 37.123 0.8067 -0.5452 0.2282 Baa -0.4273 30.921 11.033 10.314 -0.6450 -0.3185 0.6946 19 O(17) Bbb -0.3636 26.313 9.389 8.777 0.0045 0.9074 0.4202 Bcc 0.7910 -57.235 -20.423 -19.091 0.7642 -0.2742 0.5838 Baa -0.8956 64.808 23.125 21.618 0.5258 0.8425 -0.1173 20 O(17) Bbb -0.8851 64.048 22.854 21.364 -0.4233 0.3788 0.8230 Bcc 1.7808 -128.856 -45.979 -42.982 0.7378 -0.3831 0.5558 --------------------------------------------------------------------------------- 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 ----2667.2709 -2.4100 -0.0009 -0.0004 0.0005 4.5690 Low frequencies --- 10.2772 82.3429 95.7375 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 27.1814685 13.7485330 4.3226585 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 -- -2667.2709 82.3332 95.7150 Red. masses -- 1.1290 3.6598 2.0611 Frc consts -- 4.7323 0.0146 0.0111 IR Inten -- 8433.6074 0.1473 0.0080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.01 -0.10 0.01 -0.03 0.15 2 1 0.00 0.00 0.00 0.20 0.07 -0.13 0.04 -0.13 0.16 3 1 0.00 -0.01 0.00 -0.04 -0.01 -0.24 -0.01 0.04 0.19 4 1 0.00 0.02 0.00 0.01 -0.01 0.02 0.00 -0.02 0.23 5 6 0.02 0.01 0.00 -0.02 -0.01 -0.02 0.01 0.02 0.01 6 1 -0.01 -0.01 0.01 -0.13 -0.06 -0.01 0.02 0.11 0.01 7 6 0.00 -0.02 0.00 0.00 -0.03 -0.09 0.01 -0.01 -0.03 8 1 0.01 0.01 0.01 -0.01 -0.09 -0.09 0.08 0.05 -0.03 9 6 0.00 0.00 0.00 0.02 -0.04 -0.04 -0.01 -0.07 -0.16 10 1 0.01 0.01 0.00 -0.06 0.03 -0.21 -0.04 0.02 -0.43 11 1 0.00 0.00 0.00 0.13 -0.23 -0.05 -0.02 -0.36 -0.17 12 6 0.00 0.00 0.00 -0.01 0.09 0.25 0.03 0.09 0.04 13 1 -0.01 0.00 0.00 0.03 -0.01 0.51 0.01 -0.04 0.39 14 1 0.00 0.00 0.00 0.02 0.00 0.21 0.00 -0.02 -0.17 15 1 0.00 0.00 0.00 -0.09 0.37 0.27 0.09 0.47 0.06 16 8 -0.02 -0.03 -0.02 0.04 0.01 0.13 -0.01 -0.01 -0.05 17 8 -0.01 0.05 0.01 -0.06 0.02 0.17 0.02 0.01 -0.09 18 1 0.81 -0.54 0.21 -0.01 0.00 0.02 -0.03 0.00 -0.01 19 8 0.02 0.02 -0.02 -0.03 0.00 -0.17 -0.02 -0.03 0.04 20 8 -0.05 -0.01 0.01 0.03 -0.05 -0.15 -0.04 0.02 0.06 4 5 6 A A A Frequencies -- 165.0814 191.9984 220.6850 Red. masses -- 3.4068 1.4559 1.2339 Frc consts -- 0.0547 0.0316 0.0354 IR Inten -- 0.4157 0.0748 0.5143 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 -0.09 0.09 -0.02 0.05 0.01 0.02 -0.02 2 1 0.36 0.09 -0.15 0.53 -0.08 -0.03 0.39 0.09 -0.10 3 1 -0.05 -0.07 -0.34 -0.16 0.05 -0.23 -0.23 0.07 -0.32 4 1 0.04 -0.09 0.09 -0.01 -0.06 0.48 -0.10 -0.07 0.30 5 6 0.03 -0.08 0.05 -0.01 0.01 -0.04 -0.01 0.01 0.02 6 1 0.04 -0.16 0.06 -0.02 0.07 -0.05 -0.01 -0.01 0.02 7 6 0.01 -0.09 0.10 -0.03 -0.02 -0.06 -0.01 0.03 0.04 8 1 0.01 -0.07 0.10 -0.05 -0.01 -0.05 -0.03 0.02 0.04 9 6 -0.05 0.03 0.06 -0.03 0.02 0.00 -0.01 0.02 0.04 10 1 -0.15 0.02 0.08 -0.07 0.01 0.06 0.03 0.01 0.06 11 1 -0.13 0.07 0.06 0.02 0.08 0.00 -0.04 0.04 0.04 12 6 0.12 0.20 -0.08 -0.03 0.03 0.02 -0.05 -0.06 -0.02 13 1 0.26 0.20 -0.10 0.14 0.11 -0.23 -0.33 -0.15 0.27 14 1 0.00 0.37 -0.16 -0.01 0.20 0.30 -0.05 -0.33 -0.36 15 1 0.24 0.18 -0.08 -0.23 -0.23 0.02 0.19 0.22 -0.02 16 8 0.01 -0.01 0.06 -0.03 0.03 -0.06 -0.01 -0.02 0.00 17 8 -0.08 0.09 -0.07 0.02 -0.03 0.02 0.03 -0.01 -0.03 18 1 -0.09 0.03 -0.16 0.01 0.00 0.08 0.03 -0.01 -0.02 19 8 0.04 -0.09 0.10 -0.02 -0.02 -0.02 0.02 0.03 0.01 20 8 -0.15 -0.05 -0.09 0.03 0.00 0.07 0.03 -0.01 -0.02 7 8 9 A A A Frequencies -- 238.7747 300.2397 316.5008 Red. masses -- 2.3486 3.5395 4.9510 Frc consts -- 0.0789 0.1880 0.2922 IR Inten -- 1.4376 1.2413 2.9057 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 0.03 -0.15 -0.04 0.01 -0.06 0.18 -0.07 2 1 -0.13 -0.12 0.08 0.06 -0.04 -0.03 -0.04 0.43 -0.09 3 1 0.28 -0.09 0.23 -0.38 0.15 -0.12 -0.14 0.15 -0.21 4 1 0.20 0.11 -0.16 -0.30 -0.25 0.24 -0.12 0.04 -0.15 5 6 0.02 -0.01 -0.04 0.04 -0.02 -0.04 0.04 0.10 0.13 6 1 0.10 0.03 -0.05 0.04 -0.02 -0.04 0.10 0.05 0.13 7 6 -0.03 -0.06 0.01 0.07 -0.01 -0.06 -0.05 -0.05 0.10 8 1 -0.10 -0.14 0.01 0.02 -0.09 -0.06 -0.01 -0.19 0.08 9 6 -0.04 0.03 0.11 0.15 -0.01 0.10 -0.07 -0.11 0.02 10 1 -0.08 -0.01 0.24 0.10 -0.05 0.25 -0.11 -0.06 -0.10 11 1 -0.05 0.18 0.11 0.23 0.17 0.10 -0.15 -0.21 0.02 12 6 0.04 0.07 -0.03 0.21 -0.01 0.00 0.05 0.05 -0.02 13 1 -0.12 -0.01 0.21 0.17 -0.02 0.03 0.25 0.08 -0.14 14 1 -0.04 -0.05 -0.41 0.16 -0.01 -0.14 -0.03 0.26 0.05 15 1 0.36 0.33 -0.04 0.37 0.02 0.00 0.03 -0.06 -0.02 16 8 -0.07 0.11 -0.13 0.05 -0.06 -0.02 0.05 0.01 0.03 17 8 0.00 -0.04 0.10 -0.09 -0.02 0.00 0.26 0.00 -0.09 18 1 0.01 0.01 0.15 -0.12 -0.02 -0.01 0.00 -0.10 0.20 19 8 -0.06 -0.03 -0.08 -0.14 0.02 -0.11 -0.25 0.01 -0.10 20 8 0.05 -0.06 0.03 -0.08 0.14 0.10 0.02 -0.17 0.06 10 11 12 A A A Frequencies -- 336.0549 389.5436 449.6172 Red. masses -- 3.6793 3.8854 3.9473 Frc consts -- 0.2448 0.3474 0.4701 IR Inten -- 0.8738 4.3829 3.0081 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.05 -0.03 -0.14 0.00 0.04 0.08 0.09 0.03 2 1 0.02 -0.07 0.00 -0.21 -0.18 0.06 0.14 -0.16 0.04 3 1 0.41 -0.26 0.09 -0.27 0.30 0.17 0.20 0.02 0.12 4 1 0.34 0.20 -0.22 -0.27 -0.22 0.13 0.18 0.34 0.15 5 6 -0.02 -0.04 0.00 0.06 0.04 -0.16 -0.08 0.13 -0.18 6 1 -0.15 -0.04 0.02 -0.03 0.11 -0.15 -0.18 0.20 -0.17 7 6 -0.02 0.00 -0.10 -0.02 -0.05 -0.13 -0.11 0.16 -0.04 8 1 -0.02 -0.04 -0.10 -0.13 0.05 -0.12 -0.30 0.37 -0.03 9 6 -0.05 0.12 0.02 -0.05 0.07 0.03 0.05 -0.04 0.04 10 1 -0.09 0.04 0.25 -0.16 0.00 0.28 0.11 -0.03 0.00 11 1 0.03 0.34 0.03 0.05 0.32 0.04 0.09 -0.05 0.04 12 6 -0.12 0.05 0.01 -0.09 0.03 0.00 0.12 -0.01 -0.01 13 1 -0.25 0.03 0.10 -0.22 0.01 0.07 0.19 0.00 -0.04 14 1 -0.07 -0.09 -0.05 -0.07 -0.10 -0.09 0.04 0.09 -0.09 15 1 -0.09 0.13 0.02 -0.04 0.09 0.00 0.24 -0.02 -0.01 16 8 0.10 -0.16 0.14 0.20 0.07 0.03 0.08 -0.12 0.01 17 8 0.06 -0.01 -0.13 0.09 0.13 0.04 -0.03 -0.11 0.04 18 1 -0.05 -0.08 -0.04 -0.02 0.04 0.05 -0.05 -0.16 0.02 19 8 -0.10 0.00 -0.07 0.04 -0.17 0.06 -0.07 0.08 0.14 20 8 -0.05 0.11 0.12 -0.06 -0.12 0.01 -0.07 -0.14 -0.08 13 14 15 A A A Frequencies -- 457.9549 537.2724 593.0362 Red. masses -- 4.6489 3.2877 4.5341 Frc consts -- 0.5744 0.5592 0.9395 IR Inten -- 0.8158 10.0133 4.2276 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.00 0.02 0.16 0.02 0.02 0.27 0.04 2 1 0.01 -0.11 0.01 0.02 0.38 0.00 -0.02 0.41 0.04 3 1 -0.06 0.08 0.04 0.02 0.06 -0.10 0.00 0.26 0.00 4 1 -0.05 -0.25 0.03 0.03 0.13 -0.10 0.01 0.20 -0.06 5 6 0.24 -0.06 -0.01 0.04 0.05 0.12 0.08 0.12 0.00 6 1 0.50 -0.14 -0.04 0.09 0.14 0.11 0.13 0.30 -0.02 7 6 0.07 0.06 0.19 0.13 0.01 -0.05 -0.03 -0.11 -0.02 8 1 0.13 0.04 0.18 0.35 0.01 -0.05 -0.16 -0.23 -0.03 9 6 -0.07 0.07 -0.04 0.14 0.17 -0.10 -0.15 -0.13 0.08 10 1 -0.03 0.12 -0.21 0.09 0.09 0.14 -0.20 -0.11 0.03 11 1 -0.23 -0.13 -0.04 0.23 0.38 -0.09 -0.19 -0.16 0.07 12 6 -0.15 0.04 -0.02 -0.02 0.01 0.01 -0.06 0.01 -0.01 13 1 -0.21 0.06 -0.07 -0.22 0.00 0.07 0.08 0.00 -0.01 14 1 -0.07 -0.03 0.11 0.16 -0.24 0.15 -0.17 0.17 -0.11 15 1 -0.28 -0.02 -0.02 -0.22 0.04 0.02 0.07 0.02 -0.02 16 8 0.20 -0.05 -0.14 -0.08 -0.03 -0.05 0.10 -0.11 -0.05 17 8 -0.07 -0.08 0.10 -0.08 -0.09 0.01 -0.15 -0.10 0.03 18 1 -0.11 -0.10 -0.03 -0.06 -0.06 0.01 0.02 -0.03 -0.22 19 8 -0.13 0.14 0.01 -0.03 -0.11 0.02 0.15 -0.10 -0.05 20 8 -0.06 0.00 -0.06 -0.08 -0.13 0.01 0.03 0.15 0.03 16 17 18 A A A Frequencies -- 689.7135 773.0624 876.6776 Red. masses -- 13.8743 1.3724 1.9810 Frc consts -- 3.8886 0.4832 0.8970 IR Inten -- 1.4917 1.3902 3.6398 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.05 0.09 -0.06 2 1 0.00 -0.10 0.01 -0.01 0.06 0.00 -0.09 -0.44 0.01 3 1 0.00 0.10 0.07 -0.02 -0.01 -0.03 -0.01 0.57 0.35 4 1 -0.01 -0.04 0.05 -0.02 -0.07 -0.03 -0.07 -0.02 0.24 5 6 0.07 0.01 -0.05 0.02 0.00 0.03 0.09 0.02 -0.12 6 1 0.04 -0.05 -0.04 0.03 0.02 0.02 0.00 -0.36 -0.08 7 6 -0.01 0.07 0.04 0.00 -0.02 -0.03 0.06 -0.05 0.07 8 1 -0.09 0.03 0.03 0.14 0.09 -0.02 0.01 -0.06 0.07 9 6 0.01 0.02 0.02 -0.04 -0.10 -0.07 0.01 -0.01 -0.01 10 1 0.04 0.09 -0.17 -0.01 -0.29 0.49 -0.02 -0.03 0.05 11 1 -0.04 -0.16 0.01 -0.01 0.50 -0.04 -0.12 0.06 0.00 12 6 0.00 0.01 0.00 -0.01 -0.02 -0.02 0.00 0.01 -0.02 13 1 -0.07 0.04 -0.07 0.32 -0.14 0.25 -0.02 -0.02 0.06 14 1 0.00 -0.02 -0.02 -0.05 0.16 0.09 0.07 -0.05 0.09 15 1 0.04 -0.07 -0.01 -0.18 0.30 0.01 -0.16 0.08 -0.01 16 8 0.07 -0.05 0.06 0.00 0.00 -0.01 -0.12 -0.02 0.10 17 8 -0.51 0.29 -0.26 -0.01 0.00 0.00 0.02 -0.03 -0.03 18 1 -0.04 -0.07 -0.02 0.01 -0.01 0.00 0.00 0.01 0.00 19 8 -0.08 0.05 -0.05 -0.01 0.08 0.05 -0.01 0.00 -0.01 20 8 0.46 -0.36 0.26 0.03 0.00 -0.02 0.00 0.01 0.00 19 20 21 A A A Frequencies -- 895.1705 953.7004 974.5537 Red. masses -- 1.9163 1.7193 1.8878 Frc consts -- 0.9048 0.9213 1.0564 IR Inten -- 4.7201 13.8833 26.4578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 -0.01 -0.04 0.01 -0.02 0.07 -0.07 0.00 2 1 0.17 -0.22 -0.04 0.07 -0.18 -0.03 -0.11 0.13 0.02 3 1 0.13 -0.21 0.03 0.06 -0.05 0.05 -0.10 0.10 -0.05 4 1 0.10 0.49 0.23 0.03 0.21 0.14 -0.08 -0.42 -0.17 5 6 -0.13 -0.01 -0.02 -0.01 0.00 0.01 0.06 0.05 0.01 6 1 0.03 -0.19 -0.03 0.02 -0.18 0.02 0.04 0.18 0.01 7 6 0.02 0.03 0.15 0.13 0.10 -0.01 -0.05 0.17 0.04 8 1 -0.02 -0.15 0.13 0.34 0.12 -0.01 -0.31 0.06 0.02 9 6 0.00 0.02 -0.03 0.03 -0.08 0.05 0.01 0.04 0.02 10 1 0.20 -0.02 0.05 0.17 -0.09 0.06 0.44 0.03 -0.07 11 1 -0.29 0.15 -0.02 0.26 -0.08 0.05 -0.21 0.01 0.02 12 6 0.04 -0.02 -0.04 -0.15 0.01 0.02 -0.02 -0.05 -0.03 13 1 0.14 -0.11 0.20 0.14 0.05 -0.12 0.33 -0.13 0.17 14 1 0.14 -0.05 0.20 -0.45 0.41 -0.28 -0.10 0.21 0.06 15 1 -0.27 0.20 -0.01 0.24 0.02 0.00 -0.11 0.24 -0.02 16 8 0.08 0.00 -0.05 -0.01 0.01 0.00 -0.04 0.00 0.03 17 8 0.00 0.03 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 18 1 0.01 0.00 -0.01 0.00 0.01 0.07 0.03 0.00 0.00 19 8 0.02 -0.07 -0.07 0.00 -0.04 -0.03 0.03 -0.10 -0.07 20 8 -0.01 0.01 0.02 -0.02 -0.02 0.00 -0.03 0.00 0.02 22 23 24 A A A Frequencies -- 1036.8218 1055.8278 1080.6986 Red. masses -- 2.2496 1.1800 2.4330 Frc consts -- 1.4248 0.7751 1.6742 IR Inten -- 12.0303 51.1683 15.9800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 0.01 0.00 0.01 -0.01 -0.05 -0.11 -0.04 2 1 0.10 0.07 -0.03 -0.01 -0.08 -0.01 0.11 -0.20 -0.07 3 1 0.02 -0.34 -0.17 0.01 0.05 0.04 0.05 -0.30 -0.09 4 1 0.05 0.09 -0.09 -0.01 0.01 0.04 0.05 0.09 -0.02 5 6 0.03 0.12 -0.07 0.01 -0.01 0.02 0.07 0.18 -0.02 6 1 -0.09 0.39 -0.08 0.02 -0.08 0.02 0.10 0.32 -0.03 7 6 0.07 -0.09 0.03 -0.02 0.01 -0.01 0.13 0.09 0.01 8 1 -0.24 -0.11 0.03 0.06 0.03 -0.01 0.33 0.16 0.01 9 6 0.15 -0.09 0.07 -0.03 0.03 -0.02 -0.17 -0.02 -0.01 10 1 0.17 -0.08 0.03 -0.02 0.02 -0.01 -0.47 -0.02 0.09 11 1 0.00 -0.13 0.07 0.03 0.04 -0.03 -0.31 0.09 0.00 12 6 -0.09 0.11 -0.09 0.02 -0.03 0.03 0.09 -0.02 0.05 13 1 -0.21 0.07 0.03 0.08 -0.02 -0.01 -0.10 0.00 -0.01 14 1 0.04 -0.03 0.09 -0.04 0.04 -0.04 0.15 -0.18 0.02 15 1 -0.37 0.18 -0.08 0.12 -0.04 0.02 0.10 -0.19 0.05 16 8 -0.05 -0.01 0.03 -0.01 0.00 -0.01 -0.05 0.00 0.04 17 8 0.02 0.01 0.02 0.03 0.02 0.04 -0.01 -0.02 -0.01 18 1 0.02 -0.02 -0.42 0.11 -0.11 -0.95 0.00 0.03 0.05 19 8 -0.01 0.03 0.01 0.00 0.01 -0.02 0.01 -0.04 -0.03 20 8 0.00 -0.01 0.02 -0.01 -0.03 0.05 -0.01 -0.01 0.01 25 26 27 A A A Frequencies -- 1126.7304 1134.0188 1147.4162 Red. masses -- 2.7050 9.2760 2.5230 Frc consts -- 2.0233 7.0284 1.9571 IR Inten -- 6.8472 16.1803 7.2142 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.03 -0.02 -0.04 -0.08 0.06 0.06 0.10 2 1 0.15 0.09 -0.02 -0.02 -0.37 -0.05 -0.09 0.46 0.10 3 1 0.05 -0.24 -0.07 0.04 0.01 0.08 -0.11 0.13 -0.08 4 1 0.08 0.28 -0.02 -0.05 -0.01 0.13 0.01 -0.12 -0.15 5 6 0.11 0.01 -0.07 -0.05 0.05 0.10 -0.07 -0.15 -0.09 6 1 0.15 0.00 -0.07 -0.11 0.14 0.10 -0.32 -0.16 -0.07 7 6 0.00 -0.12 -0.04 -0.02 -0.11 -0.06 0.15 0.08 -0.03 8 1 -0.06 -0.19 -0.04 0.03 -0.31 -0.07 0.12 0.32 -0.02 9 6 -0.03 0.14 -0.01 0.02 0.04 0.03 -0.05 -0.07 0.09 10 1 0.15 0.17 -0.17 0.08 0.07 -0.10 -0.22 -0.03 0.02 11 1 -0.10 -0.06 -0.03 -0.04 -0.13 0.02 -0.35 -0.11 0.10 12 6 -0.01 -0.11 0.02 -0.02 -0.03 -0.03 0.03 0.02 -0.04 13 1 0.38 -0.14 0.07 0.13 -0.07 0.07 -0.11 -0.02 0.09 14 1 -0.18 0.22 -0.03 -0.04 0.07 0.04 0.14 -0.10 0.12 15 1 0.17 0.10 0.02 -0.06 0.11 -0.02 -0.21 0.04 -0.03 16 8 -0.08 -0.12 -0.01 0.17 0.34 0.14 -0.02 -0.01 -0.02 17 8 0.04 0.09 0.04 -0.10 -0.32 -0.17 0.02 0.03 0.02 18 1 -0.34 0.24 0.26 -0.05 -0.16 0.07 -0.11 0.06 -0.05 19 8 0.08 0.11 -0.02 0.22 0.24 -0.12 0.06 0.07 -0.07 20 8 -0.07 -0.06 0.05 -0.21 -0.16 0.15 -0.07 -0.07 0.06 28 29 30 A A A Frequencies -- 1160.3568 1178.6473 1185.6055 Red. masses -- 3.1517 2.0522 2.3823 Frc consts -- 2.5002 1.6797 1.9730 IR Inten -- 28.6332 8.2745 0.8798 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.09 -0.10 0.03 0.05 0.00 0.00 0.09 2 1 -0.06 -0.38 -0.05 0.22 0.09 -0.02 0.02 0.35 0.05 3 1 0.05 0.17 0.15 0.11 -0.30 -0.02 -0.07 -0.12 -0.15 4 1 -0.07 -0.13 0.15 0.08 0.37 0.04 0.03 -0.03 -0.16 5 6 0.00 0.08 0.15 0.18 -0.09 0.03 0.00 -0.02 -0.14 6 1 0.21 -0.12 0.15 0.31 -0.50 0.04 0.19 -0.05 -0.16 7 6 -0.13 0.09 -0.02 -0.07 0.09 -0.10 -0.07 0.00 0.18 8 1 -0.03 -0.05 -0.03 -0.39 0.18 -0.10 -0.09 0.10 0.18 9 6 0.04 -0.13 0.00 -0.01 -0.04 0.03 0.03 -0.04 -0.16 10 1 -0.03 -0.17 0.14 -0.04 -0.03 0.00 0.02 -0.17 0.22 11 1 0.23 0.06 0.00 0.00 -0.01 0.03 0.33 0.31 -0.14 12 6 0.02 0.10 -0.02 0.03 0.03 -0.03 -0.01 0.04 0.09 13 1 -0.35 0.13 -0.05 -0.12 0.02 0.03 -0.15 0.16 -0.21 14 1 0.18 -0.21 0.02 0.11 -0.09 0.06 -0.07 -0.06 -0.20 15 1 -0.17 -0.09 -0.03 -0.14 0.00 -0.02 0.26 -0.25 0.05 16 8 -0.02 -0.13 -0.09 -0.03 0.06 0.05 -0.01 0.02 0.06 17 8 0.02 0.09 0.06 0.00 -0.04 -0.02 0.00 -0.02 -0.02 18 1 -0.27 0.20 0.17 0.06 -0.02 -0.04 -0.03 0.03 0.03 19 8 0.13 0.05 -0.08 0.00 -0.02 0.00 0.06 0.00 -0.08 20 8 -0.08 -0.06 0.06 0.00 0.01 -0.01 -0.03 -0.01 0.03 31 32 33 A A A Frequencies -- 1280.3615 1321.3956 1335.4280 Red. masses -- 1.3213 1.2233 1.2142 Frc consts -- 1.2762 1.2585 1.2758 IR Inten -- 1.2085 2.0529 3.2047 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 -0.02 0.01 -0.05 -0.02 0.03 -0.03 2 1 -0.02 0.08 0.03 0.02 -0.06 -0.04 0.04 -0.03 -0.03 3 1 -0.06 -0.03 -0.08 0.06 0.06 0.11 0.07 0.02 0.08 4 1 0.02 -0.04 -0.08 0.01 0.13 0.13 -0.03 0.05 0.09 5 6 -0.03 0.03 -0.06 0.03 -0.07 0.03 0.02 -0.08 -0.01 6 1 0.42 -0.12 -0.10 -0.07 0.43 0.02 0.12 0.40 -0.05 7 6 -0.09 -0.01 0.01 -0.01 -0.04 0.06 -0.04 -0.04 -0.03 8 1 0.62 0.04 0.01 -0.19 0.65 0.12 0.33 0.26 -0.01 9 6 -0.03 0.02 0.07 0.01 0.02 0.00 -0.04 -0.01 0.02 10 1 -0.05 0.07 -0.08 -0.32 0.06 0.00 0.67 -0.08 0.01 11 1 0.43 -0.18 0.05 0.34 -0.08 -0.01 -0.28 0.02 0.02 12 6 0.01 -0.01 -0.08 -0.01 -0.03 -0.04 0.02 0.05 0.03 13 1 0.05 -0.10 0.15 0.09 -0.07 0.07 -0.12 0.08 -0.03 14 1 0.10 0.00 0.16 0.00 0.05 0.07 0.07 -0.11 -0.03 15 1 -0.16 0.13 -0.05 -0.05 0.10 -0.03 0.03 -0.15 0.02 16 8 0.00 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 -0.03 -0.02 0.01 0.03 -0.01 -0.01 0.00 19 8 0.00 -0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1351.2858 1393.4657 1417.6987 Red. masses -- 1.2835 1.3916 1.4985 Frc consts -- 1.3808 1.5920 1.7745 IR Inten -- 4.1093 6.8938 13.8164 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 -0.02 0.01 -0.01 -0.03 0.00 -0.01 2 1 -0.06 0.04 -0.01 0.08 0.04 -0.03 0.16 0.05 -0.05 3 1 -0.03 0.15 0.06 0.05 0.02 0.09 0.04 0.04 0.12 4 1 0.03 0.11 0.09 0.00 0.05 0.02 0.03 0.09 -0.04 5 6 -0.06 -0.09 -0.01 0.05 -0.06 -0.02 0.09 -0.06 -0.02 6 1 0.67 0.44 -0.12 -0.36 0.24 0.01 -0.44 0.22 0.02 7 6 0.04 0.06 -0.03 0.05 0.07 0.03 -0.12 0.06 0.03 8 1 -0.17 -0.38 -0.06 -0.09 -0.51 -0.01 0.46 -0.29 0.00 9 6 0.03 -0.02 -0.01 -0.13 -0.01 -0.01 0.09 -0.02 0.00 10 1 -0.25 0.01 0.01 0.22 -0.05 0.01 -0.31 0.05 -0.04 11 1 -0.09 0.03 0.00 0.61 -0.03 -0.02 -0.22 0.07 0.01 12 6 0.00 -0.01 0.01 0.02 0.02 -0.03 0.03 -0.04 0.02 13 1 -0.01 0.00 -0.03 0.01 -0.05 0.14 -0.21 0.04 -0.15 14 1 -0.05 0.05 -0.03 0.12 -0.09 0.07 -0.14 0.22 -0.07 15 1 -0.02 0.04 0.01 -0.03 -0.10 -0.03 -0.15 0.20 0.03 16 8 -0.02 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.04 -0.02 0.01 0.01 0.01 0.03 0.04 0.00 19 8 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.01 0.00 20 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1423.2152 1426.7237 1487.6019 Red. masses -- 1.2818 1.3279 1.0740 Frc consts -- 1.5297 1.5926 1.4003 IR Inten -- 9.3238 8.2487 2.6598 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.13 0.03 -0.01 0.07 0.01 0.00 0.00 -0.01 2 1 -0.01 -0.49 0.07 0.05 -0.24 0.02 -0.07 0.11 0.00 3 1 0.19 -0.43 -0.26 0.10 -0.19 -0.10 0.07 -0.05 0.04 4 1 -0.23 -0.43 -0.12 -0.10 -0.17 -0.08 -0.04 -0.02 0.14 5 6 -0.01 -0.03 -0.01 0.02 -0.04 -0.01 0.01 0.00 -0.01 6 1 0.07 0.09 -0.03 -0.07 0.12 -0.01 -0.01 -0.02 0.00 7 6 0.02 0.00 0.00 -0.04 0.03 0.00 -0.01 0.01 0.00 8 1 -0.07 0.00 0.01 0.12 -0.11 -0.01 0.02 -0.05 -0.01 9 6 -0.02 0.01 0.00 0.06 -0.01 0.00 0.00 0.06 -0.04 10 1 0.00 0.00 0.02 -0.22 0.01 0.02 0.00 -0.19 0.63 11 1 0.08 -0.03 -0.01 -0.15 0.00 0.01 -0.07 -0.65 -0.06 12 6 0.05 -0.03 0.01 -0.11 0.05 -0.03 0.00 -0.01 0.00 13 1 -0.22 0.02 -0.09 0.45 -0.06 0.17 -0.01 0.05 -0.14 14 1 -0.11 0.19 -0.10 0.21 -0.36 0.24 0.05 -0.04 0.08 15 1 -0.21 0.12 0.02 0.43 -0.19 -0.05 0.06 0.16 0.00 16 8 -0.01 0.00 0.01 -0.01 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 0.01 0.01 0.00 0.02 0.01 0.00 0.04 0.05 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1498.2129 1500.2141 1503.4287 Red. masses -- 1.0534 1.0468 1.0408 Frc consts -- 1.3931 1.3881 1.3860 IR Inten -- 23.8525 72.0392 7.1386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 2 1 0.47 0.25 -0.12 0.15 0.15 -0.05 -0.11 0.02 0.02 3 1 0.35 -0.03 0.49 0.17 -0.04 0.21 0.00 -0.04 -0.05 4 1 -0.17 -0.34 -0.08 -0.09 -0.15 0.04 -0.01 0.02 0.10 5 6 -0.04 0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 6 1 0.08 -0.06 -0.02 0.05 -0.03 -0.01 0.00 -0.01 0.00 7 6 0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 8 1 -0.03 0.02 0.00 -0.02 0.02 0.00 -0.03 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.01 10 1 -0.03 0.01 -0.02 0.01 0.02 -0.08 0.07 -0.01 -0.09 11 1 0.00 0.01 0.00 0.01 0.08 0.01 0.00 0.13 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.03 13 1 0.00 0.00 -0.01 -0.04 0.00 0.00 -0.41 0.02 -0.07 14 1 0.00 0.00 0.02 0.01 0.03 0.07 0.09 0.26 0.59 15 1 0.02 0.03 0.00 0.06 0.02 0.00 0.51 0.26 -0.03 16 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 18 1 -0.22 -0.34 0.01 0.51 0.74 -0.03 -0.07 -0.09 0.00 19 8 0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 20 8 0.01 0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1506.8671 1513.9015 3049.3075 Red. masses -- 1.0468 1.0558 1.0807 Frc consts -- 1.4004 1.4257 5.9205 IR Inten -- 7.8015 8.2128 2.8794 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.45 0.32 0.04 0.01 0.01 0.00 0.00 0.00 -0.01 3 1 0.26 -0.32 -0.01 0.01 0.00 0.02 -0.02 -0.01 0.01 4 1 -0.17 -0.10 0.64 -0.01 -0.01 0.00 0.02 -0.01 0.01 5 6 0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 6 1 -0.05 -0.04 -0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.25 7 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.07 8 1 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 -0.07 0.85 9 6 0.01 -0.01 0.01 0.03 0.02 -0.02 0.00 -0.01 0.03 10 1 -0.06 0.05 -0.13 -0.06 -0.03 0.13 0.01 0.11 0.05 11 1 0.00 0.12 0.01 -0.10 -0.11 -0.03 -0.01 0.01 -0.43 12 6 0.00 0.00 0.00 0.02 0.02 -0.04 0.00 0.00 0.00 13 1 0.08 -0.01 0.03 -0.26 -0.20 0.60 0.00 0.00 0.00 14 1 -0.02 -0.04 -0.10 -0.16 0.40 0.02 -0.01 -0.01 0.01 15 1 -0.09 -0.06 0.00 0.03 -0.54 -0.04 0.00 0.00 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 -0.05 -0.08 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 46 47 48 A A A Frequencies -- 3057.1078 3058.9083 3064.0278 Red. masses -- 1.0475 1.0585 1.0392 Frc consts -- 5.7682 5.8357 5.7482 IR Inten -- 9.4680 21.6601 9.2998 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 2 1 -0.01 0.00 -0.03 0.02 0.00 0.09 0.13 0.04 0.69 3 1 -0.01 -0.01 0.01 0.03 0.03 -0.03 0.33 0.23 -0.24 4 1 0.01 0.00 0.00 -0.03 0.02 -0.01 -0.44 0.21 -0.10 5 6 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.01 6 1 0.02 0.01 0.20 -0.03 -0.02 -0.34 -0.01 -0.01 -0.11 7 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 8 1 0.00 0.01 -0.18 0.00 -0.02 0.26 0.00 0.00 -0.07 9 6 0.00 -0.02 0.03 0.00 0.03 -0.04 0.00 0.00 0.01 10 1 0.01 0.16 0.06 -0.03 -0.33 -0.13 0.00 0.04 0.01 11 1 -0.01 0.01 -0.40 0.01 -0.02 0.63 0.00 0.01 -0.14 12 6 -0.03 0.02 -0.03 -0.02 0.01 -0.01 0.00 0.00 0.00 13 1 -0.02 -0.36 -0.14 -0.02 -0.23 -0.09 0.00 0.02 0.01 14 1 0.36 0.18 -0.15 0.29 0.15 -0.12 -0.03 -0.01 0.01 15 1 0.02 -0.02 0.63 0.01 -0.01 0.33 0.00 0.00 -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 -- 3069.5357 3110.4389 3128.8964 Red. masses -- 1.0823 1.0975 1.1017 Frc consts -- 6.0079 6.2559 6.3549 IR Inten -- 24.8882 8.0849 31.7424 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 2 1 0.01 0.01 0.04 0.01 0.00 0.06 0.00 0.00 -0.01 3 1 0.11 0.07 -0.07 -0.04 -0.03 0.03 0.02 0.01 -0.01 4 1 -0.12 0.06 -0.02 -0.05 0.02 -0.01 0.02 -0.01 0.00 5 6 -0.01 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.09 0.05 0.85 0.01 0.00 0.05 0.00 0.00 -0.01 7 6 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 -0.03 0.37 0.00 -0.01 0.10 0.00 0.00 -0.03 9 6 0.00 0.02 -0.01 -0.01 -0.06 -0.05 0.00 0.01 0.02 10 1 -0.02 -0.17 -0.07 0.08 0.79 0.28 -0.02 -0.17 -0.06 11 1 0.00 -0.01 0.18 0.00 -0.03 0.38 -0.01 0.01 -0.20 12 6 0.00 0.00 0.00 -0.01 0.02 0.03 -0.05 -0.02 0.07 13 1 0.00 0.00 0.00 -0.02 -0.25 -0.09 -0.02 -0.13 -0.03 14 1 0.03 0.01 -0.01 0.09 0.05 -0.03 0.60 0.30 -0.22 15 1 0.00 0.00 -0.01 0.00 0.01 -0.19 -0.03 0.02 -0.63 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 -0.01 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 -- 3142.6300 3149.2316 3156.7627 Red. masses -- 1.1015 1.1021 1.1018 Frc consts -- 6.4093 6.4402 6.4689 IR Inten -- 13.8049 15.2963 9.3591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.08 0.01 0.00 0.00 -0.08 -0.01 0.03 2 1 0.13 0.05 0.67 0.00 0.00 0.00 -0.04 -0.01 -0.12 3 1 -0.25 -0.16 0.15 -0.08 -0.06 0.06 0.56 0.40 -0.40 4 1 0.57 -0.27 0.10 -0.10 0.05 -0.02 0.48 -0.24 0.11 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.01 0.11 0.00 0.00 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 10 1 0.00 -0.03 -0.01 0.02 0.19 0.07 0.01 0.12 0.04 11 1 0.00 0.00 0.00 0.00 -0.01 0.09 0.00 0.00 0.04 12 6 0.00 0.00 0.00 -0.03 -0.08 -0.03 0.00 -0.01 0.00 13 1 0.00 0.04 0.01 0.04 0.78 0.29 0.00 0.11 0.04 14 1 0.01 0.01 -0.01 0.36 0.17 -0.15 0.04 0.02 -0.02 15 1 0.00 0.00 0.01 0.00 -0.02 0.21 0.00 0.00 0.03 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 -- 826.577051357.456812046.60307 X 0.99989 -0.01432 0.00278 Y 0.01433 0.99990 -0.00073 Z -0.00277 0.00077 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10479 0.06381 0.04232 Rotational constants (GHZ): 2.18339 1.32950 0.88182 1 imaginary frequencies ignored. Zero-point vibrational energy 422224.7 (Joules/Mol) 100.91412 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.46 137.71 237.52 276.24 317.52 (Kelvin) 343.54 431.98 455.37 483.51 560.47 646.90 658.89 773.01 853.25 992.34 1112.26 1261.34 1287.95 1372.16 1402.16 1491.75 1519.10 1554.88 1621.11 1631.60 1650.87 1669.49 1695.81 1705.82 1842.15 1901.19 1921.38 1944.20 2004.88 2039.75 2047.69 2052.73 2140.32 2155.59 2158.47 2163.10 2168.04 2178.16 4387.27 4398.49 4401.08 4408.45 4416.37 4475.22 4501.78 4521.54 4531.04 4541.87 Zero-point correction= 0.160817 (Hartree/Particle) Thermal correction to Energy= 0.170493 Thermal correction to Enthalpy= 0.171437 Thermal correction to Gibbs Free Energy= 0.125611 Sum of electronic and zero-point Energies= -497.671341 Sum of electronic and thermal Energies= -497.661665 Sum of electronic and thermal Enthalpies= -497.660721 Sum of electronic and thermal Free Energies= -497.706547 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.986 35.730 96.449 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.220 Vibrational 105.208 29.768 25.238 Vibration 1 0.600 1.961 3.834 Vibration 2 0.603 1.952 3.540 Vibration 3 0.623 1.885 2.491 Vibration 4 0.634 1.851 2.208 Vibration 5 0.647 1.810 1.953 Vibration 6 0.657 1.781 1.812 Vibration 7 0.693 1.673 1.416 Vibration 8 0.703 1.642 1.328 Vibration 9 0.717 1.603 1.231 Vibration 10 0.757 1.493 1.002 Vibration 11 0.809 1.362 0.797 Vibration 12 0.816 1.343 0.772 Vibration 13 0.892 1.168 0.571 Vibration 14 0.951 1.047 0.462 Q Log10(Q) Ln(Q) Total Bot 0.167169D-57 -57.776843 -133.036097 Total V=0 0.156183D+17 16.193634 37.287220 Vib (Bot) 0.249739D-71 -71.602514 -164.870881 Vib (Bot) 1 0.250043D+01 0.398014 0.916462 Vib (Bot) 2 0.214589D+01 0.331608 0.763556 Vib (Bot) 3 0.122270D+01 0.087320 0.201062 Vib (Bot) 4 0.104165D+01 0.017720 0.040802 Vib (Bot) 5 0.896060D+00 -0.047663 -0.109748 Vib (Bot) 6 0.821654D+00 -0.085311 -0.196436 Vib (Bot) 7 0.633331D+00 -0.198369 -0.456762 Vib (Bot) 8 0.595177D+00 -0.225354 -0.518896 Vib (Bot) 9 0.553916D+00 -0.256556 -0.590743 Vib (Bot) 10 0.461026D+00 -0.336275 -0.774301 Vib (Bot) 11 0.381526D+00 -0.418476 -0.963577 Vib (Bot) 12 0.372035D+00 -0.429416 -0.988766 Vib (Bot) 13 0.295648D+00 -0.529226 -1.218587 Vib (Bot) 14 0.253590D+00 -0.595867 -1.372035 Vib (V=0) 0.233326D+03 2.367963 5.452437 Vib (V=0) 1 0.304993D+01 0.484290 1.115118 Vib (V=0) 2 0.270337D+01 0.431906 0.994501 Vib (V=0) 3 0.182098D+01 0.260306 0.599376 Vib (V=0) 4 0.165543D+01 0.218912 0.504063 Vib (V=0) 5 0.152612D+01 0.183589 0.422729 Vib (V=0) 6 0.146183D+01 0.164897 0.379688 Vib (V=0) 7 0.130691D+01 0.116247 0.267668 Vib (V=0) 8 0.127733D+01 0.106302 0.244769 Vib (V=0) 9 0.124621D+01 0.095590 0.220103 Vib (V=0) 10 0.118011D+01 0.071921 0.165605 Vib (V=0) 11 0.112894D+01 0.052670 0.121277 Vib (V=0) 12 0.112323D+01 0.050467 0.116205 Vib (V=0) 13 0.108087D+01 0.033773 0.077764 Vib (V=0) 14 0.106063D+01 0.025565 0.058865 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.542460D+06 5.734368 13.203870 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002107 -0.000002142 -0.000000860 2 1 -0.000003040 0.000000326 -0.000001116 3 1 0.000000565 0.000001051 0.000001269 4 1 -0.000000307 0.000000806 -0.000001896 5 6 0.000007933 -0.000005503 -0.000002429 6 1 -0.000001269 0.000001794 0.000000171 7 6 0.000003986 -0.000008959 0.000000933 8 1 -0.000000378 0.000000579 -0.000000289 9 6 0.000000319 -0.000001865 0.000000224 10 1 -0.000001042 0.000000013 -0.000000216 11 1 0.000000342 -0.000000304 0.000000808 12 6 0.000000788 -0.000001349 0.000001056 13 1 0.000000736 -0.000001643 0.000001205 14 1 -0.000000261 -0.000001481 0.000000928 15 1 -0.000000006 -0.000001722 0.000000252 16 8 -0.000000448 -0.000015859 0.000013874 17 8 -0.000009242 0.000022417 -0.000010886 18 1 -0.000000517 0.000002293 -0.000002607 19 8 0.000017153 -0.000005239 -0.000014784 20 8 -0.000013204 0.000016786 0.000014366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022417 RMS 0.000006602 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026407 RMS 0.000004116 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 --- -0.18622 0.00172 0.00207 0.00228 0.00289 Eigenvalues --- 0.00559 0.01622 0.02748 0.03356 0.03572 Eigenvalues --- 0.03856 0.04254 0.04442 0.04561 0.04562 Eigenvalues --- 0.04635 0.04862 0.05094 0.06563 0.07291 Eigenvalues --- 0.07481 0.08361 0.10786 0.12316 0.12425 Eigenvalues --- 0.13097 0.13908 0.14394 0.14565 0.15866 Eigenvalues --- 0.16295 0.16846 0.21018 0.22082 0.23276 Eigenvalues --- 0.24891 0.26182 0.26357 0.28827 0.29052 Eigenvalues --- 0.30099 0.32034 0.32392 0.33430 0.33561 Eigenvalues --- 0.33908 0.34090 0.34222 0.34366 0.34565 Eigenvalues --- 0.34931 0.35029 0.35274 0.42333 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R7 1 0.64966 -0.64877 0.24954 -0.24873 -0.07343 R10 D21 D31 A14 A8 1 0.07317 -0.05192 0.05066 0.04574 -0.04564 Angle between quadratic step and forces= 81.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017970 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06041 0.00000 0.00000 0.00000 0.00000 2.06041 R2 2.05520 0.00000 0.00000 0.00000 0.00000 2.05521 R3 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R4 2.86206 0.00000 0.00000 0.00000 0.00000 2.86206 R5 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R6 2.87982 0.00000 0.00000 -0.00001 -0.00001 2.87981 R7 2.73827 -0.00001 0.00000 -0.00004 -0.00004 2.73823 R8 2.06811 0.00000 0.00000 0.00000 0.00000 2.06812 R9 2.87263 0.00000 0.00000 0.00000 0.00000 2.87263 R10 2.73416 -0.00001 0.00000 -0.00004 -0.00004 2.73412 R11 2.05928 0.00000 0.00000 0.00000 0.00000 2.05929 R12 2.06516 0.00000 0.00000 0.00000 0.00000 2.06516 R13 2.87966 0.00000 0.00000 0.00000 0.00000 2.87966 R14 2.05577 0.00000 0.00000 0.00000 0.00000 2.05577 R15 2.05814 0.00000 0.00000 0.00000 0.00000 2.05814 R16 2.06143 0.00000 0.00000 0.00000 0.00000 2.06143 R17 2.56553 -0.00003 0.00000 -0.00006 -0.00006 2.56547 R18 2.21894 0.00000 0.00000 -0.00001 -0.00001 2.21893 R19 2.22355 0.00000 0.00000 -0.00001 -0.00001 2.22354 R20 2.56550 -0.00003 0.00000 -0.00007 -0.00007 2.56544 A1 1.89824 0.00000 0.00000 0.00000 0.00000 1.89824 A2 1.89395 0.00000 0.00000 0.00000 0.00000 1.89394 A3 1.94028 0.00000 0.00000 0.00003 0.00003 1.94031 A4 1.88971 0.00000 0.00000 -0.00001 -0.00001 1.88970 A5 1.93212 0.00000 0.00000 -0.00001 -0.00001 1.93211 A6 1.90845 0.00000 0.00000 -0.00001 -0.00001 1.90844 A7 1.94414 0.00000 0.00000 -0.00001 -0.00001 1.94414 A8 1.98122 0.00000 0.00000 -0.00004 -0.00004 1.98118 A9 1.82804 0.00000 0.00000 0.00002 0.00002 1.82806 A10 1.91197 0.00000 0.00000 0.00001 0.00001 1.91198 A11 1.86342 0.00000 0.00000 0.00001 0.00001 1.86343 A12 1.93015 0.00000 0.00000 0.00001 0.00001 1.93016 A13 1.90883 0.00000 0.00000 -0.00001 -0.00001 1.90882 A14 1.98118 0.00000 0.00000 -0.00002 -0.00002 1.98115 A15 1.92595 0.00000 0.00000 0.00002 0.00002 1.92596 A16 1.93664 0.00000 0.00000 -0.00001 -0.00001 1.93663 A17 1.86550 0.00000 0.00000 0.00001 0.00001 1.86550 A18 1.84149 0.00000 0.00000 0.00002 0.00002 1.84151 A19 1.88537 0.00000 0.00000 -0.00001 -0.00001 1.88537 A20 1.90057 0.00000 0.00000 0.00000 0.00000 1.90057 A21 1.97265 0.00000 0.00000 0.00000 0.00000 1.97265 A22 1.86571 0.00000 0.00000 0.00000 0.00000 1.86571 A23 1.90988 0.00000 0.00000 0.00000 0.00000 1.90989 A24 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A25 1.94403 0.00000 0.00000 0.00000 0.00000 1.94403 A26 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A27 1.93432 0.00000 0.00000 0.00000 0.00000 1.93432 A28 1.88868 0.00000 0.00000 0.00000 0.00000 1.88868 A29 1.88413 0.00000 0.00000 0.00000 0.00000 1.88413 A30 1.88399 0.00000 0.00000 0.00000 0.00000 1.88399 A31 1.93539 0.00000 0.00000 -0.00001 -0.00001 1.93538 A32 1.80137 0.00000 0.00000 0.00000 0.00000 1.80138 A33 2.78325 0.00000 0.00000 -0.00001 -0.00001 2.78324 A34 1.93511 0.00000 0.00000 0.00000 0.00000 1.93511 A35 1.79398 0.00000 0.00000 0.00002 0.00002 1.79399 D1 -3.03787 0.00000 0.00000 0.00057 0.00057 -3.03730 D2 -0.86986 0.00000 0.00000 0.00054 0.00054 -0.86932 D3 1.23733 0.00000 0.00000 0.00055 0.00055 1.23787 D4 -0.92599 0.00000 0.00000 0.00058 0.00058 -0.92541 D5 1.24202 0.00000 0.00000 0.00056 0.00056 1.24258 D6 -2.93398 0.00000 0.00000 0.00056 0.00056 -2.93342 D7 1.15451 0.00000 0.00000 0.00056 0.00056 1.15507 D8 -2.96066 0.00000 0.00000 0.00054 0.00054 -2.96013 D9 -0.85348 0.00000 0.00000 0.00054 0.00054 -0.85294 D10 1.13597 0.00000 0.00000 -0.00003 -0.00003 1.13594 D11 -1.03705 0.00000 0.00000 0.00001 0.00001 -1.03705 D12 -3.09984 0.00000 0.00000 -0.00001 -0.00001 -3.09986 D13 -2.96187 0.00000 0.00000 -0.00006 -0.00006 -2.96193 D14 1.14830 0.00000 0.00000 -0.00002 -0.00002 1.14827 D15 -0.91449 0.00000 0.00000 -0.00004 -0.00004 -0.91454 D16 -0.91266 0.00000 0.00000 -0.00004 -0.00004 -0.91269 D17 -3.08568 0.00000 0.00000 0.00000 0.00000 -3.08568 D18 1.13472 0.00000 0.00000 -0.00002 -0.00002 1.13469 D19 2.81874 0.00000 0.00000 0.00006 0.00006 2.81880 D20 0.75509 0.00000 0.00000 0.00006 0.00006 0.75514 D21 -1.32375 0.00000 0.00000 0.00004 0.00004 -1.32371 D22 1.02555 0.00000 0.00000 0.00000 0.00000 1.02556 D23 -0.99465 0.00000 0.00000 0.00001 0.00001 -0.99464 D24 3.14127 0.00000 0.00000 0.00001 0.00001 3.14127 D25 -1.13237 0.00000 0.00000 0.00004 0.00004 -1.13233 D26 3.13061 0.00000 0.00000 0.00005 0.00005 3.13066 D27 0.98334 0.00000 0.00000 0.00004 0.00004 0.98339 D28 3.13652 0.00000 0.00000 0.00003 0.00003 3.13655 D29 1.11632 0.00000 0.00000 0.00003 0.00003 1.11635 D30 -1.03095 0.00000 0.00000 0.00003 0.00003 -1.03092 D31 -1.34042 0.00000 0.00000 0.00001 0.00001 -1.34042 D32 0.73356 0.00000 0.00000 0.00001 0.00001 0.73357 D33 2.79616 0.00000 0.00000 0.00001 0.00001 2.79617 D34 1.07466 0.00000 0.00000 0.00007 0.00007 1.07473 D35 -3.10984 0.00000 0.00000 0.00007 0.00007 -3.10977 D36 -1.02336 0.00000 0.00000 0.00007 0.00007 -1.02329 D37 -3.10674 0.00000 0.00000 0.00006 0.00006 -3.10667 D38 -1.00805 0.00000 0.00000 0.00006 0.00006 -1.00798 D39 1.07843 0.00000 0.00000 0.00006 0.00006 1.07849 D40 -1.05833 0.00000 0.00000 0.00006 0.00006 -1.05826 D41 1.04036 0.00000 0.00000 0.00006 0.00006 1.04042 D42 3.12684 0.00000 0.00000 0.00006 0.00006 3.12690 D43 1.25527 0.00000 0.00000 0.00002 0.00002 1.25529 D44 -0.60709 0.00000 0.00000 -0.00021 -0.00021 -0.60730 D45 -0.58084 0.00000 0.00000 0.00019 0.00019 -0.58065 D46 1.26322 0.00000 0.00000 -0.00003 -0.00003 1.26319 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001078 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-5.184183D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0876 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5145 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0931 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5239 -DE/DX = 0.0 ! ! R7 R(5,16) 1.449 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0944 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5201 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4469 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0928 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5239 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0879 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0909 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3576 -DE/DX = 0.0 ! ! R18 R(17,18) 1.1742 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1767 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3576 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7612 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5151 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.1698 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.2721 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.7025 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.3464 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.3913 -DE/DX = 0.0 ! ! A8 A(1,5,7) 113.5154 -DE/DX = 0.0 ! ! A9 A(1,5,16) 104.7389 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.5478 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.7659 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.5892 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.368 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.513 -DE/DX = 0.0 ! ! A15 A(5,7,19) 110.3485 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.9613 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.8851 -DE/DX = 0.0 ! ! A18 A(9,7,19) 105.5096 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.024 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.8945 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.0243 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8972 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.4282 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.3629 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.3844 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.3954 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.8282 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.2136 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9528 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9445 -DE/DX = 0.0 ! ! A31 A(5,16,17) 110.8899 -DE/DX = 0.0 ! ! A32 A(16,17,18) 103.2111 -DE/DX = 0.0 ! ! A33 A(17,18,20) 159.4684 -DE/DX = 0.0 ! ! A34 A(7,19,20) 110.8737 -DE/DX = 0.0 ! ! A35 A(18,20,19) 102.7874 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -174.0573 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -49.8393 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 70.8935 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -53.0556 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 71.1625 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -168.1047 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 66.1484 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -169.6335 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -48.9007 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 65.0861 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -59.4188 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -177.608 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -169.7026 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 65.7925 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -52.3966 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -52.2913 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -176.7963 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 65.0146 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 161.5019 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 43.2633 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -75.8453 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 58.7599 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -56.9892 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 179.9812 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -64.8799 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 179.371 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 56.3414 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 179.7096 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) 63.9605 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) -59.0691 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) -76.8006 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) 42.0298 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) 160.2081 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 61.5736 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -178.1805 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -58.634 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -178.0028 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -57.7569 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 61.7895 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -60.6377 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 59.6083 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 179.1547 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 71.9218 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) -34.7838 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) -33.2796 -DE/DX = 0.0 ! ! 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Job cpu time: 2 days 17 hours 31 minutes 47.6 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 21:06:52 2017.