Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343680/Gau-38575.inp" -scrdir="/scratch/7343680/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 38593. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Aug-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=23-hp-rs-16ooh-avtz-14-ts093.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 1.74226 0.98348 1.24249 1 1.09571 1.49809 1.96128 1 2.65546 0.66827 1.75771 1 2.01456 1.68385 0.44863 6 1.04998 -0.25119 0.67454 1 0.83324 -0.97405 1.47141 6 -0.20981 0.03039 -0.19337 1 0.59942 0.11114 -1.26159 6 -1.1767 -1.11511 -0.4261 1 -0.57009 -1.98757 -0.69283 1 -1.80488 -0.88282 -1.29179 6 -2.06798 -1.42789 0.79156 1 -2.69989 -0.57213 1.04887 1 -2.72099 -2.27795 0.5636 1 -1.47383 -1.69361 1.67377 8 1.87607 -0.97648 -0.25287 8 1.80555 -0.20933 -1.46438 1 -1.81391 2.46476 -0.79126 8 -0.74789 1.25223 0.16301 8 -1.9514 1.51408 -0.62358 Add virtual bond connecting atoms C7 and H8 Dist= 2.54D+00. Add virtual bond connecting atoms O17 and H8 Dist= 2.39D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0952 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0949 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0931 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5252 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0975 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5555 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4383 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3426 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.517 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3818 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2643 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0956 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5411 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0945 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0959 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0963 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4357 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.9751 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4614 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5921 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.8222 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.904 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.5686 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 108.7087 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.1798 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.6368 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 115.3937 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 112.8077 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 111.3713 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 104.4464 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 101.3428 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 88.0901 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 117.7177 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 109.3617 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.9106 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 112.7516 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 117.3268 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 133.4223 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 106.6053 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 109.0804 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 113.6202 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 107.1113 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 110.5458 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 109.6385 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.161 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 109.7365 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 111.8132 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 108.1417 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 108.254 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 107.5968 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 104.2676 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 92.6909 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 109.8948 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 98.6924 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -62.078 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 65.4984 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) -178.6654 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 57.2414 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) -175.1822 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -59.346 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 176.6987 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -55.7249 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 60.1114 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 89.2577 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -161.4694 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -24.2224 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -143.5349 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -34.2619 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 102.9851 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -32.9419 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 76.3311 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -146.4219 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -77.6177 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 162.1733 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 46.3574 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) 13.4221 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) -105.1522 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) 123.6478 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) -45.9666 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) -161.3094 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) 76.0475 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 51.5171 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) -63.8257 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) 173.5312 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) -179.838 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) 64.8192 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) -57.8238 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) -178.6514 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) 85.0874 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) -41.2167 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) 13.2435 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 61.8485 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) -178.5742 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -59.2633 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -178.3499 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -58.7726 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 60.5383 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -60.4866 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 59.0907 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 178.4016 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) -35.234 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) -139.9374 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 113 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 1.742258 0.983479 1.242493 2 1 0 1.095706 1.498090 1.961276 3 1 0 2.655458 0.668271 1.757707 4 1 0 2.014555 1.683850 0.448627 5 6 0 1.049979 -0.251191 0.674542 6 1 0 0.833240 -0.974052 1.471412 7 6 0 -0.209807 0.030387 -0.193371 8 1 0 0.599423 0.111137 -1.261588 9 6 0 -1.176695 -1.115108 -0.426102 10 1 0 -0.570085 -1.987572 -0.692828 11 1 0 -1.804875 -0.882816 -1.291794 12 6 0 -2.067979 -1.427894 0.791562 13 1 0 -2.699893 -0.572134 1.048874 14 1 0 -2.720986 -2.277955 0.563600 15 1 0 -1.473834 -1.693609 1.673766 16 8 0 1.876072 -0.976483 -0.252872 17 8 0 1.805553 -0.209326 -1.464376 18 1 0 -1.813909 2.464763 -0.791262 19 8 0 -0.747894 1.252230 0.163013 20 8 0 -1.951397 1.514077 -0.623583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095218 0.000000 3 H 1.094868 1.778445 0.000000 4 H 1.093110 1.779578 1.776471 0.000000 5 C 1.525198 2.172040 2.143880 2.173897 0.000000 6 H 2.170402 2.533839 2.469751 3.083186 1.097500 7 C 2.603968 2.915651 3.524677 2.844976 1.555513 8 H 2.887468 3.543556 3.695108 2.720452 2.020614 9 C 3.963403 4.206208 4.757611 4.333981 2.629800 10 H 4.233148 4.687106 4.843836 4.632777 2.740315 11 H 4.742132 4.966342 5.621379 4.919846 3.523580 12 C 4.531662 4.465257 5.257205 5.144671 3.334664 13 H 4.710640 4.418696 5.542638 5.260778 3.782151 14 H 5.569416 5.547896 6.245982 6.175311 4.282553 15 H 4.206667 4.107571 4.757791 5.007699 3.073866 16 O 2.468901 3.411002 2.712026 2.754750 1.438254 17 O 2.958704 3.892845 3.445916 2.699514 2.268836 18 H 4.356224 4.120289 5.449759 4.099303 4.210326 19 O 2.727336 2.587094 3.803533 2.810515 2.398809 20 O 4.172153 3.995821 5.254431 4.111841 3.716121 6 7 8 9 10 6 H 0.000000 7 C 2.206433 0.000000 8 H 2.949847 1.342558 0.000000 9 C 2.767724 1.516969 2.314370 0.000000 10 H 2.771368 2.109838 2.468971 1.095587 0.000000 11 H 3.821424 2.141195 2.601827 1.094528 1.761804 12 C 3.014173 2.559195 3.701226 1.541080 2.181820 13 H 3.580936 2.847232 4.085411 2.188723 3.094038 14 H 3.893175 3.493919 4.479307 2.171764 2.507849 15 H 2.425139 2.838332 4.021418 2.198272 2.550283 16 O 2.015108 2.316942 1.957104 3.060819 2.683197 17 O 3.185757 2.394701 1.264345 3.285157 3.066122 18 H 4.894133 2.976038 3.403665 3.654430 4.623859 19 O 3.027908 1.381828 2.268666 2.476937 3.355651 20 O 4.281821 2.327994 2.980264 2.748049 3.764886 11 12 13 14 15 11 H 0.000000 12 C 2.169494 0.000000 13 H 2.525135 1.094463 0.000000 14 H 2.495628 1.095896 1.773629 0.000000 15 H 3.092171 1.096310 1.775223 1.768988 0.000000 16 O 3.825899 4.104894 4.774672 4.846999 3.930404 17 O 3.676760 4.645257 5.171760 5.374148 4.775501 18 H 3.384804 4.209829 3.659756 5.015158 4.846037 19 O 2.791432 3.052992 2.814845 4.063960 3.389297 20 O 2.492603 3.266714 2.776623 4.047367 3.974309 16 17 18 19 20 16 O 0.000000 17 O 1.435704 0.000000 18 H 5.074248 4.550202 0.000000 19 O 3.467754 3.362236 1.875437 0.000000 20 O 4.581466 4.218024 0.975102 1.461409 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 1.742258 0.983479 1.242493 2 1 0 1.095706 1.498090 1.961276 3 1 0 2.655458 0.668271 1.757707 4 1 0 2.014555 1.683850 0.448627 5 6 0 1.049979 -0.251191 0.674542 6 1 0 0.833240 -0.974052 1.471412 7 6 0 -0.209807 0.030387 -0.193371 8 1 0 0.599423 0.111137 -1.261588 9 6 0 -1.176695 -1.115108 -0.426102 10 1 0 -0.570085 -1.987572 -0.692828 11 1 0 -1.804875 -0.882816 -1.291794 12 6 0 -2.067979 -1.427894 0.791562 13 1 0 -2.699893 -0.572134 1.048874 14 1 0 -2.720986 -2.277955 0.563600 15 1 0 -1.473834 -1.693609 1.673766 16 8 0 1.876072 -0.976483 -0.252872 17 8 0 1.805553 -0.209326 -1.464376 18 1 0 -1.813909 2.464763 -0.791262 19 8 0 -0.747894 1.252230 0.163013 20 8 0 -1.951397 1.514077 -0.623583 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0379706 1.1785611 1.0332140 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 509.7408507318 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 = 509.7289766065 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.89D-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) = -497.807549082 A.U. after 20 cycles NFock= 20 Conv=0.86D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7602 S= 0.5051 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7602, after 0.7501 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 0.93345251D+02 **** Warning!!: The largest beta MO coefficient is 0.94402228D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.76D-01 1.01D-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= 1.30D-02 1.78D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.57D-04 5.73D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.38D-05 6.79D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.43D-07 6.71D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.26D-09 6.49D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 4.14D-11 3.94D-07. 51 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 4.90D-13 3.76D-08. 15 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.78D-14 6.67D-09. 5 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.62D-15 2.99D-09. 5 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.69D-14 9.80D-09. 5 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 6.18D-15 4.10D-09. 4 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.02D-14 5.23D-09. 2 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 3.37D-15 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 486 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 -- -19.36342 -19.34372 -19.30871 -19.29907 -10.38032 Alpha occ. eigenvalues -- -10.36451 -10.30452 -10.29005 -10.28437 -1.26430 Alpha occ. eigenvalues -- -1.21768 -1.06622 -0.97676 -0.89865 -0.85454 Alpha occ. eigenvalues -- -0.79532 -0.72793 -0.67790 -0.64240 -0.63776 Alpha occ. eigenvalues -- -0.59590 -0.57147 -0.55162 -0.54424 -0.53145 Alpha occ. eigenvalues -- -0.49912 -0.48726 -0.48569 -0.47158 -0.46319 Alpha occ. eigenvalues -- -0.45465 -0.44219 -0.42631 -0.42533 -0.40082 Alpha occ. eigenvalues -- -0.33239 -0.30893 Alpha virt. eigenvalues -- 0.02297 0.03255 0.03529 0.04550 0.04933 Alpha virt. eigenvalues -- 0.05427 0.05762 0.06025 0.06264 0.06784 Alpha virt. eigenvalues -- 0.07864 0.08373 0.09777 0.10526 0.10721 Alpha virt. eigenvalues -- 0.11570 0.11760 0.12279 0.12706 0.12896 Alpha virt. eigenvalues -- 0.13118 0.13874 0.14502 0.14723 0.15308 Alpha virt. eigenvalues -- 0.15366 0.15726 0.16010 0.16466 0.17070 Alpha virt. eigenvalues -- 0.18511 0.19265 0.19457 0.19955 0.20469 Alpha virt. eigenvalues -- 0.21271 0.21583 0.21846 0.22336 0.22913 Alpha virt. eigenvalues -- 0.23388 0.24261 0.24592 0.25014 0.25466 Alpha virt. eigenvalues -- 0.25790 0.26610 0.27347 0.27761 0.28175 Alpha virt. eigenvalues -- 0.28273 0.29013 0.29693 0.29972 0.30623 Alpha virt. eigenvalues -- 0.31194 0.31664 0.32518 0.32764 0.33053 Alpha virt. eigenvalues -- 0.33500 0.33813 0.34409 0.34842 0.35676 Alpha virt. eigenvalues -- 0.36079 0.37057 0.37451 0.37619 0.38263 Alpha virt. eigenvalues -- 0.38734 0.38861 0.39750 0.40149 0.40591 Alpha virt. eigenvalues -- 0.40603 0.40881 0.41003 0.42059 0.42815 Alpha virt. eigenvalues -- 0.43067 0.43172 0.43479 0.44221 0.44466 Alpha virt. eigenvalues -- 0.44678 0.45647 0.45878 0.46135 0.47045 Alpha virt. eigenvalues -- 0.47634 0.48355 0.49062 0.49682 0.50074 Alpha virt. eigenvalues -- 0.50968 0.51558 0.52277 0.52592 0.52893 Alpha virt. eigenvalues -- 0.53386 0.54038 0.54751 0.54775 0.55249 Alpha virt. eigenvalues -- 0.56209 0.56625 0.57564 0.57849 0.58110 Alpha virt. eigenvalues -- 0.59036 0.59347 0.60587 0.60923 0.61586 Alpha virt. eigenvalues -- 0.62464 0.62658 0.64337 0.64641 0.65225 Alpha virt. eigenvalues -- 0.65940 0.66896 0.67704 0.68595 0.68843 Alpha virt. eigenvalues -- 0.69986 0.71175 0.71886 0.72561 0.73390 Alpha virt. eigenvalues -- 0.74558 0.74726 0.75519 0.75998 0.76689 Alpha virt. eigenvalues -- 0.76811 0.77876 0.78467 0.78923 0.79232 Alpha virt. eigenvalues -- 0.80139 0.81122 0.81541 0.82272 0.82986 Alpha virt. eigenvalues -- 0.83401 0.84587 0.84822 0.85331 0.85680 Alpha virt. eigenvalues -- 0.86496 0.86986 0.87579 0.87873 0.88890 Alpha virt. eigenvalues -- 0.90070 0.90501 0.90786 0.91600 0.91994 Alpha virt. eigenvalues -- 0.93206 0.93337 0.93897 0.94527 0.95029 Alpha virt. eigenvalues -- 0.95885 0.96257 0.97112 0.97708 0.98067 Alpha virt. eigenvalues -- 0.98644 0.99495 1.00127 1.00777 1.01561 Alpha virt. eigenvalues -- 1.01832 1.02523 1.03271 1.03522 1.04266 Alpha virt. eigenvalues -- 1.05555 1.05869 1.06485 1.07084 1.08276 Alpha virt. eigenvalues -- 1.08526 1.09478 1.10003 1.10715 1.11183 Alpha virt. eigenvalues -- 1.12236 1.12778 1.13319 1.13962 1.14669 Alpha virt. eigenvalues -- 1.15367 1.16249 1.16575 1.17627 1.17932 Alpha virt. eigenvalues -- 1.19125 1.19695 1.19983 1.21260 1.21658 Alpha virt. eigenvalues -- 1.22956 1.23805 1.24035 1.26021 1.26124 Alpha virt. eigenvalues -- 1.27022 1.27936 1.28650 1.28999 1.29964 Alpha virt. eigenvalues -- 1.30570 1.31351 1.32081 1.33317 1.34668 Alpha virt. eigenvalues -- 1.35402 1.36147 1.36452 1.37928 1.38321 Alpha virt. eigenvalues -- 1.38955 1.40331 1.40610 1.41239 1.42014 Alpha virt. eigenvalues -- 1.42663 1.43341 1.44408 1.46006 1.46480 Alpha virt. eigenvalues -- 1.47642 1.48488 1.49768 1.50453 1.50830 Alpha virt. eigenvalues -- 1.51789 1.52437 1.52847 1.54156 1.54335 Alpha virt. eigenvalues -- 1.54957 1.55659 1.56518 1.57276 1.57965 Alpha virt. eigenvalues -- 1.58265 1.59110 1.59554 1.60037 1.61722 Alpha virt. eigenvalues -- 1.62236 1.62579 1.63399 1.63528 1.64177 Alpha virt. eigenvalues -- 1.65082 1.65665 1.66803 1.67866 1.68494 Alpha virt. eigenvalues -- 1.68891 1.69640 1.70177 1.70767 1.71958 Alpha virt. eigenvalues -- 1.73342 1.74220 1.74323 1.74965 1.76229 Alpha virt. eigenvalues -- 1.76531 1.77624 1.78729 1.78822 1.80209 Alpha virt. eigenvalues -- 1.82357 1.82713 1.83589 1.84322 1.85287 Alpha virt. eigenvalues -- 1.86323 1.87098 1.88394 1.88995 1.89472 Alpha virt. eigenvalues -- 1.90529 1.91266 1.91818 1.93836 1.95015 Alpha virt. eigenvalues -- 1.95308 1.95757 1.96937 1.98415 1.99273 Alpha virt. eigenvalues -- 2.00938 2.01959 2.02312 2.03569 2.04984 Alpha virt. eigenvalues -- 2.06835 2.08265 2.08732 2.09873 2.10301 Alpha virt. eigenvalues -- 2.10867 2.11714 2.12482 2.14527 2.14685 Alpha virt. eigenvalues -- 2.15589 2.16424 2.18085 2.18991 2.20129 Alpha virt. eigenvalues -- 2.20344 2.23063 2.23717 2.25234 2.26334 Alpha virt. eigenvalues -- 2.27670 2.27929 2.29190 2.30056 2.31151 Alpha virt. eigenvalues -- 2.32251 2.33699 2.34618 2.35317 2.37595 Alpha virt. eigenvalues -- 2.38568 2.39681 2.41881 2.42946 2.43630 Alpha virt. eigenvalues -- 2.44688 2.45927 2.46956 2.48067 2.50264 Alpha virt. eigenvalues -- 2.52991 2.53296 2.55161 2.56534 2.58742 Alpha virt. eigenvalues -- 2.59723 2.63432 2.64961 2.65652 2.67397 Alpha virt. eigenvalues -- 2.68435 2.70183 2.71190 2.72908 2.76342 Alpha virt. eigenvalues -- 2.78291 2.78894 2.79873 2.82863 2.84413 Alpha virt. eigenvalues -- 2.84698 2.87096 2.87977 2.90856 2.93209 Alpha virt. eigenvalues -- 2.93555 2.96492 2.97136 2.98931 3.02100 Alpha virt. eigenvalues -- 3.03022 3.03344 3.05309 3.09574 3.11269 Alpha virt. eigenvalues -- 3.12567 3.15281 3.18071 3.19295 3.21372 Alpha virt. eigenvalues -- 3.22153 3.23484 3.25302 3.27673 3.29186 Alpha virt. eigenvalues -- 3.29499 3.31562 3.32939 3.33425 3.36651 Alpha virt. eigenvalues -- 3.37303 3.39624 3.39969 3.40998 3.42341 Alpha virt. eigenvalues -- 3.43428 3.44882 3.46785 3.47092 3.47811 Alpha virt. eigenvalues -- 3.49021 3.51430 3.52503 3.53581 3.54260 Alpha virt. eigenvalues -- 3.55484 3.56294 3.56712 3.58756 3.60306 Alpha virt. eigenvalues -- 3.61255 3.62989 3.64124 3.65594 3.66822 Alpha virt. eigenvalues -- 3.68157 3.68861 3.69410 3.71228 3.72023 Alpha virt. eigenvalues -- 3.73349 3.74845 3.76906 3.77718 3.79244 Alpha virt. eigenvalues -- 3.80321 3.81740 3.83496 3.83739 3.86214 Alpha virt. eigenvalues -- 3.87431 3.88942 3.89117 3.91651 3.92089 Alpha virt. eigenvalues -- 3.93513 3.94114 3.95858 3.96793 3.98597 Alpha virt. eigenvalues -- 4.02192 4.02556 4.03275 4.03883 4.05145 Alpha virt. eigenvalues -- 4.05747 4.06998 4.08431 4.08847 4.09418 Alpha virt. eigenvalues -- 4.11180 4.12884 4.14134 4.16902 4.17305 Alpha virt. eigenvalues -- 4.20489 4.21363 4.22624 4.24105 4.25101 Alpha virt. eigenvalues -- 4.27258 4.29850 4.31405 4.32108 4.33550 Alpha virt. eigenvalues -- 4.35646 4.37837 4.38311 4.39424 4.40787 Alpha virt. eigenvalues -- 4.41621 4.43170 4.44057 4.46010 4.48150 Alpha virt. eigenvalues -- 4.49044 4.50023 4.51649 4.53075 4.55680 Alpha virt. eigenvalues -- 4.56482 4.58389 4.60067 4.60874 4.62284 Alpha virt. eigenvalues -- 4.63101 4.63384 4.65067 4.66466 4.66657 Alpha virt. eigenvalues -- 4.68650 4.71178 4.71498 4.74147 4.75705 Alpha virt. eigenvalues -- 4.78349 4.80768 4.82308 4.84793 4.85467 Alpha virt. eigenvalues -- 4.87156 4.88998 4.91130 4.93684 4.95864 Alpha virt. eigenvalues -- 4.96444 4.97463 4.98639 4.99688 5.00911 Alpha virt. eigenvalues -- 5.01641 5.04054 5.04856 5.07946 5.09312 Alpha virt. eigenvalues -- 5.11791 5.12451 5.13908 5.16562 5.17550 Alpha virt. eigenvalues -- 5.19125 5.20803 5.21476 5.22279 5.23048 Alpha virt. eigenvalues -- 5.26872 5.27238 5.30022 5.34449 5.36216 Alpha virt. eigenvalues -- 5.37724 5.39345 5.40479 5.44378 5.45868 Alpha virt. eigenvalues -- 5.47331 5.48803 5.50678 5.52863 5.55202 Alpha virt. eigenvalues -- 5.59305 5.60426 5.61400 5.61944 5.70506 Alpha virt. eigenvalues -- 5.72479 5.78375 5.84209 5.85943 5.86243 Alpha virt. eigenvalues -- 5.88073 5.91478 5.93016 5.93913 5.96306 Alpha virt. eigenvalues -- 5.98632 6.00928 6.03307 6.12675 6.13865 Alpha virt. eigenvalues -- 6.18081 6.18742 6.26723 6.26997 6.30553 Alpha virt. eigenvalues -- 6.34983 6.40476 6.41305 6.47414 6.49124 Alpha virt. eigenvalues -- 6.50260 6.53495 6.56306 6.57195 6.60626 Alpha virt. eigenvalues -- 6.63180 6.63969 6.65925 6.68613 6.70508 Alpha virt. eigenvalues -- 6.72589 6.73169 6.74937 6.79118 6.81312 Alpha virt. eigenvalues -- 6.86692 6.87584 6.90894 6.91565 6.94207 Alpha virt. eigenvalues -- 6.96102 6.98540 7.00459 7.01515 7.05240 Alpha virt. eigenvalues -- 7.06469 7.08835 7.09791 7.14135 7.18746 Alpha virt. eigenvalues -- 7.23178 7.27301 7.29449 7.33172 7.42392 Alpha virt. eigenvalues -- 7.47921 7.53471 7.53898 7.62230 7.70641 Alpha virt. eigenvalues -- 7.84381 7.89234 7.93814 8.11051 8.30474 Alpha virt. eigenvalues -- 8.36967 13.90185 14.75430 14.91784 15.48114 Alpha virt. eigenvalues -- 16.91818 17.28142 17.62407 18.61962 18.90224 Beta occ. eigenvalues -- -19.35989 -19.34351 -19.30821 -19.28811 -10.37355 Beta occ. eigenvalues -- -10.36457 -10.30437 -10.28945 -10.28439 -1.25872 Beta occ. eigenvalues -- -1.20667 -1.06069 -0.95775 -0.89195 -0.85095 Beta occ. eigenvalues -- -0.78630 -0.72522 -0.67076 -0.63920 -0.61615 Beta occ. eigenvalues -- -0.58864 -0.56597 -0.54281 -0.53644 -0.52921 Beta occ. eigenvalues -- -0.49313 -0.48096 -0.47731 -0.46803 -0.45370 Beta occ. eigenvalues -- -0.44480 -0.43924 -0.41659 -0.41558 -0.38046 Beta occ. eigenvalues -- -0.31891 Beta virt. eigenvalues -- -0.04924 0.02379 0.03319 0.03582 0.04589 Beta virt. eigenvalues -- 0.05069 0.05487 0.05852 0.06081 0.06427 Beta virt. eigenvalues -- 0.06832 0.07912 0.08447 0.10005 0.10610 Beta virt. eigenvalues -- 0.10809 0.11614 0.11801 0.12464 0.12842 Beta virt. eigenvalues -- 0.12944 0.13342 0.13955 0.14569 0.14777 Beta virt. eigenvalues -- 0.15369 0.15401 0.15793 0.16106 0.16611 Beta virt. eigenvalues -- 0.17115 0.18643 0.19390 0.19632 0.20136 Beta virt. eigenvalues -- 0.20811 0.21378 0.21700 0.21992 0.22442 Beta virt. eigenvalues -- 0.23065 0.23565 0.24414 0.24870 0.25162 Beta virt. eigenvalues -- 0.25781 0.25973 0.26864 0.27446 0.27895 Beta virt. eigenvalues -- 0.28281 0.28419 0.29092 0.29810 0.30223 Beta virt. eigenvalues -- 0.30751 0.31391 0.31934 0.32601 0.32987 Beta virt. eigenvalues -- 0.33415 0.33714 0.34058 0.34537 0.34965 Beta virt. eigenvalues -- 0.35841 0.36242 0.37212 0.37586 0.37783 Beta virt. eigenvalues -- 0.38365 0.38841 0.38997 0.39823 0.40246 Beta virt. eigenvalues -- 0.40631 0.40785 0.40969 0.41221 0.42167 Beta virt. eigenvalues -- 0.42870 0.43190 0.43263 0.43557 0.44454 Beta virt. eigenvalues -- 0.44548 0.45029 0.45766 0.45934 0.46252 Beta virt. eigenvalues -- 0.47113 0.47688 0.48451 0.49234 0.49778 Beta virt. eigenvalues -- 0.50136 0.51024 0.51671 0.52327 0.52651 Beta virt. eigenvalues -- 0.53193 0.53437 0.54165 0.54865 0.54986 Beta virt. eigenvalues -- 0.55363 0.56271 0.56717 0.57615 0.57941 Beta virt. eigenvalues -- 0.58191 0.59164 0.59391 0.60691 0.61049 Beta virt. eigenvalues -- 0.61724 0.62591 0.62819 0.64404 0.64750 Beta virt. eigenvalues -- 0.65328 0.66064 0.66977 0.67862 0.68689 Beta virt. eigenvalues -- 0.68965 0.70091 0.71316 0.71945 0.72644 Beta virt. eigenvalues -- 0.73470 0.74722 0.74804 0.75599 0.76072 Beta virt. eigenvalues -- 0.76787 0.76899 0.77988 0.78539 0.79024 Beta virt. eigenvalues -- 0.79272 0.80212 0.81290 0.81620 0.82414 Beta virt. eigenvalues -- 0.83068 0.83491 0.84688 0.84933 0.85391 Beta virt. eigenvalues -- 0.85749 0.86550 0.87078 0.87797 0.87983 Beta virt. eigenvalues -- 0.88998 0.90119 0.90546 0.90849 0.91626 Beta virt. eigenvalues -- 0.92066 0.93285 0.93472 0.93976 0.94632 Beta virt. eigenvalues -- 0.95121 0.96002 0.96471 0.97215 0.97761 Beta virt. eigenvalues -- 0.98130 0.98790 0.99590 1.00414 1.00812 Beta virt. eigenvalues -- 1.01681 1.01970 1.02666 1.03358 1.03608 Beta virt. eigenvalues -- 1.04335 1.05723 1.05972 1.06541 1.07276 Beta virt. eigenvalues -- 1.08338 1.08610 1.09541 1.10069 1.10826 Beta virt. eigenvalues -- 1.11258 1.12377 1.12929 1.13344 1.14026 Beta virt. eigenvalues -- 1.14742 1.15428 1.16341 1.16724 1.17695 Beta virt. eigenvalues -- 1.17975 1.19241 1.19768 1.20067 1.21384 Beta virt. eigenvalues -- 1.21745 1.23022 1.23873 1.24103 1.26079 Beta virt. eigenvalues -- 1.26253 1.27104 1.28019 1.28743 1.29065 Beta virt. eigenvalues -- 1.30035 1.30665 1.31426 1.32163 1.33416 Beta virt. eigenvalues -- 1.34749 1.35507 1.36278 1.36519 1.37975 Beta virt. eigenvalues -- 1.38428 1.39072 1.40432 1.40735 1.41332 Beta virt. eigenvalues -- 1.42165 1.42728 1.43547 1.44607 1.46047 Beta virt. eigenvalues -- 1.46626 1.47792 1.48614 1.49885 1.50508 Beta virt. eigenvalues -- 1.50961 1.51878 1.52585 1.52961 1.54309 Beta virt. eigenvalues -- 1.54465 1.55077 1.55754 1.56741 1.57370 Beta virt. eigenvalues -- 1.58077 1.58442 1.59217 1.59688 1.60105 Beta virt. eigenvalues -- 1.61809 1.62341 1.62657 1.63552 1.63681 Beta virt. eigenvalues -- 1.64291 1.65223 1.65756 1.66929 1.68000 Beta virt. eigenvalues -- 1.68646 1.69055 1.69760 1.70295 1.70909 Beta virt. eigenvalues -- 1.72158 1.73630 1.74500 1.74543 1.75101 Beta virt. eigenvalues -- 1.76353 1.76641 1.77849 1.78838 1.78929 Beta virt. eigenvalues -- 1.80424 1.82568 1.82912 1.83761 1.84420 Beta virt. eigenvalues -- 1.85343 1.86464 1.87255 1.88564 1.89175 Beta virt. eigenvalues -- 1.89594 1.90680 1.91413 1.92235 1.94013 Beta virt. eigenvalues -- 1.95102 1.95526 1.95980 1.97090 1.98635 Beta virt. eigenvalues -- 1.99391 2.01030 2.02094 2.02557 2.03779 Beta virt. eigenvalues -- 2.05111 2.07026 2.08648 2.08935 2.10081 Beta virt. eigenvalues -- 2.10488 2.10976 2.11852 2.12629 2.14653 Beta virt. eigenvalues -- 2.14852 2.15676 2.16596 2.18300 2.19175 Beta virt. eigenvalues -- 2.20253 2.20570 2.23337 2.23968 2.25365 Beta virt. eigenvalues -- 2.26790 2.27923 2.28131 2.29498 2.30385 Beta virt. eigenvalues -- 2.31453 2.32520 2.33887 2.34820 2.35691 Beta virt. eigenvalues -- 2.37746 2.38772 2.39909 2.42179 2.43248 Beta virt. eigenvalues -- 2.44003 2.45021 2.46411 2.47185 2.48369 Beta virt. eigenvalues -- 2.50485 2.53284 2.53510 2.55461 2.56853 Beta virt. eigenvalues -- 2.58968 2.59971 2.63828 2.65213 2.65897 Beta virt. eigenvalues -- 2.67634 2.68756 2.70392 2.71411 2.73083 Beta virt. eigenvalues -- 2.76519 2.78474 2.79134 2.80270 2.83110 Beta virt. eigenvalues -- 2.84755 2.85020 2.87307 2.88248 2.91088 Beta virt. eigenvalues -- 2.93463 2.93858 2.96840 2.97554 2.99412 Beta virt. eigenvalues -- 3.02389 3.03269 3.03905 3.05586 3.09963 Beta virt. eigenvalues -- 3.11558 3.12953 3.15601 3.18349 3.19553 Beta virt. eigenvalues -- 3.21567 3.22553 3.23834 3.25493 3.27898 Beta virt. eigenvalues -- 3.29498 3.29693 3.31885 3.33323 3.33802 Beta virt. eigenvalues -- 3.36906 3.37455 3.39981 3.40166 3.41299 Beta virt. eigenvalues -- 3.42593 3.43650 3.45077 3.46930 3.47281 Beta virt. eigenvalues -- 3.48207 3.49193 3.51694 3.52825 3.53813 Beta virt. eigenvalues -- 3.54421 3.55866 3.56651 3.56931 3.58966 Beta virt. eigenvalues -- 3.60539 3.61639 3.63349 3.64424 3.66052 Beta virt. eigenvalues -- 3.67038 3.68393 3.69223 3.69843 3.71413 Beta virt. eigenvalues -- 3.72127 3.73530 3.75004 3.77119 3.78130 Beta virt. eigenvalues -- 3.79434 3.80580 3.82046 3.83812 3.84019 Beta virt. eigenvalues -- 3.86667 3.87738 3.89137 3.89469 3.91850 Beta virt. eigenvalues -- 3.92672 3.93860 3.94309 3.96190 3.96985 Beta virt. eigenvalues -- 3.98770 4.02374 4.02681 4.03734 4.04104 Beta virt. eigenvalues -- 4.05367 4.06053 4.07143 4.08720 4.09032 Beta virt. eigenvalues -- 4.09710 4.11505 4.13110 4.14451 4.17245 Beta virt. eigenvalues -- 4.17547 4.20848 4.21937 4.22901 4.24401 Beta virt. eigenvalues -- 4.25381 4.27586 4.30046 4.31764 4.32246 Beta virt. eigenvalues -- 4.33893 4.36388 4.38056 4.38724 4.39767 Beta virt. eigenvalues -- 4.41486 4.41878 4.43422 4.44222 4.46454 Beta virt. eigenvalues -- 4.48589 4.49296 4.50356 4.51882 4.53227 Beta virt. eigenvalues -- 4.55805 4.56639 4.58649 4.60327 4.61047 Beta virt. eigenvalues -- 4.62367 4.63262 4.63576 4.65214 4.66663 Beta virt. eigenvalues -- 4.66809 4.68863 4.71319 4.71751 4.74358 Beta virt. eigenvalues -- 4.75771 4.78801 4.80813 4.82720 4.85060 Beta virt. eigenvalues -- 4.85821 4.87342 4.89194 4.91381 4.93843 Beta virt. eigenvalues -- 4.96091 4.96646 4.97638 4.98729 4.99887 Beta virt. eigenvalues -- 5.01047 5.01723 5.04295 5.04985 5.08101 Beta virt. eigenvalues -- 5.09444 5.11910 5.12634 5.13983 5.16699 Beta virt. eigenvalues -- 5.17822 5.19265 5.20926 5.21622 5.22469 Beta virt. eigenvalues -- 5.23192 5.26989 5.27389 5.30177 5.34585 Beta virt. eigenvalues -- 5.36438 5.37891 5.39485 5.40662 5.44461 Beta virt. eigenvalues -- 5.46217 5.47748 5.48908 5.50820 5.52998 Beta virt. eigenvalues -- 5.55440 5.59502 5.60663 5.61562 5.62231 Beta virt. eigenvalues -- 5.71092 5.72787 5.78646 5.84483 5.86320 Beta virt. eigenvalues -- 5.86952 5.88105 5.91701 5.93116 5.94049 Beta virt. eigenvalues -- 5.96351 5.98799 6.01088 6.03515 6.13082 Beta virt. eigenvalues -- 6.14038 6.19164 6.19477 6.26982 6.27468 Beta virt. eigenvalues -- 6.30983 6.35277 6.40633 6.41429 6.48411 Beta virt. eigenvalues -- 6.49345 6.50377 6.53784 6.56517 6.57568 Beta virt. eigenvalues -- 6.61647 6.63732 6.64494 6.66945 6.69637 Beta virt. eigenvalues -- 6.70717 6.73493 6.73773 6.75658 6.79848 Beta virt. eigenvalues -- 6.81638 6.87341 6.88440 6.91273 6.91817 Beta virt. eigenvalues -- 6.94543 6.96992 6.99272 7.01369 7.01969 Beta virt. eigenvalues -- 7.06744 7.08141 7.09328 7.10492 7.15705 Beta virt. eigenvalues -- 7.19414 7.24340 7.28481 7.30127 7.34146 Beta virt. eigenvalues -- 7.43217 7.48831 7.54317 7.55027 7.63392 Beta virt. eigenvalues -- 7.71531 7.85252 7.89826 7.95540 8.11218 Beta virt. eigenvalues -- 8.30769 8.37453 13.91558 14.75851 14.91909 Beta virt. eigenvalues -- 15.48288 16.92057 17.28314 17.62618 18.62243 Beta virt. eigenvalues -- 18.90493 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.341146 0.350502 0.501807 0.367526 -0.408544 -0.178437 2 H 0.350502 0.349257 0.004588 -0.018348 0.030386 -0.000675 3 H 0.501807 0.004588 0.400344 -0.000936 -0.047220 -0.038095 4 H 0.367526 -0.018348 -0.000936 0.393135 -0.065265 0.008456 5 C -0.408544 0.030386 -0.047220 -0.065265 6.352683 0.236628 6 H -0.178437 -0.000675 -0.038095 0.008456 0.236628 0.669884 7 C 0.121334 0.004866 -0.018602 -0.000233 -0.427817 -0.027544 8 H -0.025966 -0.001664 -0.007388 -0.011350 -0.074913 0.041869 9 C -0.015301 -0.001507 0.005326 -0.004382 0.122346 -0.047699 10 H 0.003229 0.000191 0.000639 0.000868 0.062128 -0.036980 11 H -0.005453 -0.000120 0.000271 -0.000572 0.004809 0.005413 12 C 0.005309 0.002707 -0.000520 -0.000777 -0.071557 -0.003671 13 H 0.002916 0.000435 -0.000124 0.000329 -0.002994 -0.001337 14 H 0.001026 0.000155 0.000110 -0.000107 -0.010817 0.000322 15 H 0.005093 0.000313 -0.000187 0.000002 -0.010584 0.001554 16 O 0.096276 -0.008130 0.013373 0.009008 -0.340421 -0.024422 17 O -0.008043 -0.001666 -0.005747 0.013593 0.006446 0.010025 18 H -0.000245 -0.000159 -0.000038 -0.000474 -0.003132 0.000364 19 O -0.006768 0.007746 0.005828 0.000482 0.068098 -0.029220 20 O -0.011962 -0.003428 0.000459 -0.004664 0.027115 0.000083 7 8 9 10 11 12 1 C 0.121334 -0.025966 -0.015301 0.003229 -0.005453 0.005309 2 H 0.004866 -0.001664 -0.001507 0.000191 -0.000120 0.002707 3 H -0.018602 -0.007388 0.005326 0.000639 0.000271 -0.000520 4 H -0.000233 -0.011350 -0.004382 0.000868 -0.000572 -0.000777 5 C -0.427817 -0.074913 0.122346 0.062128 0.004809 -0.071557 6 H -0.027544 0.041869 -0.047699 -0.036980 0.005413 -0.003671 7 C 6.384513 0.108569 -0.096878 -0.119943 -0.057333 0.085727 8 H 0.108569 0.597490 -0.062395 -0.084554 -0.022400 0.014349 9 C -0.096878 -0.062395 5.584718 0.356721 0.452705 0.003873 10 H -0.119943 -0.084554 0.356721 0.756263 -0.127004 -0.082050 11 H -0.057333 -0.022400 0.452705 -0.127004 0.585642 -0.028196 12 C 0.085727 0.014349 0.003873 -0.082050 -0.028196 5.896063 13 H -0.026316 -0.001259 -0.001440 0.017102 -0.019373 0.374267 14 H 0.005728 0.001612 -0.031451 -0.016465 -0.001618 0.448237 15 H 0.006923 0.003595 0.019196 -0.019433 0.003427 0.349285 16 O 0.110765 0.012146 -0.021663 -0.012998 0.005429 0.011336 17 O -0.263022 0.102508 0.041560 0.038193 -0.010537 -0.005952 18 H -0.005880 0.008927 0.013272 -0.001600 0.000187 -0.002793 19 O -0.357416 -0.003676 0.025301 0.002376 0.000231 0.014561 20 O -0.126123 0.036152 -0.059744 0.013726 -0.024320 0.001159 13 14 15 16 17 18 1 C 0.002916 0.001026 0.005093 0.096276 -0.008043 -0.000245 2 H 0.000435 0.000155 0.000313 -0.008130 -0.001666 -0.000159 3 H -0.000124 0.000110 -0.000187 0.013373 -0.005747 -0.000038 4 H 0.000329 -0.000107 0.000002 0.009008 0.013593 -0.000474 5 C -0.002994 -0.010817 -0.010584 -0.340421 0.006446 -0.003132 6 H -0.001337 0.000322 0.001554 -0.024422 0.010025 0.000364 7 C -0.026316 0.005728 0.006923 0.110765 -0.263022 -0.005880 8 H -0.001259 0.001612 0.003595 0.012146 0.102508 0.008927 9 C -0.001440 -0.031451 0.019196 -0.021663 0.041560 0.013272 10 H 0.017102 -0.016465 -0.019433 -0.012998 0.038193 -0.001600 11 H -0.019373 -0.001618 0.003427 0.005429 -0.010537 0.000187 12 C 0.374267 0.448237 0.349285 0.011336 -0.005952 -0.002793 13 H 0.360435 0.009686 -0.007833 -0.000654 0.000089 0.000700 14 H 0.009686 0.349569 -0.004869 0.000567 0.000137 -0.000110 15 H -0.007833 -0.004869 0.378870 -0.003481 -0.000448 -0.000061 16 O -0.000654 0.000567 -0.003481 8.851418 -0.168941 -0.000031 17 O 0.000089 0.000137 -0.000448 -0.168941 8.738878 0.000669 18 H 0.000700 -0.000110 -0.000061 -0.000031 0.000669 0.677394 19 O 0.021689 0.001012 -0.000538 0.009118 -0.001489 0.046219 20 O -0.007910 -0.001589 -0.000761 -0.000825 0.008139 0.121268 19 20 1 C -0.006768 -0.011962 2 H 0.007746 -0.003428 3 H 0.005828 0.000459 4 H 0.000482 -0.004664 5 C 0.068098 0.027115 6 H -0.029220 0.000083 7 C -0.357416 -0.126123 8 H -0.003676 0.036152 9 C 0.025301 -0.059744 10 H 0.002376 0.013726 11 H 0.000231 -0.024320 12 C 0.014561 0.001159 13 H 0.021689 -0.007910 14 H 0.001012 -0.001589 15 H -0.000538 -0.000761 16 O 0.009118 -0.000825 17 O -0.001489 0.008139 18 H 0.046219 0.121268 19 O 8.891324 -0.160954 20 O -0.160954 8.460451 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.003163 0.001649 -0.002578 -0.000871 -0.003024 0.001904 2 H 0.001649 0.001758 -0.001666 -0.000077 -0.007741 0.000147 3 H -0.002578 -0.001666 0.003490 0.000927 0.003373 0.000331 4 H -0.000871 -0.000077 0.000927 -0.001896 0.006391 -0.000715 5 C -0.003024 -0.007741 0.003373 0.006391 0.012191 0.012188 6 H 0.001904 0.000147 0.000331 -0.000715 0.012188 -0.002629 7 C 0.023610 0.015903 -0.008119 -0.005341 -0.167838 -0.011277 8 H 0.000118 -0.000661 0.000531 -0.000098 -0.003773 0.000270 9 C -0.006411 -0.003663 0.001099 0.000921 0.055055 0.005807 10 H -0.000345 -0.000221 0.000101 0.000093 0.002391 0.001225 11 H -0.000426 -0.000107 -0.000005 0.000028 0.003837 0.000424 12 C 0.001241 0.000437 -0.000031 -0.000096 -0.008570 -0.000674 13 H 0.000230 0.000147 -0.000014 -0.000027 -0.001424 -0.000442 14 H -0.000099 -0.000055 0.000016 0.000010 0.000561 0.000061 15 H 0.000669 0.000434 -0.000108 -0.000086 -0.005002 -0.000417 16 O -0.004463 -0.000372 0.000697 0.000033 0.010595 -0.000999 17 O -0.002024 -0.000883 0.000271 -0.000654 0.034849 0.001027 18 H 0.000346 0.000168 0.000004 -0.000052 -0.001769 -0.000195 19 O -0.002628 -0.003806 0.001522 0.001393 0.019639 0.001948 20 O -0.002036 -0.001389 0.000106 0.000374 0.011920 0.001194 7 8 9 10 11 12 1 C 0.023610 0.000118 -0.006411 -0.000345 -0.000426 0.001241 2 H 0.015903 -0.000661 -0.003663 -0.000221 -0.000107 0.000437 3 H -0.008119 0.000531 0.001099 0.000101 -0.000005 -0.000031 4 H -0.005341 -0.000098 0.000921 0.000093 0.000028 -0.000096 5 C -0.167838 -0.003773 0.055055 0.002391 0.003837 -0.008570 6 H -0.011277 0.000270 0.005807 0.001225 0.000424 -0.000674 7 C 1.269617 -0.007601 -0.188943 -0.020231 -0.022974 0.024579 8 H -0.007601 -0.081876 0.016311 0.001766 0.005067 -0.002759 9 C -0.188943 0.016311 0.058052 0.004136 0.013799 -0.014521 10 H -0.020231 0.001766 0.004136 0.003413 -0.000494 -0.004037 11 H -0.022974 0.005067 0.013799 -0.000494 0.008000 0.000776 12 C 0.024579 -0.002759 -0.014521 -0.004037 0.000776 0.046762 13 H 0.006334 -0.000499 -0.004777 0.000398 -0.001738 -0.002443 14 H -0.000347 -0.000054 -0.000700 -0.000183 0.000220 0.005146 15 H 0.008352 -0.001096 -0.006006 -0.000687 -0.001072 -0.002089 16 O 0.004829 0.001428 -0.006978 -0.000923 -0.000461 0.001288 17 O -0.172241 -0.037709 0.029532 0.005585 0.001043 -0.003412 18 H 0.009627 -0.001000 -0.002767 -0.000058 -0.000191 0.000342 19 O -0.139973 0.009137 0.010137 0.001191 0.000155 -0.000979 20 O -0.047003 0.002918 0.017589 0.000390 0.003183 -0.003063 13 14 15 16 17 18 1 C 0.000230 -0.000099 0.000669 -0.004463 -0.002024 0.000346 2 H 0.000147 -0.000055 0.000434 -0.000372 -0.000883 0.000168 3 H -0.000014 0.000016 -0.000108 0.000697 0.000271 0.000004 4 H -0.000027 0.000010 -0.000086 0.000033 -0.000654 -0.000052 5 C -0.001424 0.000561 -0.005002 0.010595 0.034849 -0.001769 6 H -0.000442 0.000061 -0.000417 -0.000999 0.001027 -0.000195 7 C 0.006334 -0.000347 0.008352 0.004829 -0.172241 0.009627 8 H -0.000499 -0.000054 -0.001096 0.001428 -0.037709 -0.001000 9 C -0.004777 -0.000700 -0.006006 -0.006978 0.029532 -0.002767 10 H 0.000398 -0.000183 -0.000687 -0.000923 0.005585 -0.000058 11 H -0.001738 0.000220 -0.001072 -0.000461 0.001043 -0.000191 12 C -0.002443 0.005146 -0.002089 0.001288 -0.003412 0.000342 13 H 0.000743 -0.001509 0.003053 0.000146 -0.000323 0.000132 14 H -0.001509 0.001321 -0.001285 -0.000006 0.000137 -0.000047 15 H 0.003053 -0.001285 0.005059 0.000460 -0.000948 0.000134 16 O 0.000146 -0.000006 0.000460 0.020292 -0.022594 0.000055 17 O -0.000323 0.000137 -0.000948 -0.022594 0.568987 -0.000635 18 H 0.000132 -0.000047 0.000134 0.000055 -0.000635 0.001973 19 O 0.001197 -0.000264 0.001192 -0.000140 0.016731 0.001445 20 O -0.002218 0.000193 -0.001640 -0.000439 0.003922 -0.005337 19 20 1 C -0.002628 -0.002036 2 H -0.003806 -0.001389 3 H 0.001522 0.000106 4 H 0.001393 0.000374 5 C 0.019639 0.011920 6 H 0.001948 0.001194 7 C -0.139973 -0.047003 8 H 0.009137 0.002918 9 C 0.010137 0.017589 10 H 0.001191 0.000390 11 H 0.000155 0.003183 12 C -0.000979 -0.003063 13 H 0.001197 -0.002218 14 H -0.000264 0.000193 15 H 0.001192 -0.001640 16 O -0.000140 -0.000439 17 O 0.016731 0.003922 18 H 0.001445 -0.005337 19 O 0.197334 -0.011104 20 O -0.011104 0.029568 Mulliken charges and spin densities: 1 2 1 C -1.135446 0.001698 2 H 0.284551 0.000004 3 H 0.186110 -0.000051 4 H 0.313707 0.000257 5 C 0.552625 -0.026150 6 H 0.413479 0.009178 7 C 0.698681 0.570963 8 H 0.368347 -0.099579 9 C -0.282558 -0.022328 10 H 0.249588 -0.006493 11 H 0.238812 0.009065 12 C -1.011359 0.037896 13 H 0.281594 -0.003033 14 H 0.248863 0.003115 15 H 0.279936 -0.001081 16 O -0.537869 0.002448 17 O -0.494393 0.420660 18 H 0.145524 0.002176 19 O -0.533923 0.104128 20 O -0.266271 -0.002872 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.351076 0.001908 5 C 0.966105 -0.016973 7 C 0.698681 0.570963 9 C 0.205842 -0.019755 12 C -0.200966 0.036896 16 O -0.537869 0.002448 17 O -0.126046 0.321081 19 O -0.533923 0.104128 20 O -0.120747 -0.000696 APT charges: 1 1 C -2.327202 2 H 0.536125 3 H 0.831106 4 H 0.538575 5 C 0.291159 6 H 0.615278 7 C -0.052028 8 H 0.498229 9 C -0.732308 10 H 0.453267 11 H 0.704538 12 C -2.116777 13 H 0.507713 14 H 0.941740 15 H 0.451437 16 O -0.360455 17 O -0.508678 18 H 0.745052 19 O -0.202733 20 O -0.814039 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.421394 5 C 0.906436 7 C -0.052028 9 C 0.425497 12 C -0.215886 16 O -0.360455 17 O -0.010450 19 O -0.202733 20 O -0.068987 Electronic spatial extent (au): = 1306.8637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7956 Y= 1.5559 Z= 1.6108 Tot= 3.5820 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0407 YY= -49.0131 ZZ= -55.4899 XY= 1.2272 XZ= 6.1589 YZ= -3.4133 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1928 YY= 5.8348 ZZ= -0.6420 XY= 1.2272 XZ= 6.1589 YZ= -3.4133 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.0948 YYY= 27.7829 ZZZ= -2.1171 XYY= -15.5683 XXY= 10.3884 XXZ= 5.0044 XZZ= -3.6010 YZZ= 4.7451 YYZ= -8.9668 XYZ= 1.5248 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -905.5505 YYYY= -383.5384 ZZZZ= -313.3405 XXXY= -16.2706 XXXZ= 20.1955 YYYX= -56.6118 YYYZ= -23.9391 ZZZX= 9.3580 ZZZY= -7.6383 XXYY= -201.6030 XXZZ= -203.8157 YYZZ= -119.7604 XXYZ= -8.9747 YYXZ= 13.5071 ZZXY= -11.2836 N-N= 5.097289766065D+02 E-N=-2.186180812006D+03 KE= 4.946165335831D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 106.233 -8.535 90.291 -3.796 -2.367 93.984 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00127 -1.42569 -0.50872 -0.47556 2 H(1) -0.00002 -0.09740 -0.03475 -0.03249 3 H(1) 0.00019 0.83979 0.29966 0.28012 4 H(1) -0.00010 -0.44946 -0.16038 -0.14993 5 C(13) -0.01551 -17.43131 -6.21993 -5.81446 6 H(1) 0.00330 14.73122 5.25647 4.91381 7 C(13) 0.05780 64.98329 23.18765 21.67609 8 H(1) -0.01459 -65.19602 -23.26356 -21.74705 9 C(13) 0.00687 7.72616 2.75689 2.57717 10 H(1) -0.00003 -0.15231 -0.05435 -0.05081 11 H(1) 0.00352 15.72000 5.60929 5.24363 12 C(13) 0.02086 23.44674 8.36638 7.82099 13 H(1) -0.00058 -2.58192 -0.92129 -0.86123 14 H(1) 0.00156 6.99466 2.49587 2.33317 15 H(1) -0.00052 -2.32317 -0.82897 -0.77493 16 O(17) 0.04693 -28.44749 -10.15077 -9.48906 17 O(17) 0.04081 -24.73654 -8.82661 -8.25122 18 H(1) 0.00040 1.80189 0.64296 0.60104 19 O(17) 0.02405 -14.58019 -5.20257 -4.86343 20 O(17) 0.01784 -10.81745 -3.85994 -3.60831 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001401 -0.003472 0.002072 2 Atom -0.001358 -0.001532 0.002891 3 Atom 0.000341 -0.002443 0.002102 4 Atom 0.000665 0.000798 -0.001463 5 Atom 0.022095 -0.009639 -0.012455 6 Atom -0.001009 -0.004805 0.005815 7 Atom -0.187284 -0.282555 0.469839 8 Atom 0.101362 -0.093182 -0.008180 9 Atom 0.007879 0.011341 -0.019220 10 Atom -0.004793 0.011807 -0.007014 11 Atom 0.007374 -0.004849 -0.002525 12 Atom 0.008887 -0.017512 0.008625 13 Atom 0.004104 -0.001230 -0.002874 14 Atom 0.000656 0.001295 -0.001951 15 Atom -0.001622 -0.001746 0.003368 16 Atom 0.094863 -0.040086 -0.054777 17 Atom 1.794024 -0.880366 -0.913657 18 Atom -0.001175 0.003350 -0.002174 19 Atom 0.110866 -0.302143 0.191277 20 Atom -0.080363 -0.012172 0.092535 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002243 0.004478 0.004224 2 Atom 0.001503 0.003103 0.003892 3 Atom 0.000981 0.003093 0.001634 4 Atom 0.004059 0.002366 0.005494 5 Atom -0.025305 -0.000204 -0.003165 6 Atom -0.002421 0.002052 -0.007092 7 Atom 0.078250 -0.323749 -0.194506 8 Atom -0.032771 -0.114384 0.008139 9 Atom 0.032383 -0.006786 -0.008943 10 Atom 0.004988 -0.001475 0.002708 11 Atom 0.007023 0.007681 0.004236 12 Atom 0.014896 -0.033469 -0.014474 13 Atom 0.000586 -0.005531 -0.000216 14 Atom 0.004846 -0.001048 0.000602 15 Atom 0.002605 -0.001771 -0.005131 16 Atom 0.081368 0.082076 0.087798 17 Atom -0.398758 -0.113528 0.004475 18 Atom -0.005768 0.002956 -0.002595 19 Atom 0.142011 -0.478044 -0.157614 20 Atom 0.000703 0.021670 -0.026091 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0058 -0.773 -0.276 -0.258 0.0328 0.8716 -0.4891 1 C(13) Bbb -0.0023 -0.314 -0.112 -0.105 0.8002 -0.3161 -0.5097 Bcc 0.0081 1.086 0.388 0.362 0.5989 0.3746 0.7078 Baa -0.0039 -2.057 -0.734 -0.686 0.2150 0.7998 -0.5604 2 H(1) Bbb -0.0028 -1.483 -0.529 -0.495 0.8930 -0.3933 -0.2187 Bcc 0.0066 3.540 1.263 1.181 0.3954 0.4534 0.7988 Baa -0.0030 -1.585 -0.565 -0.529 0.0102 0.9500 -0.3122 3 H(1) Bbb -0.0020 -1.044 -0.372 -0.348 0.8162 -0.1883 -0.5463 Bcc 0.0049 2.628 0.938 0.877 0.5777 0.2493 0.7772 Baa -0.0061 -3.230 -1.152 -1.077 0.1498 -0.6711 0.7261 4 H(1) Bbb -0.0021 -1.126 -0.402 -0.376 0.8359 -0.3062 -0.4555 Bcc 0.0082 4.356 1.554 1.453 0.5280 0.6752 0.5151 Baa -0.0243 -3.265 -1.165 -1.089 0.4659 0.8530 0.2353 5 C(13) Bbb -0.0118 -1.583 -0.565 -0.528 -0.1379 -0.1926 0.9715 Bcc 0.0361 4.849 1.730 1.617 0.8740 -0.4851 0.0279 Baa -0.0086 -4.575 -1.632 -1.526 0.1731 0.8930 0.4155 6 H(1) Bbb -0.0016 -0.832 -0.297 -0.278 0.9513 -0.0423 -0.3053 Bcc 0.0101 5.407 1.929 1.804 0.2551 -0.4481 0.8568 Baa -0.3299 -44.267 -15.796 -14.766 0.0412 0.9669 0.2518 7 C(13) Bbb -0.3198 -42.915 -15.313 -14.315 0.9282 -0.1303 0.3485 Bcc 0.6497 87.182 31.109 29.081 -0.3697 -0.2194 0.9029 Baa -0.1020 -54.446 -19.428 -18.161 0.3194 0.8949 0.3117 8 H(1) Bbb -0.0752 -40.110 -14.312 -13.379 0.4332 -0.4304 0.7919 Bcc 0.1772 94.557 33.740 31.541 0.8428 -0.1179 -0.5251 Baa -0.0235 -3.148 -1.123 -1.050 -0.5866 0.6647 0.4627 9 C(13) Bbb -0.0205 -2.757 -0.984 -0.920 0.4472 -0.2104 0.8693 Bcc 0.0440 5.906 2.107 1.970 0.6752 0.7169 -0.1739 Baa -0.0089 -4.757 -1.697 -1.587 0.5713 -0.2401 0.7848 10 H(1) Bbb -0.0045 -2.410 -0.860 -0.804 0.7804 -0.1373 -0.6100 Bcc 0.0134 7.167 2.557 2.391 0.2542 0.9610 0.1089 Baa -0.0083 -4.433 -1.582 -1.479 -0.2308 0.9053 -0.3566 11 H(1) Bbb -0.0066 -3.546 -1.265 -1.183 -0.5418 0.1849 0.8199 Bcc 0.0150 7.979 2.847 2.661 0.8082 0.3824 0.4478 Baa -0.0248 -3.327 -1.187 -1.110 0.7361 -0.2906 0.6114 12 C(13) Bbb -0.0239 -3.213 -1.146 -1.072 0.0126 0.9089 0.4168 Bcc 0.0487 6.540 2.334 2.181 0.6768 0.2991 -0.6727 Baa -0.0059 -3.162 -1.128 -1.055 0.4837 -0.0202 0.8750 13 H(1) Bbb -0.0013 -0.680 -0.242 -0.227 -0.0542 0.9971 0.0530 Bcc 0.0072 3.842 1.371 1.281 0.8735 0.0731 -0.4812 Baa -0.0044 -2.368 -0.845 -0.790 0.6674 -0.6090 0.4285 14 H(1) Bbb -0.0014 -0.749 -0.267 -0.250 -0.2893 0.3182 0.9028 Bcc 0.0058 3.117 1.112 1.040 0.6862 0.7265 -0.0362 Baa -0.0054 -2.906 -1.037 -0.969 -0.3772 0.8314 0.4081 15 H(1) Bbb -0.0020 -1.078 -0.385 -0.360 0.8743 0.1742 0.4531 Bcc 0.0075 3.985 1.422 1.329 -0.3056 -0.5277 0.7925 Baa -0.1357 9.821 3.504 3.276 -0.0343 -0.6599 0.7506 16 O(17) Bbb -0.0507 3.668 1.309 1.223 0.6201 -0.6030 -0.5018 Bcc 0.1864 -13.488 -4.813 -4.499 0.7838 0.4482 0.4299 Baa -0.9441 68.314 24.376 22.787 0.1478 0.8955 0.4197 17 O(17) Bbb -0.9127 66.045 23.566 22.030 -0.0240 -0.4210 0.9067 Bcc 1.8568 -134.358 -47.942 -44.817 0.9887 -0.1441 -0.0407 Baa -0.0055 -2.955 -1.055 -0.986 0.8180 0.4142 -0.3992 18 H(1) Bbb -0.0031 -1.651 -0.589 -0.551 0.1670 0.4932 0.8538 Bcc 0.0086 4.607 1.644 1.537 -0.5505 0.7650 -0.3342 Baa -0.3483 25.206 8.994 8.408 -0.0648 0.9719 0.2264 19 O(17) Bbb -0.3284 23.766 8.480 7.927 0.7475 -0.1031 0.6563 Bcc 0.6768 -48.971 -17.474 -16.335 -0.6611 -0.2118 0.7197 Baa -0.0833 6.025 2.150 2.010 0.9898 -0.0577 -0.1306 20 O(17) Bbb -0.0178 1.290 0.460 0.430 0.0849 0.9733 0.2134 Bcc 0.1011 -7.315 -2.610 -2.440 0.1148 -0.2223 0.9682 --------------------------------------------------------------------------------- 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 -0.000571216 -0.000722102 -0.000273265 2 1 0.001975449 -0.002171323 -0.002715760 3 1 -0.003531837 0.000746640 -0.002037698 4 1 -0.001374789 -0.002707993 0.002024745 5 6 0.003625522 -0.003280763 -0.007338553 6 1 -0.000235431 0.002532262 -0.002376145 7 6 -0.003859624 0.004781820 0.007502471 8 1 0.011164991 -0.002925218 -0.002234793 9 6 0.000425918 0.000131383 -0.000131479 10 1 -0.001668126 0.003185312 0.001132333 11 1 0.002388995 -0.000530931 0.003146423 12 6 0.000991931 0.000417462 -0.000710443 13 1 0.002460003 -0.002681739 -0.001145162 14 1 0.002751815 0.003415585 0.000596329 15 1 -0.001572683 0.001188180 -0.003402262 16 8 -0.006360245 0.013048976 -0.005846519 17 8 -0.011290091 -0.004964484 0.015877788 18 1 -0.001226685 -0.011680286 0.001895819 19 8 -0.009963735 -0.004920345 -0.011259485 20 8 0.015869837 0.007137564 0.007295653 ------------------------------------------------------------------- Cartesian Forces: Max 0.015877788 RMS 0.005549900 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017819815 RMS 0.003740293 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08638 0.00053 0.00193 0.00234 0.00374 Eigenvalues --- 0.00416 0.00921 0.01317 0.02758 0.02995 Eigenvalues --- 0.03517 0.03611 0.03766 0.04329 0.04436 Eigenvalues --- 0.04486 0.04579 0.05347 0.06325 0.06486 Eigenvalues --- 0.07053 0.09743 0.10520 0.11871 0.11917 Eigenvalues --- 0.12229 0.12619 0.13816 0.14231 0.15205 Eigenvalues --- 0.15903 0.17008 0.17285 0.19795 0.20992 Eigenvalues --- 0.23414 0.24407 0.25899 0.26287 0.26674 Eigenvalues --- 0.28892 0.30201 0.31723 0.32745 0.32916 Eigenvalues --- 0.32940 0.33110 0.33214 0.33459 0.33676 Eigenvalues --- 0.33775 0.34054 0.44219 0.48757 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 -0.74034 0.59408 0.14054 -0.10770 0.08231 D25 D27 D26 D34 R6 1 0.07421 0.07032 0.06735 -0.06265 -0.06020 RFO step: Lambda0=6.636768335D-04 Lambda=-4.73833751D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03245353 RMS(Int)= 0.00157979 Iteration 2 RMS(Cart)= 0.00152934 RMS(Int)= 0.00003977 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00003965 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06966 -0.00397 0.00000 -0.01200 -0.01200 2.05766 R2 2.06900 -0.00412 0.00000 -0.01183 -0.01183 2.05717 R3 2.06568 -0.00355 0.00000 -0.01006 -0.01006 2.05562 R4 2.88221 -0.00664 0.00000 -0.01786 -0.01786 2.86434 R5 2.07397 -0.00335 0.00000 -0.00974 -0.00974 2.06424 R6 2.93949 -0.00882 0.00000 -0.01970 -0.01960 2.91990 R7 2.71791 -0.01048 0.00000 -0.03277 -0.03277 2.68514 R8 2.53707 -0.00163 0.00000 -0.07298 -0.07294 2.46413 R9 2.86666 -0.00747 0.00000 -0.01688 -0.01688 2.84978 R10 2.61128 -0.01072 0.00000 -0.01614 -0.01614 2.59514 R11 2.38927 -0.01215 0.00000 0.03553 0.03547 2.42473 R12 2.07036 -0.00374 0.00000 -0.01068 -0.01068 2.05968 R13 2.06836 -0.00397 0.00000 -0.01182 -0.01182 2.05653 R14 2.91222 -0.00684 0.00000 -0.02247 -0.02247 2.88975 R15 2.06824 -0.00379 0.00000 -0.01070 -0.01070 2.05753 R16 2.07094 -0.00441 0.00000 -0.01284 -0.01284 2.05810 R17 2.07173 -0.00388 0.00000 -0.01115 -0.01115 2.06058 R18 2.71309 -0.01384 0.00000 -0.07316 -0.07327 2.63982 R19 1.84267 -0.01189 0.00000 -0.02484 -0.02484 1.81784 R20 2.76166 -0.01782 0.00000 -0.07388 -0.07388 2.68778 A1 1.89529 0.00048 0.00000 0.00238 0.00239 1.89768 A2 1.89931 0.00065 0.00000 0.00071 0.00068 1.89999 A3 1.93564 -0.00042 0.00000 -0.00367 -0.00368 1.93196 A4 1.89488 0.00071 0.00000 0.00379 0.00379 1.89867 A5 1.89732 -0.00034 0.00000 0.00214 0.00214 1.89947 A6 1.94045 -0.00103 0.00000 -0.00502 -0.00503 1.93542 A7 1.93098 0.00069 0.00000 0.00044 0.00042 1.93139 A8 2.01400 -0.00103 0.00000 -0.01083 -0.01087 2.00313 A9 1.96887 -0.00017 0.00000 0.00495 0.00488 1.97375 A10 1.94380 -0.00020 0.00000 0.00143 0.00140 1.94520 A11 1.82293 0.00028 0.00000 0.01006 0.01001 1.83294 A12 1.76876 0.00051 0.00000 -0.00412 -0.00403 1.76473 A13 1.53746 -0.00125 0.00000 0.00741 0.00748 1.54495 A14 2.05456 -0.00039 0.00000 -0.01585 -0.01590 2.03866 A15 1.90872 0.00094 0.00000 0.00775 0.00765 1.91637 A16 1.88340 0.00012 0.00000 -0.00161 -0.00160 1.88180 A17 1.96789 0.00056 0.00000 0.00725 0.00716 1.97505 A18 2.04774 -0.00020 0.00000 -0.00188 -0.00186 2.04588 A19 2.32866 -0.00243 0.00000 -0.02023 -0.02017 2.30849 A20 1.86061 0.00060 0.00000 -0.00106 -0.00107 1.85954 A21 1.90381 0.00075 0.00000 0.00269 0.00271 1.90652 A22 1.98305 -0.00286 0.00000 -0.01121 -0.01121 1.97184 A23 1.86944 -0.00028 0.00000 0.00222 0.00221 1.87165 A24 1.92939 0.00088 0.00000 0.00242 0.00238 1.93177 A25 1.91355 0.00102 0.00000 0.00549 0.00548 1.91904 A26 1.94012 -0.00044 0.00000 -0.00165 -0.00166 1.93847 A27 1.91526 -0.00020 0.00000 0.00432 0.00433 1.91959 A28 1.95151 -0.00075 0.00000 -0.00392 -0.00392 1.94759 A29 1.88743 0.00042 0.00000 0.00078 0.00078 1.88821 A30 1.88939 0.00049 0.00000 -0.00068 -0.00069 1.88870 A31 1.87792 0.00055 0.00000 0.00132 0.00133 1.87924 A32 1.81981 0.00064 0.00000 0.00315 0.00309 1.82291 A33 1.61776 0.00282 0.00000 0.00682 0.00664 1.62440 A34 1.91803 -0.00340 0.00000 0.00421 0.00421 1.92224 A35 1.72251 -0.00057 0.00000 0.02162 0.02162 1.74412 D1 -1.08347 0.00034 0.00000 0.00853 0.00853 -1.07494 D2 1.14316 -0.00019 0.00000 0.00180 0.00179 1.14495 D3 -3.11830 -0.00037 0.00000 -0.00752 -0.00749 -3.12579 D4 0.99905 0.00046 0.00000 0.01059 0.01058 1.00963 D5 -3.05751 -0.00006 0.00000 0.00386 0.00384 -3.05366 D6 -1.03578 -0.00024 0.00000 -0.00546 -0.00543 -1.04121 D7 3.08397 0.00050 0.00000 0.01357 0.01355 3.09753 D8 -0.97258 -0.00002 0.00000 0.00684 0.00681 -0.96577 D9 1.04914 -0.00020 0.00000 -0.00248 -0.00246 1.04668 D10 1.55784 0.00025 0.00000 -0.00757 -0.00753 1.55031 D11 -2.81817 -0.00035 0.00000 -0.00772 -0.00770 -2.82587 D12 -0.42276 0.00000 0.00000 -0.01893 -0.01895 -0.44171 D13 -2.50516 0.00016 0.00000 -0.01490 -0.01489 -2.52005 D14 -0.59798 -0.00044 0.00000 -0.01505 -0.01506 -0.61304 D15 1.79743 -0.00008 0.00000 -0.02626 -0.02631 1.77112 D16 -0.57494 0.00066 0.00000 -0.00502 -0.00503 -0.57998 D17 1.33223 0.00006 0.00000 -0.00517 -0.00520 1.32703 D18 -2.55554 0.00041 0.00000 -0.01639 -0.01645 -2.57199 D19 -1.35469 0.00105 0.00000 0.02198 0.02202 -1.33267 D20 2.83046 0.00012 0.00000 0.01235 0.01233 2.84279 D21 0.80909 0.00004 0.00000 0.00888 0.00888 0.81797 D22 0.23426 -0.00029 0.00000 0.00322 0.00320 0.23746 D23 -1.83525 0.00054 0.00000 0.01765 0.01765 -1.81760 D24 2.15806 0.00026 0.00000 0.01576 0.01578 2.17384 D25 -0.80227 0.00099 0.00000 -0.00230 -0.00233 -0.80460 D26 -2.81538 0.00063 0.00000 -0.00567 -0.00569 -2.82107 D27 1.32728 0.00073 0.00000 -0.00701 -0.00703 1.32025 D28 0.89914 -0.00059 0.00000 -0.00061 -0.00057 0.89858 D29 -1.11397 -0.00095 0.00000 -0.00398 -0.00392 -1.11789 D30 3.02869 -0.00085 0.00000 -0.00532 -0.00526 3.02343 D31 -3.13876 0.00014 0.00000 0.00647 0.00643 -3.13233 D32 1.13131 -0.00022 0.00000 0.00310 0.00307 1.13438 D33 -1.00922 -0.00012 0.00000 0.00177 0.00174 -1.00748 D34 -3.11805 -0.00012 0.00000 0.02429 0.02438 -3.09368 D35 1.48506 0.00067 0.00000 0.00925 0.00919 1.49425 D36 -0.71937 0.00014 0.00000 0.00639 0.00636 -0.71301 D37 0.23114 0.00005 0.00000 0.00176 0.00178 0.23292 D38 1.07946 -0.00001 0.00000 0.00089 0.00089 1.08035 D39 -3.11671 0.00011 0.00000 0.00362 0.00362 -3.11309 D40 -1.03434 0.00019 0.00000 0.00564 0.00563 -1.02871 D41 -3.11279 -0.00056 0.00000 -0.00638 -0.00638 -3.11918 D42 -1.02578 -0.00044 0.00000 -0.00365 -0.00366 -1.02943 D43 1.05659 -0.00036 0.00000 -0.00164 -0.00165 1.05495 D44 -1.05569 0.00026 0.00000 0.00116 0.00117 -1.05452 D45 1.03133 0.00038 0.00000 0.00389 0.00390 1.03523 D46 3.11370 0.00046 0.00000 0.00590 0.00591 3.11960 D47 -0.61495 -0.00049 0.00000 -0.00781 -0.00774 -0.62269 D48 -2.44237 0.00067 0.00000 0.14005 0.14005 -2.30232 Item Value Threshold Converged? Maximum Force 0.017820 0.000450 NO RMS Force 0.003740 0.000300 NO Maximum Displacement 0.111136 0.001800 NO RMS Displacement 0.032538 0.001200 NO Predicted change in Energy=-2.131357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.722516 0.967639 1.235276 2 1 0 1.077060 1.477227 1.948954 3 1 0 2.630555 0.653903 1.747232 4 1 0 1.989629 1.663791 0.443251 5 6 0 1.032406 -0.257071 0.668428 6 1 0 0.805881 -0.973432 1.461355 7 6 0 -0.213526 0.043233 -0.194670 8 1 0 0.569233 0.130637 -1.233880 9 6 0 -1.168604 -1.099612 -0.431132 10 1 0 -0.559711 -1.961739 -0.703060 11 1 0 -1.800037 -0.868005 -1.286693 12 6 0 -2.036476 -1.414284 0.787965 13 1 0 -2.664111 -0.564488 1.051414 14 1 0 -2.685151 -2.262591 0.574104 15 1 0 -1.429797 -1.672176 1.656546 16 8 0 1.839478 -0.973704 -0.255729 17 8 0 1.791143 -0.211049 -1.425105 18 1 0 -1.769198 2.407635 -0.850073 19 8 0 -0.756321 1.249109 0.175671 20 8 0 -1.940081 1.503121 -0.570760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088866 0.000000 3 H 1.088606 1.769718 0.000000 4 H 1.087787 1.770517 1.769470 0.000000 5 C 1.515745 2.156277 2.132550 2.157937 0.000000 6 H 2.158493 2.513369 2.461581 3.064758 1.092346 7 C 2.578281 2.883935 3.497528 2.808389 1.545143 8 H 2.850854 3.493083 3.661951 2.679712 1.995902 9 C 3.925433 4.165084 4.717382 4.286652 2.600645 10 H 4.188910 4.640979 4.798261 4.577951 2.705865 11 H 4.705136 4.924146 5.581313 4.874861 3.495494 12 C 4.472546 4.404866 5.194109 5.079656 3.281992 13 H 4.650130 4.355518 5.477419 5.195420 3.728997 14 H 5.504458 5.480026 6.175669 6.106321 4.225072 15 H 4.133180 4.035911 4.680313 4.928817 3.006883 16 O 2.450630 3.383633 2.699399 2.732673 1.420913 17 O 2.910609 3.839853 3.393593 2.654276 2.227259 18 H 4.314433 4.098951 5.401795 4.044103 4.153973 19 O 2.710465 2.560831 3.780873 2.789946 2.389756 20 O 4.118632 3.931002 5.194706 4.061608 3.670088 6 7 8 9 10 6 H 0.000000 7 C 2.194361 0.000000 8 H 2.922203 1.303960 0.000000 9 C 2.737887 1.508039 2.275521 0.000000 10 H 2.743408 2.097192 2.436046 1.089935 0.000000 11 H 3.788627 2.130701 2.571676 1.088271 1.753651 12 C 2.954116 2.532405 3.642027 1.529189 2.168801 13 H 3.517972 2.815566 4.019985 2.172750 3.075547 14 H 3.825761 3.466520 4.425761 2.159382 2.497829 15 H 2.350447 2.801596 3.949788 2.180471 2.531528 16 O 2.004171 2.291881 1.946760 3.015822 2.632950 17 O 3.143823 2.365868 1.283114 3.246172 3.018738 18 H 4.837907 2.905179 3.286379 3.582877 4.536066 19 O 3.005520 1.373287 2.234929 2.460626 3.334722 20 O 4.219375 2.292097 2.936001 2.718252 3.732048 11 12 13 14 15 11 H 0.000000 12 C 2.158363 0.000000 13 H 2.511074 1.088800 0.000000 14 H 2.488144 1.089100 1.764036 0.000000 15 H 3.073504 1.090413 1.765414 1.759597 0.000000 16 O 3.784195 4.038122 4.707270 4.777250 3.851340 17 O 3.653400 4.582153 5.109536 5.314402 4.691047 18 H 3.304755 4.166735 3.640060 4.967722 4.800332 19 O 2.776694 3.017842 2.774117 4.026310 3.343721 20 O 2.480809 3.219734 2.725927 4.005799 3.912007 16 17 18 19 20 16 O 0.000000 17 O 1.396932 0.000000 18 H 4.980888 4.456927 0.000000 19 O 3.444587 3.344267 1.849393 0.000000 20 O 4.529788 4.194082 0.961957 1.422312 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 1.718004 0.996700 1.216634 2 1 0 1.067579 1.512226 1.921481 3 1 0 2.626972 0.696492 1.735012 4 1 0 1.982234 1.683094 0.415181 5 6 0 1.037337 -0.240677 0.666113 6 1 0 0.813828 -0.946993 1.468847 7 6 0 -0.208645 0.038757 -0.203895 8 1 0 0.575826 0.116358 -1.242593 9 6 0 -1.155554 -1.113760 -0.425815 10 1 0 -0.540324 -1.975633 -0.683932 11 1 0 -1.786611 -0.898789 -1.285983 12 6 0 -2.024021 -1.416568 0.795861 13 1 0 -2.657892 -0.567272 1.045638 14 1 0 -2.666548 -2.272205 0.592926 15 1 0 -1.417572 -1.657798 1.669375 16 8 0 1.851224 -0.965184 -0.245848 17 8 0 1.800410 -0.219868 -1.426246 18 1 0 -1.778580 2.382958 -0.896782 19 8 0 -0.760288 1.246203 0.147787 20 8 0 -1.944051 1.481455 -0.604764 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0883008 1.2081496 1.0550261 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 515.7138297282 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 = 515.7018221758 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.76D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts093.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.004782 0.000168 -0.002961 Ang= 0.64 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7601 S= 0.5050 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) = -497.809558034 A.U. after 17 cycles NFock= 17 Conv=0.63D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7599, 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 0.000123862 0.000065486 -0.000058703 2 1 -0.000004986 -0.000025202 -0.000007273 3 1 0.000038185 0.000008813 0.000006168 4 1 -0.000053710 0.000027758 0.000008014 5 6 -0.000408852 0.000046549 0.000710219 6 1 -0.000017797 0.000166438 0.000083237 7 6 0.000204536 -0.000112462 -0.000328050 8 1 -0.000102276 0.000272511 0.000041539 9 6 -0.000069174 -0.000088195 0.000105021 10 1 0.000005013 -0.000018196 0.000006201 11 1 -0.000007189 0.000029194 0.000006861 12 6 -0.000082390 -0.000130590 0.000008070 13 1 0.000014315 0.000021637 -0.000008584 14 1 -0.000030648 -0.000029814 0.000030612 15 1 -0.000050660 0.000001820 0.000013070 16 8 0.000143846 -0.000695883 0.000156013 17 8 0.000871078 0.000230336 -0.001147095 18 1 0.000051092 0.000314792 -0.000558192 19 8 0.001124552 -0.000467473 0.001474075 20 8 -0.001748797 0.000382480 -0.000541203 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748797 RMS 0.000433304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002114904 RMS 0.000287375 Search for a saddle point. Step number 2 out of a maximum of 113 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 --- -0.08778 -0.00198 0.00192 0.00232 0.00364 Eigenvalues --- 0.00412 0.00923 0.01311 0.02756 0.02999 Eigenvalues --- 0.03517 0.03610 0.03767 0.04329 0.04436 Eigenvalues --- 0.04486 0.04579 0.05350 0.06324 0.06485 Eigenvalues --- 0.07052 0.09748 0.10538 0.11872 0.11920 Eigenvalues --- 0.12228 0.12623 0.13820 0.14231 0.15206 Eigenvalues --- 0.15908 0.17010 0.17535 0.19800 0.21033 Eigenvalues --- 0.23410 0.24585 0.25926 0.26539 0.26834 Eigenvalues --- 0.28984 0.30425 0.31721 0.32745 0.32926 Eigenvalues --- 0.32957 0.33110 0.33217 0.33463 0.33686 Eigenvalues --- 0.33801 0.34059 0.44549 0.48828 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 -0.74043 0.59060 0.14095 -0.10935 0.08083 D25 D27 D26 D34 A33 1 0.07481 0.07094 0.06805 -0.06515 0.06460 RFO step: Lambda0=2.468530292D-07 Lambda=-2.23601452D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02736322 RMS(Int)= 0.05359091 Iteration 2 RMS(Cart)= 0.03116275 RMS(Int)= 0.03402989 Iteration 3 RMS(Cart)= 0.03176309 RMS(Int)= 0.01455130 Iteration 4 RMS(Cart)= 0.02347416 RMS(Int)= 0.00173954 Iteration 5 RMS(Cart)= 0.00163097 RMS(Int)= 0.00003634 Iteration 6 RMS(Cart)= 0.00000445 RMS(Int)= 0.00003625 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05766 -0.00001 0.00000 -0.00055 -0.00055 2.05711 R2 2.05717 0.00003 0.00000 -0.00004 -0.00004 2.05712 R3 2.05562 0.00000 0.00000 -0.00028 -0.00028 2.05534 R4 2.86434 0.00009 0.00000 -0.00001 -0.00001 2.86433 R5 2.06424 -0.00005 0.00000 -0.00084 -0.00084 2.06340 R6 2.91990 0.00017 0.00000 0.00130 0.00128 2.92118 R7 2.68514 0.00075 0.00000 0.00559 0.00557 2.69071 R8 2.46413 0.00061 0.00000 0.02710 0.02706 2.49119 R9 2.84978 0.00028 0.00000 -0.00042 -0.00042 2.84936 R10 2.59514 0.00053 0.00000 0.01074 0.01074 2.60587 R11 2.42473 0.00068 0.00000 -0.01373 -0.01372 2.41101 R12 2.05968 0.00002 0.00000 -0.00028 -0.00028 2.05940 R13 2.05653 0.00000 0.00000 -0.00058 -0.00058 2.05595 R14 2.88975 0.00015 0.00000 0.00108 0.00108 2.89082 R15 2.05753 0.00001 0.00000 -0.00005 -0.00005 2.05749 R16 2.05810 0.00004 0.00000 -0.00016 -0.00016 2.05794 R17 2.06058 -0.00002 0.00000 -0.00036 -0.00036 2.06022 R18 2.63982 0.00083 0.00000 0.00951 0.00958 2.64940 R19 1.81784 0.00047 0.00000 0.00377 0.00377 1.82160 R20 2.68778 0.00211 0.00000 0.00883 0.00883 2.69661 A1 1.89768 0.00000 0.00000 0.00141 0.00141 1.89909 A2 1.89999 0.00000 0.00000 -0.00134 -0.00134 1.89865 A3 1.93196 -0.00004 0.00000 -0.00210 -0.00210 1.92986 A4 1.89867 0.00000 0.00000 0.00025 0.00025 1.89892 A5 1.89947 0.00004 0.00000 0.00075 0.00075 1.90022 A6 1.93542 0.00000 0.00000 0.00109 0.00109 1.93651 A7 1.93139 -0.00003 0.00000 -0.00019 -0.00021 1.93118 A8 2.00313 0.00003 0.00000 -0.00124 -0.00119 2.00194 A9 1.97375 -0.00004 0.00000 -0.00037 -0.00041 1.97334 A10 1.94520 0.00000 0.00000 0.00111 0.00111 1.94630 A11 1.83294 0.00007 0.00000 0.00420 0.00426 1.83720 A12 1.76473 -0.00003 0.00000 -0.00321 -0.00326 1.76147 A13 1.54495 -0.00001 0.00000 -0.01017 -0.01022 1.53473 A14 2.03866 0.00001 0.00000 -0.00062 -0.00058 2.03808 A15 1.91637 0.00000 0.00000 -0.00250 -0.00248 1.91389 A16 1.88180 0.00003 0.00000 -0.00064 -0.00070 1.88110 A17 1.97505 0.00006 0.00000 0.01234 0.01239 1.98743 A18 2.04588 -0.00007 0.00000 0.00040 0.00035 2.04623 A19 2.30849 0.00028 0.00000 0.00504 0.00487 2.31336 A20 1.85954 -0.00007 0.00000 0.00146 0.00146 1.86100 A21 1.90652 -0.00009 0.00000 -0.00306 -0.00306 1.90346 A22 1.97184 0.00025 0.00000 0.00092 0.00091 1.97275 A23 1.87165 0.00005 0.00000 0.00365 0.00366 1.87531 A24 1.93177 -0.00006 0.00000 0.00020 0.00019 1.93196 A25 1.91904 -0.00009 0.00000 -0.00290 -0.00291 1.91613 A26 1.93847 -0.00006 0.00000 0.00054 0.00054 1.93900 A27 1.91959 0.00005 0.00000 -0.00025 -0.00025 1.91934 A28 1.94759 0.00007 0.00000 0.00120 0.00120 1.94879 A29 1.88821 0.00000 0.00000 0.00022 0.00022 1.88842 A30 1.88870 -0.00002 0.00000 -0.00193 -0.00193 1.88677 A31 1.87924 -0.00005 0.00000 0.00017 0.00017 1.87942 A32 1.82291 0.00018 0.00000 -0.00070 -0.00083 1.82207 A33 1.62440 -0.00044 0.00000 -0.00324 -0.00327 1.62113 A34 1.92224 0.00037 0.00000 0.02019 0.02019 1.94243 A35 1.74412 0.00042 0.00000 0.02190 0.02190 1.76602 D1 -1.07494 0.00002 0.00000 0.01386 0.01387 -1.06107 D2 1.14495 0.00002 0.00000 0.01421 0.01423 1.15918 D3 -3.12579 -0.00002 0.00000 0.00893 0.00890 -3.11689 D4 1.00963 0.00002 0.00000 0.01480 0.01480 1.02444 D5 -3.05366 0.00002 0.00000 0.01514 0.01516 -3.03850 D6 -1.04121 -0.00002 0.00000 0.00986 0.00983 -1.03139 D7 3.09753 0.00005 0.00000 0.01624 0.01625 3.11378 D8 -0.96577 0.00005 0.00000 0.01659 0.01661 -0.94916 D9 1.04668 0.00001 0.00000 0.01130 0.01127 1.05795 D10 1.55031 -0.00004 0.00000 -0.02199 -0.02193 1.52837 D11 -2.82587 0.00000 0.00000 -0.02816 -0.02816 -2.85403 D12 -0.44171 -0.00009 0.00000 -0.03099 -0.03099 -0.47270 D13 -2.52005 -0.00005 0.00000 -0.02233 -0.02226 -2.54230 D14 -0.61304 -0.00001 0.00000 -0.02849 -0.02848 -0.64152 D15 1.77112 -0.00011 0.00000 -0.03132 -0.03131 1.73981 D16 -0.57998 0.00002 0.00000 -0.01876 -0.01865 -0.59863 D17 1.32703 0.00005 0.00000 -0.02492 -0.02488 1.30215 D18 -2.57199 -0.00004 0.00000 -0.02775 -0.02771 -2.59970 D19 -1.33267 0.00011 0.00000 0.01847 0.01850 -1.31416 D20 2.84279 0.00012 0.00000 0.01616 0.01620 2.85899 D21 0.81797 0.00011 0.00000 0.01475 0.01480 0.83277 D22 0.23746 0.00007 0.00000 0.02983 0.02992 0.26738 D23 -1.81760 0.00005 0.00000 0.03413 0.03417 -1.78344 D24 2.17384 0.00007 0.00000 0.02421 0.02419 2.19803 D25 -0.80460 -0.00004 0.00000 0.00957 0.00960 -0.79501 D26 -2.82107 -0.00001 0.00000 0.00604 0.00607 -2.81500 D27 1.32025 -0.00001 0.00000 0.01137 0.01140 1.33165 D28 0.89858 -0.00002 0.00000 -0.00309 -0.00312 0.89545 D29 -1.11789 0.00000 0.00000 -0.00662 -0.00665 -1.12454 D30 3.02343 0.00001 0.00000 -0.00129 -0.00132 3.02211 D31 -3.13233 0.00003 0.00000 0.01391 0.01391 -3.11842 D32 1.13438 0.00006 0.00000 0.01038 0.01039 1.14477 D33 -1.00748 0.00006 0.00000 0.01571 0.01571 -0.99176 D34 -3.09368 0.00003 0.00000 0.00724 0.00719 -3.08649 D35 1.49425 0.00001 0.00000 0.01513 0.01518 1.50943 D36 -0.71301 -0.00003 0.00000 0.00389 0.00389 -0.70912 D37 0.23292 -0.00005 0.00000 -0.02326 -0.02326 0.20966 D38 1.08035 -0.00002 0.00000 0.00079 0.00079 1.08114 D39 -3.11309 -0.00002 0.00000 0.00124 0.00124 -3.11185 D40 -1.02871 -0.00001 0.00000 0.00206 0.00206 -1.02665 D41 -3.11918 0.00002 0.00000 0.00340 0.00340 -3.11577 D42 -1.02943 0.00002 0.00000 0.00385 0.00385 -1.02558 D43 1.05495 0.00004 0.00000 0.00467 0.00467 1.05962 D44 -1.05452 -0.00001 0.00000 0.00622 0.00622 -1.04830 D45 1.03523 -0.00002 0.00000 0.00667 0.00666 1.04189 D46 3.11960 0.00000 0.00000 0.00749 0.00748 3.12709 D47 -0.62269 0.00007 0.00000 0.00162 0.00167 -0.62103 D48 -2.30232 0.00067 0.00000 0.73988 0.73988 -1.56244 Item Value Threshold Converged? Maximum Force 0.002115 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.641387 0.001800 NO RMS Displacement 0.104164 0.001200 NO Predicted change in Energy=-1.134484D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.742675 0.958802 1.248665 2 1 0 1.120608 1.452054 1.993466 3 1 0 2.665558 0.630758 1.723731 4 1 0 1.986188 1.674162 0.466416 5 6 0 1.029891 -0.249745 0.675238 6 1 0 0.812902 -0.977111 1.460165 7 6 0 -0.230333 0.078471 -0.157635 8 1 0 0.555170 0.202628 -1.209030 9 6 0 -1.182445 -1.059480 -0.426069 10 1 0 -0.573535 -1.910067 -0.731631 11 1 0 -1.821625 -0.797203 -1.266498 12 6 0 -2.042948 -1.418566 0.786676 13 1 0 -2.673329 -0.581283 1.081645 14 1 0 -2.688326 -2.262642 0.547972 15 1 0 -1.431827 -1.701083 1.644175 16 8 0 1.811051 -0.955007 -0.283810 17 8 0 1.759810 -0.153174 -1.432741 18 1 0 -1.645627 2.068228 -1.174800 19 8 0 -0.775487 1.268802 0.275348 20 8 0 -1.983479 1.569600 -0.422187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088574 0.000000 3 H 1.088584 1.770355 0.000000 4 H 1.087637 1.769306 1.769486 0.000000 5 C 1.515739 2.154547 2.133080 2.158595 0.000000 6 H 2.158001 2.505980 2.467193 3.064863 1.091904 7 C 2.577873 2.887735 3.497249 2.801542 1.545823 8 H 2.832355 3.483786 3.638423 2.649593 1.995110 9 C 3.928680 4.179235 4.720771 4.278968 2.600573 10 H 4.185309 4.647595 4.793362 4.564450 2.703133 11 H 4.702535 4.933889 5.578114 4.859020 3.493020 12 C 4.494025 4.439020 5.219946 5.089350 3.289514 13 H 4.679834 4.399981 5.512262 5.213122 3.740177 14 H 5.522902 5.513293 6.198245 6.111969 4.230022 15 H 4.160395 4.071757 4.715123 4.945931 3.017495 16 O 2.452717 3.384765 2.697230 2.739715 1.423860 17 O 2.902882 3.837217 3.376129 2.645222 2.232865 18 H 4.310987 4.250840 5.390188 4.004867 3.994251 19 O 2.717460 2.565285 3.787573 2.797798 2.392757 20 O 4.129049 3.935042 5.205760 4.069251 3.687106 6 7 8 9 10 6 H 0.000000 7 C 2.195420 0.000000 8 H 2.929643 1.318279 0.000000 9 C 2.747011 1.507815 2.285880 0.000000 10 H 2.756190 2.097985 2.442409 1.089788 0.000000 11 H 3.795759 2.128048 2.579170 1.087962 1.755641 12 C 2.967213 2.533460 3.655315 1.529758 2.169333 13 H 3.528989 2.817680 4.035457 2.173616 3.076162 14 H 3.839698 3.467047 4.436764 2.159637 2.496804 15 H 2.365757 2.803020 3.963969 2.181686 2.534717 16 O 2.009536 2.291559 1.942520 2.998695 2.607477 17 O 3.153476 2.374916 1.275853 3.239081 3.003786 18 H 4.718209 2.645150 2.885333 3.249260 4.143985 19 O 2.995145 1.378969 2.260697 2.465461 3.340658 20 O 4.224775 2.316673 2.988724 2.748405 3.767198 11 12 13 14 15 11 H 0.000000 12 C 2.156526 0.000000 13 H 2.507150 1.088774 0.000000 14 H 2.488169 1.089016 1.764086 0.000000 15 H 3.072614 1.090224 1.764006 1.759487 0.000000 16 O 3.766552 4.026678 4.702531 4.758798 3.845779 17 O 3.642676 4.581267 5.114503 5.306505 4.695741 18 H 2.872295 4.020322 3.628722 4.776149 4.711691 19 O 2.782098 3.014940 2.770331 4.025465 3.335369 20 O 2.518097 3.223976 2.713614 4.015481 3.907881 16 17 18 19 20 16 O 0.000000 17 O 1.402001 0.000000 18 H 4.677867 4.074084 0.000000 19 O 3.456611 3.371545 1.870603 0.000000 20 O 4.559741 4.242804 0.963951 1.426982 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 1.735674 1.012377 1.191888 2 1 0 1.098986 1.543509 1.897238 3 1 0 2.651284 0.715414 1.700303 4 1 0 1.990268 1.684191 0.375309 5 6 0 1.037252 -0.229386 0.674494 6 1 0 0.809174 -0.912920 1.494870 7 6 0 -0.209409 0.046327 -0.196935 8 1 0 0.593862 0.115316 -1.239938 9 6 0 -1.152686 -1.109054 -0.417905 10 1 0 -0.535552 -1.972585 -0.665085 11 1 0 -1.778037 -0.896812 -1.282516 12 6 0 -2.032931 -1.403965 0.797972 13 1 0 -2.671300 -0.554403 1.034947 14 1 0 -2.671075 -2.262899 0.595588 15 1 0 -1.435861 -1.635592 1.680266 16 8 0 1.837489 -0.983405 -0.230191 17 8 0 1.803464 -0.246975 -1.422718 18 1 0 -1.613750 1.970043 -1.347570 19 8 0 -0.766214 1.256448 0.159620 20 8 0 -1.962913 1.512551 -0.574273 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0906098 1.2047747 1.0503064 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 515.1694516738 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 = 515.1572851016 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.55D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts093.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007484 0.000083 0.001683 Ang= 0.88 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 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) = -497.809218749 A.U. after 18 cycles NFock= 18 Conv=0.41D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5050 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7599, 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 -0.000198011 -0.000059104 -0.000062717 2 1 -0.000017323 0.000098793 0.000092717 3 1 -0.000016701 -0.000085956 0.000045259 4 1 0.000017513 0.000020305 0.000031153 5 6 0.001003839 0.000442490 -0.001761244 6 1 -0.000116903 -0.000420372 -0.000224826 7 6 -0.001805697 0.000902241 0.002994936 8 1 0.001177454 -0.000220734 -0.000350973 9 6 -0.000081991 0.000196531 0.000008566 10 1 -0.000071873 0.000035205 -0.000212773 11 1 -0.000350474 -0.000606754 -0.000216562 12 6 0.000056247 0.000354424 0.000030100 13 1 0.000058669 -0.000009979 -0.000206356 14 1 0.000035017 -0.000064480 -0.000070384 15 1 0.000204838 -0.000097065 -0.000060986 16 8 -0.000028303 0.001246545 -0.000623767 17 8 -0.001737339 -0.000773911 0.002170406 18 1 -0.000523594 0.001483602 -0.000094844 19 8 -0.001439174 -0.000227306 -0.002668999 20 8 0.003833807 -0.002214473 0.001181294 ------------------------------------------------------------------- Cartesian Forces: Max 0.003833807 RMS 0.001025521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003486038 RMS 0.000581245 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08767 0.00192 0.00232 0.00343 0.00385 Eigenvalues --- 0.00412 0.00937 0.01314 0.02760 0.02999 Eigenvalues --- 0.03518 0.03611 0.03767 0.04329 0.04436 Eigenvalues --- 0.04486 0.04579 0.05352 0.06324 0.06486 Eigenvalues --- 0.07053 0.09752 0.10539 0.11872 0.11919 Eigenvalues --- 0.12228 0.12623 0.13822 0.14231 0.15206 Eigenvalues --- 0.15909 0.17016 0.17633 0.19808 0.21040 Eigenvalues --- 0.23409 0.24610 0.25961 0.26548 0.26880 Eigenvalues --- 0.28986 0.30447 0.31722 0.32746 0.32927 Eigenvalues --- 0.32958 0.33111 0.33217 0.33463 0.33686 Eigenvalues --- 0.33801 0.34059 0.44633 0.48831 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 0.74098 -0.59106 -0.14190 0.10847 -0.08087 D25 D27 D26 D34 A33 1 -0.07458 -0.07076 -0.06774 0.06415 -0.06409 RFO step: Lambda0=1.190433409D-05 Lambda=-1.07782799D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03050905 RMS(Int)= 0.02369734 Iteration 2 RMS(Cart)= 0.03165079 RMS(Int)= 0.00500221 Iteration 3 RMS(Cart)= 0.00667528 RMS(Int)= 0.00013819 Iteration 4 RMS(Cart)= 0.00016032 RMS(Int)= 0.00000763 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05711 0.00012 0.00000 0.00047 0.00047 2.05758 R2 2.05712 0.00003 0.00000 0.00012 0.00012 2.05725 R3 2.05534 0.00000 0.00000 0.00013 0.00013 2.05546 R4 2.86433 -0.00008 0.00000 -0.00004 -0.00004 2.86429 R5 2.06340 0.00014 0.00000 0.00061 0.00061 2.06400 R6 2.92118 -0.00040 0.00000 -0.00070 -0.00070 2.92048 R7 2.69071 -0.00099 0.00000 -0.00324 -0.00325 2.68746 R8 2.49119 -0.00035 0.00000 -0.01780 -0.01780 2.47339 R9 2.84936 0.00037 0.00000 0.00137 0.00137 2.85073 R10 2.60587 -0.00207 0.00000 -0.00816 -0.00816 2.59771 R11 2.41101 -0.00142 0.00000 0.01180 0.01180 2.42282 R12 2.05940 -0.00001 0.00000 0.00020 0.00020 2.05960 R13 2.05595 0.00023 0.00000 0.00064 0.00064 2.05659 R14 2.89082 -0.00049 0.00000 -0.00101 -0.00101 2.88982 R15 2.05749 -0.00010 0.00000 -0.00004 -0.00004 2.05744 R16 2.05794 0.00004 0.00000 0.00021 0.00021 2.05815 R17 2.06022 0.00009 0.00000 0.00030 0.00030 2.06052 R18 2.64940 -0.00176 0.00000 -0.00736 -0.00735 2.64205 R19 1.82160 0.00066 0.00000 -0.00110 -0.00110 1.82050 R20 2.69661 -0.00349 0.00000 -0.00606 -0.00606 2.69054 A1 1.89909 -0.00001 0.00000 -0.00095 -0.00095 1.89813 A2 1.89865 -0.00006 0.00000 0.00045 0.00045 1.89910 A3 1.92986 0.00010 0.00000 0.00099 0.00098 1.93085 A4 1.89892 0.00003 0.00000 0.00016 0.00016 1.89908 A5 1.90022 -0.00014 0.00000 -0.00064 -0.00064 1.89958 A6 1.93651 0.00007 0.00000 -0.00003 -0.00003 1.93648 A7 1.93118 0.00016 0.00000 0.00039 0.00038 1.93156 A8 2.00194 -0.00008 0.00000 0.00023 0.00024 2.00218 A9 1.97334 0.00002 0.00000 0.00083 0.00082 1.97416 A10 1.94630 -0.00014 0.00000 -0.00073 -0.00073 1.94557 A11 1.83720 -0.00016 0.00000 -0.00297 -0.00296 1.83424 A12 1.76147 0.00018 0.00000 0.00208 0.00207 1.76355 A13 1.53473 -0.00031 0.00000 0.00509 0.00509 1.53982 A14 2.03808 0.00008 0.00000 0.00020 0.00020 2.03828 A15 1.91389 -0.00006 0.00000 0.00228 0.00228 1.91617 A16 1.88110 0.00000 0.00000 0.00030 0.00028 1.88138 A17 1.98743 -0.00022 0.00000 -0.00826 -0.00826 1.97918 A18 2.04623 0.00033 0.00000 0.00058 0.00056 2.04679 A19 2.31336 -0.00035 0.00000 -0.00306 -0.00309 2.31027 A20 1.86100 0.00006 0.00000 -0.00095 -0.00095 1.86006 A21 1.90346 0.00069 0.00000 0.00413 0.00413 1.90760 A22 1.97275 -0.00060 0.00000 -0.00130 -0.00130 1.97145 A23 1.87531 -0.00026 0.00000 -0.00347 -0.00347 1.87183 A24 1.93196 0.00023 0.00000 0.00035 0.00035 1.93232 A25 1.91613 -0.00010 0.00000 0.00110 0.00110 1.91723 A26 1.93900 -0.00016 0.00000 -0.00112 -0.00112 1.93788 A27 1.91934 -0.00006 0.00000 0.00031 0.00031 1.91964 A28 1.94879 -0.00021 0.00000 -0.00082 -0.00082 1.94796 A29 1.88842 0.00011 0.00000 0.00016 0.00016 1.88858 A30 1.88677 0.00024 0.00000 0.00173 0.00173 1.88850 A31 1.87942 0.00009 0.00000 -0.00017 -0.00017 1.87924 A32 1.82207 -0.00031 0.00000 0.00064 0.00061 1.82268 A33 1.62113 0.00079 0.00000 0.00202 0.00201 1.62314 A34 1.94243 -0.00051 0.00000 -0.01313 -0.01313 1.92930 A35 1.76602 0.00125 0.00000 -0.00898 -0.00898 1.75705 D1 -1.06107 0.00003 0.00000 -0.00339 -0.00339 -1.06445 D2 1.15918 -0.00009 0.00000 -0.00387 -0.00386 1.15532 D3 -3.11689 0.00010 0.00000 -0.00042 -0.00043 -3.11732 D4 1.02444 -0.00001 0.00000 -0.00436 -0.00436 1.02008 D5 -3.03850 -0.00013 0.00000 -0.00484 -0.00484 -3.04334 D6 -1.03139 0.00007 0.00000 -0.00140 -0.00140 -1.03279 D7 3.11378 -0.00001 0.00000 -0.00459 -0.00459 3.10919 D8 -0.94916 -0.00013 0.00000 -0.00507 -0.00507 -0.95423 D9 1.05795 0.00007 0.00000 -0.00163 -0.00164 1.05632 D10 1.52837 0.00006 0.00000 0.01010 0.01012 1.53849 D11 -2.85403 -0.00009 0.00000 0.01312 0.01312 -2.84091 D12 -0.47270 0.00042 0.00000 0.01674 0.01674 -0.45596 D13 -2.54230 0.00010 0.00000 0.01019 0.01021 -2.53209 D14 -0.64152 -0.00005 0.00000 0.01321 0.01321 -0.62831 D15 1.73981 0.00046 0.00000 0.01683 0.01683 1.75664 D16 -0.59863 -0.00005 0.00000 0.00760 0.00762 -0.59101 D17 1.30215 -0.00020 0.00000 0.01061 0.01062 1.31277 D18 -2.59970 0.00031 0.00000 0.01423 0.01424 -2.58546 D19 -1.31416 -0.00010 0.00000 -0.00955 -0.00954 -1.32370 D20 2.85899 -0.00020 0.00000 -0.00854 -0.00853 2.85047 D21 0.83277 -0.00006 0.00000 -0.00753 -0.00752 0.82526 D22 0.26738 0.00007 0.00000 -0.01095 -0.01092 0.25646 D23 -1.78344 0.00009 0.00000 -0.01294 -0.01292 -1.79636 D24 2.19803 -0.00017 0.00000 -0.00715 -0.00717 2.19087 D25 -0.79501 0.00024 0.00000 -0.00280 -0.00280 -0.79780 D26 -2.81500 0.00017 0.00000 -0.00030 -0.00029 -2.81529 D27 1.33165 0.00020 0.00000 -0.00381 -0.00381 1.32785 D28 0.89545 -0.00009 0.00000 0.00347 0.00346 0.89892 D29 -1.12454 -0.00017 0.00000 0.00597 0.00597 -1.11857 D30 3.02211 -0.00013 0.00000 0.00246 0.00245 3.02456 D31 -3.11842 -0.00013 0.00000 -0.00742 -0.00742 -3.12584 D32 1.14477 -0.00020 0.00000 -0.00491 -0.00491 1.13986 D33 -0.99176 -0.00017 0.00000 -0.00843 -0.00843 -1.00019 D34 -3.08649 -0.00069 0.00000 -0.01910 -0.01911 -3.10559 D35 1.50943 -0.00021 0.00000 -0.02275 -0.02274 1.48669 D36 -0.70912 -0.00030 0.00000 -0.01564 -0.01564 -0.72476 D37 0.20966 -0.00004 0.00000 0.00728 0.00728 0.21694 D38 1.08114 0.00021 0.00000 0.00197 0.00197 1.08311 D39 -3.11185 0.00021 0.00000 0.00165 0.00165 -3.11021 D40 -1.02665 0.00016 0.00000 0.00110 0.00110 -1.02555 D41 -3.11577 0.00005 0.00000 0.00013 0.00013 -3.11564 D42 -1.02558 0.00005 0.00000 -0.00020 -0.00020 -1.02578 D43 1.05962 -0.00001 0.00000 -0.00074 -0.00074 1.05888 D44 -1.04830 -0.00019 0.00000 -0.00325 -0.00325 -1.05155 D45 1.04189 -0.00019 0.00000 -0.00358 -0.00358 1.03832 D46 3.12709 -0.00024 0.00000 -0.00412 -0.00412 3.12297 D47 -0.62103 -0.00003 0.00000 0.00132 0.00133 -0.61970 D48 -1.56244 -0.00224 0.00000 -0.43284 -0.43284 -1.99528 Item Value Threshold Converged? Maximum Force 0.003486 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.462838 0.001800 NO RMS Displacement 0.063377 0.001200 NO Predicted change in Energy=-6.363751D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.728781 0.964884 1.239460 2 1 0 1.095766 1.463675 1.971605 3 1 0 2.647318 0.646919 1.729707 4 1 0 1.978404 1.672260 0.451800 5 6 0 1.029823 -0.254261 0.671531 6 1 0 0.810672 -0.975962 1.461515 7 6 0 -0.225242 0.056292 -0.175104 8 1 0 0.555968 0.163839 -1.219736 9 6 0 -1.176002 -1.087684 -0.426247 10 1 0 -0.564431 -1.942831 -0.713613 11 1 0 -1.812670 -0.846420 -1.275271 12 6 0 -2.038775 -1.424282 0.790655 13 1 0 -2.671167 -0.581978 1.066313 14 1 0 -2.682224 -2.274130 0.567210 15 1 0 -1.428606 -1.689203 1.654623 16 8 0 1.824247 -0.965271 -0.269660 17 8 0 1.771440 -0.186121 -1.429338 18 1 0 -1.680683 2.313151 -1.006041 19 8 0 -0.771237 1.253137 0.223783 20 8 0 -1.956493 1.532130 -0.514096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088823 0.000000 3 H 1.088647 1.770005 0.000000 4 H 1.087704 1.769848 1.769693 0.000000 5 C 1.515718 2.155422 2.132640 2.158603 0.000000 6 H 2.158499 2.508645 2.465550 3.065322 1.092224 7 C 2.577739 2.886892 3.496962 2.803643 1.545452 8 H 2.839861 3.487923 3.647783 2.663210 1.994050 9 C 3.927516 4.173734 4.719614 4.282351 2.601033 10 H 4.186661 4.644452 4.794992 4.570895 2.703986 11 H 4.706015 4.933330 5.581348 4.868138 3.495777 12 C 4.483751 4.422702 5.208758 5.083416 3.286249 13 H 4.667152 4.381100 5.498778 5.203626 3.736385 14 H 5.513629 5.496974 6.187725 6.108090 4.227297 15 H 4.145556 4.051367 4.698538 4.934970 3.011545 16 O 2.451950 3.384336 2.697049 2.738766 1.422141 17 O 2.906736 3.839892 3.382407 2.652374 2.228965 18 H 4.299365 4.158924 5.384443 3.990608 4.093005 19 O 2.713813 2.566108 3.784419 2.790731 2.390930 20 O 4.120433 3.936963 5.197434 4.054134 3.676273 6 7 8 9 10 6 H 0.000000 7 C 2.194809 0.000000 8 H 2.924572 1.308859 0.000000 9 C 2.742809 1.508542 2.279398 0.000000 10 H 2.748987 2.097984 2.439162 1.089896 0.000000 11 H 3.793244 2.131944 2.575686 1.088300 1.753760 12 C 2.961485 2.532527 3.646435 1.529224 2.169195 13 H 3.526274 2.816212 4.024508 2.172324 3.075450 14 H 3.832146 3.466794 4.429758 2.159471 2.497060 15 H 2.358044 2.800489 3.954015 2.180746 2.533706 16 O 2.006094 2.291929 1.945781 3.006825 2.618874 17 O 3.147054 2.370360 1.282098 3.241361 3.009084 18 H 4.807696 2.811081 3.109312 3.486624 4.409639 19 O 3.000550 1.374649 2.243166 2.462889 3.337019 20 O 4.225017 2.300052 2.946627 2.735016 3.748733 11 12 13 14 15 11 H 0.000000 12 C 2.157104 0.000000 13 H 2.507979 1.088752 0.000000 14 H 2.487813 1.089126 1.764258 0.000000 15 H 3.072795 1.090381 1.765223 1.759592 0.000000 16 O 3.775254 4.032108 4.705367 4.766732 3.848115 17 O 3.647681 4.580300 5.110942 5.308588 4.691520 18 H 3.173767 4.162301 3.695603 4.951904 4.812641 19 O 2.782066 3.016052 2.772587 4.026342 3.337185 20 O 2.501514 3.232572 2.734576 4.022875 3.919055 16 17 18 19 20 16 O 0.000000 17 O 1.398111 0.000000 18 H 4.855393 4.282837 0.000000 19 O 3.449835 3.357005 1.860964 0.000000 20 O 4.537703 4.205655 0.963366 1.423774 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 1.727632 0.991201 1.212657 2 1 0 1.086833 1.505519 1.927072 3 1 0 2.642626 0.687662 1.718426 4 1 0 1.982351 1.680277 0.410540 5 6 0 1.036967 -0.243153 0.667904 6 1 0 0.812736 -0.946408 1.472955 7 6 0 -0.211362 0.043503 -0.196921 8 1 0 0.578789 0.128308 -1.236912 9 6 0 -1.156824 -1.108859 -0.429003 10 1 0 -0.540467 -1.968871 -0.690454 11 1 0 -1.786579 -0.889760 -1.289120 12 6 0 -2.029455 -1.418769 0.787960 13 1 0 -2.666495 -0.571936 1.037831 14 1 0 -2.668644 -2.275548 0.579240 15 1 0 -1.426268 -1.661237 1.663348 16 8 0 1.841583 -0.974160 -0.248997 17 8 0 1.796994 -0.223078 -1.427387 18 1 0 -1.665355 2.275704 -1.094340 19 8 0 -0.764041 1.247965 0.168424 20 8 0 -1.943445 1.505867 -0.586312 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0828379 1.2086727 1.0535963 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 515.4639165159 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 = 515.4518585611 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.68D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts093.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.008311 -0.000133 0.000101 Ang= -0.95 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 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) = -497.809698453 A.U. after 17 cycles NFock= 17 Conv=0.75D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7600, 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 -0.000001343 -0.000029501 0.000051612 2 1 -0.000004429 -0.000001611 -0.000011108 3 1 0.000008418 0.000013954 -0.000002525 4 1 0.000027431 0.000000152 -0.000009481 5 6 -0.000080099 0.000007583 0.000049405 6 1 0.000034210 -0.000029807 -0.000012509 7 6 0.000231840 -0.000511554 -0.000408165 8 1 -0.000136999 -0.000121979 0.000033135 9 6 0.000077084 0.000011483 -0.000065978 10 1 0.000007777 -0.000030587 0.000052384 11 1 0.000080127 0.000110341 0.000062231 12 6 0.000026931 -0.000007767 -0.000022785 13 1 -0.000036465 -0.000008284 0.000051300 14 1 -0.000009329 0.000014556 0.000000399 15 1 -0.000017079 0.000013885 0.000026847 16 8 0.000052850 -0.000006199 0.000057634 17 8 0.000025848 0.000074559 -0.000022709 18 1 0.000074704 -0.000200989 0.000171731 19 8 -0.000421290 0.000563861 -0.000066571 20 8 0.000059813 0.000137903 0.000065155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563861 RMS 0.000140904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599307 RMS 0.000083802 Search for a saddle point. Step number 4 out of a maximum of 113 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 --- -0.08781 0.00192 0.00234 0.00365 0.00411 Eigenvalues --- 0.00467 0.00950 0.01314 0.02761 0.02999 Eigenvalues --- 0.03519 0.03615 0.03768 0.04329 0.04436 Eigenvalues --- 0.04486 0.04579 0.05352 0.06325 0.06487 Eigenvalues --- 0.07053 0.09763 0.10538 0.11872 0.11920 Eigenvalues --- 0.12229 0.12623 0.13824 0.14231 0.15207 Eigenvalues --- 0.15909 0.17017 0.17648 0.19810 0.21043 Eigenvalues --- 0.23411 0.24616 0.25980 0.26564 0.26897 Eigenvalues --- 0.28999 0.30457 0.31770 0.32746 0.32928 Eigenvalues --- 0.32959 0.33111 0.33217 0.33463 0.33687 Eigenvalues --- 0.33803 0.34059 0.44672 0.48834 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 -0.74069 0.59111 0.14174 -0.10907 0.08081 D25 D27 D26 D34 A33 1 0.07483 0.07104 0.06801 -0.06467 0.06455 RFO step: Lambda0=1.330244830D-07 Lambda=-5.09736783D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00307040 RMS(Int)= 0.00000633 Iteration 2 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05758 -0.00001 0.00000 -0.00003 -0.00003 2.05754 R2 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R3 2.05546 0.00001 0.00000 0.00006 0.00006 2.05553 R4 2.86429 0.00001 0.00000 0.00002 0.00002 2.86432 R5 2.06400 0.00000 0.00000 0.00002 0.00002 2.06402 R6 2.92048 0.00005 0.00000 0.00008 0.00007 2.92055 R7 2.68746 -0.00001 0.00000 0.00022 0.00022 2.68768 R8 2.47339 -0.00009 0.00000 -0.00007 -0.00007 2.47332 R9 2.85073 -0.00018 0.00000 -0.00086 -0.00086 2.84987 R10 2.59771 0.00060 0.00000 0.00199 0.00199 2.59970 R11 2.42282 0.00004 0.00000 -0.00153 -0.00152 2.42129 R12 2.05960 0.00001 0.00000 0.00007 0.00007 2.05967 R13 2.05659 -0.00007 0.00000 -0.00017 -0.00017 2.05642 R14 2.88982 0.00006 0.00000 0.00023 0.00023 2.89004 R15 2.05744 0.00003 0.00000 0.00006 0.00006 2.05750 R16 2.05815 -0.00001 0.00000 -0.00001 -0.00001 2.05814 R17 2.06052 0.00001 0.00000 0.00004 0.00004 2.06056 R18 2.64205 0.00005 0.00000 0.00035 0.00035 2.64240 R19 1.82050 -0.00023 0.00000 -0.00048 -0.00048 1.82002 R20 2.69054 -0.00025 0.00000 -0.00123 -0.00123 2.68931 A1 1.89813 0.00000 0.00000 0.00012 0.00012 1.89825 A2 1.89910 0.00001 0.00000 0.00005 0.00005 1.89915 A3 1.93085 -0.00001 0.00000 0.00017 0.00017 1.93102 A4 1.89908 -0.00002 0.00000 -0.00021 -0.00021 1.89887 A5 1.89958 0.00002 0.00000 0.00008 0.00008 1.89966 A6 1.93648 0.00000 0.00000 -0.00022 -0.00022 1.93626 A7 1.93156 -0.00001 0.00000 -0.00003 -0.00003 1.93153 A8 2.00218 0.00002 0.00000 0.00057 0.00057 2.00275 A9 1.97416 -0.00001 0.00000 -0.00042 -0.00042 1.97374 A10 1.94557 0.00001 0.00000 -0.00024 -0.00024 1.94533 A11 1.83424 0.00000 0.00000 -0.00044 -0.00044 1.83380 A12 1.76355 0.00000 0.00000 0.00049 0.00049 1.76404 A13 1.53982 0.00002 0.00000 0.00075 0.00074 1.54056 A14 2.03828 0.00000 0.00000 0.00048 0.00048 2.03877 A15 1.91617 -0.00002 0.00000 -0.00061 -0.00061 1.91556 A16 1.88138 0.00000 0.00000 0.00094 0.00094 1.88232 A17 1.97918 0.00001 0.00000 -0.00095 -0.00095 1.97823 A18 2.04679 0.00000 0.00000 -0.00036 -0.00036 2.04644 A19 2.31027 0.00001 0.00000 0.00064 0.00063 2.31090 A20 1.86006 0.00002 0.00000 0.00025 0.00025 1.86031 A21 1.90760 -0.00011 0.00000 -0.00099 -0.00099 1.90661 A22 1.97145 0.00004 0.00000 0.00023 0.00023 1.97168 A23 1.87183 0.00004 0.00000 0.00071 0.00071 1.87254 A24 1.93232 -0.00004 0.00000 -0.00037 -0.00037 1.93194 A25 1.91723 0.00004 0.00000 0.00018 0.00018 1.91741 A26 1.93788 0.00007 0.00000 0.00049 0.00049 1.93837 A27 1.91964 -0.00001 0.00000 -0.00010 -0.00010 1.91954 A28 1.94796 0.00002 0.00000 0.00009 0.00009 1.94805 A29 1.88858 -0.00003 0.00000 -0.00022 -0.00022 1.88836 A30 1.88850 -0.00005 0.00000 -0.00034 -0.00034 1.88816 A31 1.87924 0.00000 0.00000 0.00006 0.00006 1.87930 A32 1.82268 -0.00002 0.00000 0.00003 0.00003 1.82271 A33 1.62314 0.00001 0.00000 -0.00011 -0.00011 1.62303 A34 1.92930 0.00024 0.00000 0.00102 0.00102 1.93032 A35 1.75705 -0.00027 0.00000 -0.00094 -0.00094 1.75610 D1 -1.06445 -0.00002 0.00000 -0.00343 -0.00343 -1.06788 D2 1.15532 0.00000 0.00000 -0.00332 -0.00332 1.15200 D3 -3.11732 0.00000 0.00000 -0.00258 -0.00258 -3.11990 D4 1.02008 -0.00001 0.00000 -0.00313 -0.00313 1.01695 D5 -3.04334 0.00001 0.00000 -0.00302 -0.00302 -3.04636 D6 -1.03279 0.00001 0.00000 -0.00228 -0.00228 -1.03508 D7 3.10919 -0.00002 0.00000 -0.00347 -0.00347 3.10572 D8 -0.95423 0.00000 0.00000 -0.00335 -0.00335 -0.95758 D9 1.05632 0.00000 0.00000 -0.00262 -0.00262 1.05370 D10 1.53849 0.00001 0.00000 0.00413 0.00412 1.54262 D11 -2.84091 0.00002 0.00000 0.00565 0.00565 -2.83526 D12 -0.45596 -0.00001 0.00000 0.00493 0.00493 -0.45103 D13 -2.53209 0.00002 0.00000 0.00435 0.00435 -2.52774 D14 -0.62831 0.00002 0.00000 0.00587 0.00587 -0.62244 D15 1.75664 0.00000 0.00000 0.00516 0.00516 1.76180 D16 -0.59101 0.00001 0.00000 0.00402 0.00401 -0.58700 D17 1.31277 0.00002 0.00000 0.00554 0.00554 1.31831 D18 -2.58546 0.00000 0.00000 0.00482 0.00482 -2.58064 D19 -1.32370 -0.00005 0.00000 -0.00277 -0.00277 -1.32648 D20 2.85047 -0.00002 0.00000 -0.00221 -0.00221 2.84825 D21 0.82526 -0.00003 0.00000 -0.00199 -0.00199 0.82326 D22 0.25646 -0.00004 0.00000 -0.00700 -0.00700 0.24946 D23 -1.79636 -0.00004 0.00000 -0.00790 -0.00790 -1.80426 D24 2.19087 -0.00005 0.00000 -0.00746 -0.00746 2.18341 D25 -0.79780 -0.00001 0.00000 -0.00012 -0.00012 -0.79792 D26 -2.81529 -0.00001 0.00000 -0.00059 -0.00059 -2.81588 D27 1.32785 -0.00002 0.00000 -0.00027 -0.00027 1.32758 D28 0.89892 0.00001 0.00000 0.00147 0.00147 0.90039 D29 -1.11857 0.00001 0.00000 0.00100 0.00100 -1.11757 D30 3.02456 0.00000 0.00000 0.00132 0.00132 3.02589 D31 -3.12584 0.00003 0.00000 0.00072 0.00072 -3.12512 D32 1.13986 0.00002 0.00000 0.00025 0.00025 1.14011 D33 -1.00019 0.00002 0.00000 0.00057 0.00057 -0.99962 D34 -3.10559 0.00004 0.00000 0.00356 0.00356 -3.10203 D35 1.48669 0.00002 0.00000 0.00338 0.00338 1.49007 D36 -0.72476 0.00001 0.00000 0.00325 0.00325 -0.72151 D37 0.21694 0.00002 0.00000 0.00622 0.00622 0.22316 D38 1.08311 -0.00003 0.00000 0.00030 0.00030 1.08341 D39 -3.11021 -0.00004 0.00000 0.00027 0.00027 -3.10993 D40 -1.02555 -0.00003 0.00000 0.00034 0.00034 -1.02521 D41 -3.11564 0.00000 0.00000 0.00052 0.00052 -3.11512 D42 -1.02578 -0.00001 0.00000 0.00050 0.00050 -1.02528 D43 1.05888 -0.00001 0.00000 0.00056 0.00056 1.05944 D44 -1.05155 0.00005 0.00000 0.00128 0.00128 -1.05027 D45 1.03832 0.00004 0.00000 0.00125 0.00125 1.03957 D46 3.12297 0.00004 0.00000 0.00132 0.00132 3.12429 D47 -0.61970 0.00000 0.00000 -0.00145 -0.00145 -0.62115 D48 -1.99528 0.00002 0.00000 0.00261 0.00261 -1.99266 Item Value Threshold Converged? Maximum Force 0.000599 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.008612 0.001800 NO RMS Displacement 0.003071 0.001200 NO Predicted change in Energy=-2.482162D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.727352 0.963842 1.241348 2 1 0 1.091780 1.461345 1.972125 3 1 0 2.644658 0.645897 1.733906 4 1 0 1.979040 1.672321 0.455292 5 6 0 1.031018 -0.254970 0.669459 6 1 0 0.812871 -0.979410 1.457226 7 6 0 -0.224274 0.054830 -0.177186 8 1 0 0.555925 0.161835 -1.222584 9 6 0 -1.176160 -1.088149 -0.425867 10 1 0 -0.565903 -1.944653 -0.712117 11 1 0 -1.812734 -0.846469 -1.274727 12 6 0 -2.038810 -1.422134 0.791992 13 1 0 -2.670648 -0.579145 1.066943 14 1 0 -2.682993 -2.271813 0.570046 15 1 0 -1.428594 -1.686135 1.656233 16 8 0 1.828202 -0.961950 -0.272612 17 8 0 1.772526 -0.181564 -1.431550 18 1 0 -1.681626 2.309637 -1.007924 19 8 0 -0.769514 1.253437 0.221071 20 8 0 -1.957226 1.531391 -0.511979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088805 0.000000 3 H 1.088647 1.770066 0.000000 4 H 1.087738 1.769894 1.769590 0.000000 5 C 1.515731 2.155544 2.132708 2.158487 0.000000 6 H 2.158496 2.510019 2.464471 3.065208 1.092235 7 C 2.578252 2.886143 3.497485 2.805512 1.545491 8 H 2.843663 3.490277 3.652117 2.668725 1.994810 9 C 3.926914 4.170592 4.719130 4.283914 2.601069 10 H 4.187409 4.642617 4.796007 4.574067 2.704430 11 H 4.705323 4.929934 5.580983 4.869786 3.495233 12 C 4.480935 4.416759 5.205654 5.082533 3.286508 13 H 4.664079 4.374793 5.495275 5.202193 3.737033 14 H 5.511011 5.491011 6.184777 6.107693 4.227460 15 H 4.141800 4.044589 4.694230 4.932896 3.011918 16 O 2.451718 3.384306 2.697756 2.737149 1.422259 17 O 2.908329 3.840256 3.386062 2.653245 2.229228 18 H 4.300177 4.158374 5.385387 3.993450 4.092586 19 O 2.712779 2.563949 3.783431 2.790138 2.391289 20 O 4.119755 3.933461 5.196676 4.055819 3.676477 6 7 8 9 10 6 H 0.000000 7 C 2.194680 0.000000 8 H 2.924011 1.308822 0.000000 9 C 2.741187 1.508088 2.279766 0.000000 10 H 2.745681 2.097807 2.440567 1.089932 0.000000 11 H 3.791443 2.130761 2.574866 1.088209 1.754173 12 C 2.961525 2.532444 3.646933 1.529344 2.169061 13 H 3.528093 2.816829 4.025140 2.172801 3.075649 14 H 3.831248 3.466543 4.430208 2.159502 2.496606 15 H 2.358650 2.800495 3.954857 2.180929 2.533801 16 O 2.005877 2.292511 1.945258 3.010914 2.624998 17 O 3.146826 2.369920 1.281292 3.244694 3.015679 18 H 4.808046 2.810366 3.108981 3.484141 4.408098 19 O 3.002936 1.375702 2.243328 2.463111 3.337676 20 O 4.225556 2.301183 2.948995 2.734862 3.749495 11 12 13 14 15 11 H 0.000000 12 C 2.157273 0.000000 13 H 2.508166 1.088783 0.000000 14 H 2.488402 1.089121 1.764138 0.000000 15 H 3.072967 1.090400 1.765046 1.759641 0.000000 16 O 3.778092 4.037194 4.709629 4.772493 3.853779 17 O 3.649764 4.583605 5.112957 5.312925 4.695243 18 H 3.170076 4.158533 3.691653 4.947970 4.809153 19 O 2.781245 3.015916 2.772754 4.026235 3.336939 20 O 2.501375 3.229598 2.730627 4.020183 3.915746 16 17 18 19 20 16 O 0.000000 17 O 1.398298 0.000000 18 H 4.854159 4.279802 0.000000 19 O 3.449608 3.354452 1.859552 0.000000 20 O 4.539109 4.206052 0.963112 1.423123 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 1.724627 0.988310 1.217544 2 1 0 1.080715 1.501009 1.930295 3 1 0 2.637774 0.684248 1.726327 4 1 0 1.982391 1.678994 0.417739 5 6 0 1.036826 -0.245239 0.667338 6 1 0 0.812621 -0.951752 1.469552 7 6 0 -0.210780 0.041590 -0.198544 8 1 0 0.579435 0.126302 -1.238448 9 6 0 -1.157485 -1.109301 -0.429914 10 1 0 -0.542429 -1.970647 -0.690183 11 1 0 -1.786223 -0.889033 -1.290361 12 6 0 -2.031316 -1.417139 0.786864 13 1 0 -2.667810 -0.569622 1.035941 14 1 0 -2.671285 -2.273396 0.578421 15 1 0 -1.429035 -1.659432 1.662948 16 8 0 1.844916 -0.971847 -0.250188 17 8 0 1.798840 -0.218724 -1.427440 18 1 0 -1.665153 2.272744 -1.095710 19 8 0 -0.762730 1.247713 0.166383 20 8 0 -1.943805 1.505515 -0.584537 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0839335 1.2075483 1.0536190 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 515.4309462899 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 = 515.4188888035 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.69D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts093.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000570 0.000350 -0.000054 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 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) = -497.809700739 A.U. after 15 cycles NFock= 15 Conv=0.17D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5050 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7599, 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 -0.000002302 0.000002369 0.000001905 2 1 0.000001233 0.000000725 -0.000000442 3 1 -0.000001514 -0.000002993 -0.000000440 4 1 -0.000002500 -0.000001272 0.000000760 5 6 0.000014140 -0.000009695 -0.000004668 6 1 0.000000601 0.000002018 0.000002378 7 6 -0.000011030 0.000052969 0.000012817 8 1 -0.000000397 0.000007115 0.000007761 9 6 0.000000071 -0.000010207 -0.000002006 10 1 0.000003756 -0.000000293 -0.000000863 11 1 -0.000000701 -0.000001116 -0.000000635 12 6 0.000002928 0.000001111 -0.000002936 13 1 0.000000705 0.000000887 -0.000001992 14 1 0.000000108 0.000000643 -0.000000110 15 1 -0.000000513 0.000001763 -0.000000611 16 8 -0.000010641 -0.000002544 -0.000004335 17 8 0.000000099 -0.000008646 0.000003333 18 1 -0.000011741 0.000014767 -0.000028388 19 8 0.000080154 -0.000066890 0.000048293 20 8 -0.000062457 0.000019290 -0.000029820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080154 RMS 0.000019790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099058 RMS 0.000011923 Search for a saddle point. Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08799 0.00187 0.00218 0.00347 0.00420 Eigenvalues --- 0.00495 0.00938 0.01315 0.02761 0.02999 Eigenvalues --- 0.03519 0.03616 0.03766 0.04329 0.04436 Eigenvalues --- 0.04486 0.04579 0.05355 0.06326 0.06489 Eigenvalues --- 0.07053 0.09781 0.10536 0.11873 0.11921 Eigenvalues --- 0.12229 0.12626 0.13826 0.14231 0.15208 Eigenvalues --- 0.15909 0.17019 0.17663 0.19812 0.21046 Eigenvalues --- 0.23412 0.24622 0.25988 0.26588 0.26927 Eigenvalues --- 0.29012 0.30467 0.31852 0.32746 0.32930 Eigenvalues --- 0.32960 0.33112 0.33218 0.33463 0.33687 Eigenvalues --- 0.33804 0.34059 0.44699 0.48834 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 -0.74056 0.59123 0.14123 -0.10922 0.08087 D25 D27 D26 D34 A33 1 0.07497 0.07123 0.06823 -0.06514 0.06433 RFO step: Lambda0=1.269594221D-10 Lambda=-1.28016131D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051639 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R2 2.05725 0.00000 0.00000 0.00000 0.00000 2.05724 R3 2.05553 0.00000 0.00000 0.00000 0.00000 2.05552 R4 2.86432 0.00000 0.00000 -0.00001 -0.00001 2.86431 R5 2.06402 0.00000 0.00000 0.00000 0.00000 2.06403 R6 2.92055 0.00000 0.00000 0.00004 0.00004 2.92059 R7 2.68768 0.00000 0.00000 -0.00004 -0.00004 2.68765 R8 2.47332 -0.00001 0.00000 0.00004 0.00004 2.47336 R9 2.84987 0.00000 0.00000 0.00005 0.00005 2.84993 R10 2.59970 -0.00003 0.00000 -0.00015 -0.00015 2.59955 R11 2.42129 0.00000 0.00000 -0.00004 -0.00004 2.42125 R12 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R13 2.05642 0.00000 0.00000 0.00000 0.00000 2.05642 R14 2.89004 -0.00001 0.00000 -0.00003 -0.00003 2.89001 R15 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R16 2.05814 0.00000 0.00000 0.00000 0.00000 2.05814 R17 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R18 2.64240 0.00000 0.00000 -0.00003 -0.00003 2.64237 R19 1.82002 0.00002 0.00000 0.00007 0.00007 1.82009 R20 2.68931 0.00010 0.00000 0.00032 0.00032 2.68963 A1 1.89825 0.00000 0.00000 0.00001 0.00001 1.89826 A2 1.89915 0.00000 0.00000 -0.00002 -0.00002 1.89913 A3 1.93102 0.00000 0.00000 0.00000 0.00000 1.93102 A4 1.89887 0.00000 0.00000 0.00002 0.00002 1.89889 A5 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A6 1.93626 0.00000 0.00000 -0.00001 -0.00001 1.93625 A7 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A8 2.00275 0.00000 0.00000 -0.00003 -0.00003 2.00272 A9 1.97374 0.00001 0.00000 0.00007 0.00007 1.97381 A10 1.94533 0.00000 0.00000 0.00000 0.00000 1.94533 A11 1.83380 0.00000 0.00000 0.00001 0.00001 1.83381 A12 1.76404 0.00000 0.00000 -0.00005 -0.00005 1.76399 A13 1.54056 0.00000 0.00000 -0.00009 -0.00009 1.54047 A14 2.03877 -0.00001 0.00000 -0.00015 -0.00015 2.03862 A15 1.91556 0.00001 0.00000 0.00011 0.00011 1.91567 A16 1.88232 0.00000 0.00000 -0.00017 -0.00017 1.88215 A17 1.97823 0.00000 0.00000 0.00013 0.00013 1.97836 A18 2.04644 0.00000 0.00000 0.00012 0.00012 2.04655 A19 2.31090 0.00000 0.00000 0.00001 0.00001 2.31091 A20 1.86031 0.00000 0.00000 -0.00004 -0.00004 1.86027 A21 1.90661 0.00000 0.00000 0.00006 0.00006 1.90667 A22 1.97168 -0.00001 0.00000 -0.00006 -0.00006 1.97162 A23 1.87254 0.00000 0.00000 0.00001 0.00001 1.87255 A24 1.93194 0.00000 0.00000 0.00004 0.00004 1.93199 A25 1.91741 0.00000 0.00000 -0.00001 -0.00001 1.91740 A26 1.93837 0.00000 0.00000 -0.00003 -0.00003 1.93834 A27 1.91954 0.00000 0.00000 0.00002 0.00002 1.91956 A28 1.94805 0.00000 0.00000 0.00000 0.00000 1.94805 A29 1.88836 0.00000 0.00000 0.00001 0.00001 1.88837 A30 1.88816 0.00000 0.00000 -0.00001 -0.00001 1.88815 A31 1.87930 0.00000 0.00000 0.00001 0.00001 1.87931 A32 1.82271 0.00000 0.00000 0.00000 0.00000 1.82270 A33 1.62303 0.00000 0.00000 0.00000 0.00000 1.62303 A34 1.93032 0.00000 0.00000 0.00001 0.00001 1.93033 A35 1.75610 0.00004 0.00000 0.00025 0.00025 1.75635 D1 -1.06788 0.00000 0.00000 -0.00009 -0.00009 -1.06797 D2 1.15200 0.00000 0.00000 -0.00011 -0.00011 1.15190 D3 -3.11990 0.00000 0.00000 -0.00014 -0.00014 -3.12005 D4 1.01695 0.00000 0.00000 -0.00007 -0.00007 1.01687 D5 -3.04636 0.00000 0.00000 -0.00010 -0.00010 -3.04645 D6 -1.03508 0.00000 0.00000 -0.00013 -0.00013 -1.03521 D7 3.10572 0.00000 0.00000 -0.00006 -0.00006 3.10566 D8 -0.95758 0.00000 0.00000 -0.00008 -0.00008 -0.95766 D9 1.05370 0.00000 0.00000 -0.00012 -0.00012 1.05358 D10 1.54262 0.00000 0.00000 -0.00022 -0.00022 1.54240 D11 -2.83526 0.00000 0.00000 -0.00048 -0.00048 -2.83574 D12 -0.45103 0.00000 0.00000 -0.00034 -0.00034 -0.45137 D13 -2.52774 0.00000 0.00000 -0.00024 -0.00024 -2.52798 D14 -0.62244 0.00000 0.00000 -0.00050 -0.00050 -0.62294 D15 1.76180 0.00000 0.00000 -0.00036 -0.00036 1.76143 D16 -0.58700 0.00000 0.00000 -0.00025 -0.00025 -0.58725 D17 1.31831 -0.00001 0.00000 -0.00051 -0.00051 1.31780 D18 -2.58064 0.00000 0.00000 -0.00038 -0.00038 -2.58102 D19 -1.32648 0.00000 0.00000 0.00017 0.00017 -1.32631 D20 2.84825 0.00000 0.00000 0.00012 0.00012 2.84838 D21 0.82326 0.00000 0.00000 0.00014 0.00014 0.82340 D22 0.24946 0.00000 0.00000 0.00044 0.00044 0.24990 D23 -1.80426 0.00001 0.00000 0.00066 0.00066 -1.80360 D24 2.18341 0.00001 0.00000 0.00054 0.00054 2.18395 D25 -0.79792 0.00000 0.00000 0.00039 0.00039 -0.79753 D26 -2.81588 0.00000 0.00000 0.00038 0.00038 -2.81551 D27 1.32758 0.00000 0.00000 0.00038 0.00038 1.32796 D28 0.90039 0.00000 0.00000 0.00014 0.00014 0.90052 D29 -1.11757 0.00000 0.00000 0.00012 0.00012 -1.11746 D30 3.02589 0.00000 0.00000 0.00013 0.00013 3.02601 D31 -3.12512 0.00000 0.00000 0.00026 0.00026 -3.12486 D32 1.14011 0.00000 0.00000 0.00025 0.00025 1.14035 D33 -0.99962 0.00000 0.00000 0.00025 0.00025 -0.99936 D34 -3.10203 0.00000 0.00000 -0.00018 -0.00018 -3.10221 D35 1.49007 0.00000 0.00000 -0.00019 -0.00019 1.48988 D36 -0.72151 0.00000 0.00000 -0.00018 -0.00018 -0.72169 D37 0.22316 0.00000 0.00000 -0.00039 -0.00039 0.22278 D38 1.08341 0.00000 0.00000 0.00031 0.00031 1.08372 D39 -3.10993 0.00000 0.00000 0.00032 0.00032 -3.10961 D40 -1.02521 0.00000 0.00000 0.00034 0.00034 -1.02487 D41 -3.11512 0.00000 0.00000 0.00025 0.00025 -3.11487 D42 -1.02528 0.00000 0.00000 0.00026 0.00026 -1.02502 D43 1.05944 0.00000 0.00000 0.00028 0.00028 1.05972 D44 -1.05027 0.00000 0.00000 0.00028 0.00028 -1.04999 D45 1.03957 0.00000 0.00000 0.00029 0.00029 1.03986 D46 3.12429 0.00000 0.00000 0.00031 0.00031 3.12460 D47 -0.62115 0.00000 0.00000 0.00007 0.00007 -0.62108 D48 -1.99266 0.00002 0.00000 0.00330 0.00330 -1.98937 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002795 0.001800 NO RMS Displacement 0.000516 0.001200 YES Predicted change in Energy=-6.394459D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.727602 0.963750 1.241354 2 1 0 1.092207 1.461362 1.972209 3 1 0 2.644912 0.645635 1.733791 4 1 0 1.979294 1.672194 0.455270 5 6 0 1.030985 -0.254926 0.669536 6 1 0 0.812876 -0.979373 1.457308 7 6 0 -0.224445 0.055150 -0.176840 8 1 0 0.555695 0.162360 -1.222286 9 6 0 -1.176130 -1.087967 -0.425830 10 1 0 -0.565658 -1.944312 -0.712101 11 1 0 -1.812657 -0.846323 -1.274737 12 6 0 -2.038856 -1.422196 0.791889 13 1 0 -2.671059 -0.579418 1.066642 14 1 0 -2.682669 -2.272146 0.569915 15 1 0 -1.428689 -1.685866 1.656265 16 8 0 1.827778 -0.961992 -0.272774 17 8 0 1.772110 -0.181430 -1.431573 18 1 0 -1.681133 2.308383 -1.009403 19 8 0 -0.769732 1.253520 0.221790 20 8 0 -1.957540 1.531738 -0.511329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088804 0.000000 3 H 1.088646 1.770070 0.000000 4 H 1.087736 1.769880 1.769601 0.000000 5 C 1.515725 2.155539 2.132700 2.158470 0.000000 6 H 2.158492 2.510046 2.464437 3.065195 1.092236 7 C 2.578239 2.886072 3.497484 2.805506 1.545511 8 H 2.843433 3.489992 3.651955 2.668413 1.994749 9 C 3.926921 4.170734 4.719079 4.283869 2.600989 10 H 4.187105 4.642482 4.795620 4.573691 2.704110 11 H 4.705370 4.930142 5.580959 4.869779 3.495175 12 C 4.481179 4.417195 5.205842 5.082725 3.286550 13 H 4.664773 4.375728 5.495943 5.202818 3.737394 14 H 5.511111 5.491374 6.184753 6.107771 4.227331 15 H 4.141834 4.044722 4.694266 4.932880 3.011846 16 O 2.451754 3.384324 2.697865 2.737141 1.422241 17 O 2.908256 3.840151 3.386052 2.653115 2.229199 18 H 4.300397 4.159190 5.385584 3.993586 4.092063 19 O 2.712961 2.563978 3.783579 2.790510 2.391332 20 O 4.120046 3.933684 5.196952 4.056193 3.676669 6 7 8 9 10 6 H 0.000000 7 C 2.194701 0.000000 8 H 2.924025 1.308844 0.000000 9 C 2.741195 1.508117 2.279667 0.000000 10 H 2.745505 2.097803 2.440449 1.089933 0.000000 11 H 3.791464 2.130832 2.574740 1.088210 1.754179 12 C 2.961630 2.532404 3.646836 1.529328 2.169079 13 H 3.528510 2.816885 4.025093 2.172765 3.075642 14 H 3.831131 3.466527 4.430103 2.159502 2.496553 15 H 2.358671 2.800288 3.954716 2.180915 2.533924 16 O 2.005869 2.292466 1.945234 3.010442 2.624213 17 O 3.146820 2.369928 1.281272 3.244295 3.015055 18 H 4.807711 2.809299 3.107110 3.482927 4.406596 19 O 3.002826 1.375622 2.243378 2.463155 3.337653 20 O 4.225686 2.301264 2.949069 2.735100 3.749743 11 12 13 14 15 11 H 0.000000 12 C 2.157252 0.000000 13 H 2.508017 1.088781 0.000000 14 H 2.488500 1.089120 1.764143 0.000000 15 H 3.072952 1.090400 1.765039 1.759644 0.000000 16 O 3.777575 4.036849 4.709557 4.771871 3.853539 17 O 3.649279 4.583312 5.112849 5.312448 4.695017 18 H 3.168576 4.158105 3.691790 4.947582 4.808694 19 O 2.781479 3.015816 2.772811 4.026268 3.336455 20 O 2.501791 3.229662 2.730583 4.020502 3.915498 16 17 18 19 20 16 O 0.000000 17 O 1.398281 0.000000 18 H 4.852878 4.278117 0.000000 19 O 3.449658 3.354646 1.859898 0.000000 20 O 4.539188 4.206196 0.963149 1.423290 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 1.724939 0.988524 1.217203 2 1 0 1.081165 1.501502 1.929876 3 1 0 2.638089 0.684457 1.725978 4 1 0 1.982708 1.678967 0.417194 5 6 0 1.036912 -0.245059 0.667374 6 1 0 0.812747 -0.951372 1.469777 7 6 0 -0.210820 0.041777 -0.198360 8 1 0 0.579364 0.126442 -1.238318 9 6 0 -1.157275 -1.109353 -0.429752 10 1 0 -0.541966 -1.970588 -0.689796 11 1 0 -1.785948 -0.889374 -1.290321 12 6 0 -2.031204 -1.417142 0.786948 13 1 0 -2.668095 -0.569797 1.035584 14 1 0 -2.670767 -2.273748 0.578698 15 1 0 -1.428990 -1.658846 1.663240 16 8 0 1.844664 -0.971977 -0.250175 17 8 0 1.798604 -0.218992 -1.427495 18 1 0 -1.664558 2.271027 -1.097945 19 8 0 -0.762872 1.247751 0.166606 20 8 0 -1.944029 1.505574 -0.584492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0839110 1.2075835 1.0536149 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 515.4311869083 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 = 515.4191286955 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.69D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts093.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000069 -0.000031 -0.000007 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5050 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) = -497.809700806 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5050 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7599, 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 0.000000687 -0.000000372 -0.000000387 2 1 0.000000286 -0.000000794 0.000000892 3 1 0.000000403 -0.000000301 -0.000000273 4 1 -0.000000335 0.000000131 0.000000257 5 6 -0.000001507 -0.000000142 0.000002159 6 1 -0.000000954 0.000001229 0.000001343 7 6 0.000003873 -0.000008880 -0.000006380 8 1 0.000002366 0.000004106 0.000000937 9 6 0.000001130 0.000000000 -0.000001591 10 1 -0.000000185 0.000000018 0.000000370 11 1 0.000000756 0.000001480 0.000000538 12 6 -0.000000093 -0.000000108 -0.000000160 13 1 -0.000000418 0.000000483 0.000000103 14 1 -0.000000703 0.000000620 -0.000000475 15 1 -0.000000710 0.000000179 0.000000011 16 8 0.000000683 -0.000004404 0.000004284 17 8 -0.000000129 0.000000776 -0.000005470 18 1 0.000003322 -0.000003680 0.000000193 19 8 -0.000019653 0.000009090 -0.000005949 20 8 0.000011181 0.000000569 0.000009598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019653 RMS 0.000004075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017243 RMS 0.000002182 Search for a saddle point. Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08820 0.00186 0.00238 0.00269 0.00360 Eigenvalues --- 0.00420 0.00932 0.01315 0.02761 0.03002 Eigenvalues --- 0.03519 0.03617 0.03766 0.04330 0.04436 Eigenvalues --- 0.04486 0.04579 0.05359 0.06328 0.06490 Eigenvalues --- 0.07053 0.09793 0.10533 0.11874 0.11921 Eigenvalues --- 0.12229 0.12628 0.13827 0.14233 0.15208 Eigenvalues --- 0.15909 0.17027 0.17681 0.19813 0.21047 Eigenvalues --- 0.23414 0.24629 0.25992 0.26608 0.26953 Eigenvalues --- 0.29023 0.30474 0.31927 0.32746 0.32932 Eigenvalues --- 0.32961 0.33114 0.33218 0.33463 0.33686 Eigenvalues --- 0.33805 0.34059 0.44718 0.48833 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 -0.74044 0.59130 0.14113 -0.10930 0.08084 D25 D27 D26 D34 A33 1 0.07516 0.07144 0.06847 -0.06555 0.06436 RFO step: Lambda0=7.712594452D-12 Lambda=-2.00399371D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034455 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R2 2.05724 0.00000 0.00000 0.00000 0.00000 2.05724 R3 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R4 2.86431 0.00000 0.00000 0.00000 0.00000 2.86431 R5 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R6 2.92059 0.00000 0.00000 -0.00002 -0.00002 2.92058 R7 2.68765 0.00000 0.00000 0.00001 0.00001 2.68766 R8 2.47336 0.00000 0.00000 0.00004 0.00004 2.47340 R9 2.84993 0.00000 0.00000 -0.00001 -0.00001 2.84992 R10 2.59955 0.00001 0.00000 0.00006 0.00006 2.59961 R11 2.42125 0.00000 0.00000 0.00000 0.00000 2.42125 R12 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R13 2.05642 0.00000 0.00000 0.00000 0.00000 2.05642 R14 2.89001 0.00000 0.00000 0.00000 0.00000 2.89002 R15 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R16 2.05814 0.00000 0.00000 0.00000 0.00000 2.05814 R17 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R18 2.64237 0.00000 0.00000 0.00003 0.00003 2.64240 R19 1.82009 0.00000 0.00000 0.00000 0.00000 1.82009 R20 2.68963 -0.00002 0.00000 -0.00016 -0.00016 2.68947 A1 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A2 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A3 1.93102 0.00000 0.00000 -0.00001 -0.00001 1.93101 A4 1.89889 0.00000 0.00000 0.00000 0.00000 1.89889 A5 1.89966 0.00000 0.00000 -0.00001 -0.00001 1.89965 A6 1.93625 0.00000 0.00000 0.00002 0.00002 1.93627 A7 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A8 2.00272 0.00000 0.00000 -0.00002 -0.00002 2.00270 A9 1.97381 0.00000 0.00000 0.00000 0.00000 1.97381 A10 1.94533 0.00000 0.00000 0.00002 0.00002 1.94536 A11 1.83381 0.00000 0.00000 0.00002 0.00002 1.83384 A12 1.76399 0.00000 0.00000 -0.00003 -0.00003 1.76396 A13 1.54047 0.00000 0.00000 -0.00005 -0.00005 1.54043 A14 2.03862 0.00000 0.00000 0.00002 0.00002 2.03864 A15 1.91567 0.00000 0.00000 0.00000 0.00000 1.91566 A16 1.88215 0.00000 0.00000 0.00000 0.00000 1.88215 A17 1.97836 0.00000 0.00000 0.00005 0.00005 1.97841 A18 2.04655 0.00000 0.00000 -0.00002 -0.00002 2.04654 A19 2.31091 0.00000 0.00000 0.00000 0.00000 2.31091 A20 1.86027 0.00000 0.00000 0.00001 0.00001 1.86028 A21 1.90667 0.00000 0.00000 -0.00001 -0.00001 1.90667 A22 1.97162 0.00000 0.00000 -0.00001 -0.00001 1.97161 A23 1.87255 0.00000 0.00000 0.00001 0.00001 1.87256 A24 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A25 1.91740 0.00000 0.00000 -0.00001 -0.00001 1.91739 A26 1.93834 0.00000 0.00000 0.00000 0.00000 1.93834 A27 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A28 1.94805 0.00000 0.00000 0.00000 0.00000 1.94805 A29 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 A30 1.88815 0.00000 0.00000 0.00000 0.00000 1.88815 A31 1.87931 0.00000 0.00000 0.00000 0.00000 1.87931 A32 1.82270 0.00000 0.00000 -0.00001 -0.00001 1.82270 A33 1.62303 0.00000 0.00000 0.00001 0.00001 1.62304 A34 1.93033 0.00000 0.00000 0.00008 0.00008 1.93041 A35 1.75635 -0.00001 0.00000 0.00009 0.00009 1.75644 D1 -1.06797 0.00000 0.00000 0.00030 0.00030 -1.06766 D2 1.15190 0.00000 0.00000 0.00032 0.00032 1.15221 D3 -3.12005 0.00000 0.00000 0.00027 0.00027 -3.11977 D4 1.01687 0.00000 0.00000 0.00029 0.00029 1.01717 D5 -3.04645 0.00000 0.00000 0.00031 0.00031 -3.04614 D6 -1.03521 0.00000 0.00000 0.00027 0.00027 -1.03494 D7 3.10566 0.00000 0.00000 0.00030 0.00030 3.10596 D8 -0.95766 0.00000 0.00000 0.00031 0.00031 -0.95735 D9 1.05358 0.00000 0.00000 0.00027 0.00027 1.05385 D10 1.54240 0.00000 0.00000 -0.00024 -0.00024 1.54216 D11 -2.83574 0.00000 0.00000 -0.00027 -0.00027 -2.83601 D12 -0.45137 0.00000 0.00000 -0.00028 -0.00028 -0.45165 D13 -2.52798 0.00000 0.00000 -0.00024 -0.00024 -2.52822 D14 -0.62294 0.00000 0.00000 -0.00027 -0.00027 -0.62321 D15 1.76143 0.00000 0.00000 -0.00027 -0.00027 1.76116 D16 -0.58725 0.00000 0.00000 -0.00022 -0.00022 -0.58747 D17 1.31780 0.00000 0.00000 -0.00025 -0.00025 1.31755 D18 -2.58102 0.00000 0.00000 -0.00025 -0.00025 -2.58127 D19 -1.32631 0.00000 0.00000 0.00011 0.00011 -1.32620 D20 2.84838 0.00000 0.00000 0.00010 0.00010 2.84848 D21 0.82340 0.00000 0.00000 0.00008 0.00008 0.82348 D22 0.24990 0.00000 0.00000 0.00043 0.00043 0.25033 D23 -1.80360 0.00000 0.00000 0.00042 0.00042 -1.80318 D24 2.18395 0.00000 0.00000 0.00041 0.00041 2.18435 D25 -0.79753 0.00000 0.00000 0.00005 0.00005 -0.79748 D26 -2.81551 0.00000 0.00000 0.00004 0.00004 -2.81547 D27 1.32796 0.00000 0.00000 0.00006 0.00006 1.32802 D28 0.90052 0.00000 0.00000 0.00000 0.00000 0.90052 D29 -1.11746 0.00000 0.00000 -0.00001 -0.00001 -1.11747 D30 3.02601 0.00000 0.00000 0.00001 0.00001 3.02602 D31 -3.12486 0.00000 0.00000 0.00005 0.00005 -3.12480 D32 1.14035 0.00000 0.00000 0.00004 0.00004 1.14039 D33 -0.99936 0.00000 0.00000 0.00006 0.00006 -0.99930 D34 -3.10221 0.00000 0.00000 -0.00005 -0.00005 -3.10227 D35 1.48988 0.00000 0.00000 -0.00002 -0.00002 1.48986 D36 -0.72169 0.00000 0.00000 -0.00004 -0.00004 -0.72173 D37 0.22278 0.00000 0.00000 -0.00040 -0.00040 0.22238 D38 1.08372 0.00000 0.00000 0.00008 0.00008 1.08380 D39 -3.10961 0.00000 0.00000 0.00008 0.00008 -3.10953 D40 -1.02487 0.00000 0.00000 0.00008 0.00008 -1.02479 D41 -3.11487 0.00000 0.00000 0.00009 0.00009 -3.11478 D42 -1.02502 0.00000 0.00000 0.00009 0.00009 -1.02493 D43 1.05972 0.00000 0.00000 0.00009 0.00009 1.05981 D44 -1.04999 0.00000 0.00000 0.00010 0.00010 -1.04990 D45 1.03986 0.00000 0.00000 0.00010 0.00010 1.03996 D46 3.12460 0.00000 0.00000 0.00010 0.00010 3.12470 D47 -0.62108 0.00000 0.00000 0.00012 0.00012 -0.62095 D48 -1.98937 0.00001 0.00000 0.00227 0.00227 -1.98710 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001768 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.001612D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0877 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5157 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0922 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5455 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4222 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3088 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5081 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3756 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2813 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0882 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5293 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0888 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0904 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R19 R(18,20) 0.9631 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4233 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7624 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8122 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.6394 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7985 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.8423 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.9388 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.6687 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.7474 -DE/DX = 0.0 ! ! A9 A(1,5,16) 113.0908 -DE/DX = 0.0 ! ! A10 A(6,5,7) 111.4594 -DE/DX = 0.0 ! ! A11 A(6,5,16) 105.0698 -DE/DX = 0.0 ! ! A12 A(7,5,16) 101.069 -DE/DX = 0.0 ! ! A13 A(5,7,8) 88.2627 -DE/DX = 0.0 ! ! A14 A(5,7,9) 116.8041 -DE/DX = 0.0 ! ! A15 A(5,7,19) 109.7598 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.8393 -DE/DX = 0.0 ! ! A17 A(8,7,19) 113.3519 -DE/DX = 0.0 ! ! A18 A(9,7,19) 117.2589 -DE/DX = 0.0 ! ! A19 A(7,8,17) 132.4055 -DE/DX = 0.0 ! ! A20 A(7,9,10) 106.5856 -DE/DX = 0.0 ! ! A21 A(7,9,11) 109.2442 -DE/DX = 0.0 ! ! A22 A(7,9,12) 112.9655 -DE/DX = 0.0 ! ! A23 A(10,9,11) 107.2892 -DE/DX = 0.0 ! ! A24 A(10,9,12) 110.6948 -DE/DX = 0.0 ! ! A25 A(11,9,12) 109.8589 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.0586 -DE/DX = 0.0 ! ! A27 A(9,12,14) 109.9829 -DE/DX = 0.0 ! ! A28 A(9,12,15) 111.6151 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.1957 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.1831 -DE/DX = 0.0 ! ! A31 A(14,12,15) 107.6764 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.4332 -DE/DX = 0.0 ! ! A33 A(8,17,16) 92.9929 -DE/DX = 0.0 ! ! A34 A(7,19,20) 110.5996 -DE/DX = 0.0 ! ! A35 A(18,20,19) 100.6314 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -61.1899 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 65.9987 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) -178.7656 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 58.2625 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -174.5488 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -59.3131 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 177.9414 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -54.87 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 60.3657 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 88.3729 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -162.476 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -25.8618 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -144.8427 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -35.6917 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 100.9225 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -33.6469 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 75.5042 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -147.8816 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -75.9917 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 163.2001 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 47.1773 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) 14.3184 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) -103.3385 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) 125.1311 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) -45.695 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) -161.3167 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) 76.0868 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 51.596 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) -64.0256 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) 173.3778 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) -179.041 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) 65.3373 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) -57.2593 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) -177.7438 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) 85.3637 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) -41.3497 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) 12.7641 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 62.0928 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) -178.1675 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -58.7208 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -178.4689 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -58.7293 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 60.7175 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -60.1602 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 59.5795 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 179.0263 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) -35.5851 -DE/DX = 0.0 ! ! D48 D(7,19,20,18) -113.9824 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.727602 0.963750 1.241354 2 1 0 1.092207 1.461362 1.972209 3 1 0 2.644912 0.645635 1.733791 4 1 0 1.979294 1.672194 0.455270 5 6 0 1.030985 -0.254926 0.669536 6 1 0 0.812876 -0.979373 1.457308 7 6 0 -0.224445 0.055150 -0.176840 8 1 0 0.555695 0.162360 -1.222286 9 6 0 -1.176130 -1.087967 -0.425830 10 1 0 -0.565658 -1.944312 -0.712101 11 1 0 -1.812657 -0.846323 -1.274737 12 6 0 -2.038856 -1.422196 0.791889 13 1 0 -2.671059 -0.579418 1.066642 14 1 0 -2.682669 -2.272146 0.569915 15 1 0 -1.428689 -1.685866 1.656265 16 8 0 1.827778 -0.961992 -0.272774 17 8 0 1.772110 -0.181430 -1.431573 18 1 0 -1.681133 2.308383 -1.009403 19 8 0 -0.769732 1.253520 0.221790 20 8 0 -1.957540 1.531738 -0.511329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088804 0.000000 3 H 1.088646 1.770070 0.000000 4 H 1.087736 1.769880 1.769601 0.000000 5 C 1.515725 2.155539 2.132700 2.158470 0.000000 6 H 2.158492 2.510046 2.464437 3.065195 1.092236 7 C 2.578239 2.886072 3.497484 2.805506 1.545511 8 H 2.843433 3.489992 3.651955 2.668413 1.994749 9 C 3.926921 4.170734 4.719079 4.283869 2.600989 10 H 4.187105 4.642482 4.795620 4.573691 2.704110 11 H 4.705370 4.930142 5.580959 4.869779 3.495175 12 C 4.481179 4.417195 5.205842 5.082725 3.286550 13 H 4.664773 4.375728 5.495943 5.202818 3.737394 14 H 5.511111 5.491374 6.184753 6.107771 4.227331 15 H 4.141834 4.044722 4.694266 4.932880 3.011846 16 O 2.451754 3.384324 2.697865 2.737141 1.422241 17 O 2.908256 3.840151 3.386052 2.653115 2.229199 18 H 4.300397 4.159190 5.385584 3.993586 4.092063 19 O 2.712961 2.563978 3.783579 2.790510 2.391332 20 O 4.120046 3.933684 5.196952 4.056193 3.676669 6 7 8 9 10 6 H 0.000000 7 C 2.194701 0.000000 8 H 2.924025 1.308844 0.000000 9 C 2.741195 1.508117 2.279667 0.000000 10 H 2.745505 2.097803 2.440449 1.089933 0.000000 11 H 3.791464 2.130832 2.574740 1.088210 1.754179 12 C 2.961630 2.532404 3.646836 1.529328 2.169079 13 H 3.528510 2.816885 4.025093 2.172765 3.075642 14 H 3.831131 3.466527 4.430103 2.159502 2.496553 15 H 2.358671 2.800288 3.954716 2.180915 2.533924 16 O 2.005869 2.292466 1.945234 3.010442 2.624213 17 O 3.146820 2.369928 1.281272 3.244295 3.015055 18 H 4.807711 2.809299 3.107110 3.482927 4.406596 19 O 3.002826 1.375622 2.243378 2.463155 3.337653 20 O 4.225686 2.301264 2.949069 2.735100 3.749743 11 12 13 14 15 11 H 0.000000 12 C 2.157252 0.000000 13 H 2.508017 1.088781 0.000000 14 H 2.488500 1.089120 1.764143 0.000000 15 H 3.072952 1.090400 1.765039 1.759644 0.000000 16 O 3.777575 4.036849 4.709557 4.771871 3.853539 17 O 3.649279 4.583312 5.112849 5.312448 4.695017 18 H 3.168576 4.158105 3.691790 4.947582 4.808694 19 O 2.781479 3.015816 2.772811 4.026268 3.336455 20 O 2.501791 3.229662 2.730583 4.020502 3.915498 16 17 18 19 20 16 O 0.000000 17 O 1.398281 0.000000 18 H 4.852878 4.278117 0.000000 19 O 3.449658 3.354646 1.859898 0.000000 20 O 4.539188 4.206196 0.963149 1.423290 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 1.724939 0.988524 1.217203 2 1 0 1.081165 1.501502 1.929876 3 1 0 2.638089 0.684457 1.725978 4 1 0 1.982708 1.678967 0.417194 5 6 0 1.036912 -0.245059 0.667374 6 1 0 0.812747 -0.951372 1.469777 7 6 0 -0.210820 0.041777 -0.198360 8 1 0 0.579364 0.126442 -1.238318 9 6 0 -1.157275 -1.109353 -0.429752 10 1 0 -0.541966 -1.970588 -0.689796 11 1 0 -1.785948 -0.889374 -1.290321 12 6 0 -2.031204 -1.417142 0.786948 13 1 0 -2.668095 -0.569797 1.035584 14 1 0 -2.670767 -2.273748 0.578698 15 1 0 -1.428990 -1.658846 1.663240 16 8 0 1.844664 -0.971977 -0.250175 17 8 0 1.798604 -0.218992 -1.427495 18 1 0 -1.664558 2.271027 -1.097945 19 8 0 -0.762872 1.247751 0.166606 20 8 0 -1.944029 1.505574 -0.584492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0839110 1.2075835 1.0536149 ********************************************************************** 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 -- -19.35848 -19.33981 -19.31500 -19.30336 -10.37388 Alpha occ. eigenvalues -- -10.36086 -10.29911 -10.28552 -10.28117 -1.27876 Alpha occ. eigenvalues -- -1.24268 -1.06314 -0.98048 -0.90122 -0.85760 Alpha occ. eigenvalues -- -0.79830 -0.72877 -0.68918 -0.64499 -0.63919 Alpha occ. eigenvalues -- -0.60529 -0.58025 -0.55718 -0.54725 -0.53105 Alpha occ. eigenvalues -- -0.50234 -0.49464 -0.48402 -0.47076 -0.46509 Alpha occ. eigenvalues -- -0.45370 -0.44354 -0.42708 -0.41812 -0.40462 Alpha occ. eigenvalues -- -0.33437 -0.31111 Alpha virt. eigenvalues -- 0.02500 0.03320 0.03604 0.04569 0.05160 Alpha virt. eigenvalues -- 0.05504 0.05917 0.06171 0.06771 0.07697 Alpha virt. eigenvalues -- 0.07796 0.08531 0.09778 0.10662 0.10896 Alpha virt. eigenvalues -- 0.11631 0.11857 0.12432 0.12907 0.13009 Alpha virt. eigenvalues -- 0.13612 0.13985 0.14572 0.14768 0.15389 Alpha virt. eigenvalues -- 0.15629 0.15754 0.16321 0.16647 0.17249 Alpha virt. eigenvalues -- 0.18275 0.19332 0.19668 0.20206 0.20751 Alpha virt. eigenvalues -- 0.21395 0.21720 0.22011 0.22500 0.23151 Alpha virt. eigenvalues -- 0.23396 0.24494 0.24865 0.25166 0.25700 Alpha virt. eigenvalues -- 0.25805 0.26465 0.27667 0.27949 0.28183 Alpha virt. eigenvalues -- 0.28519 0.29223 0.29794 0.30331 0.30756 Alpha virt. eigenvalues -- 0.31350 0.31504 0.32461 0.32889 0.33278 Alpha virt. eigenvalues -- 0.33652 0.34050 0.34800 0.35470 0.36086 Alpha virt. eigenvalues -- 0.36260 0.37086 0.37701 0.37820 0.38387 Alpha virt. eigenvalues -- 0.38975 0.39616 0.39971 0.40496 0.40785 Alpha virt. eigenvalues -- 0.41095 0.41386 0.41535 0.42169 0.42621 Alpha virt. eigenvalues -- 0.43169 0.43409 0.43990 0.44385 0.44441 Alpha virt. eigenvalues -- 0.45015 0.45844 0.46146 0.46646 0.47253 Alpha virt. eigenvalues -- 0.47711 0.48859 0.49013 0.49620 0.50287 Alpha virt. eigenvalues -- 0.50876 0.51688 0.52804 0.53165 0.53249 Alpha virt. eigenvalues -- 0.53482 0.53703 0.55004 0.55281 0.56078 Alpha virt. eigenvalues -- 0.56457 0.56969 0.57593 0.57835 0.58624 Alpha virt. eigenvalues -- 0.59210 0.59660 0.59904 0.60919 0.61850 Alpha virt. eigenvalues -- 0.62698 0.62804 0.64661 0.64885 0.65774 Alpha virt. eigenvalues -- 0.66114 0.67044 0.67914 0.68616 0.69198 Alpha virt. eigenvalues -- 0.69733 0.71749 0.72155 0.72915 0.73537 Alpha virt. eigenvalues -- 0.74168 0.75164 0.75816 0.75882 0.76394 Alpha virt. eigenvalues -- 0.77666 0.78080 0.78954 0.79336 0.79996 Alpha virt. eigenvalues -- 0.80837 0.81188 0.82306 0.83007 0.83409 Alpha virt. eigenvalues -- 0.84090 0.84505 0.85235 0.85846 0.86144 Alpha virt. eigenvalues -- 0.87158 0.87912 0.88215 0.88507 0.89481 Alpha virt. eigenvalues -- 0.89915 0.90769 0.91561 0.91976 0.92850 Alpha virt. eigenvalues -- 0.93339 0.93672 0.94759 0.95172 0.95967 Alpha virt. eigenvalues -- 0.96148 0.96813 0.97820 0.98021 0.98678 Alpha virt. eigenvalues -- 0.99141 1.00008 1.01020 1.01103 1.01549 Alpha virt. eigenvalues -- 1.02530 1.03174 1.03415 1.03763 1.04371 Alpha virt. eigenvalues -- 1.06219 1.06692 1.07295 1.07679 1.07938 Alpha virt. eigenvalues -- 1.09413 1.09705 1.10798 1.11459 1.11735 Alpha virt. eigenvalues -- 1.12697 1.13271 1.13904 1.14774 1.15386 Alpha virt. eigenvalues -- 1.16245 1.16644 1.17196 1.18510 1.18756 Alpha virt. eigenvalues -- 1.19840 1.20777 1.21074 1.21383 1.22104 Alpha virt. eigenvalues -- 1.23407 1.23906 1.25002 1.25830 1.27298 Alpha virt. eigenvalues -- 1.27812 1.29167 1.29854 1.29926 1.31014 Alpha virt. eigenvalues -- 1.31273 1.32623 1.33568 1.33821 1.34955 Alpha virt. eigenvalues -- 1.35486 1.36167 1.37555 1.37815 1.39418 Alpha virt. eigenvalues -- 1.39616 1.40928 1.41419 1.41736 1.42202 Alpha virt. eigenvalues -- 1.42461 1.44388 1.45708 1.46451 1.46952 Alpha virt. eigenvalues -- 1.48938 1.49704 1.50936 1.51676 1.51984 Alpha virt. eigenvalues -- 1.52692 1.53552 1.53943 1.54834 1.55107 Alpha virt. eigenvalues -- 1.56098 1.56363 1.57321 1.57689 1.58759 Alpha virt. eigenvalues -- 1.59015 1.59844 1.60017 1.60477 1.61155 Alpha virt. eigenvalues -- 1.62405 1.63255 1.63937 1.64250 1.65129 Alpha virt. eigenvalues -- 1.65699 1.66387 1.66936 1.68065 1.69231 Alpha virt. eigenvalues -- 1.69599 1.70326 1.71179 1.71678 1.72131 Alpha virt. eigenvalues -- 1.73475 1.74128 1.74548 1.75637 1.76705 Alpha virt. eigenvalues -- 1.77185 1.78184 1.79188 1.79551 1.81297 Alpha virt. eigenvalues -- 1.82457 1.83542 1.84733 1.84895 1.87183 Alpha virt. eigenvalues -- 1.87377 1.88352 1.88641 1.90362 1.91870 Alpha virt. eigenvalues -- 1.91915 1.92531 1.93623 1.95048 1.96247 Alpha virt. eigenvalues -- 1.96698 1.97587 1.98351 1.99345 1.99582 Alpha virt. eigenvalues -- 2.01767 2.02322 2.04711 2.05005 2.06042 Alpha virt. eigenvalues -- 2.08750 2.09070 2.10593 2.10710 2.11405 Alpha virt. eigenvalues -- 2.11958 2.13421 2.13574 2.14864 2.15095 Alpha virt. eigenvalues -- 2.17210 2.18444 2.18989 2.20612 2.21311 Alpha virt. eigenvalues -- 2.22067 2.23286 2.24997 2.26595 2.27010 Alpha virt. eigenvalues -- 2.27375 2.28720 2.30817 2.31308 2.32266 Alpha virt. eigenvalues -- 2.33086 2.34113 2.35360 2.36998 2.38236 Alpha virt. eigenvalues -- 2.40499 2.41460 2.43243 2.43681 2.45385 Alpha virt. eigenvalues -- 2.45833 2.46476 2.48846 2.50053 2.50884 Alpha virt. eigenvalues -- 2.53624 2.55491 2.56976 2.58753 2.60176 Alpha virt. eigenvalues -- 2.61947 2.64887 2.66434 2.67788 2.68543 Alpha virt. eigenvalues -- 2.70116 2.70425 2.73187 2.74149 2.78415 Alpha virt. eigenvalues -- 2.79176 2.79625 2.81832 2.84147 2.84676 Alpha virt. eigenvalues -- 2.86004 2.86790 2.90345 2.92044 2.95326 Alpha virt. eigenvalues -- 2.96585 2.99076 3.00145 3.01142 3.02259 Alpha virt. eigenvalues -- 3.04138 3.05353 3.07157 3.10833 3.12677 Alpha virt. eigenvalues -- 3.15711 3.15822 3.18748 3.20631 3.22068 Alpha virt. eigenvalues -- 3.22954 3.24624 3.25918 3.28839 3.29522 Alpha virt. eigenvalues -- 3.30404 3.32580 3.34333 3.35410 3.37299 Alpha virt. eigenvalues -- 3.38600 3.39703 3.41554 3.42193 3.43133 Alpha virt. eigenvalues -- 3.45064 3.46790 3.47299 3.48667 3.49033 Alpha virt. eigenvalues -- 3.49600 3.51492 3.53475 3.54256 3.55256 Alpha virt. eigenvalues -- 3.56169 3.57054 3.59233 3.60214 3.62324 Alpha virt. eigenvalues -- 3.63106 3.63994 3.64907 3.67080 3.68456 Alpha virt. eigenvalues -- 3.68596 3.70716 3.72510 3.72724 3.73048 Alpha virt. eigenvalues -- 3.74407 3.75668 3.77188 3.78317 3.80169 Alpha virt. eigenvalues -- 3.83473 3.83599 3.84501 3.85590 3.87417 Alpha virt. eigenvalues -- 3.89135 3.90528 3.92047 3.92351 3.93846 Alpha virt. eigenvalues -- 3.95086 3.96033 3.97754 3.99305 3.99747 Alpha virt. eigenvalues -- 4.03485 4.03987 4.04517 4.05640 4.06767 Alpha virt. eigenvalues -- 4.08472 4.09605 4.10530 4.11116 4.12508 Alpha virt. eigenvalues -- 4.12983 4.15222 4.15558 4.19212 4.19522 Alpha virt. eigenvalues -- 4.21099 4.21952 4.23298 4.25601 4.28258 Alpha virt. eigenvalues -- 4.29559 4.32118 4.32791 4.35300 4.36113 Alpha virt. eigenvalues -- 4.38329 4.39194 4.40364 4.41786 4.43390 Alpha virt. eigenvalues -- 4.43885 4.44999 4.45792 4.47430 4.48000 Alpha virt. eigenvalues -- 4.50375 4.52078 4.53193 4.54938 4.56321 Alpha virt. eigenvalues -- 4.58209 4.60097 4.60791 4.62411 4.63554 Alpha virt. eigenvalues -- 4.65258 4.65599 4.66913 4.68002 4.69019 Alpha virt. eigenvalues -- 4.71306 4.73180 4.73372 4.74291 4.79022 Alpha virt. eigenvalues -- 4.80768 4.83615 4.84132 4.86594 4.88827 Alpha virt. eigenvalues -- 4.89553 4.92895 4.94202 4.95451 4.98405 Alpha virt. eigenvalues -- 4.99326 5.00406 5.01421 5.02799 5.03608 Alpha virt. eigenvalues -- 5.05051 5.06593 5.07689 5.10068 5.12679 Alpha virt. eigenvalues -- 5.14023 5.15106 5.15965 5.18461 5.18756 Alpha virt. eigenvalues -- 5.21342 5.22319 5.23981 5.25962 5.26751 Alpha virt. eigenvalues -- 5.29404 5.30476 5.31972 5.37231 5.38553 Alpha virt. eigenvalues -- 5.40185 5.41609 5.43103 5.47263 5.48709 Alpha virt. eigenvalues -- 5.50369 5.51957 5.53643 5.55447 5.58631 Alpha virt. eigenvalues -- 5.62847 5.63872 5.64135 5.67696 5.74874 Alpha virt. eigenvalues -- 5.77488 5.82194 5.87774 5.89185 5.90501 Alpha virt. eigenvalues -- 5.90824 5.94635 5.96714 5.96862 5.99685 Alpha virt. eigenvalues -- 6.00868 6.04258 6.06243 6.14259 6.15492 Alpha virt. eigenvalues -- 6.19619 6.23611 6.27849 6.28674 6.33998 Alpha virt. eigenvalues -- 6.35741 6.42209 6.44073 6.45200 6.49055 Alpha virt. eigenvalues -- 6.50722 6.53943 6.57667 6.58679 6.60434 Alpha virt. eigenvalues -- 6.64048 6.64557 6.66654 6.69391 6.71664 Alpha virt. eigenvalues -- 6.72468 6.74843 6.75828 6.79839 6.84632 Alpha virt. eigenvalues -- 6.88961 6.91760 6.94359 6.95441 6.95801 Alpha virt. eigenvalues -- 6.99590 7.01719 7.03741 7.05597 7.06732 Alpha virt. eigenvalues -- 7.09559 7.11835 7.13571 7.16898 7.22465 Alpha virt. eigenvalues -- 7.26644 7.31502 7.34350 7.38944 7.44869 Alpha virt. eigenvalues -- 7.48469 7.56125 7.64616 7.66873 7.73680 Alpha virt. eigenvalues -- 7.84226 7.89915 7.98987 8.23937 8.35384 Alpha virt. eigenvalues -- 8.41379 14.08594 15.03238 15.18207 15.71308 Alpha virt. eigenvalues -- 17.20136 17.51995 17.87751 18.83847 19.17610 Beta occ. eigenvalues -- -19.35535 -19.33970 -19.31385 -19.29142 -10.36766 Beta occ. eigenvalues -- -10.36092 -10.29899 -10.28497 -10.28118 -1.27387 Beta occ. eigenvalues -- -1.22993 -1.05794 -0.96020 -0.89480 -0.85345 Beta occ. eigenvalues -- -0.79000 -0.72608 -0.68240 -0.63598 -0.62403 Beta occ. eigenvalues -- -0.59785 -0.57579 -0.54697 -0.54003 -0.52943 Beta occ. eigenvalues -- -0.49558 -0.48478 -0.47769 -0.46614 -0.45711 Beta occ. eigenvalues -- -0.44190 -0.43542 -0.41632 -0.41407 -0.38537 Beta occ. eigenvalues -- -0.31750 Beta virt. eigenvalues -- -0.05040 0.02580 0.03370 0.03644 0.04602 Beta virt. eigenvalues -- 0.05220 0.05546 0.05954 0.06216 0.06794 Beta virt. eigenvalues -- 0.07829 0.07905 0.08668 0.09936 0.10722 Beta virt. eigenvalues -- 0.10986 0.11671 0.11895 0.12551 0.12995 Beta virt. eigenvalues -- 0.13069 0.13901 0.14088 0.14680 0.14810 Beta virt. eigenvalues -- 0.15429 0.15687 0.15798 0.16434 0.16814 Beta virt. eigenvalues -- 0.17307 0.18365 0.19462 0.19829 0.20358 Beta virt. eigenvalues -- 0.21155 0.21516 0.21751 0.22199 0.22602 Beta virt. eigenvalues -- 0.23296 0.23623 0.24611 0.25082 0.25287 Beta virt. eigenvalues -- 0.25980 0.26071 0.26614 0.27775 0.28046 Beta virt. eigenvalues -- 0.28281 0.28704 0.29254 0.29941 0.30421 Beta virt. eigenvalues -- 0.30979 0.31493 0.32108 0.32534 0.33046 Beta virt. eigenvalues -- 0.33596 0.33725 0.34289 0.34888 0.35590 Beta virt. eigenvalues -- 0.36213 0.36469 0.37129 0.37865 0.37975 Beta virt. eigenvalues -- 0.38602 0.39053 0.39754 0.40017 0.40687 Beta virt. eigenvalues -- 0.40836 0.41174 0.41494 0.41630 0.42282 Beta virt. eigenvalues -- 0.42727 0.43220 0.43522 0.44072 0.44520 Beta virt. eigenvalues -- 0.44724 0.45242 0.45975 0.46264 0.46732 Beta virt. eigenvalues -- 0.47325 0.47795 0.48920 0.49145 0.49722 Beta virt. eigenvalues -- 0.50369 0.50935 0.51801 0.52873 0.53218 Beta virt. eigenvalues -- 0.53467 0.53635 0.53786 0.55244 0.55340 Beta virt. eigenvalues -- 0.56165 0.56591 0.57044 0.57653 0.57937 Beta virt. eigenvalues -- 0.58692 0.59315 0.59746 0.59979 0.60988 Beta virt. eigenvalues -- 0.61964 0.62862 0.62953 0.64707 0.65003 Beta virt. eigenvalues -- 0.65853 0.66227 0.67158 0.68059 0.68713 Beta virt. eigenvalues -- 0.69269 0.69852 0.71867 0.72273 0.72987 Beta virt. eigenvalues -- 0.73619 0.74263 0.75311 0.75871 0.75993 Beta virt. eigenvalues -- 0.76459 0.77725 0.78205 0.79069 0.79397 Beta virt. eigenvalues -- 0.80122 0.80953 0.81263 0.82417 0.83107 Beta virt. eigenvalues -- 0.83501 0.84144 0.84620 0.85317 0.85958 Beta virt. eigenvalues -- 0.86232 0.87247 0.87983 0.88423 0.88586 Beta virt. eigenvalues -- 0.89572 0.89942 0.90821 0.91624 0.92014 Beta virt. eigenvalues -- 0.92918 0.93425 0.93789 0.94870 0.95316 Beta virt. eigenvalues -- 0.96017 0.96263 0.96995 0.97897 0.98081 Beta virt. eigenvalues -- 0.98757 0.99376 1.00181 1.01096 1.01202 Beta virt. eigenvalues -- 1.01770 1.02598 1.03334 1.03468 1.03816 Beta virt. eigenvalues -- 1.04438 1.06335 1.06800 1.07424 1.07860 Beta virt. eigenvalues -- 1.08000 1.09497 1.09773 1.10870 1.11528 Beta virt. eigenvalues -- 1.11825 1.12776 1.13312 1.13984 1.14893 Beta virt. eigenvalues -- 1.15443 1.16290 1.16699 1.17370 1.18617 Beta virt. eigenvalues -- 1.18826 1.19893 1.20899 1.21163 1.21418 Beta virt. eigenvalues -- 1.22178 1.23454 1.23976 1.25075 1.25900 Beta virt. eigenvalues -- 1.27452 1.27862 1.29285 1.29930 1.30033 Beta virt. eigenvalues -- 1.31074 1.31376 1.32662 1.33676 1.33889 Beta virt. eigenvalues -- 1.35032 1.35579 1.36265 1.37630 1.38005 Beta virt. eigenvalues -- 1.39502 1.39651 1.41073 1.41499 1.41823 Beta virt. eigenvalues -- 1.42376 1.42539 1.44550 1.45830 1.46543 Beta virt. eigenvalues -- 1.47064 1.49018 1.49871 1.51036 1.51765 Beta virt. eigenvalues -- 1.52112 1.52829 1.53685 1.54082 1.54954 Beta virt. eigenvalues -- 1.55198 1.56278 1.56469 1.57399 1.57807 Beta virt. eigenvalues -- 1.58889 1.59141 1.60055 1.60106 1.60538 Beta virt. eigenvalues -- 1.61270 1.62465 1.63324 1.64023 1.64402 Beta virt. eigenvalues -- 1.65213 1.65844 1.66565 1.67037 1.68147 Beta virt. eigenvalues -- 1.69338 1.69741 1.70519 1.71294 1.71818 Beta virt. eigenvalues -- 1.72240 1.73730 1.74314 1.74643 1.76012 Beta virt. eigenvalues -- 1.76826 1.77367 1.78300 1.79313 1.79674 Beta virt. eigenvalues -- 1.81421 1.82619 1.83758 1.84852 1.85074 Beta virt. eigenvalues -- 1.87331 1.87538 1.88467 1.88814 1.90626 Beta virt. eigenvalues -- 1.91975 1.92102 1.92785 1.93822 1.95220 Beta virt. eigenvalues -- 1.96404 1.96910 1.97741 1.98511 1.99568 Beta virt. eigenvalues -- 1.99833 2.01919 2.02443 2.04940 2.05145 Beta virt. eigenvalues -- 2.06222 2.08891 2.09466 2.10700 2.10870 Beta virt. eigenvalues -- 2.11683 2.12151 2.13538 2.13699 2.14973 Beta virt. eigenvalues -- 2.15205 2.17328 2.18583 2.19071 2.20816 Beta virt. eigenvalues -- 2.21521 2.22242 2.23491 2.25200 2.26784 Beta virt. eigenvalues -- 2.27331 2.27704 2.28987 2.31228 2.31677 Beta virt. eigenvalues -- 2.32544 2.33271 2.34288 2.35667 2.37315 Beta virt. eigenvalues -- 2.38545 2.40719 2.41715 2.43504 2.43893 Beta virt. eigenvalues -- 2.45754 2.46043 2.46938 2.49176 2.50372 Beta virt. eigenvalues -- 2.51188 2.53864 2.55688 2.57233 2.59011 Beta virt. eigenvalues -- 2.60496 2.62135 2.65253 2.66687 2.67991 Beta virt. eigenvalues -- 2.68769 2.70415 2.70659 2.73433 2.74331 Beta virt. eigenvalues -- 2.78589 2.79511 2.79923 2.82014 2.84371 Beta virt. eigenvalues -- 2.85134 2.86236 2.87164 2.90608 2.92363 Beta virt. eigenvalues -- 2.95571 2.96835 2.99570 3.00431 3.01510 Beta virt. eigenvalues -- 3.02626 3.04469 3.05801 3.07513 3.11258 Beta virt. eigenvalues -- 3.13000 3.15968 3.16170 3.19056 3.20884 Beta virt. eigenvalues -- 3.22219 3.23281 3.25002 3.26158 3.29205 Beta virt. eigenvalues -- 3.29766 3.30611 3.32856 3.34730 3.35744 Beta virt. eigenvalues -- 3.37539 3.38748 3.39975 3.41737 3.42524 Beta virt. eigenvalues -- 3.43361 3.45288 3.47010 3.47514 3.48786 Beta virt. eigenvalues -- 3.49423 3.49778 3.51842 3.53755 3.54446 Beta virt. eigenvalues -- 3.55470 3.56286 3.57289 3.59452 3.60536 Beta virt. eigenvalues -- 3.62482 3.63470 3.64470 3.65153 3.67406 Beta virt. eigenvalues -- 3.68762 3.68788 3.71139 3.72702 3.73008 Beta virt. eigenvalues -- 3.73252 3.74589 3.75847 3.77465 3.78663 Beta virt. eigenvalues -- 3.80327 3.83566 3.83832 3.84675 3.86205 Beta virt. eigenvalues -- 3.87692 3.89490 3.90850 3.92288 3.92650 Beta virt. eigenvalues -- 3.94202 3.95388 3.96299 3.98031 3.99458 Beta virt. eigenvalues -- 3.99974 4.03616 4.04286 4.04694 4.05711 Beta virt. eigenvalues -- 4.07028 4.08821 4.09711 4.10783 4.11346 Beta virt. eigenvalues -- 4.12835 4.13240 4.15515 4.15902 4.19427 Beta virt. eigenvalues -- 4.19792 4.21599 4.22479 4.23573 4.25785 Beta virt. eigenvalues -- 4.28595 4.29886 4.32248 4.33152 4.35688 Beta virt. eigenvalues -- 4.36315 4.38789 4.39815 4.40905 4.41924 Beta virt. eigenvalues -- 4.43650 4.44253 4.45428 4.45996 4.47613 Beta virt. eigenvalues -- 4.48473 4.50611 4.52331 4.53497 4.55068 Beta virt. eigenvalues -- 4.56539 4.58352 4.60442 4.60877 4.62562 Beta virt. eigenvalues -- 4.63632 4.65437 4.65719 4.67063 4.68276 Beta virt. eigenvalues -- 4.69116 4.71559 4.73319 4.73632 4.74468 Beta virt. eigenvalues -- 4.79245 4.80917 4.83617 4.84489 4.86814 Beta virt. eigenvalues -- 4.89217 4.89721 4.93016 4.94499 4.95569 Beta virt. eigenvalues -- 4.98535 4.99521 5.00629 5.01537 5.02922 Beta virt. eigenvalues -- 5.03737 5.05201 5.06844 5.07834 5.10239 Beta virt. eigenvalues -- 5.12808 5.14158 5.15266 5.16100 5.18567 Beta virt. eigenvalues -- 5.18988 5.21529 5.22435 5.24085 5.26170 Beta virt. eigenvalues -- 5.26907 5.29556 5.30576 5.32126 5.37414 Beta virt. eigenvalues -- 5.38656 5.40392 5.41710 5.43221 5.47446 Beta virt. eigenvalues -- 5.48930 5.50780 5.52054 5.53779 5.55599 Beta virt. eigenvalues -- 5.58848 5.63044 5.64050 5.64324 5.67979 Beta virt. eigenvalues -- 5.75241 5.78201 5.82424 5.87902 5.89419 Beta virt. eigenvalues -- 5.90834 5.91451 5.94843 5.96848 5.96963 Beta virt. eigenvalues -- 5.99781 6.01081 6.04488 6.06415 6.14895 Beta virt. eigenvalues -- 6.15957 6.19888 6.24611 6.28291 6.29118 Beta virt. eigenvalues -- 6.34290 6.36061 6.42371 6.44184 6.46172 Beta virt. eigenvalues -- 6.49214 6.50880 6.54379 6.58025 6.59053 Beta virt. eigenvalues -- 6.61501 6.64680 6.65023 6.68048 6.70155 Beta virt. eigenvalues -- 6.71987 6.73461 6.75454 6.76765 6.80415 Beta virt. eigenvalues -- 6.85372 6.89419 6.92561 6.95129 6.95860 Beta virt. eigenvalues -- 6.96218 7.00583 7.02525 7.04746 7.06034 Beta virt. eigenvalues -- 7.09508 7.10241 7.12678 7.14100 7.18596 Beta virt. eigenvalues -- 7.23142 7.27792 7.32713 7.34975 7.39669 Beta virt. eigenvalues -- 7.45775 7.49267 7.57648 7.65270 7.68187 Beta virt. eigenvalues -- 7.74606 7.84623 7.90961 8.00829 8.24051 Beta virt. eigenvalues -- 8.35747 8.41818 14.10108 15.03580 15.18470 Beta virt. eigenvalues -- 15.71419 17.20322 17.52138 17.87961 18.84160 Beta virt. eigenvalues -- 19.17821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.402561 0.349733 0.521145 0.360021 -0.489567 -0.193090 2 H 0.349733 0.353706 0.003539 -0.020307 0.042292 -0.004533 3 H 0.521145 0.003539 0.398464 0.002711 -0.066323 -0.029301 4 H 0.360021 -0.020307 0.002711 0.394517 -0.057449 0.006559 5 C -0.489567 0.042292 -0.066323 -0.057449 6.479586 0.279248 6 H -0.193090 -0.004533 -0.029301 0.006559 0.279248 0.620188 7 C 0.152315 0.003379 -0.017688 -0.002585 -0.566651 -0.010810 8 H -0.030780 -0.003644 -0.007256 -0.011822 -0.066219 0.038605 9 C -0.012299 -0.000298 0.003877 -0.003335 0.135461 -0.036628 10 H 0.004112 0.000201 0.000875 0.000650 0.055333 -0.037503 11 H -0.005955 0.000076 0.000026 -0.000495 0.009474 0.008172 12 C 0.002155 0.003320 -0.000613 -0.001313 -0.058946 -0.008925 13 H 0.002724 0.000471 -0.000006 0.000289 -0.005630 -0.003149 14 H 0.001040 0.000199 0.000097 -0.000097 -0.011968 -0.001498 15 H 0.005363 0.000469 -0.000311 0.000073 -0.007888 0.003436 16 O 0.100836 -0.009248 0.016020 0.008023 -0.367635 -0.030911 17 O -0.012960 -0.002810 -0.002896 0.010854 0.019537 0.006655 18 H -0.002906 0.000141 -0.000265 -0.000379 -0.002046 0.000120 19 O -0.002325 0.004500 0.004161 0.003981 0.078399 -0.033767 20 O -0.007624 -0.002559 0.000321 -0.004285 0.034893 0.001860 7 8 9 10 11 12 1 C 0.152315 -0.030780 -0.012299 0.004112 -0.005955 0.002155 2 H 0.003379 -0.003644 -0.000298 0.000201 0.000076 0.003320 3 H -0.017688 -0.007256 0.003877 0.000875 0.000026 -0.000613 4 H -0.002585 -0.011822 -0.003335 0.000650 -0.000495 -0.001313 5 C -0.566651 -0.066219 0.135461 0.055333 0.009474 -0.058946 6 H -0.010810 0.038605 -0.036628 -0.037503 0.008172 -0.008925 7 C 6.510965 0.131910 -0.122080 -0.119231 -0.032835 0.081428 8 H 0.131910 0.591090 -0.058262 -0.083267 -0.019843 0.018636 9 C -0.122080 -0.058262 5.599249 0.373131 0.428199 -0.024915 10 H -0.119231 -0.083267 0.373131 0.732233 -0.128655 -0.075971 11 H -0.032835 -0.019843 0.428199 -0.128655 0.591134 -0.036232 12 C 0.081428 0.018636 -0.024915 -0.075971 -0.036232 5.928430 13 H -0.034642 -0.001452 0.009584 0.014025 -0.018517 0.380740 14 H 0.003755 0.000641 -0.034525 -0.006954 -0.008411 0.449302 15 H 0.007100 0.004774 0.020538 -0.022845 0.003577 0.345884 16 O 0.127329 0.009270 -0.034939 -0.008137 0.004714 0.013603 17 O -0.284548 0.088547 0.046527 0.041811 -0.010942 -0.005427 18 H 0.012938 0.011928 -0.004356 -0.000469 -0.005888 -0.001826 19 O -0.372339 -0.011045 0.031226 0.007704 -0.014830 0.006686 20 O -0.149656 0.010302 -0.032204 0.014265 -0.001297 -0.000332 13 14 15 16 17 18 1 C 0.002724 0.001040 0.005363 0.100836 -0.012960 -0.002906 2 H 0.000471 0.000199 0.000469 -0.009248 -0.002810 0.000141 3 H -0.000006 0.000097 -0.000311 0.016020 -0.002896 -0.000265 4 H 0.000289 -0.000097 0.000073 0.008023 0.010854 -0.000379 5 C -0.005630 -0.011968 -0.007888 -0.367635 0.019537 -0.002046 6 H -0.003149 -0.001498 0.003436 -0.030911 0.006655 0.000120 7 C -0.034642 0.003755 0.007100 0.127329 -0.284548 0.012938 8 H -0.001452 0.000641 0.004774 0.009270 0.088547 0.011928 9 C 0.009584 -0.034525 0.020538 -0.034939 0.046527 -0.004356 10 H 0.014025 -0.006954 -0.022845 -0.008137 0.041811 -0.000469 11 H -0.018517 -0.008411 0.003577 0.004714 -0.010942 -0.005888 12 C 0.380740 0.449302 0.345884 0.013603 -0.005427 -0.001826 13 H 0.360235 0.012468 -0.004278 -0.000149 -0.000127 0.003569 14 H 0.012468 0.351682 -0.005277 0.000543 0.000270 -0.000105 15 H -0.004278 -0.005277 0.381776 -0.004790 -0.000213 0.000013 16 O -0.000149 0.000543 -0.004790 8.926064 -0.225182 0.000223 17 O -0.000127 0.000270 -0.000213 -0.225182 8.805563 -0.000213 18 H 0.003569 -0.000105 0.000013 0.000223 -0.000213 0.723130 19 O 0.024753 0.001189 0.002116 0.006305 0.001997 0.041134 20 O -0.018263 -0.000930 -0.004428 0.002076 0.005511 0.111082 19 20 1 C -0.002325 -0.007624 2 H 0.004500 -0.002559 3 H 0.004161 0.000321 4 H 0.003981 -0.004285 5 C 0.078399 0.034893 6 H -0.033767 0.001860 7 C -0.372339 -0.149656 8 H -0.011045 0.010302 9 C 0.031226 -0.032204 10 H 0.007704 0.014265 11 H -0.014830 -0.001297 12 C 0.006686 -0.000332 13 H 0.024753 -0.018263 14 H 0.001189 -0.000930 15 H 0.002116 -0.004428 16 O 0.006305 0.002076 17 O 0.001997 0.005511 18 H 0.041134 0.111082 19 O 8.960590 -0.242429 20 O -0.242429 8.548220 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.004017 0.001326 -0.002880 -0.001349 0.000788 0.002782 2 H 0.001326 0.001857 -0.001816 0.000241 -0.008086 0.000489 3 H -0.002880 -0.001816 0.004741 0.000136 0.004377 -0.000245 4 H -0.001349 0.000241 0.000136 -0.001754 0.007253 -0.000589 5 C 0.000788 -0.008086 0.004377 0.007253 0.002228 0.009470 6 H 0.002782 0.000489 -0.000245 -0.000589 0.009470 -0.002638 7 C 0.018475 0.016150 -0.009299 -0.006171 -0.151429 -0.009773 8 H 0.001680 -0.000688 0.000491 0.000424 -0.010290 0.000537 9 C -0.005918 -0.003981 0.001441 0.001156 0.052308 0.005721 10 H -0.000333 -0.000238 0.000121 0.000092 0.001342 0.000721 11 H -0.000354 -0.000089 -0.000007 0.000022 0.003160 0.000356 12 C 0.001370 0.000475 -0.000079 -0.000077 -0.009287 -0.000192 13 H 0.000156 0.000120 -0.000008 -0.000028 -0.000598 -0.000414 14 H -0.000088 -0.000055 0.000019 0.000010 0.000509 0.000110 15 H 0.000780 0.000525 -0.000152 -0.000088 -0.005123 -0.000279 16 O -0.006394 -0.000601 0.001115 -0.000057 0.012519 -0.000200 17 O -0.001725 -0.000719 0.000185 -0.001166 0.036868 -0.000012 18 H 0.000483 0.000201 0.000002 -0.000059 -0.002458 -0.000240 19 O -0.001291 -0.003610 0.001593 0.001520 0.016498 0.001903 20 O -0.001844 -0.001420 0.000129 0.000451 0.011402 0.001215 7 8 9 10 11 12 1 C 0.018475 0.001680 -0.005918 -0.000333 -0.000354 0.001370 2 H 0.016150 -0.000688 -0.003981 -0.000238 -0.000089 0.000475 3 H -0.009299 0.000491 0.001441 0.000121 -0.000007 -0.000079 4 H -0.006171 0.000424 0.001156 0.000092 0.000022 -0.000077 5 C -0.151429 -0.010290 0.052308 0.001342 0.003160 -0.009287 6 H -0.009773 0.000537 0.005721 0.000721 0.000356 -0.000192 7 C 1.187092 0.001462 -0.185362 -0.016094 -0.018686 0.024080 8 H 0.001462 -0.082640 0.013786 0.000718 0.004831 -0.002334 9 C -0.185362 0.013786 0.055929 0.004189 0.011756 -0.012844 10 H -0.016094 0.000718 0.004189 0.002718 -0.000543 -0.004059 11 H -0.018686 0.004831 0.011756 -0.000543 0.005327 0.001582 12 C 0.024080 -0.002334 -0.012844 -0.004059 0.001582 0.040901 13 H 0.003370 -0.000417 -0.002832 0.000701 -0.001337 -0.002434 14 H 0.000209 -0.000052 -0.001446 -0.000322 0.000218 0.005228 15 H 0.008240 -0.001132 -0.005528 -0.000520 -0.000659 -0.002780 16 O 0.005557 0.002173 -0.008553 -0.001355 -0.000543 0.001532 17 O -0.167257 -0.045489 0.031808 0.006217 0.000857 -0.003732 18 H 0.013641 -0.001255 -0.004059 -0.000140 -0.000082 0.000410 19 O -0.124625 0.006589 0.008902 0.000949 -0.000273 -0.000959 20 O -0.049600 0.003273 0.018863 0.000387 0.002575 -0.002789 13 14 15 16 17 18 1 C 0.000156 -0.000088 0.000780 -0.006394 -0.001725 0.000483 2 H 0.000120 -0.000055 0.000525 -0.000601 -0.000719 0.000201 3 H -0.000008 0.000019 -0.000152 0.001115 0.000185 0.000002 4 H -0.000028 0.000010 -0.000088 -0.000057 -0.001166 -0.000059 5 C -0.000598 0.000509 -0.005123 0.012519 0.036868 -0.002458 6 H -0.000414 0.000110 -0.000279 -0.000200 -0.000012 -0.000240 7 C 0.003370 0.000209 0.008240 0.005557 -0.167257 0.013641 8 H -0.000417 -0.000052 -0.001132 0.002173 -0.045489 -0.001255 9 C -0.002832 -0.001446 -0.005528 -0.008553 0.031808 -0.004059 10 H 0.000701 -0.000322 -0.000520 -0.001355 0.006217 -0.000140 11 H -0.001337 0.000218 -0.000659 -0.000543 0.000857 -0.000082 12 C -0.002434 0.005228 -0.002780 0.001532 -0.003732 0.000410 13 H 0.000317 -0.001453 0.002612 0.000164 -0.000239 0.000090 14 H -0.001453 0.000895 -0.001079 -0.000001 0.000109 -0.000063 15 H 0.002612 -0.001079 0.005064 0.000601 -0.001138 0.000175 16 O 0.000164 -0.000001 0.000601 0.055445 -0.036565 0.000076 17 O -0.000239 0.000109 -0.001138 -0.036565 0.624358 -0.001000 18 H 0.000090 -0.000063 0.000175 0.000076 -0.001000 0.003148 19 O 0.001356 -0.000337 0.001314 -0.000001 0.015189 0.000274 20 O -0.001690 0.000196 -0.001739 -0.000607 0.004508 -0.005164 19 20 1 C -0.001291 -0.001844 2 H -0.003610 -0.001420 3 H 0.001593 0.000129 4 H 0.001520 0.000451 5 C 0.016498 0.011402 6 H 0.001903 0.001215 7 C -0.124625 -0.049600 8 H 0.006589 0.003273 9 C 0.008902 0.018863 10 H 0.000949 0.000387 11 H -0.000273 0.002575 12 C -0.000959 -0.002789 13 H 0.001356 -0.001690 14 H -0.000337 0.000196 15 H 0.001314 -0.001739 16 O -0.000001 -0.000607 17 O 0.015189 0.004508 18 H 0.000274 -0.005164 19 O 0.178291 -0.009810 20 O -0.009810 0.024314 Mulliken charges and spin densities: 1 2 1 C -1.144496 0.001647 2 H 0.281374 0.000080 3 H 0.173423 -0.000136 4 H 0.314387 -0.000032 5 C 0.566099 -0.028550 6 H 0.425269 0.008724 7 C 0.681948 0.539983 8 H 0.387885 -0.108332 9 C -0.283950 -0.024662 10 H 0.238692 -0.005447 11 H 0.238529 0.008111 12 C -1.015684 0.034012 13 H 0.277356 -0.002565 14 H 0.248578 0.002606 15 H 0.274911 -0.000903 16 O -0.534015 0.024306 17 O -0.481956 0.461058 18 H 0.114176 0.003980 19 O -0.498006 0.093470 20 O -0.264520 -0.007349 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.375312 0.001559 5 C 0.991368 -0.019826 7 C 0.681948 0.539983 9 C 0.193271 -0.021998 12 C -0.214839 0.033150 16 O -0.534015 0.024306 17 O -0.094071 0.352726 19 O -0.498006 0.093470 20 O -0.150344 -0.003369 Electronic spatial extent (au): = 1280.5686 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2705 Y= 1.2144 Z= 0.9968 Tot= 2.7611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.5200 YY= -50.7899 ZZ= -54.0621 XY= 2.2978 XZ= 6.5144 YZ= -4.5599 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3960 YY= 4.3341 ZZ= 1.0619 XY= 2.2978 XZ= 6.5144 YZ= -4.5599 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.0720 YYY= 20.5854 ZZZ= -4.2518 XYY= -10.1079 XXY= 6.5149 XXZ= 3.8105 XZZ= -5.1439 YZZ= 7.5983 YYZ= -11.1591 XYZ= 2.9474 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -886.6634 YYYY= -400.5617 ZZZZ= -301.9805 XXXY= -8.8122 XXXZ= 18.5981 YYYX= -39.3987 YYYZ= -26.9103 ZZZX= 11.8226 ZZZY= -12.0950 XXYY= -209.3562 XXZZ= -195.7821 YYZZ= -111.3369 XXYZ= -10.0218 YYXZ= 15.0400 ZZXY= -15.2845 N-N= 5.154191286955D+02 E-N=-2.197716974873D+03 KE= 4.949713035525D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00125 -1.40558 -0.50155 -0.46885 2 H(1) -0.00009 -0.42277 -0.15085 -0.14102 3 H(1) 0.00012 0.54585 0.19477 0.18207 4 H(1) -0.00014 -0.61306 -0.21876 -0.20449 5 C(13) -0.01544 -17.35999 -6.19448 -5.79067 6 H(1) 0.00265 11.86720 4.23451 3.95847 7 C(13) 0.04704 52.88406 18.87035 17.64022 8 H(1) -0.01368 -61.15342 -21.82106 -20.39858 9 C(13) 0.00550 6.18224 2.20598 2.06217 10 H(1) -0.00001 -0.05010 -0.01788 -0.01671 11 H(1) 0.00333 14.88047 5.30972 4.96359 12 C(13) 0.01860 20.90820 7.46057 6.97423 13 H(1) -0.00053 -2.37484 -0.84740 -0.79216 14 H(1) 0.00145 6.46583 2.30717 2.15677 15 H(1) -0.00046 -2.04266 -0.72887 -0.68136 16 O(17) 0.04879 -29.57598 -10.55344 -9.86549 17 O(17) 0.04283 -25.96341 -9.26439 -8.66046 18 H(1) 0.00125 5.60531 2.00011 1.86973 19 O(17) 0.02203 -13.35226 -4.76442 -4.45383 20 O(17) 0.02334 -14.14870 -5.04861 -4.71950 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000710 -0.002782 0.002073 2 Atom -0.001502 -0.001338 0.002839 3 Atom -0.000107 -0.002367 0.002474 4 Atom -0.000110 0.001555 -0.001445 5 Atom 0.023098 -0.010635 -0.012463 6 Atom -0.001277 -0.005287 0.006564 7 Atom -0.183276 -0.256071 0.439347 8 Atom 0.102559 -0.089776 -0.012783 9 Atom 0.007817 0.008816 -0.016634 10 Atom -0.003846 0.010780 -0.006934 11 Atom 0.007189 -0.004523 -0.002665 12 Atom 0.008208 -0.016243 0.008035 13 Atom 0.004003 -0.001240 -0.002763 14 Atom 0.000648 0.001279 -0.001927 15 Atom -0.001480 -0.001747 0.003228 16 Atom 0.170448 -0.084689 -0.085758 17 Atom 2.014130 -0.995655 -1.018474 18 Atom -0.000065 0.001973 -0.001908 19 Atom 0.075246 -0.263261 0.188015 20 Atom -0.042139 -0.005234 0.047372 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002657 0.004032 0.005003 2 Atom 0.001305 0.002728 0.004078 3 Atom 0.001080 0.003141 0.002079 4 Atom 0.003858 0.002177 0.006041 5 Atom -0.025683 -0.003219 -0.002011 6 Atom -0.002384 0.001091 -0.006792 7 Atom 0.072487 -0.287491 -0.190303 8 Atom -0.037989 -0.109551 0.009085 9 Atom 0.029356 -0.006889 -0.008347 10 Atom 0.005091 -0.001465 0.002351 11 Atom 0.006596 0.007009 0.003921 12 Atom 0.013378 -0.030658 -0.012938 13 Atom 0.000651 -0.005213 -0.000284 14 Atom 0.004537 -0.001124 0.000479 15 Atom 0.002560 -0.001907 -0.004829 16 Atom 0.121851 0.137156 0.096174 17 Atom -0.334757 -0.023500 -0.001247 18 Atom -0.005463 0.003316 -0.003007 19 Atom 0.128130 -0.417090 -0.155265 20 Atom 0.001693 0.015081 -0.012215 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0059 -0.794 -0.283 -0.265 -0.0247 0.8529 -0.5215 1 C(13) Bbb -0.0024 -0.317 -0.113 -0.106 0.8429 -0.2627 -0.4696 Bcc 0.0083 1.112 0.397 0.371 0.5375 0.4512 0.7124 Baa -0.0039 -2.080 -0.742 -0.694 0.2126 0.7954 -0.5675 2 H(1) Bbb -0.0026 -1.372 -0.489 -0.458 0.9110 -0.3714 -0.1793 Bcc 0.0065 3.451 1.232 1.151 0.3534 0.4789 0.8036 Baa -0.0031 -1.676 -0.598 -0.559 0.0599 0.9248 -0.3758 3 H(1) Bbb -0.0021 -1.145 -0.409 -0.382 0.8495 -0.2450 -0.4673 Bcc 0.0053 2.822 1.007 0.941 0.5242 0.2912 0.8002 Baa -0.0063 -3.342 -1.193 -1.115 0.1416 -0.6480 0.7484 4 H(1) Bbb -0.0022 -1.199 -0.428 -0.400 0.8797 -0.2644 -0.3953 Bcc 0.0085 4.542 1.621 1.515 0.4541 0.7143 0.5326 Baa -0.0253 -3.401 -1.213 -1.134 0.4665 0.8487 0.2491 5 C(13) Bbb -0.0117 -1.568 -0.560 -0.523 -0.0855 -0.2371 0.9677 Bcc 0.0370 4.969 1.773 1.657 0.8804 -0.4728 -0.0381 Baa -0.0088 -4.685 -1.672 -1.563 0.2293 0.8960 0.3803 6 H(1) Bbb -0.0012 -0.653 -0.233 -0.218 0.9574 -0.1373 -0.2539 Bcc 0.0100 5.338 1.905 1.781 0.1753 -0.4224 0.8893 Baa -0.3048 -40.906 -14.596 -13.645 0.0938 0.9553 0.2805 7 C(13) Bbb -0.2954 -39.637 -14.143 -13.221 0.9306 -0.1842 0.3164 Bcc 0.6002 80.543 28.740 26.866 -0.3539 -0.2314 0.9062 Baa -0.1012 -54.002 -19.269 -18.013 0.3443 0.8765 0.3365 8 H(1) Bbb -0.0727 -38.813 -13.849 -12.947 0.3964 -0.4606 0.7941 Bcc 0.1740 92.814 33.119 30.960 0.8510 -0.1400 -0.5061 Baa -0.0214 -2.867 -1.023 -0.956 -0.6327 0.7044 0.3216 9 C(13) Bbb -0.0184 -2.466 -0.880 -0.823 0.3583 -0.1019 0.9280 Bcc 0.0397 5.333 1.903 1.779 0.6865 0.7024 -0.1879 Baa -0.0085 -4.548 -1.623 -1.517 0.5151 -0.2362 0.8239 10 H(1) Bbb -0.0040 -2.147 -0.766 -0.716 0.8074 -0.1889 -0.5590 Bcc 0.0125 6.694 2.389 2.233 0.2877 0.9532 0.0934 Baa -0.0078 -4.163 -1.485 -1.389 -0.2050 0.8926 -0.4016 11 H(1) Bbb -0.0062 -3.307 -1.180 -1.103 -0.5402 0.2390 0.8069 Bcc 0.0140 7.469 2.665 2.492 0.8162 0.3823 0.4332 Baa -0.0226 -3.038 -1.084 -1.014 0.7324 -0.3478 0.5853 12 C(13) Bbb -0.0218 -2.931 -1.046 -0.978 0.0630 0.8906 0.4504 Bcc 0.0445 5.969 2.130 1.991 0.6779 0.2930 -0.6742 Baa -0.0056 -2.985 -1.065 -0.996 0.4779 -0.0142 0.8783 13 H(1) Bbb -0.0013 -0.694 -0.248 -0.232 -0.0694 0.9961 0.0538 Bcc 0.0069 3.680 1.313 1.227 0.8756 0.0866 -0.4751 Baa -0.0042 -2.228 -0.795 -0.743 0.6634 -0.5920 0.4577 14 H(1) Bbb -0.0014 -0.725 -0.259 -0.242 -0.2982 0.3518 0.8873 Bcc 0.0055 2.953 1.054 0.985 0.6863 0.7251 -0.0568 Baa -0.0052 -2.763 -0.986 -0.922 -0.3758 0.8378 0.3960 15 H(1) Bbb -0.0020 -1.077 -0.384 -0.359 0.8672 0.1672 0.4691 Bcc 0.0072 3.840 1.370 1.281 -0.3268 -0.5197 0.7894 Baa -0.1821 13.178 4.702 4.396 -0.0631 -0.6600 0.7486 16 O(17) Bbb -0.1085 7.851 2.801 2.619 -0.5444 0.6514 0.5285 Bcc 0.2906 -21.029 -7.504 -7.014 0.8364 0.3742 0.4004 Baa -1.0334 74.777 26.682 24.943 0.1076 0.9624 0.2495 17 O(17) Bbb -1.0177 73.638 26.276 24.563 -0.0200 -0.2489 0.9683 Bcc 2.0511 -148.415 -52.958 -49.506 0.9940 -0.1092 -0.0076 Baa -0.0049 -2.621 -0.935 -0.874 0.7884 0.4361 -0.4338 18 H(1) Bbb -0.0035 -1.871 -0.668 -0.624 0.1287 0.5726 0.8097 Bcc 0.0084 4.492 1.603 1.498 -0.6015 0.6942 -0.3953 Baa -0.3116 22.545 8.045 7.520 0.0366 0.9452 0.3243 19 O(17) Bbb -0.2879 20.831 7.433 6.948 0.7677 -0.2344 0.5964 Bcc 0.5995 -43.376 -15.478 -14.469 -0.6397 -0.2272 0.7343 Baa -0.0450 3.253 1.161 1.085 0.9804 -0.0949 -0.1727 20 O(17) Bbb -0.0073 0.529 0.189 0.176 0.1266 0.9750 0.1829 Bcc 0.0523 -3.782 -1.349 -1.261 0.1510 -0.2012 0.9678 --------------------------------------------------------------------------------- 1\1\GINC-NODE226\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,1.7276017433,0.9637501979,1.241353583\H,1.0922065514,1.4 613616413,1.972208505\H,2.6449121143,0.6456352666,1.7337913419\H,1.979 2938978,1.6721943223,0.4552699476\C,1.0309849632,-0.2549263842,0.66953 64623\H,0.8128760776,-0.979372583,1.4573084886\C,-0.2244453385,0.05514 96088,-0.1768400412\H,0.5556952075,0.1623604397,-1.2222863624\C,-1.176 1302348,-1.0879672901,-0.4258303094\H,-0.5656578138,-1.9443118201,-0.7 121007822\H,-1.8126570029,-0.8463234206,-1.2747367249\C,-2.0388560383, -1.4221960263,0.7918886728\H,-2.6710585649,-0.5794182592,1.0666422728\ H,-2.6826690091,-2.2721459288,0.5699150255\H,-1.4286890435,-1.68586604 63,1.6562647854\O,1.8277776059,-0.9619916631,-0.272773883\O,1.77211046 91,-0.1814295676,-1.4315727261\H,-1.6811328933,2.3083832695,-1.0094027 742\O,-0.7697324613,1.253519865,0.2217895842\O,-1.9575402298,1.5317383 78,-0.5113290655\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8097008\S 2=0.759942\S2-1=0.\S2A=0.750048\RMSD=6.345e-09\RMSF=4.075e-06\Dipole=- 0.8881396,0.4705435,0.4121005\Quadrupole=-3.9073327,3.3727093,0.534623 4,1.5784744,4.9190486,-3.3566356\PG=C01 [X(C5H11O4)]\\@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 4 days 9 hours 10 minutes 31.3 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 19:47:12 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts093.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.7276017433,0.9637501979,1.241353583 H,0,1.0922065514,1.4613616413,1.972208505 H,0,2.6449121143,0.6456352666,1.7337913419 H,0,1.9792938978,1.6721943223,0.4552699476 C,0,1.0309849632,-0.2549263842,0.6695364623 H,0,0.8128760776,-0.979372583,1.4573084886 C,0,-0.2244453385,0.0551496088,-0.1768400412 H,0,0.5556952075,0.1623604397,-1.2222863624 C,0,-1.1761302348,-1.0879672901,-0.4258303094 H,0,-0.5656578138,-1.9443118201,-0.7121007822 H,0,-1.8126570029,-0.8463234206,-1.2747367249 C,0,-2.0388560383,-1.4221960263,0.7918886728 H,0,-2.6710585649,-0.5794182592,1.0666422728 H,0,-2.6826690091,-2.2721459288,0.5699150255 H,0,-1.4286890435,-1.6858660463,1.6562647854 O,0,1.8277776059,-0.9619916631,-0.272773883 O,0,1.7721104691,-0.1814295676,-1.4315727261 H,0,-1.6811328933,2.3083832695,-1.0094027742 O,0,-0.7697324613,1.253519865,0.2217895842 O,0,-1.9575402298,1.531738378,-0.5113290655 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5157 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0922 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5455 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4222 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3088 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5081 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3756 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2813 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0882 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5293 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0888 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0891 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0904 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3983 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.9631 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4233 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.7624 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.8122 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.6394 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.7985 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 108.8423 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.9388 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.6687 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 114.7474 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 113.0908 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 111.4594 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 105.0698 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 101.069 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 88.2627 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 116.8041 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 109.7598 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.8393 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 113.3519 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 117.2589 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 132.4055 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 106.5856 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 109.2442 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 112.9655 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 107.2892 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 110.6948 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 109.8589 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.0586 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 109.9829 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 111.6151 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 108.1957 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 108.1831 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 107.6764 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 104.4332 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 92.9929 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 110.5996 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 100.6314 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -61.1899 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) 65.9987 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) -178.7656 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 58.2625 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) -174.5488 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -59.3131 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 177.9414 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -54.87 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) 60.3657 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 88.3729 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -162.476 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -25.8618 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -144.8427 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -35.6917 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 100.9225 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -33.6469 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 75.5042 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -147.8816 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -75.9917 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 163.2001 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 47.1773 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) 14.3184 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) -103.3385 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) 125.1311 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) -45.695 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) -161.3167 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) 76.0868 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 51.596 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) -64.0256 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) 173.3778 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) -179.041 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) 65.3373 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) -57.2593 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) -177.7438 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) 85.3637 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) -41.3497 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) 12.7641 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 62.0928 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) -178.1675 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -58.7208 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -178.4689 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -58.7293 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 60.7175 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -60.1602 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 59.5795 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 179.0263 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) -35.5851 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) -113.9824 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 1.727602 0.963750 1.241354 2 1 0 1.092207 1.461362 1.972209 3 1 0 2.644912 0.645635 1.733791 4 1 0 1.979294 1.672194 0.455270 5 6 0 1.030985 -0.254926 0.669536 6 1 0 0.812876 -0.979373 1.457308 7 6 0 -0.224445 0.055150 -0.176840 8 1 0 0.555695 0.162360 -1.222286 9 6 0 -1.176130 -1.087967 -0.425830 10 1 0 -0.565658 -1.944312 -0.712101 11 1 0 -1.812657 -0.846323 -1.274737 12 6 0 -2.038856 -1.422196 0.791889 13 1 0 -2.671059 -0.579418 1.066642 14 1 0 -2.682669 -2.272146 0.569915 15 1 0 -1.428689 -1.685866 1.656265 16 8 0 1.827778 -0.961992 -0.272774 17 8 0 1.772110 -0.181430 -1.431573 18 1 0 -1.681133 2.308383 -1.009403 19 8 0 -0.769732 1.253520 0.221790 20 8 0 -1.957540 1.531738 -0.511329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088804 0.000000 3 H 1.088646 1.770070 0.000000 4 H 1.087736 1.769880 1.769601 0.000000 5 C 1.515725 2.155539 2.132700 2.158470 0.000000 6 H 2.158492 2.510046 2.464437 3.065195 1.092236 7 C 2.578239 2.886072 3.497484 2.805506 1.545511 8 H 2.843433 3.489992 3.651955 2.668413 1.994749 9 C 3.926921 4.170734 4.719079 4.283869 2.600989 10 H 4.187105 4.642482 4.795620 4.573691 2.704110 11 H 4.705370 4.930142 5.580959 4.869779 3.495175 12 C 4.481179 4.417195 5.205842 5.082725 3.286550 13 H 4.664773 4.375728 5.495943 5.202818 3.737394 14 H 5.511111 5.491374 6.184753 6.107771 4.227331 15 H 4.141834 4.044722 4.694266 4.932880 3.011846 16 O 2.451754 3.384324 2.697865 2.737141 1.422241 17 O 2.908256 3.840151 3.386052 2.653115 2.229199 18 H 4.300397 4.159190 5.385584 3.993586 4.092063 19 O 2.712961 2.563978 3.783579 2.790510 2.391332 20 O 4.120046 3.933684 5.196952 4.056193 3.676669 6 7 8 9 10 6 H 0.000000 7 C 2.194701 0.000000 8 H 2.924025 1.308844 0.000000 9 C 2.741195 1.508117 2.279667 0.000000 10 H 2.745505 2.097803 2.440449 1.089933 0.000000 11 H 3.791464 2.130832 2.574740 1.088210 1.754179 12 C 2.961630 2.532404 3.646836 1.529328 2.169079 13 H 3.528510 2.816885 4.025093 2.172765 3.075642 14 H 3.831131 3.466527 4.430103 2.159502 2.496553 15 H 2.358671 2.800288 3.954716 2.180915 2.533924 16 O 2.005869 2.292466 1.945234 3.010442 2.624213 17 O 3.146820 2.369928 1.281272 3.244295 3.015055 18 H 4.807711 2.809299 3.107110 3.482927 4.406596 19 O 3.002826 1.375622 2.243378 2.463155 3.337653 20 O 4.225686 2.301264 2.949069 2.735100 3.749743 11 12 13 14 15 11 H 0.000000 12 C 2.157252 0.000000 13 H 2.508017 1.088781 0.000000 14 H 2.488500 1.089120 1.764143 0.000000 15 H 3.072952 1.090400 1.765039 1.759644 0.000000 16 O 3.777575 4.036849 4.709557 4.771871 3.853539 17 O 3.649279 4.583312 5.112849 5.312448 4.695017 18 H 3.168576 4.158105 3.691790 4.947582 4.808694 19 O 2.781479 3.015816 2.772811 4.026268 3.336455 20 O 2.501791 3.229662 2.730583 4.020502 3.915498 16 17 18 19 20 16 O 0.000000 17 O 1.398281 0.000000 18 H 4.852878 4.278117 0.000000 19 O 3.449658 3.354646 1.859898 0.000000 20 O 4.539188 4.206196 0.963149 1.423290 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 1.724939 0.988524 1.217203 2 1 0 1.081165 1.501502 1.929876 3 1 0 2.638089 0.684457 1.725978 4 1 0 1.982708 1.678967 0.417194 5 6 0 1.036912 -0.245059 0.667374 6 1 0 0.812747 -0.951372 1.469777 7 6 0 -0.210820 0.041777 -0.198360 8 1 0 0.579364 0.126442 -1.238318 9 6 0 -1.157275 -1.109353 -0.429752 10 1 0 -0.541966 -1.970588 -0.689796 11 1 0 -1.785948 -0.889374 -1.290321 12 6 0 -2.031204 -1.417142 0.786948 13 1 0 -2.668095 -0.569797 1.035584 14 1 0 -2.670767 -2.273748 0.578698 15 1 0 -1.428990 -1.658846 1.663240 16 8 0 1.844664 -0.971977 -0.250175 17 8 0 1.798604 -0.218992 -1.427495 18 1 0 -1.664558 2.271027 -1.097945 19 8 0 -0.762872 1.247751 0.166606 20 8 0 -1.944029 1.505574 -0.584492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0839110 1.2075835 1.0536149 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 515.4311869083 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 = 515.4191286955 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.69D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-16ooh-avtz-14-ts093.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 = 0.7599 S= 0.5050 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) = -497.809700806 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5050 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7599, 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 0.10593357D+03 **** Warning!!: The largest beta MO coefficient is 0.11258016D+03 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= 8.72D+01 3.35D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.26D+01 5.21D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D+00 1.45D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.33D-02 1.93D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 3.60D-04 2.07D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 5.53D-06 1.85D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 7.58D-08 1.87D-05. 48 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 8.74D-10 2.09D-06. 8 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.00D-11 2.36D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.09D-13 2.76D-08. 1 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.25D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 480 with 63 vectors. Isotropic polarizability for W= 0.000000 89.89 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 -- -19.35848 -19.33981 -19.31500 -19.30336 -10.37388 Alpha occ. eigenvalues -- -10.36086 -10.29911 -10.28552 -10.28117 -1.27876 Alpha occ. eigenvalues -- -1.24268 -1.06314 -0.98048 -0.90122 -0.85760 Alpha occ. eigenvalues -- -0.79830 -0.72877 -0.68918 -0.64499 -0.63919 Alpha occ. eigenvalues -- -0.60529 -0.58025 -0.55718 -0.54725 -0.53105 Alpha occ. eigenvalues -- -0.50234 -0.49464 -0.48402 -0.47076 -0.46509 Alpha occ. eigenvalues -- -0.45370 -0.44354 -0.42708 -0.41812 -0.40462 Alpha occ. eigenvalues -- -0.33437 -0.31111 Alpha virt. eigenvalues -- 0.02500 0.03320 0.03604 0.04569 0.05160 Alpha virt. eigenvalues -- 0.05504 0.05917 0.06171 0.06771 0.07697 Alpha virt. eigenvalues -- 0.07796 0.08531 0.09778 0.10662 0.10896 Alpha virt. eigenvalues -- 0.11631 0.11857 0.12432 0.12907 0.13009 Alpha virt. eigenvalues -- 0.13612 0.13985 0.14572 0.14768 0.15389 Alpha virt. eigenvalues -- 0.15629 0.15754 0.16321 0.16647 0.17249 Alpha virt. eigenvalues -- 0.18275 0.19332 0.19668 0.20206 0.20751 Alpha virt. eigenvalues -- 0.21395 0.21720 0.22011 0.22500 0.23151 Alpha virt. eigenvalues -- 0.23396 0.24494 0.24865 0.25166 0.25700 Alpha virt. eigenvalues -- 0.25805 0.26465 0.27667 0.27949 0.28183 Alpha virt. eigenvalues -- 0.28519 0.29223 0.29794 0.30331 0.30756 Alpha virt. eigenvalues -- 0.31350 0.31504 0.32461 0.32889 0.33278 Alpha virt. eigenvalues -- 0.33652 0.34050 0.34800 0.35470 0.36086 Alpha virt. eigenvalues -- 0.36260 0.37086 0.37701 0.37820 0.38387 Alpha virt. eigenvalues -- 0.38975 0.39616 0.39971 0.40496 0.40785 Alpha virt. eigenvalues -- 0.41095 0.41386 0.41535 0.42169 0.42621 Alpha virt. eigenvalues -- 0.43169 0.43409 0.43990 0.44385 0.44441 Alpha virt. eigenvalues -- 0.45015 0.45844 0.46146 0.46646 0.47253 Alpha virt. eigenvalues -- 0.47711 0.48859 0.49013 0.49620 0.50287 Alpha virt. eigenvalues -- 0.50876 0.51688 0.52804 0.53165 0.53249 Alpha virt. eigenvalues -- 0.53482 0.53703 0.55004 0.55281 0.56078 Alpha virt. eigenvalues -- 0.56457 0.56969 0.57593 0.57835 0.58624 Alpha virt. eigenvalues -- 0.59210 0.59660 0.59904 0.60919 0.61850 Alpha virt. eigenvalues -- 0.62698 0.62804 0.64661 0.64885 0.65774 Alpha virt. eigenvalues -- 0.66114 0.67044 0.67914 0.68616 0.69198 Alpha virt. eigenvalues -- 0.69733 0.71749 0.72155 0.72915 0.73537 Alpha virt. eigenvalues -- 0.74168 0.75164 0.75816 0.75882 0.76394 Alpha virt. eigenvalues -- 0.77666 0.78080 0.78954 0.79336 0.79996 Alpha virt. eigenvalues -- 0.80837 0.81188 0.82306 0.83007 0.83409 Alpha virt. eigenvalues -- 0.84090 0.84505 0.85235 0.85846 0.86144 Alpha virt. eigenvalues -- 0.87158 0.87912 0.88215 0.88507 0.89481 Alpha virt. eigenvalues -- 0.89915 0.90769 0.91561 0.91976 0.92850 Alpha virt. eigenvalues -- 0.93339 0.93672 0.94759 0.95172 0.95967 Alpha virt. eigenvalues -- 0.96148 0.96813 0.97820 0.98021 0.98678 Alpha virt. eigenvalues -- 0.99141 1.00008 1.01020 1.01103 1.01549 Alpha virt. eigenvalues -- 1.02530 1.03174 1.03415 1.03763 1.04371 Alpha virt. eigenvalues -- 1.06219 1.06692 1.07295 1.07679 1.07938 Alpha virt. eigenvalues -- 1.09413 1.09705 1.10798 1.11459 1.11735 Alpha virt. eigenvalues -- 1.12697 1.13271 1.13904 1.14774 1.15386 Alpha virt. eigenvalues -- 1.16245 1.16644 1.17196 1.18510 1.18756 Alpha virt. eigenvalues -- 1.19840 1.20777 1.21074 1.21383 1.22104 Alpha virt. eigenvalues -- 1.23407 1.23906 1.25002 1.25830 1.27298 Alpha virt. eigenvalues -- 1.27812 1.29167 1.29854 1.29926 1.31014 Alpha virt. eigenvalues -- 1.31273 1.32623 1.33568 1.33821 1.34955 Alpha virt. eigenvalues -- 1.35486 1.36167 1.37555 1.37815 1.39418 Alpha virt. eigenvalues -- 1.39616 1.40928 1.41419 1.41736 1.42202 Alpha virt. eigenvalues -- 1.42461 1.44388 1.45708 1.46451 1.46952 Alpha virt. eigenvalues -- 1.48938 1.49704 1.50936 1.51676 1.51984 Alpha virt. eigenvalues -- 1.52692 1.53552 1.53943 1.54834 1.55107 Alpha virt. eigenvalues -- 1.56098 1.56363 1.57321 1.57689 1.58759 Alpha virt. eigenvalues -- 1.59015 1.59844 1.60017 1.60477 1.61155 Alpha virt. eigenvalues -- 1.62405 1.63255 1.63937 1.64250 1.65129 Alpha virt. eigenvalues -- 1.65699 1.66387 1.66936 1.68065 1.69231 Alpha virt. eigenvalues -- 1.69599 1.70326 1.71179 1.71678 1.72131 Alpha virt. eigenvalues -- 1.73475 1.74128 1.74548 1.75637 1.76705 Alpha virt. eigenvalues -- 1.77185 1.78184 1.79188 1.79551 1.81297 Alpha virt. eigenvalues -- 1.82457 1.83542 1.84733 1.84895 1.87183 Alpha virt. eigenvalues -- 1.87377 1.88352 1.88641 1.90362 1.91870 Alpha virt. eigenvalues -- 1.91915 1.92531 1.93623 1.95048 1.96247 Alpha virt. eigenvalues -- 1.96698 1.97587 1.98351 1.99345 1.99582 Alpha virt. eigenvalues -- 2.01767 2.02322 2.04711 2.05005 2.06042 Alpha virt. eigenvalues -- 2.08750 2.09070 2.10593 2.10710 2.11405 Alpha virt. eigenvalues -- 2.11958 2.13421 2.13574 2.14864 2.15095 Alpha virt. eigenvalues -- 2.17210 2.18444 2.18989 2.20612 2.21311 Alpha virt. eigenvalues -- 2.22067 2.23286 2.24997 2.26595 2.27010 Alpha virt. eigenvalues -- 2.27375 2.28720 2.30817 2.31308 2.32266 Alpha virt. eigenvalues -- 2.33086 2.34113 2.35360 2.36998 2.38236 Alpha virt. eigenvalues -- 2.40499 2.41460 2.43243 2.43681 2.45385 Alpha virt. eigenvalues -- 2.45833 2.46476 2.48846 2.50053 2.50884 Alpha virt. eigenvalues -- 2.53624 2.55491 2.56976 2.58753 2.60176 Alpha virt. eigenvalues -- 2.61947 2.64887 2.66434 2.67788 2.68543 Alpha virt. eigenvalues -- 2.70116 2.70425 2.73187 2.74149 2.78415 Alpha virt. eigenvalues -- 2.79176 2.79625 2.81832 2.84147 2.84676 Alpha virt. eigenvalues -- 2.86004 2.86790 2.90345 2.92044 2.95326 Alpha virt. eigenvalues -- 2.96585 2.99076 3.00145 3.01142 3.02259 Alpha virt. eigenvalues -- 3.04138 3.05353 3.07157 3.10833 3.12677 Alpha virt. eigenvalues -- 3.15711 3.15822 3.18748 3.20631 3.22068 Alpha virt. eigenvalues -- 3.22954 3.24624 3.25918 3.28839 3.29522 Alpha virt. eigenvalues -- 3.30404 3.32580 3.34333 3.35410 3.37299 Alpha virt. eigenvalues -- 3.38600 3.39703 3.41554 3.42193 3.43133 Alpha virt. eigenvalues -- 3.45064 3.46790 3.47299 3.48667 3.49033 Alpha virt. eigenvalues -- 3.49600 3.51492 3.53475 3.54256 3.55256 Alpha virt. eigenvalues -- 3.56169 3.57054 3.59233 3.60214 3.62324 Alpha virt. eigenvalues -- 3.63106 3.63994 3.64907 3.67080 3.68456 Alpha virt. eigenvalues -- 3.68596 3.70716 3.72510 3.72724 3.73048 Alpha virt. eigenvalues -- 3.74407 3.75668 3.77188 3.78317 3.80169 Alpha virt. eigenvalues -- 3.83473 3.83599 3.84501 3.85590 3.87417 Alpha virt. eigenvalues -- 3.89135 3.90528 3.92047 3.92351 3.93846 Alpha virt. eigenvalues -- 3.95086 3.96033 3.97754 3.99305 3.99747 Alpha virt. eigenvalues -- 4.03485 4.03987 4.04517 4.05640 4.06767 Alpha virt. eigenvalues -- 4.08472 4.09605 4.10530 4.11116 4.12508 Alpha virt. eigenvalues -- 4.12983 4.15222 4.15558 4.19212 4.19522 Alpha virt. eigenvalues -- 4.21099 4.21952 4.23298 4.25601 4.28258 Alpha virt. eigenvalues -- 4.29559 4.32118 4.32791 4.35300 4.36113 Alpha virt. eigenvalues -- 4.38329 4.39194 4.40364 4.41786 4.43390 Alpha virt. eigenvalues -- 4.43885 4.44999 4.45792 4.47430 4.48000 Alpha virt. eigenvalues -- 4.50375 4.52078 4.53193 4.54938 4.56321 Alpha virt. eigenvalues -- 4.58209 4.60097 4.60791 4.62411 4.63554 Alpha virt. eigenvalues -- 4.65258 4.65599 4.66913 4.68002 4.69019 Alpha virt. eigenvalues -- 4.71306 4.73180 4.73372 4.74291 4.79022 Alpha virt. eigenvalues -- 4.80768 4.83615 4.84132 4.86594 4.88827 Alpha virt. eigenvalues -- 4.89553 4.92895 4.94202 4.95451 4.98405 Alpha virt. eigenvalues -- 4.99326 5.00406 5.01421 5.02799 5.03608 Alpha virt. eigenvalues -- 5.05051 5.06593 5.07689 5.10068 5.12679 Alpha virt. eigenvalues -- 5.14023 5.15106 5.15965 5.18461 5.18756 Alpha virt. eigenvalues -- 5.21342 5.22319 5.23981 5.25962 5.26751 Alpha virt. eigenvalues -- 5.29404 5.30476 5.31972 5.37231 5.38553 Alpha virt. eigenvalues -- 5.40185 5.41609 5.43103 5.47263 5.48709 Alpha virt. eigenvalues -- 5.50369 5.51957 5.53643 5.55447 5.58631 Alpha virt. eigenvalues -- 5.62847 5.63872 5.64135 5.67696 5.74874 Alpha virt. eigenvalues -- 5.77488 5.82194 5.87774 5.89185 5.90501 Alpha virt. eigenvalues -- 5.90824 5.94635 5.96714 5.96862 5.99685 Alpha virt. eigenvalues -- 6.00868 6.04258 6.06243 6.14259 6.15492 Alpha virt. eigenvalues -- 6.19619 6.23611 6.27849 6.28674 6.33998 Alpha virt. eigenvalues -- 6.35741 6.42209 6.44073 6.45200 6.49055 Alpha virt. eigenvalues -- 6.50722 6.53943 6.57667 6.58679 6.60434 Alpha virt. eigenvalues -- 6.64048 6.64557 6.66654 6.69391 6.71664 Alpha virt. eigenvalues -- 6.72468 6.74843 6.75828 6.79839 6.84632 Alpha virt. eigenvalues -- 6.88961 6.91760 6.94359 6.95441 6.95801 Alpha virt. eigenvalues -- 6.99590 7.01719 7.03741 7.05597 7.06732 Alpha virt. eigenvalues -- 7.09559 7.11835 7.13571 7.16898 7.22465 Alpha virt. eigenvalues -- 7.26644 7.31502 7.34350 7.38944 7.44869 Alpha virt. eigenvalues -- 7.48469 7.56125 7.64616 7.66873 7.73680 Alpha virt. eigenvalues -- 7.84226 7.89915 7.98987 8.23937 8.35384 Alpha virt. eigenvalues -- 8.41379 14.08594 15.03238 15.18207 15.71308 Alpha virt. eigenvalues -- 17.20136 17.51995 17.87751 18.83847 19.17610 Beta occ. eigenvalues -- -19.35535 -19.33970 -19.31385 -19.29142 -10.36766 Beta occ. eigenvalues -- -10.36092 -10.29899 -10.28497 -10.28118 -1.27387 Beta occ. eigenvalues -- -1.22993 -1.05794 -0.96020 -0.89480 -0.85345 Beta occ. eigenvalues -- -0.79000 -0.72608 -0.68240 -0.63598 -0.62403 Beta occ. eigenvalues -- -0.59785 -0.57579 -0.54697 -0.54003 -0.52943 Beta occ. eigenvalues -- -0.49558 -0.48478 -0.47769 -0.46614 -0.45711 Beta occ. eigenvalues -- -0.44190 -0.43542 -0.41632 -0.41407 -0.38537 Beta occ. eigenvalues -- -0.31750 Beta virt. eigenvalues -- -0.05040 0.02580 0.03370 0.03644 0.04602 Beta virt. eigenvalues -- 0.05220 0.05546 0.05954 0.06216 0.06794 Beta virt. eigenvalues -- 0.07829 0.07905 0.08668 0.09936 0.10722 Beta virt. eigenvalues -- 0.10986 0.11671 0.11895 0.12551 0.12995 Beta virt. eigenvalues -- 0.13069 0.13901 0.14088 0.14680 0.14810 Beta virt. eigenvalues -- 0.15429 0.15687 0.15798 0.16434 0.16814 Beta virt. eigenvalues -- 0.17307 0.18365 0.19462 0.19829 0.20358 Beta virt. eigenvalues -- 0.21155 0.21516 0.21751 0.22199 0.22602 Beta virt. eigenvalues -- 0.23296 0.23623 0.24611 0.25082 0.25287 Beta virt. eigenvalues -- 0.25980 0.26071 0.26614 0.27775 0.28046 Beta virt. eigenvalues -- 0.28281 0.28704 0.29254 0.29941 0.30421 Beta virt. eigenvalues -- 0.30979 0.31493 0.32108 0.32534 0.33046 Beta virt. eigenvalues -- 0.33596 0.33725 0.34289 0.34888 0.35590 Beta virt. eigenvalues -- 0.36213 0.36469 0.37129 0.37865 0.37975 Beta virt. eigenvalues -- 0.38602 0.39053 0.39754 0.40017 0.40687 Beta virt. eigenvalues -- 0.40836 0.41174 0.41494 0.41630 0.42282 Beta virt. eigenvalues -- 0.42727 0.43220 0.43522 0.44072 0.44520 Beta virt. eigenvalues -- 0.44724 0.45242 0.45975 0.46264 0.46732 Beta virt. eigenvalues -- 0.47325 0.47795 0.48920 0.49145 0.49722 Beta virt. eigenvalues -- 0.50369 0.50935 0.51801 0.52873 0.53218 Beta virt. eigenvalues -- 0.53467 0.53635 0.53786 0.55244 0.55340 Beta virt. eigenvalues -- 0.56165 0.56591 0.57044 0.57653 0.57937 Beta virt. eigenvalues -- 0.58692 0.59315 0.59746 0.59979 0.60988 Beta virt. eigenvalues -- 0.61964 0.62862 0.62953 0.64707 0.65003 Beta virt. eigenvalues -- 0.65853 0.66227 0.67158 0.68059 0.68713 Beta virt. eigenvalues -- 0.69269 0.69852 0.71867 0.72273 0.72987 Beta virt. eigenvalues -- 0.73619 0.74263 0.75311 0.75871 0.75993 Beta virt. eigenvalues -- 0.76459 0.77725 0.78205 0.79069 0.79397 Beta virt. eigenvalues -- 0.80122 0.80953 0.81263 0.82417 0.83107 Beta virt. eigenvalues -- 0.83501 0.84144 0.84620 0.85317 0.85958 Beta virt. eigenvalues -- 0.86232 0.87247 0.87983 0.88423 0.88586 Beta virt. eigenvalues -- 0.89572 0.89942 0.90821 0.91624 0.92014 Beta virt. eigenvalues -- 0.92918 0.93425 0.93789 0.94870 0.95316 Beta virt. eigenvalues -- 0.96017 0.96263 0.96995 0.97897 0.98081 Beta virt. eigenvalues -- 0.98757 0.99376 1.00181 1.01096 1.01202 Beta virt. eigenvalues -- 1.01770 1.02598 1.03334 1.03468 1.03816 Beta virt. eigenvalues -- 1.04438 1.06335 1.06800 1.07424 1.07860 Beta virt. eigenvalues -- 1.08000 1.09497 1.09773 1.10870 1.11528 Beta virt. eigenvalues -- 1.11825 1.12776 1.13312 1.13984 1.14893 Beta virt. eigenvalues -- 1.15443 1.16290 1.16699 1.17370 1.18617 Beta virt. eigenvalues -- 1.18826 1.19893 1.20899 1.21163 1.21418 Beta virt. eigenvalues -- 1.22178 1.23454 1.23976 1.25075 1.25900 Beta virt. eigenvalues -- 1.27452 1.27862 1.29285 1.29930 1.30033 Beta virt. eigenvalues -- 1.31074 1.31376 1.32662 1.33676 1.33889 Beta virt. eigenvalues -- 1.35032 1.35579 1.36265 1.37630 1.38005 Beta virt. eigenvalues -- 1.39502 1.39651 1.41073 1.41499 1.41823 Beta virt. eigenvalues -- 1.42376 1.42539 1.44550 1.45830 1.46543 Beta virt. eigenvalues -- 1.47064 1.49018 1.49871 1.51036 1.51765 Beta virt. eigenvalues -- 1.52112 1.52829 1.53685 1.54082 1.54954 Beta virt. eigenvalues -- 1.55198 1.56278 1.56469 1.57399 1.57807 Beta virt. eigenvalues -- 1.58889 1.59141 1.60055 1.60106 1.60538 Beta virt. eigenvalues -- 1.61270 1.62465 1.63324 1.64023 1.64402 Beta virt. eigenvalues -- 1.65213 1.65844 1.66565 1.67037 1.68147 Beta virt. eigenvalues -- 1.69338 1.69741 1.70519 1.71294 1.71818 Beta virt. eigenvalues -- 1.72240 1.73730 1.74314 1.74643 1.76012 Beta virt. eigenvalues -- 1.76826 1.77367 1.78300 1.79313 1.79674 Beta virt. eigenvalues -- 1.81421 1.82619 1.83758 1.84852 1.85074 Beta virt. eigenvalues -- 1.87331 1.87538 1.88467 1.88814 1.90626 Beta virt. eigenvalues -- 1.91975 1.92102 1.92785 1.93822 1.95220 Beta virt. eigenvalues -- 1.96404 1.96910 1.97741 1.98511 1.99568 Beta virt. eigenvalues -- 1.99833 2.01919 2.02443 2.04940 2.05145 Beta virt. eigenvalues -- 2.06222 2.08891 2.09466 2.10700 2.10870 Beta virt. eigenvalues -- 2.11683 2.12151 2.13538 2.13699 2.14973 Beta virt. eigenvalues -- 2.15205 2.17328 2.18583 2.19071 2.20816 Beta virt. eigenvalues -- 2.21521 2.22242 2.23491 2.25200 2.26784 Beta virt. eigenvalues -- 2.27331 2.27704 2.28987 2.31228 2.31677 Beta virt. eigenvalues -- 2.32544 2.33271 2.34288 2.35667 2.37315 Beta virt. eigenvalues -- 2.38545 2.40719 2.41715 2.43504 2.43893 Beta virt. eigenvalues -- 2.45754 2.46043 2.46938 2.49176 2.50372 Beta virt. eigenvalues -- 2.51188 2.53864 2.55688 2.57233 2.59011 Beta virt. eigenvalues -- 2.60496 2.62135 2.65253 2.66687 2.67991 Beta virt. eigenvalues -- 2.68769 2.70415 2.70659 2.73433 2.74331 Beta virt. eigenvalues -- 2.78589 2.79511 2.79923 2.82014 2.84371 Beta virt. eigenvalues -- 2.85134 2.86236 2.87164 2.90608 2.92363 Beta virt. eigenvalues -- 2.95571 2.96835 2.99570 3.00431 3.01510 Beta virt. eigenvalues -- 3.02626 3.04469 3.05801 3.07513 3.11258 Beta virt. eigenvalues -- 3.13000 3.15968 3.16170 3.19056 3.20884 Beta virt. eigenvalues -- 3.22219 3.23281 3.25002 3.26158 3.29205 Beta virt. eigenvalues -- 3.29766 3.30611 3.32856 3.34730 3.35744 Beta virt. eigenvalues -- 3.37539 3.38748 3.39975 3.41737 3.42524 Beta virt. eigenvalues -- 3.43361 3.45288 3.47010 3.47514 3.48786 Beta virt. eigenvalues -- 3.49423 3.49778 3.51842 3.53755 3.54446 Beta virt. eigenvalues -- 3.55470 3.56286 3.57289 3.59452 3.60536 Beta virt. eigenvalues -- 3.62482 3.63470 3.64470 3.65153 3.67406 Beta virt. eigenvalues -- 3.68762 3.68788 3.71139 3.72702 3.73008 Beta virt. eigenvalues -- 3.73252 3.74589 3.75847 3.77465 3.78663 Beta virt. eigenvalues -- 3.80327 3.83566 3.83832 3.84675 3.86205 Beta virt. eigenvalues -- 3.87692 3.89490 3.90850 3.92288 3.92650 Beta virt. eigenvalues -- 3.94202 3.95388 3.96299 3.98031 3.99458 Beta virt. eigenvalues -- 3.99974 4.03616 4.04286 4.04694 4.05711 Beta virt. eigenvalues -- 4.07028 4.08821 4.09711 4.10783 4.11346 Beta virt. eigenvalues -- 4.12835 4.13240 4.15515 4.15902 4.19427 Beta virt. eigenvalues -- 4.19792 4.21599 4.22479 4.23573 4.25785 Beta virt. eigenvalues -- 4.28595 4.29886 4.32248 4.33152 4.35688 Beta virt. eigenvalues -- 4.36315 4.38789 4.39815 4.40905 4.41924 Beta virt. eigenvalues -- 4.43650 4.44253 4.45428 4.45996 4.47613 Beta virt. eigenvalues -- 4.48473 4.50611 4.52331 4.53497 4.55068 Beta virt. eigenvalues -- 4.56539 4.58352 4.60442 4.60877 4.62562 Beta virt. eigenvalues -- 4.63632 4.65437 4.65719 4.67063 4.68276 Beta virt. eigenvalues -- 4.69116 4.71559 4.73319 4.73632 4.74468 Beta virt. eigenvalues -- 4.79245 4.80917 4.83617 4.84489 4.86814 Beta virt. eigenvalues -- 4.89217 4.89721 4.93016 4.94499 4.95569 Beta virt. eigenvalues -- 4.98535 4.99521 5.00629 5.01537 5.02922 Beta virt. eigenvalues -- 5.03737 5.05201 5.06844 5.07834 5.10239 Beta virt. eigenvalues -- 5.12808 5.14158 5.15266 5.16100 5.18567 Beta virt. eigenvalues -- 5.18988 5.21529 5.22435 5.24085 5.26170 Beta virt. eigenvalues -- 5.26907 5.29556 5.30576 5.32126 5.37414 Beta virt. eigenvalues -- 5.38656 5.40392 5.41710 5.43221 5.47446 Beta virt. eigenvalues -- 5.48930 5.50780 5.52054 5.53779 5.55599 Beta virt. eigenvalues -- 5.58848 5.63044 5.64050 5.64324 5.67979 Beta virt. eigenvalues -- 5.75241 5.78201 5.82424 5.87902 5.89419 Beta virt. eigenvalues -- 5.90834 5.91451 5.94843 5.96848 5.96963 Beta virt. eigenvalues -- 5.99781 6.01081 6.04488 6.06415 6.14895 Beta virt. eigenvalues -- 6.15957 6.19888 6.24611 6.28291 6.29118 Beta virt. eigenvalues -- 6.34290 6.36061 6.42371 6.44184 6.46172 Beta virt. eigenvalues -- 6.49214 6.50880 6.54379 6.58025 6.59053 Beta virt. eigenvalues -- 6.61501 6.64680 6.65023 6.68048 6.70155 Beta virt. eigenvalues -- 6.71987 6.73461 6.75454 6.76765 6.80415 Beta virt. eigenvalues -- 6.85372 6.89419 6.92561 6.95129 6.95860 Beta virt. eigenvalues -- 6.96218 7.00583 7.02525 7.04746 7.06034 Beta virt. eigenvalues -- 7.09508 7.10241 7.12678 7.14100 7.18596 Beta virt. eigenvalues -- 7.23142 7.27792 7.32713 7.34975 7.39669 Beta virt. eigenvalues -- 7.45775 7.49267 7.57648 7.65270 7.68187 Beta virt. eigenvalues -- 7.74606 7.84623 7.90961 8.00829 8.24051 Beta virt. eigenvalues -- 8.35747 8.41818 14.10108 15.03580 15.18470 Beta virt. eigenvalues -- 15.71419 17.20322 17.52138 17.87961 18.84160 Beta virt. eigenvalues -- 19.17821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.402562 0.349733 0.521145 0.360021 -0.489567 -0.193090 2 H 0.349733 0.353706 0.003539 -0.020307 0.042292 -0.004533 3 H 0.521145 0.003539 0.398464 0.002711 -0.066323 -0.029301 4 H 0.360021 -0.020307 0.002711 0.394517 -0.057449 0.006559 5 C -0.489567 0.042292 -0.066323 -0.057449 6.479586 0.279249 6 H -0.193090 -0.004533 -0.029301 0.006559 0.279249 0.620188 7 C 0.152315 0.003379 -0.017688 -0.002585 -0.566651 -0.010810 8 H -0.030780 -0.003644 -0.007256 -0.011822 -0.066219 0.038605 9 C -0.012299 -0.000298 0.003877 -0.003335 0.135461 -0.036628 10 H 0.004112 0.000201 0.000875 0.000650 0.055333 -0.037503 11 H -0.005955 0.000076 0.000026 -0.000495 0.009474 0.008172 12 C 0.002155 0.003320 -0.000613 -0.001313 -0.058946 -0.008925 13 H 0.002724 0.000471 -0.000006 0.000289 -0.005630 -0.003149 14 H 0.001040 0.000199 0.000097 -0.000097 -0.011968 -0.001498 15 H 0.005363 0.000469 -0.000311 0.000073 -0.007888 0.003436 16 O 0.100836 -0.009248 0.016020 0.008023 -0.367635 -0.030911 17 O -0.012960 -0.002810 -0.002896 0.010854 0.019537 0.006655 18 H -0.002906 0.000141 -0.000265 -0.000379 -0.002046 0.000120 19 O -0.002325 0.004500 0.004161 0.003981 0.078399 -0.033767 20 O -0.007624 -0.002559 0.000321 -0.004285 0.034893 0.001860 7 8 9 10 11 12 1 C 0.152315 -0.030780 -0.012299 0.004112 -0.005955 0.002155 2 H 0.003379 -0.003644 -0.000298 0.000201 0.000076 0.003320 3 H -0.017688 -0.007256 0.003877 0.000875 0.000026 -0.000613 4 H -0.002585 -0.011822 -0.003335 0.000650 -0.000495 -0.001313 5 C -0.566651 -0.066219 0.135461 0.055333 0.009474 -0.058946 6 H -0.010810 0.038605 -0.036628 -0.037503 0.008172 -0.008925 7 C 6.510965 0.131910 -0.122080 -0.119231 -0.032835 0.081428 8 H 0.131910 0.591090 -0.058262 -0.083267 -0.019843 0.018636 9 C -0.122080 -0.058262 5.599249 0.373131 0.428199 -0.024915 10 H -0.119231 -0.083267 0.373131 0.732233 -0.128655 -0.075971 11 H -0.032835 -0.019843 0.428199 -0.128655 0.591134 -0.036232 12 C 0.081428 0.018636 -0.024915 -0.075971 -0.036232 5.928430 13 H -0.034642 -0.001452 0.009584 0.014025 -0.018517 0.380740 14 H 0.003755 0.000641 -0.034525 -0.006954 -0.008411 0.449302 15 H 0.007100 0.004774 0.020538 -0.022845 0.003577 0.345884 16 O 0.127329 0.009270 -0.034939 -0.008137 0.004714 0.013603 17 O -0.284548 0.088547 0.046527 0.041811 -0.010942 -0.005427 18 H 0.012938 0.011928 -0.004356 -0.000469 -0.005888 -0.001826 19 O -0.372339 -0.011045 0.031226 0.007704 -0.014830 0.006686 20 O -0.149656 0.010302 -0.032204 0.014265 -0.001297 -0.000332 13 14 15 16 17 18 1 C 0.002724 0.001040 0.005363 0.100836 -0.012960 -0.002906 2 H 0.000471 0.000199 0.000469 -0.009248 -0.002810 0.000141 3 H -0.000006 0.000097 -0.000311 0.016020 -0.002896 -0.000265 4 H 0.000289 -0.000097 0.000073 0.008023 0.010854 -0.000379 5 C -0.005630 -0.011968 -0.007888 -0.367635 0.019537 -0.002046 6 H -0.003149 -0.001498 0.003436 -0.030911 0.006655 0.000120 7 C -0.034642 0.003755 0.007100 0.127329 -0.284548 0.012938 8 H -0.001452 0.000641 0.004774 0.009270 0.088547 0.011928 9 C 0.009584 -0.034525 0.020538 -0.034939 0.046527 -0.004356 10 H 0.014025 -0.006954 -0.022845 -0.008137 0.041811 -0.000469 11 H -0.018517 -0.008411 0.003577 0.004714 -0.010942 -0.005888 12 C 0.380740 0.449302 0.345884 0.013603 -0.005427 -0.001826 13 H 0.360235 0.012468 -0.004278 -0.000149 -0.000127 0.003569 14 H 0.012468 0.351682 -0.005277 0.000543 0.000270 -0.000105 15 H -0.004278 -0.005277 0.381776 -0.004790 -0.000213 0.000013 16 O -0.000149 0.000543 -0.004790 8.926064 -0.225182 0.000223 17 O -0.000127 0.000270 -0.000213 -0.225182 8.805563 -0.000213 18 H 0.003569 -0.000105 0.000013 0.000223 -0.000213 0.723130 19 O 0.024753 0.001189 0.002116 0.006305 0.001997 0.041134 20 O -0.018263 -0.000930 -0.004428 0.002076 0.005511 0.111082 19 20 1 C -0.002325 -0.007624 2 H 0.004500 -0.002559 3 H 0.004161 0.000321 4 H 0.003981 -0.004285 5 C 0.078399 0.034893 6 H -0.033767 0.001860 7 C -0.372339 -0.149656 8 H -0.011045 0.010302 9 C 0.031226 -0.032204 10 H 0.007704 0.014265 11 H -0.014830 -0.001297 12 C 0.006686 -0.000332 13 H 0.024753 -0.018263 14 H 0.001189 -0.000930 15 H 0.002116 -0.004428 16 O 0.006305 0.002076 17 O 0.001997 0.005511 18 H 0.041134 0.111082 19 O 8.960590 -0.242429 20 O -0.242429 8.548220 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.004017 0.001326 -0.002880 -0.001349 0.000788 0.002782 2 H 0.001326 0.001857 -0.001816 0.000241 -0.008086 0.000489 3 H -0.002880 -0.001816 0.004741 0.000136 0.004377 -0.000245 4 H -0.001349 0.000241 0.000136 -0.001754 0.007253 -0.000589 5 C 0.000788 -0.008086 0.004377 0.007253 0.002228 0.009470 6 H 0.002782 0.000489 -0.000245 -0.000589 0.009470 -0.002638 7 C 0.018476 0.016150 -0.009299 -0.006170 -0.151429 -0.009773 8 H 0.001680 -0.000688 0.000491 0.000424 -0.010290 0.000537 9 C -0.005918 -0.003981 0.001441 0.001156 0.052308 0.005721 10 H -0.000333 -0.000238 0.000121 0.000092 0.001342 0.000721 11 H -0.000354 -0.000089 -0.000007 0.000022 0.003160 0.000356 12 C 0.001370 0.000475 -0.000079 -0.000077 -0.009287 -0.000192 13 H 0.000156 0.000120 -0.000008 -0.000028 -0.000598 -0.000414 14 H -0.000088 -0.000055 0.000019 0.000010 0.000509 0.000110 15 H 0.000780 0.000525 -0.000152 -0.000088 -0.005123 -0.000279 16 O -0.006394 -0.000601 0.001115 -0.000057 0.012519 -0.000200 17 O -0.001725 -0.000719 0.000185 -0.001166 0.036868 -0.000012 18 H 0.000483 0.000201 0.000002 -0.000059 -0.002458 -0.000240 19 O -0.001291 -0.003610 0.001593 0.001520 0.016498 0.001903 20 O -0.001844 -0.001420 0.000129 0.000451 0.011401 0.001215 7 8 9 10 11 12 1 C 0.018476 0.001680 -0.005918 -0.000333 -0.000354 0.001370 2 H 0.016150 -0.000688 -0.003981 -0.000238 -0.000089 0.000475 3 H -0.009299 0.000491 0.001441 0.000121 -0.000007 -0.000079 4 H -0.006170 0.000424 0.001156 0.000092 0.000022 -0.000077 5 C -0.151429 -0.010290 0.052308 0.001342 0.003160 -0.009287 6 H -0.009773 0.000537 0.005721 0.000721 0.000356 -0.000192 7 C 1.187092 0.001462 -0.185361 -0.016094 -0.018686 0.024080 8 H 0.001462 -0.082640 0.013786 0.000718 0.004831 -0.002334 9 C -0.185361 0.013786 0.055929 0.004189 0.011756 -0.012844 10 H -0.016094 0.000718 0.004189 0.002718 -0.000543 -0.004059 11 H -0.018686 0.004831 0.011756 -0.000543 0.005327 0.001582 12 C 0.024080 -0.002334 -0.012844 -0.004059 0.001582 0.040901 13 H 0.003370 -0.000417 -0.002832 0.000701 -0.001337 -0.002434 14 H 0.000209 -0.000052 -0.001446 -0.000322 0.000218 0.005228 15 H 0.008240 -0.001132 -0.005528 -0.000520 -0.000659 -0.002780 16 O 0.005557 0.002173 -0.008553 -0.001355 -0.000543 0.001532 17 O -0.167257 -0.045489 0.031808 0.006217 0.000857 -0.003732 18 H 0.013641 -0.001255 -0.004059 -0.000140 -0.000082 0.000410 19 O -0.124625 0.006589 0.008902 0.000949 -0.000273 -0.000959 20 O -0.049600 0.003273 0.018863 0.000387 0.002575 -0.002789 13 14 15 16 17 18 1 C 0.000156 -0.000088 0.000780 -0.006394 -0.001725 0.000483 2 H 0.000120 -0.000055 0.000525 -0.000601 -0.000719 0.000201 3 H -0.000008 0.000019 -0.000152 0.001115 0.000185 0.000002 4 H -0.000028 0.000010 -0.000088 -0.000057 -0.001166 -0.000059 5 C -0.000598 0.000509 -0.005123 0.012519 0.036868 -0.002458 6 H -0.000414 0.000110 -0.000279 -0.000200 -0.000012 -0.000240 7 C 0.003370 0.000209 0.008240 0.005557 -0.167257 0.013641 8 H -0.000417 -0.000052 -0.001132 0.002173 -0.045489 -0.001255 9 C -0.002832 -0.001446 -0.005528 -0.008553 0.031808 -0.004059 10 H 0.000701 -0.000322 -0.000520 -0.001355 0.006217 -0.000140 11 H -0.001337 0.000218 -0.000659 -0.000543 0.000857 -0.000082 12 C -0.002434 0.005228 -0.002780 0.001532 -0.003732 0.000410 13 H 0.000317 -0.001453 0.002612 0.000164 -0.000239 0.000090 14 H -0.001453 0.000895 -0.001079 -0.000001 0.000109 -0.000063 15 H 0.002612 -0.001079 0.005064 0.000601 -0.001138 0.000175 16 O 0.000164 -0.000001 0.000601 0.055445 -0.036565 0.000076 17 O -0.000239 0.000109 -0.001138 -0.036565 0.624358 -0.001000 18 H 0.000090 -0.000063 0.000175 0.000076 -0.001000 0.003148 19 O 0.001356 -0.000337 0.001314 -0.000001 0.015189 0.000274 20 O -0.001690 0.000196 -0.001739 -0.000607 0.004508 -0.005164 19 20 1 C -0.001291 -0.001844 2 H -0.003610 -0.001420 3 H 0.001593 0.000129 4 H 0.001520 0.000451 5 C 0.016498 0.011401 6 H 0.001903 0.001215 7 C -0.124625 -0.049600 8 H 0.006589 0.003273 9 C 0.008902 0.018863 10 H 0.000949 0.000387 11 H -0.000273 0.002575 12 C -0.000959 -0.002789 13 H 0.001356 -0.001690 14 H -0.000337 0.000196 15 H 0.001314 -0.001739 16 O -0.000001 -0.000607 17 O 0.015189 0.004508 18 H 0.000274 -0.005164 19 O 0.178291 -0.009809 20 O -0.009809 0.024314 Mulliken charges and spin densities: 1 2 1 C -1.144496 0.001647 2 H 0.281374 0.000080 3 H 0.173423 -0.000136 4 H 0.314387 -0.000032 5 C 0.566099 -0.028550 6 H 0.425269 0.008724 7 C 0.681948 0.539983 8 H 0.387885 -0.108332 9 C -0.283950 -0.024662 10 H 0.238692 -0.005447 11 H 0.238529 0.008111 12 C -1.015685 0.034012 13 H 0.277356 -0.002565 14 H 0.248579 0.002606 15 H 0.274911 -0.000903 16 O -0.534015 0.024305 17 O -0.481956 0.461058 18 H 0.114176 0.003980 19 O -0.498006 0.093470 20 O -0.264520 -0.007349 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.375312 0.001559 5 C 0.991368 -0.019826 7 C 0.681948 0.539983 9 C 0.193271 -0.021998 12 C -0.214839 0.033150 16 O -0.534015 0.024305 17 O -0.094071 0.352726 19 O -0.498006 0.093470 20 O -0.150344 -0.003369 APT charges: 1 1 C -0.012203 2 H 0.016984 3 H 0.000202 4 H 0.014323 5 C 0.311565 6 H -0.001267 7 C 0.637209 8 H -0.276637 9 C -0.019441 10 H 0.017293 11 H 0.002042 12 C 0.051981 13 H 0.006566 14 H -0.023501 15 H -0.011264 16 O -0.319101 17 O 0.016502 18 H 0.262411 19 O -0.396452 20 O -0.277212 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019306 5 C 0.310298 7 C 0.637209 9 C -0.000106 12 C 0.023783 16 O -0.319101 17 O -0.260135 19 O -0.396452 20 O -0.014801 Electronic spatial extent (au): = 1280.5686 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2705 Y= 1.2144 Z= 0.9968 Tot= 2.7611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.5200 YY= -50.7899 ZZ= -54.0621 XY= 2.2978 XZ= 6.5144 YZ= -4.5599 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3960 YY= 4.3341 ZZ= 1.0619 XY= 2.2978 XZ= 6.5144 YZ= -4.5599 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.0720 YYY= 20.5854 ZZZ= -4.2518 XYY= -10.1079 XXY= 6.5149 XXZ= 3.8105 XZZ= -5.1439 YZZ= 7.5983 YYZ= -11.1591 XYZ= 2.9474 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -886.6634 YYYY= -400.5617 ZZZZ= -301.9805 XXXY= -8.8122 XXXZ= 18.5981 YYYX= -39.3987 YYYZ= -26.9103 ZZZX= 11.8226 ZZZY= -12.0950 XXYY= -209.3562 XXZZ= -195.7821 YYZZ= -111.3369 XXYZ= -10.0218 YYXZ= 15.0400 ZZXY= -15.2845 N-N= 5.154191286955D+02 E-N=-2.197716977240D+03 KE= 4.949713045478D+02 Exact polarizability: 108.753 -3.910 80.985 -3.413 -0.619 79.930 Approx polarizability: 104.623 -8.080 87.673 -4.445 -2.534 92.405 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00125 -1.40558 -0.50154 -0.46885 2 H(1) -0.00009 -0.42276 -0.15085 -0.14102 3 H(1) 0.00012 0.54585 0.19477 0.18207 4 H(1) -0.00014 -0.61306 -0.21875 -0.20449 5 C(13) -0.01544 -17.35997 -6.19447 -5.79066 6 H(1) 0.00265 11.86720 4.23451 3.95847 7 C(13) 0.04704 52.88408 18.87035 17.64023 8 H(1) -0.01368 -61.15333 -21.82103 -20.39855 9 C(13) 0.00550 6.18224 2.20598 2.06217 10 H(1) -0.00001 -0.05009 -0.01787 -0.01671 11 H(1) 0.00333 14.88048 5.30972 4.96359 12 C(13) 0.01860 20.90821 7.46057 6.97423 13 H(1) -0.00053 -2.37485 -0.84740 -0.79216 14 H(1) 0.00145 6.46582 2.30717 2.15677 15 H(1) -0.00046 -2.04266 -0.72887 -0.68136 16 O(17) 0.04879 -29.57595 -10.55343 -9.86547 17 O(17) 0.04283 -25.96341 -9.26439 -8.66046 18 H(1) 0.00125 5.60530 2.00011 1.86973 19 O(17) 0.02203 -13.35231 -4.76444 -4.45385 20 O(17) 0.02334 -14.14866 -5.04859 -4.71949 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000710 -0.002782 0.002073 2 Atom -0.001502 -0.001338 0.002839 3 Atom -0.000107 -0.002367 0.002474 4 Atom -0.000110 0.001555 -0.001445 5 Atom 0.023098 -0.010635 -0.012463 6 Atom -0.001277 -0.005287 0.006564 7 Atom -0.183276 -0.256071 0.439348 8 Atom 0.102559 -0.089776 -0.012783 9 Atom 0.007817 0.008816 -0.016634 10 Atom -0.003846 0.010780 -0.006934 11 Atom 0.007189 -0.004523 -0.002665 12 Atom 0.008208 -0.016243 0.008035 13 Atom 0.004003 -0.001240 -0.002763 14 Atom 0.000648 0.001279 -0.001927 15 Atom -0.001480 -0.001747 0.003228 16 Atom 0.170447 -0.084689 -0.085758 17 Atom 2.014129 -0.995655 -1.018474 18 Atom -0.000065 0.001973 -0.001908 19 Atom 0.075246 -0.263261 0.188015 20 Atom -0.042139 -0.005234 0.047372 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002657 0.004032 0.005003 2 Atom 0.001305 0.002728 0.004078 3 Atom 0.001080 0.003141 0.002079 4 Atom 0.003858 0.002177 0.006041 5 Atom -0.025683 -0.003219 -0.002011 6 Atom -0.002384 0.001091 -0.006792 7 Atom 0.072487 -0.287491 -0.190303 8 Atom -0.037989 -0.109552 0.009085 9 Atom 0.029356 -0.006889 -0.008347 10 Atom 0.005091 -0.001465 0.002351 11 Atom 0.006596 0.007009 0.003921 12 Atom 0.013378 -0.030658 -0.012938 13 Atom 0.000651 -0.005213 -0.000284 14 Atom 0.004537 -0.001124 0.000479 15 Atom 0.002560 -0.001907 -0.004829 16 Atom 0.121851 0.137156 0.096174 17 Atom -0.334757 -0.023501 -0.001247 18 Atom -0.005463 0.003316 -0.003007 19 Atom 0.128129 -0.417090 -0.155265 20 Atom 0.001693 0.015081 -0.012215 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0059 -0.794 -0.283 -0.265 -0.0247 0.8529 -0.5215 1 C(13) Bbb -0.0024 -0.317 -0.113 -0.106 0.8429 -0.2627 -0.4696 Bcc 0.0083 1.112 0.397 0.371 0.5375 0.4512 0.7124 Baa -0.0039 -2.080 -0.742 -0.694 0.2126 0.7954 -0.5675 2 H(1) Bbb -0.0026 -1.372 -0.489 -0.458 0.9110 -0.3714 -0.1793 Bcc 0.0065 3.451 1.232 1.151 0.3534 0.4789 0.8036 Baa -0.0031 -1.676 -0.598 -0.559 0.0599 0.9248 -0.3758 3 H(1) Bbb -0.0021 -1.145 -0.409 -0.382 0.8495 -0.2450 -0.4673 Bcc 0.0053 2.822 1.007 0.941 0.5242 0.2912 0.8002 Baa -0.0063 -3.342 -1.193 -1.115 0.1416 -0.6480 0.7484 4 H(1) Bbb -0.0022 -1.199 -0.428 -0.400 0.8797 -0.2644 -0.3953 Bcc 0.0085 4.542 1.621 1.515 0.4541 0.7143 0.5326 Baa -0.0253 -3.401 -1.213 -1.134 0.4665 0.8487 0.2491 5 C(13) Bbb -0.0117 -1.568 -0.560 -0.523 -0.0855 -0.2371 0.9677 Bcc 0.0370 4.969 1.773 1.657 0.8804 -0.4728 -0.0381 Baa -0.0088 -4.685 -1.672 -1.563 0.2293 0.8960 0.3803 6 H(1) Bbb -0.0012 -0.653 -0.233 -0.218 0.9574 -0.1373 -0.2539 Bcc 0.0100 5.338 1.905 1.781 0.1753 -0.4224 0.8893 Baa -0.3048 -40.906 -14.596 -13.645 0.0938 0.9553 0.2805 7 C(13) Bbb -0.2954 -39.637 -14.143 -13.221 0.9306 -0.1842 0.3164 Bcc 0.6002 80.543 28.740 26.866 -0.3539 -0.2314 0.9062 Baa -0.1012 -54.002 -19.269 -18.013 0.3443 0.8765 0.3365 8 H(1) Bbb -0.0727 -38.813 -13.849 -12.947 0.3964 -0.4606 0.7941 Bcc 0.1740 92.814 33.119 30.960 0.8510 -0.1400 -0.5061 Baa -0.0214 -2.867 -1.023 -0.956 -0.6327 0.7044 0.3216 9 C(13) Bbb -0.0184 -2.466 -0.880 -0.823 0.3583 -0.1019 0.9280 Bcc 0.0397 5.333 1.903 1.779 0.6865 0.7024 -0.1879 Baa -0.0085 -4.548 -1.623 -1.517 0.5151 -0.2362 0.8239 10 H(1) Bbb -0.0040 -2.147 -0.766 -0.716 0.8074 -0.1889 -0.5590 Bcc 0.0125 6.694 2.389 2.233 0.2877 0.9532 0.0934 Baa -0.0078 -4.163 -1.485 -1.389 -0.2050 0.8926 -0.4016 11 H(1) Bbb -0.0062 -3.307 -1.180 -1.103 -0.5402 0.2390 0.8069 Bcc 0.0140 7.469 2.665 2.492 0.8162 0.3823 0.4332 Baa -0.0226 -3.038 -1.084 -1.014 0.7324 -0.3478 0.5853 12 C(13) Bbb -0.0218 -2.931 -1.046 -0.978 0.0630 0.8906 0.4504 Bcc 0.0445 5.969 2.130 1.991 0.6779 0.2930 -0.6742 Baa -0.0056 -2.985 -1.065 -0.996 0.4779 -0.0142 0.8783 13 H(1) Bbb -0.0013 -0.694 -0.248 -0.232 -0.0694 0.9961 0.0538 Bcc 0.0069 3.680 1.313 1.227 0.8756 0.0866 -0.4751 Baa -0.0042 -2.228 -0.795 -0.743 0.6634 -0.5920 0.4577 14 H(1) Bbb -0.0014 -0.725 -0.259 -0.242 -0.2982 0.3518 0.8873 Bcc 0.0055 2.953 1.054 0.985 0.6863 0.7251 -0.0568 Baa -0.0052 -2.763 -0.986 -0.922 -0.3758 0.8378 0.3960 15 H(1) Bbb -0.0020 -1.077 -0.384 -0.359 0.8672 0.1672 0.4691 Bcc 0.0072 3.840 1.370 1.281 -0.3268 -0.5197 0.7894 Baa -0.1821 13.178 4.702 4.396 -0.0631 -0.6600 0.7486 16 O(17) Bbb -0.1085 7.851 2.801 2.619 -0.5444 0.6514 0.5285 Bcc 0.2906 -21.029 -7.504 -7.014 0.8364 0.3742 0.4004 Baa -1.0334 74.777 26.682 24.943 0.1076 0.9624 0.2495 17 O(17) Bbb -1.0177 73.638 26.276 24.563 -0.0200 -0.2489 0.9683 Bcc 2.0511 -148.415 -52.958 -49.506 0.9940 -0.1092 -0.0076 Baa -0.0049 -2.621 -0.935 -0.874 0.7884 0.4361 -0.4338 18 H(1) Bbb -0.0035 -1.871 -0.668 -0.624 0.1287 0.5726 0.8097 Bcc 0.0084 4.492 1.603 1.498 -0.6015 0.6942 -0.3953 Baa -0.3116 22.545 8.045 7.520 0.0366 0.9452 0.3244 19 O(17) Bbb -0.2879 20.831 7.433 6.948 0.7677 -0.2344 0.5964 Bcc 0.5995 -43.376 -15.478 -14.469 -0.6397 -0.2272 0.7343 Baa -0.0450 3.253 1.161 1.085 0.9804 -0.0949 -0.1727 20 O(17) Bbb -0.0073 0.529 0.189 0.176 0.1266 0.9750 0.1829 Bcc 0.0523 -3.782 -1.349 -1.261 0.1510 -0.2012 0.9678 --------------------------------------------------------------------------------- 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 ----2001.3623 -6.8808 0.0006 0.0007 0.0010 8.0698 Low frequencies --- 9.2257 79.7428 96.5521 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 53.2931132 77.7140498 54.1480253 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 -- -2001.3622 79.7421 96.5443 Red. masses -- 1.1176 4.2049 2.9611 Frc consts -- 2.6374 0.0158 0.0163 IR Inten -- 1330.7729 5.1947 2.7835 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.09 0.11 -0.15 0.01 -0.01 0.01 2 1 0.00 0.00 0.00 0.15 0.26 -0.20 -0.01 -0.04 0.01 3 1 0.00 0.00 0.00 0.08 0.12 -0.13 0.01 0.00 0.02 4 1 0.01 0.00 0.00 0.13 -0.02 -0.25 0.01 0.01 0.03 5 6 0.00 0.00 -0.01 -0.01 0.09 0.03 0.04 -0.02 -0.02 6 1 -0.03 0.01 0.00 -0.07 0.22 0.13 0.04 -0.04 -0.04 7 6 -0.03 0.00 0.06 0.02 0.08 -0.01 0.04 -0.03 -0.03 8 1 0.91 -0.18 -0.37 0.08 0.03 0.02 0.04 -0.03 -0.03 9 6 0.00 0.00 -0.01 0.06 0.07 -0.11 0.03 -0.03 0.02 10 1 0.01 0.01 0.00 0.10 0.12 -0.17 0.04 -0.09 0.25 11 1 -0.01 -0.01 -0.01 0.08 0.12 -0.11 0.17 -0.15 -0.12 12 6 0.00 0.00 0.00 0.04 -0.08 -0.17 -0.17 0.22 -0.06 13 1 0.00 0.00 0.00 0.01 -0.12 -0.09 -0.24 0.25 -0.38 14 1 0.00 0.00 -0.01 0.07 -0.07 -0.28 -0.10 0.14 0.03 15 1 0.00 0.00 0.00 0.03 -0.17 -0.18 -0.31 0.46 0.10 16 8 0.00 -0.01 0.03 -0.08 -0.09 0.12 0.07 0.02 -0.02 17 8 -0.05 0.03 -0.02 0.04 -0.19 0.05 0.06 0.03 -0.02 18 1 0.00 0.01 0.01 -0.30 0.10 0.26 -0.25 -0.13 0.08 19 8 0.01 -0.01 -0.01 -0.01 0.06 0.02 0.04 -0.03 -0.04 20 8 0.00 0.00 0.00 -0.13 -0.02 0.18 -0.10 -0.15 0.14 4 5 6 A A A Frequencies -- 129.6710 162.9587 189.2998 Red. masses -- 3.2253 1.1164 1.8983 Frc consts -- 0.0320 0.0175 0.0401 IR Inten -- 9.6023 113.9189 1.2206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.08 0.11 0.00 0.00 0.00 0.10 -0.10 0.07 2 1 -0.17 -0.10 0.05 0.00 0.00 -0.01 0.12 -0.01 0.03 3 1 -0.17 -0.13 0.21 -0.01 -0.01 0.01 0.02 -0.23 0.14 4 1 0.03 -0.05 0.17 0.02 -0.01 0.01 0.26 -0.13 0.09 5 6 -0.05 -0.04 -0.04 0.00 0.00 0.00 -0.02 0.01 0.01 6 1 -0.14 -0.07 -0.09 -0.01 0.00 0.00 -0.08 -0.01 -0.02 7 6 0.01 0.02 -0.12 0.00 0.00 0.00 0.00 0.08 0.00 8 1 0.07 -0.05 -0.08 0.01 0.00 0.00 0.00 0.10 0.01 9 6 -0.06 0.06 -0.03 0.00 0.00 0.00 0.07 0.02 0.01 10 1 -0.13 0.05 -0.17 0.01 0.01 -0.01 0.15 0.06 0.06 11 1 -0.20 0.12 0.09 0.00 0.00 0.00 0.07 -0.07 -0.01 12 6 0.14 0.03 0.11 0.00 -0.02 -0.01 0.09 0.01 0.01 13 1 0.32 0.08 0.36 -0.03 -0.04 -0.02 -0.24 -0.16 -0.26 14 1 -0.02 0.15 0.13 0.03 -0.04 -0.02 0.42 -0.28 0.19 15 1 0.29 -0.18 -0.05 0.00 0.00 -0.01 0.10 0.46 0.13 16 8 0.01 -0.02 0.01 0.00 0.00 0.00 -0.09 -0.03 -0.02 17 8 0.10 0.00 0.02 0.00 0.00 0.00 -0.03 0.02 0.01 18 1 -0.33 0.02 0.06 0.26 -0.61 -0.74 -0.10 0.01 -0.02 19 8 0.08 0.08 -0.19 0.01 0.02 -0.01 -0.06 0.05 -0.01 20 8 -0.12 -0.04 0.09 -0.02 0.04 0.07 -0.05 -0.04 -0.07 7 8 9 A A A Frequencies -- 208.4348 232.5939 240.9799 Red. masses -- 1.7535 1.1299 3.6346 Frc consts -- 0.0449 0.0360 0.1244 IR Inten -- 1.8002 0.3898 2.5273 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.04 0.00 0.00 0.00 0.02 0.02 0.01 0.20 2 1 0.18 0.04 -0.02 -0.21 0.33 -0.41 0.08 -0.26 0.45 3 1 0.10 -0.12 0.01 -0.28 -0.03 0.51 0.13 -0.03 -0.02 4 1 0.20 -0.10 -0.03 0.49 -0.27 -0.06 -0.17 0.26 0.36 5 6 0.02 0.01 0.02 0.01 0.01 0.00 0.05 0.07 0.03 6 1 0.01 0.01 0.02 0.01 -0.01 -0.01 0.06 0.00 -0.02 7 6 0.01 0.03 0.04 0.00 -0.01 0.01 0.03 0.05 0.06 8 1 0.01 0.07 0.04 -0.04 -0.03 0.00 -0.14 -0.05 0.02 9 6 0.02 0.03 0.01 0.00 -0.01 0.02 0.06 0.03 0.06 10 1 0.01 0.01 0.01 0.00 -0.01 0.02 0.12 0.06 0.09 11 1 0.04 0.05 0.00 0.01 -0.01 0.01 0.13 0.00 0.00 12 6 -0.01 0.05 -0.01 -0.03 -0.03 -0.01 -0.06 -0.08 -0.06 13 1 0.35 0.24 0.27 -0.03 -0.03 0.01 -0.01 -0.07 0.02 14 1 -0.38 0.37 -0.19 -0.04 -0.01 -0.05 -0.11 0.01 -0.27 15 1 -0.04 -0.44 -0.12 -0.06 -0.08 0.00 -0.15 -0.28 -0.05 16 8 -0.04 -0.01 -0.02 0.03 0.03 -0.01 0.05 0.08 0.00 17 8 0.00 0.07 0.03 -0.04 -0.01 -0.03 -0.18 -0.17 -0.15 18 1 -0.04 -0.15 -0.13 0.00 0.03 0.03 -0.15 0.01 -0.01 19 8 -0.07 0.00 0.02 0.02 0.01 -0.01 0.07 0.11 -0.08 20 8 -0.04 -0.10 -0.07 0.01 0.01 0.01 -0.01 -0.05 -0.02 10 11 12 A A A Frequencies -- 252.6375 331.9969 361.2103 Red. masses -- 3.8525 2.4771 5.0428 Frc consts -- 0.1449 0.1609 0.3877 IR Inten -- 4.9544 0.8280 1.3761 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.03 0.08 0.00 0.02 0.00 0.21 -0.06 0.07 2 1 -0.28 -0.02 -0.02 -0.03 0.04 -0.04 0.41 -0.01 0.22 3 1 -0.20 0.08 0.24 0.01 0.08 0.03 0.20 -0.35 -0.07 4 1 -0.05 0.06 0.13 -0.01 -0.01 -0.03 0.31 -0.01 0.14 5 6 -0.01 0.01 -0.02 0.05 -0.02 0.02 0.03 0.08 -0.03 6 1 -0.04 0.00 -0.05 0.10 -0.04 0.03 -0.01 0.07 -0.05 7 6 0.03 0.03 -0.05 0.02 0.00 0.06 -0.06 -0.04 -0.10 8 1 0.05 0.08 -0.03 0.00 0.00 0.05 0.08 -0.12 -0.09 9 6 0.11 0.00 -0.10 -0.16 0.19 -0.07 -0.13 -0.04 -0.03 10 1 0.11 -0.01 -0.05 -0.35 0.15 -0.39 -0.23 -0.08 -0.14 11 1 0.09 -0.04 -0.10 -0.26 0.51 0.09 -0.20 0.05 0.04 12 6 0.18 0.21 -0.01 -0.01 0.02 0.00 -0.06 -0.02 0.04 13 1 0.38 0.35 0.01 -0.21 -0.14 0.02 -0.07 -0.03 0.04 14 1 -0.01 0.32 0.13 0.20 -0.16 0.08 -0.04 -0.05 0.12 15 1 0.24 0.15 -0.07 0.12 0.20 -0.04 0.00 0.04 0.02 16 8 0.00 -0.01 0.00 0.07 0.02 0.01 0.21 0.13 0.09 17 8 -0.05 -0.16 -0.10 -0.01 -0.03 -0.02 0.10 -0.11 -0.05 18 1 0.19 -0.09 -0.05 -0.01 -0.18 -0.08 0.06 0.12 0.00 19 8 -0.13 -0.11 0.17 0.00 0.00 0.07 -0.19 -0.11 0.00 20 8 0.01 0.01 0.00 0.04 -0.17 -0.05 -0.15 0.18 -0.02 13 14 15 A A A Frequencies -- 417.5267 483.1412 521.8776 Red. masses -- 4.3510 4.4247 3.6767 Frc consts -- 0.4469 0.6085 0.5900 IR Inten -- 2.7664 1.4109 6.2517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.02 -0.08 -0.13 -0.13 0.08 0.16 0.12 2 1 -0.35 -0.17 -0.07 -0.09 -0.03 -0.22 -0.20 -0.04 0.02 3 1 -0.13 0.20 0.19 0.04 0.17 -0.17 0.05 0.39 0.31 4 1 -0.11 0.14 0.12 -0.30 -0.32 -0.36 0.02 0.27 0.20 5 6 0.10 -0.02 -0.10 0.06 -0.23 0.11 0.23 -0.01 0.07 6 1 0.07 -0.04 -0.13 0.17 -0.32 0.05 0.37 0.02 0.14 7 6 0.03 0.13 0.03 -0.01 0.00 0.15 0.04 -0.12 0.08 8 1 0.27 0.10 -0.05 -0.09 -0.01 0.22 -0.05 -0.05 0.09 9 6 0.03 0.10 0.16 0.08 0.04 0.01 -0.03 -0.04 -0.05 10 1 0.07 0.11 0.21 0.14 0.08 0.03 -0.19 -0.10 -0.24 11 1 0.04 0.01 0.13 0.14 0.04 -0.03 -0.05 0.23 0.03 12 6 -0.11 -0.08 0.06 0.06 0.04 -0.04 0.01 0.02 -0.03 13 1 -0.21 -0.17 0.11 0.08 0.06 -0.05 0.05 0.06 -0.08 14 1 -0.03 -0.08 -0.22 0.05 0.05 -0.04 -0.01 0.01 0.11 15 1 -0.24 -0.23 0.11 0.05 0.04 -0.03 0.07 0.12 -0.04 16 8 0.00 -0.13 -0.12 0.23 0.00 0.03 -0.08 -0.15 -0.09 17 8 0.26 -0.07 -0.07 -0.10 0.00 0.04 -0.05 0.05 0.04 18 1 -0.03 0.03 -0.03 -0.14 0.11 -0.04 -0.02 0.09 0.01 19 8 -0.12 0.08 0.10 -0.08 0.12 -0.04 -0.03 -0.07 -0.11 20 8 -0.07 0.02 -0.06 -0.14 0.11 -0.05 -0.10 0.11 -0.01 16 17 18 A A A Frequencies -- 686.3974 712.8955 794.8806 Red. masses -- 3.0609 4.2625 1.4001 Frc consts -- 0.8497 1.2763 0.5212 IR Inten -- 3.4214 12.8540 3.4256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.02 0.03 0.01 -0.04 0.02 0.03 0.04 2 1 0.00 -0.01 -0.02 -0.24 -0.36 -0.02 0.06 0.14 -0.01 3 1 -0.01 -0.04 -0.06 -0.10 -0.03 0.17 0.10 0.17 -0.01 4 1 -0.05 -0.07 -0.06 0.14 0.35 0.29 -0.08 -0.10 -0.11 5 6 -0.03 0.01 0.01 0.12 0.02 -0.21 0.01 -0.05 0.08 6 1 -0.18 0.03 -0.02 -0.09 0.24 -0.08 0.01 -0.11 0.02 7 6 0.15 -0.02 -0.10 -0.01 0.09 -0.19 0.01 0.01 -0.06 8 1 -0.02 -0.02 -0.09 -0.11 -0.05 -0.07 0.03 0.02 -0.01 9 6 0.14 0.17 0.15 -0.04 0.03 -0.01 -0.06 0.09 -0.02 10 1 -0.12 0.08 -0.15 0.08 0.03 0.24 0.08 0.03 0.50 11 1 0.01 0.43 0.31 -0.01 -0.29 -0.12 0.19 -0.31 -0.30 12 6 0.01 0.02 0.02 -0.02 -0.01 0.01 -0.02 0.03 0.00 13 1 -0.20 -0.11 -0.04 -0.07 -0.08 0.14 -0.15 -0.18 0.39 14 1 0.17 0.01 -0.45 0.04 -0.04 -0.05 0.17 -0.11 -0.04 15 1 -0.30 -0.15 0.18 0.05 -0.08 -0.05 0.26 -0.10 -0.22 16 8 -0.02 0.01 0.03 0.16 -0.14 0.05 -0.01 0.00 -0.01 17 8 -0.07 0.03 0.02 -0.20 0.04 0.21 0.00 0.00 -0.03 18 1 0.12 0.00 0.03 0.00 -0.02 -0.01 0.04 -0.01 0.01 19 8 -0.02 -0.20 -0.08 -0.01 0.03 0.06 0.00 -0.06 -0.02 20 8 -0.03 0.04 0.01 0.01 -0.03 -0.01 0.00 0.00 0.01 19 20 21 A A A Frequencies -- 837.2990 905.3472 952.0052 Red. masses -- 2.3265 3.4876 2.4311 Frc consts -- 0.9610 1.6843 1.2982 IR Inten -- 3.9504 8.1304 2.7648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.08 0.03 -0.17 -0.08 -0.06 -0.02 -0.05 2 1 -0.10 -0.28 0.03 -0.42 -0.47 -0.26 0.01 -0.08 0.05 3 1 -0.20 -0.37 0.02 0.03 0.27 0.16 -0.14 -0.27 -0.06 4 1 0.21 0.21 0.22 -0.21 -0.02 -0.03 0.09 0.04 0.06 5 6 0.01 0.07 -0.12 0.21 -0.02 -0.01 -0.04 0.07 0.03 6 1 0.23 0.16 0.03 0.27 -0.08 -0.04 -0.18 0.26 0.15 7 6 -0.09 -0.11 0.19 0.08 0.06 -0.06 0.18 0.00 0.04 8 1 -0.15 -0.18 0.06 0.12 0.16 -0.03 -0.02 0.14 0.08 9 6 -0.01 0.08 0.06 0.00 -0.03 -0.07 0.06 -0.02 -0.10 10 1 0.06 0.07 0.27 -0.03 -0.06 -0.05 -0.07 -0.12 -0.04 11 1 0.24 0.07 -0.13 0.02 -0.02 -0.08 0.32 0.24 -0.22 12 6 0.04 0.05 -0.08 -0.07 -0.03 0.05 -0.13 -0.04 0.07 13 1 -0.01 -0.06 0.16 -0.01 0.00 0.09 -0.04 -0.04 0.32 14 1 0.16 -0.04 -0.06 -0.10 -0.04 0.19 -0.12 -0.13 0.43 15 1 0.25 0.00 -0.23 0.03 0.02 0.00 0.21 0.06 -0.12 16 8 -0.03 0.04 0.01 -0.17 0.21 0.10 0.04 -0.09 0.05 17 8 0.04 -0.02 0.02 0.00 -0.05 0.03 -0.02 0.06 -0.09 18 1 0.04 0.01 0.03 0.01 0.00 -0.01 0.00 0.01 -0.02 19 8 0.01 -0.05 -0.05 0.02 -0.01 0.00 0.03 0.00 0.03 20 8 -0.01 0.01 0.00 -0.02 0.01 -0.01 -0.06 0.02 -0.03 22 23 24 A A A Frequencies -- 984.6383 991.1062 1034.1370 Red. masses -- 4.3999 3.9921 2.3511 Frc consts -- 2.5133 2.3104 1.4814 IR Inten -- 27.2285 27.3695 5.3981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.05 -0.06 -0.05 0.04 0.04 0.02 2 1 0.05 0.06 0.03 -0.27 -0.34 -0.12 0.01 0.04 0.00 3 1 -0.01 -0.05 -0.03 0.00 0.16 0.16 0.06 0.13 0.04 4 1 0.03 -0.01 -0.01 -0.06 0.12 0.08 0.01 0.04 0.01 5 6 0.01 -0.02 -0.01 0.05 0.00 0.06 0.01 -0.07 -0.06 6 1 -0.04 0.00 0.00 -0.14 0.28 0.27 -0.09 -0.07 -0.07 7 6 0.09 -0.09 -0.06 -0.06 0.02 -0.01 -0.12 0.01 0.01 8 1 0.01 -0.12 -0.12 -0.20 0.08 0.09 -0.19 -0.12 -0.01 9 6 -0.09 -0.09 0.09 -0.08 -0.04 0.05 0.02 0.12 -0.03 10 1 -0.39 -0.33 0.19 -0.08 -0.04 0.07 0.50 0.47 -0.07 11 1 -0.17 -0.10 0.15 -0.25 -0.19 0.13 0.05 -0.07 -0.10 12 6 0.10 0.08 -0.10 0.08 0.04 -0.05 -0.01 -0.08 0.04 13 1 -0.11 -0.11 0.01 -0.03 -0.02 -0.13 0.18 0.15 -0.21 14 1 0.31 0.00 -0.44 0.14 0.06 -0.31 -0.26 0.07 0.23 15 1 0.04 -0.14 -0.12 -0.09 -0.08 0.03 -0.13 0.13 0.18 16 8 -0.05 0.02 0.04 0.00 -0.12 0.23 -0.01 -0.02 0.08 17 8 0.00 0.02 -0.02 0.02 0.14 -0.25 0.01 0.03 -0.06 18 1 -0.03 0.02 -0.08 -0.02 -0.01 0.01 0.10 -0.01 0.01 19 8 0.22 0.05 0.21 -0.07 0.02 -0.04 0.13 -0.09 0.04 20 8 -0.22 0.04 -0.15 0.08 -0.02 0.04 -0.09 0.01 -0.06 25 26 27 A A A Frequencies -- 1054.4440 1093.9858 1107.9374 Red. masses -- 1.4572 2.6545 1.9579 Frc consts -- 0.9546 1.8718 1.4160 IR Inten -- 3.9192 35.0651 19.5522 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.05 -0.03 -0.08 -0.07 0.11 -0.05 -0.02 2 1 -0.11 0.03 -0.14 -0.13 -0.26 -0.02 -0.31 -0.29 -0.21 3 1 0.17 0.35 0.05 -0.13 -0.17 0.05 0.10 0.40 0.25 4 1 -0.25 -0.15 -0.15 -0.02 0.03 0.04 -0.23 0.13 0.03 5 6 -0.02 0.05 -0.05 -0.01 0.13 0.22 -0.12 0.07 0.04 6 1 -0.38 0.01 -0.19 0.15 0.29 0.40 -0.34 0.16 0.06 7 6 0.02 0.02 0.02 0.02 0.07 -0.06 -0.06 -0.03 0.06 8 1 -0.11 -0.24 -0.15 0.16 0.03 -0.01 -0.03 -0.08 0.01 9 6 -0.02 -0.02 0.12 -0.11 0.04 0.08 0.04 -0.02 -0.10 10 1 -0.09 -0.04 0.02 0.13 0.19 0.13 0.03 -0.03 -0.07 11 1 0.14 0.22 0.06 -0.18 -0.24 0.06 0.03 0.02 -0.08 12 6 -0.01 -0.03 -0.11 0.04 -0.07 -0.07 0.00 0.06 0.08 13 1 0.18 0.09 0.01 0.24 0.15 -0.28 -0.21 -0.12 0.12 14 1 -0.09 -0.06 0.30 -0.20 0.06 0.17 0.16 0.01 -0.24 15 1 0.27 0.16 -0.24 0.01 0.16 0.01 -0.15 -0.17 0.12 16 8 0.01 -0.01 0.00 0.04 -0.01 -0.12 0.05 0.01 -0.08 17 8 0.00 0.01 0.01 0.00 -0.02 0.02 0.01 -0.02 0.02 18 1 0.02 0.00 0.01 0.06 -0.01 0.02 0.02 0.00 0.00 19 8 -0.01 -0.01 0.00 0.05 -0.06 0.01 0.05 -0.01 0.01 20 8 0.01 0.00 0.00 -0.03 0.00 -0.02 -0.02 0.00 -0.01 28 29 30 A A A Frequencies -- 1146.1125 1180.1652 1212.5146 Red. masses -- 2.3181 1.5496 2.1940 Frc consts -- 1.7941 1.2716 1.9005 IR Inten -- 5.2298 30.0264 10.5077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.10 0.09 0.00 0.01 0.00 0.02 0.02 -0.01 2 1 0.11 0.28 -0.02 0.01 0.04 -0.01 -0.02 -0.03 -0.01 3 1 0.09 -0.06 -0.26 0.02 0.04 -0.02 0.00 0.01 0.03 4 1 -0.21 -0.54 -0.33 0.02 0.02 0.01 0.01 0.08 0.04 5 6 0.15 0.20 -0.05 -0.01 -0.01 -0.07 -0.03 -0.03 -0.04 6 1 0.03 0.18 -0.10 -0.26 -0.04 -0.17 -0.32 -0.04 -0.14 7 6 -0.02 0.03 0.07 0.02 0.10 0.11 0.21 -0.06 0.09 8 1 -0.16 -0.17 -0.04 0.21 0.75 0.42 -0.09 -0.26 -0.14 9 6 -0.03 -0.01 -0.08 -0.06 -0.04 0.01 -0.12 0.08 -0.06 10 1 0.07 0.03 0.00 -0.09 -0.08 0.07 -0.11 -0.05 0.38 11 1 -0.09 -0.15 -0.07 -0.14 -0.12 0.05 0.05 -0.25 -0.27 12 6 0.03 0.02 0.05 0.02 0.00 -0.02 0.09 -0.08 0.03 13 1 -0.11 -0.05 -0.04 0.01 0.00 -0.04 0.12 0.07 -0.36 14 1 0.06 0.05 -0.20 0.00 0.01 -0.01 -0.17 0.14 -0.06 15 1 -0.15 -0.10 0.14 -0.01 -0.01 0.00 -0.27 0.04 0.30 16 8 0.00 -0.06 0.00 0.02 0.00 0.00 -0.02 0.03 0.00 17 8 0.00 0.01 0.01 -0.01 -0.02 0.01 0.00 0.00 0.01 18 1 0.04 0.00 0.02 0.11 -0.01 0.05 -0.02 0.01 0.00 19 8 0.02 -0.03 -0.01 0.04 -0.08 -0.05 -0.06 0.03 -0.01 20 8 -0.01 0.00 0.00 -0.02 0.01 0.00 0.01 0.01 0.01 31 32 33 A A A Frequencies -- 1268.1513 1317.2468 1335.6496 Red. masses -- 1.8920 1.5093 1.3793 Frc consts -- 1.7927 1.5430 1.4498 IR Inten -- 18.7527 6.5973 11.9007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.05 0.04 -0.02 0.01 -0.02 0.01 -0.02 2 1 0.07 -0.08 0.12 -0.06 0.04 -0.11 0.05 -0.02 0.07 3 1 -0.11 -0.13 0.02 0.04 0.10 0.06 -0.04 -0.02 0.00 4 1 0.16 0.11 0.07 -0.13 0.05 0.02 0.08 0.01 0.02 5 6 0.03 -0.08 0.05 -0.14 0.05 -0.04 0.04 -0.02 0.04 6 1 -0.28 -0.10 -0.06 0.84 -0.33 -0.10 -0.03 -0.02 0.02 7 6 0.04 0.20 0.09 0.05 0.09 0.02 -0.11 0.10 -0.03 8 1 -0.28 -0.57 -0.27 -0.07 -0.12 -0.08 -0.03 -0.05 -0.02 9 6 0.00 -0.07 -0.03 0.00 -0.01 -0.02 -0.02 -0.02 0.00 10 1 0.04 -0.01 -0.17 -0.13 -0.12 0.06 -0.38 -0.33 0.21 11 1 -0.26 -0.16 0.14 -0.05 -0.04 0.01 0.52 0.45 -0.28 12 6 -0.02 0.05 -0.02 0.00 -0.01 0.00 0.06 -0.03 0.03 13 1 -0.11 -0.07 0.16 0.00 0.00 -0.03 0.01 -0.02 -0.16 14 1 0.08 -0.04 0.03 -0.04 0.03 -0.02 -0.07 0.08 -0.05 15 1 0.03 -0.09 -0.08 0.00 0.02 0.01 -0.13 0.00 0.17 16 8 -0.01 0.02 -0.02 0.02 -0.04 0.04 0.01 0.00 0.00 17 8 0.02 0.00 0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 18 1 0.19 -0.02 0.09 0.11 -0.01 0.05 0.08 -0.02 0.03 19 8 0.01 -0.05 -0.03 0.01 -0.03 -0.01 0.02 -0.02 -0.01 20 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1368.5353 1382.1456 1417.8603 Red. masses -- 1.3991 1.4043 1.2386 Frc consts -- 1.5438 1.5806 1.4671 IR Inten -- 2.2333 2.2378 20.6255 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.03 -0.02 -0.05 0.03 0.05 0.10 0.06 2 1 -0.05 -0.11 0.01 0.14 0.25 -0.03 -0.38 -0.31 -0.06 3 1 -0.07 -0.12 0.02 0.11 0.25 -0.02 0.00 -0.39 -0.15 4 1 0.00 0.03 -0.02 0.03 0.05 0.12 -0.12 -0.29 -0.33 5 6 0.00 0.05 0.04 -0.03 -0.09 -0.08 -0.02 -0.03 -0.02 6 1 -0.01 -0.39 -0.35 0.17 0.51 0.50 0.02 0.11 0.12 7 6 0.04 -0.01 -0.02 0.06 0.04 0.01 0.00 0.00 -0.01 8 1 0.06 0.05 0.01 0.00 0.00 -0.07 0.01 0.02 -0.01 9 6 -0.12 -0.09 0.05 -0.07 -0.06 0.03 0.00 0.00 0.00 10 1 0.42 0.37 -0.25 0.23 0.20 -0.15 0.00 0.00 -0.01 11 1 0.34 0.22 -0.21 0.20 0.13 -0.12 0.03 0.02 -0.01 12 6 0.02 0.04 0.02 0.01 0.02 0.02 -0.02 -0.01 0.02 13 1 -0.10 -0.03 -0.06 -0.07 -0.01 -0.08 0.04 0.07 -0.10 14 1 0.10 0.02 -0.12 0.05 0.02 -0.09 0.04 -0.01 -0.12 15 1 0.01 -0.13 -0.02 0.04 -0.08 -0.03 0.11 0.02 -0.06 16 8 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 0.01 0.00 17 8 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 18 1 -0.05 0.00 -0.02 0.15 -0.02 0.07 0.47 -0.06 0.23 19 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.03 -0.02 20 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.00 37 38 39 A A A Frequencies -- 1418.6386 1423.0628 1490.3720 Red. masses -- 1.2238 1.2518 1.0658 Frc consts -- 1.4512 1.4935 1.3948 IR Inten -- 6.2848 63.0597 8.1638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.03 -0.05 -0.04 0.00 0.01 -0.01 2 1 0.07 0.03 0.03 0.22 0.14 0.05 0.09 -0.11 0.16 3 1 -0.01 0.06 0.04 -0.01 0.22 0.09 -0.05 0.09 0.13 4 1 0.03 0.05 0.05 0.09 0.16 0.18 0.03 -0.10 -0.09 5 6 0.01 0.00 0.01 0.02 0.04 0.03 0.00 0.00 -0.01 6 1 -0.05 -0.03 -0.04 -0.08 -0.14 -0.16 0.02 0.00 0.00 7 6 0.00 0.02 0.01 -0.01 -0.05 -0.02 0.01 -0.01 -0.01 8 1 -0.03 -0.02 0.00 0.03 0.03 0.03 0.00 0.02 -0.02 9 6 0.01 0.01 -0.01 0.01 0.02 0.00 -0.01 -0.03 -0.06 10 1 -0.05 -0.05 0.03 -0.01 0.00 -0.01 0.31 0.02 0.57 11 1 -0.03 -0.02 0.01 -0.03 -0.05 0.01 -0.27 0.49 0.29 12 6 -0.08 -0.03 0.10 -0.01 -0.01 0.00 0.00 0.01 0.00 13 1 0.24 0.34 -0.40 0.04 0.03 0.00 -0.08 -0.01 -0.15 14 1 0.21 -0.09 -0.49 0.01 -0.01 -0.04 -0.02 -0.01 0.11 15 1 0.47 0.09 -0.26 0.03 0.04 -0.01 0.03 -0.17 -0.07 16 8 0.00 0.00 0.00 0.00 -0.01 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 -0.15 0.02 -0.07 0.75 -0.09 0.37 0.02 0.00 0.01 19 8 0.00 -0.02 0.00 -0.01 0.06 -0.02 0.00 0.00 0.00 20 8 0.01 0.01 0.00 -0.04 -0.03 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1492.5730 1505.0380 1505.5559 Red. masses -- 1.0484 1.0486 1.0432 Frc consts -- 1.3761 1.3994 1.3932 IR Inten -- 4.6820 8.9371 6.9798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.05 0.00 0.02 -0.02 0.00 0.01 2 1 0.28 -0.34 0.49 -0.21 -0.26 0.03 -0.09 -0.08 0.00 3 1 -0.16 0.27 0.40 0.30 0.32 -0.39 0.11 0.11 -0.16 4 1 0.07 -0.33 -0.29 0.62 -0.17 0.07 0.23 -0.05 0.04 5 6 -0.02 0.01 -0.03 -0.02 0.02 0.01 -0.01 0.00 0.01 6 1 0.07 0.06 0.03 0.04 -0.06 -0.03 -0.02 -0.02 -0.01 7 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 8 1 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 9 6 0.00 0.01 0.02 0.00 0.01 0.00 0.00 -0.03 -0.01 10 1 -0.09 0.01 -0.19 -0.04 -0.01 -0.02 0.11 0.03 0.05 11 1 0.08 -0.17 -0.09 0.02 -0.05 -0.03 -0.06 0.10 0.07 12 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.04 0.00 13 1 0.00 -0.02 0.05 0.07 0.09 -0.09 -0.14 -0.22 0.27 14 1 -0.02 0.02 -0.03 0.13 -0.13 0.13 -0.33 0.32 -0.37 15 1 0.00 0.07 0.02 -0.08 -0.20 -0.01 0.18 0.56 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 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -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 43 44 45 A A A Frequencies -- 1509.8016 1785.6672 3056.7802 Red. masses -- 1.0567 1.0412 1.0362 Frc consts -- 1.4192 1.9560 5.7047 IR Inten -- 6.0228 14.2572 19.5521 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 0.00 0.00 2 1 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 3 1 -0.01 0.00 0.02 0.00 0.01 0.01 0.01 0.00 0.00 4 1 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.01 6 1 0.03 0.01 0.02 -0.01 0.03 0.00 0.02 0.06 -0.07 7 6 0.01 0.01 0.00 0.02 0.02 -0.03 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.25 -0.51 0.82 0.00 0.00 0.00 9 6 -0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.10 0.03 0.11 0.01 0.00 0.01 0.01 -0.01 0.00 11 1 0.00 0.15 0.01 -0.01 0.01 0.00 -0.01 0.01 -0.02 12 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 0.02 0.01 -0.04 13 1 0.49 0.24 0.43 0.00 0.00 0.00 -0.30 0.40 0.11 14 1 0.36 -0.25 -0.17 0.00 0.00 0.00 -0.32 -0.42 -0.12 15 1 -0.32 0.27 0.26 0.00 0.00 0.00 0.38 -0.14 0.52 16 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 -0.01 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 0.01 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 -- 3068.4782 3075.9808 3087.5892 Red. masses -- 1.0372 1.0823 1.0613 Frc consts -- 5.7537 6.0336 5.9609 IR Inten -- 12.8770 18.9374 5.8075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 2 1 -0.35 0.27 0.38 -0.06 0.05 0.07 0.00 0.00 0.00 3 1 0.51 -0.18 0.28 0.08 -0.03 0.05 0.00 0.00 0.00 4 1 0.11 0.31 -0.37 0.05 0.13 -0.15 0.00 -0.01 0.01 5 6 0.00 -0.01 0.01 0.02 0.05 -0.06 0.00 0.00 0.00 6 1 0.04 0.13 -0.16 -0.20 -0.62 0.70 0.01 0.04 -0.04 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 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.05 10 1 0.00 0.00 0.00 -0.03 0.04 0.01 -0.43 0.61 0.17 11 1 0.00 0.00 0.00 0.02 -0.01 0.02 0.37 -0.14 0.48 12 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 13 1 0.01 -0.01 0.00 -0.04 0.05 0.02 0.03 -0.04 -0.01 14 1 0.01 0.02 0.00 -0.05 -0.06 -0.02 -0.07 -0.10 -0.03 15 1 -0.01 0.00 -0.01 0.02 -0.01 0.03 -0.02 0.01 -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 49 50 51 A A A Frequencies -- 3121.2081 3135.2157 3145.6058 Red. masses -- 1.1017 1.1018 1.1036 Frc consts -- 6.3235 6.3810 6.4338 IR Inten -- 7.8731 20.2500 12.4474 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 -0.01 0.01 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.04 -0.06 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.03 0.05 4 1 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.04 -0.03 0.02 -0.04 0.03 -0.03 0.04 -0.03 0.02 10 1 -0.22 0.33 0.10 0.15 -0.21 -0.07 -0.22 0.32 0.10 11 1 -0.25 0.08 -0.33 0.30 -0.10 0.41 -0.23 0.08 -0.32 12 6 -0.06 0.01 -0.04 -0.03 -0.06 -0.04 0.03 -0.07 0.00 13 1 0.21 -0.31 -0.09 -0.19 0.24 0.06 -0.40 0.54 0.16 14 1 0.21 0.31 0.07 0.39 0.53 0.13 0.18 0.22 0.06 15 1 0.33 -0.13 0.47 0.18 -0.09 0.26 -0.16 0.05 -0.24 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3146.7629 3158.9256 3828.0803 Red. masses -- 1.1029 1.1029 1.0684 Frc consts -- 6.4342 6.4845 9.2245 IR Inten -- 13.0198 10.7057 61.6008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.01 0.01 0.04 -0.08 0.00 0.00 0.00 2 1 0.40 -0.32 -0.46 -0.24 0.19 0.25 0.00 0.00 0.00 3 1 0.58 -0.20 0.33 0.29 -0.09 0.15 0.00 0.00 0.00 4 1 -0.02 -0.02 0.03 -0.20 -0.54 0.62 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 -0.02 -0.07 0.08 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.05 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.01 0.05 0.01 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.06 -0.08 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 14 1 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.00 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 0.30 0.79 -0.53 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 -0.02 -0.05 0.03 ------------------- - 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 -- 866.035661494.506341712.90400 X 0.99613 0.08500 0.02254 Y -0.08459 0.99625 -0.01841 Z -0.02402 0.01643 0.99958 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10001 0.05795 0.05057 Rotational constants (GHZ): 2.08391 1.20758 1.05361 1 imaginary frequencies ignored. Zero-point vibrational energy 421369.1 (Joules/Mol) 100.70962 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 114.73 138.91 186.57 234.46 272.36 (Kelvin) 299.89 334.65 346.72 363.49 477.67 519.70 600.73 695.13 750.86 987.57 1025.70 1143.65 1204.69 1302.59 1369.72 1416.67 1425.98 1487.89 1517.11 1574.00 1594.07 1649.00 1697.99 1744.54 1824.58 1895.22 1921.70 1969.01 1988.60 2039.98 2041.10 2047.47 2144.31 2147.48 2165.41 2166.16 2172.27 2569.17 4398.02 4414.85 4425.64 4442.35 4490.72 4510.87 4525.82 4527.48 4544.98 5507.75 Zero-point correction= 0.160491 (Hartree/Particle) Thermal correction to Energy= 0.171038 Thermal correction to Enthalpy= 0.171982 Thermal correction to Gibbs Free Energy= 0.124281 Sum of electronic and zero-point Energies= -497.649210 Sum of electronic and thermal Energies= -497.638663 Sum of electronic and thermal Enthalpies= -497.637719 Sum of electronic and thermal Free Energies= -497.685420 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.328 37.643 100.395 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.185 Vibrational 105.550 31.681 29.219 Vibration 1 0.600 1.963 3.897 Vibration 2 0.603 1.952 3.523 Vibration 3 0.612 1.924 2.951 Vibration 4 0.623 1.888 2.515 Vibration 5 0.633 1.855 2.235 Vibration 6 0.642 1.828 2.057 Vibration 7 0.653 1.791 1.859 Vibration 8 0.658 1.778 1.796 Vibration 9 0.664 1.758 1.712 Vibration 10 0.714 1.612 1.250 Vibration 11 0.735 1.552 1.117 Vibration 12 0.781 1.432 0.900 Vibration 13 0.839 1.287 0.702 Vibration 14 0.877 1.202 0.606 Q Log10(Q) Ln(Q) Total Bot 0.683569D-57 -57.165218 -131.627778 Total V=0 0.452230D+17 16.655359 38.350382 Vib (Bot) 0.103932D-70 -70.983250 -163.444974 Vib (Bot) 1 0.258272D+01 0.412078 0.948845 Vib (Bot) 2 0.212713D+01 0.327795 0.754775 Vib (Bot) 3 0.157230D+01 0.196536 0.452542 Vib (Bot) 4 0.123946D+01 0.093231 0.214673 Vib (Bot) 5 0.105754D+01 0.024295 0.055941 Vib (Bot) 6 0.953490D+00 -0.020684 -0.047626 Vib (Bot) 7 0.845826D+00 -0.072719 -0.167442 Vib (Bot) 8 0.813318D+00 -0.089740 -0.206634 Vib (Bot) 9 0.771567D+00 -0.112626 -0.259331 Vib (Bot) 10 0.562103D+00 -0.250184 -0.576071 Vib (Bot) 11 0.507025D+00 -0.294970 -0.679194 Vib (Bot) 12 0.421340D+00 -0.375367 -0.864315 Vib (Bot) 13 0.345231D+00 -0.461890 -1.063541 Vib (Bot) 14 0.308762D+00 -0.510377 -1.175186 Vib (V=0) 0.687586D+03 2.837327 6.533186 Vib (V=0) 1 0.313068D+01 0.495638 1.141250 Vib (V=0) 2 0.268511D+01 0.428962 0.987721 Vib (V=0) 3 0.214989D+01 0.332416 0.765417 Vib (V=0) 4 0.183651D+01 0.263993 0.607865 Vib (V=0) 5 0.166978D+01 0.222659 0.512691 Vib (V=0) 6 0.157664D+01 0.197731 0.455293 Vib (V=0) 7 0.148256D+01 0.171012 0.393769 Vib (V=0) 8 0.145472D+01 0.162779 0.374812 Vib (V=0) 9 0.141941D+01 0.152108 0.350242 Vib (V=0) 10 0.125230D+01 0.097709 0.224984 Vib (V=0) 11 0.121209D+01 0.083535 0.192348 Vib (V=0) 12 0.115386D+01 0.062152 0.143109 Vib (V=0) 13 0.110761D+01 0.044385 0.102201 Vib (V=0) 14 0.108765D+01 0.036490 0.084020 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.533003D+06 5.726730 13.186282 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000686 -0.000000393 -0.000000406 2 1 0.000000283 -0.000000790 0.000000897 3 1 0.000000395 -0.000000301 -0.000000277 4 1 -0.000000334 0.000000129 0.000000261 5 6 -0.000001493 -0.000000143 0.000002150 6 1 -0.000000962 0.000001231 0.000001343 7 6 0.000003917 -0.000008873 -0.000006348 8 1 0.000002414 0.000004098 0.000000913 9 6 0.000001128 0.000000013 -0.000001578 10 1 -0.000000177 0.000000008 0.000000368 11 1 0.000000740 0.000001480 0.000000520 12 6 -0.000000096 -0.000000120 -0.000000171 13 1 -0.000000427 0.000000498 0.000000109 14 1 -0.000000706 0.000000614 -0.000000479 15 1 -0.000000700 0.000000176 0.000000031 16 8 0.000000658 -0.000004402 0.000004328 17 8 -0.000000172 0.000000805 -0.000005486 18 1 0.000003321 -0.000003683 0.000000194 19 8 -0.000019675 0.000009088 -0.000005965 20 8 0.000011200 0.000000566 0.000009598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019675 RMS 0.000004078 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017260 RMS 0.000002183 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 --- -0.09620 0.00191 0.00250 0.00296 0.00408 Eigenvalues --- 0.00465 0.00900 0.01508 0.02993 0.03367 Eigenvalues --- 0.03681 0.03864 0.03911 0.04397 0.04500 Eigenvalues --- 0.04545 0.04610 0.05612 0.06532 0.06844 Eigenvalues --- 0.07080 0.10112 0.10754 0.12126 0.12479 Eigenvalues --- 0.12688 0.13318 0.14250 0.14690 0.15501 Eigenvalues --- 0.16109 0.17747 0.19080 0.20598 0.22861 Eigenvalues --- 0.24988 0.26880 0.27621 0.28428 0.29570 Eigenvalues --- 0.31077 0.32311 0.33889 0.34086 0.34168 Eigenvalues --- 0.34279 0.34450 0.34636 0.34825 0.34946 Eigenvalues --- 0.35141 0.35427 0.47545 0.52550 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 -0.76253 0.54979 0.17450 -0.09836 0.08371 D25 A33 D27 D26 R10 1 0.07514 0.07070 0.07063 0.06690 -0.05574 Angle between quadratic step and forces= 71.30 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026857 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R2 2.05724 0.00000 0.00000 0.00000 0.00000 2.05724 R3 2.05552 0.00000 0.00000 0.00000 0.00000 2.05552 R4 2.86431 0.00000 0.00000 0.00000 0.00000 2.86431 R5 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R6 2.92059 0.00000 0.00000 -0.00001 -0.00001 2.92059 R7 2.68765 0.00000 0.00000 0.00000 0.00000 2.68765 R8 2.47336 0.00000 0.00000 0.00003 0.00003 2.47339 R9 2.84993 0.00000 0.00000 -0.00001 -0.00001 2.84992 R10 2.59955 0.00001 0.00000 0.00005 0.00005 2.59959 R11 2.42125 0.00000 0.00000 -0.00001 -0.00001 2.42124 R12 2.05967 0.00000 0.00000 0.00000 0.00000 2.05967 R13 2.05642 0.00000 0.00000 0.00000 0.00000 2.05642 R14 2.89001 0.00000 0.00000 0.00000 0.00000 2.89001 R15 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R16 2.05814 0.00000 0.00000 0.00000 0.00000 2.05814 R17 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R18 2.64237 0.00001 0.00000 0.00002 0.00002 2.64238 R19 1.82009 0.00000 0.00000 0.00000 0.00000 1.82009 R20 2.68963 -0.00002 0.00000 -0.00008 -0.00008 2.68955 A1 1.89826 0.00000 0.00000 0.00000 0.00000 1.89826 A2 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A3 1.93102 0.00000 0.00000 -0.00001 -0.00001 1.93101 A4 1.89889 0.00000 0.00000 0.00000 0.00000 1.89889 A5 1.89966 0.00000 0.00000 -0.00001 -0.00001 1.89965 A6 1.93625 0.00000 0.00000 0.00002 0.00002 1.93627 A7 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A8 2.00272 0.00000 0.00000 -0.00001 -0.00001 2.00271 A9 1.97381 0.00000 0.00000 0.00000 0.00000 1.97381 A10 1.94533 0.00000 0.00000 0.00001 0.00001 1.94535 A11 1.83381 0.00000 0.00000 0.00001 0.00001 1.83383 A12 1.76399 0.00000 0.00000 -0.00002 -0.00002 1.76397 A13 1.54047 0.00000 0.00000 -0.00003 -0.00003 1.54044 A14 2.03862 0.00000 0.00000 0.00001 0.00001 2.03863 A15 1.91567 0.00000 0.00000 -0.00001 -0.00001 1.91566 A16 1.88215 0.00000 0.00000 0.00000 0.00000 1.88215 A17 1.97836 0.00000 0.00000 0.00003 0.00003 1.97840 A18 2.04655 0.00000 0.00000 -0.00001 -0.00001 2.04655 A19 2.31091 0.00000 0.00000 0.00000 0.00000 2.31091 A20 1.86027 0.00000 0.00000 0.00001 0.00001 1.86028 A21 1.90667 0.00000 0.00000 -0.00001 -0.00001 1.90666 A22 1.97162 0.00000 0.00000 0.00000 0.00000 1.97162 A23 1.87255 0.00000 0.00000 0.00001 0.00001 1.87256 A24 1.93199 0.00000 0.00000 0.00000 0.00000 1.93199 A25 1.91740 0.00000 0.00000 -0.00001 -0.00001 1.91739 A26 1.93834 0.00000 0.00000 0.00000 0.00000 1.93834 A27 1.91956 0.00000 0.00000 0.00000 0.00000 1.91956 A28 1.94805 0.00000 0.00000 0.00000 0.00000 1.94805 A29 1.88837 0.00000 0.00000 0.00000 0.00000 1.88837 A30 1.88815 0.00000 0.00000 0.00000 0.00000 1.88815 A31 1.87931 0.00000 0.00000 0.00000 0.00000 1.87931 A32 1.82270 0.00000 0.00000 -0.00001 -0.00001 1.82270 A33 1.62303 0.00000 0.00000 0.00001 0.00001 1.62304 A34 1.93033 0.00000 0.00000 0.00006 0.00006 1.93039 A35 1.75635 -0.00001 0.00000 0.00007 0.00007 1.75642 D1 -1.06797 0.00000 0.00000 0.00024 0.00024 -1.06773 D2 1.15190 0.00000 0.00000 0.00024 0.00024 1.15214 D3 -3.12005 0.00000 0.00000 0.00022 0.00022 -3.11983 D4 1.01687 0.00000 0.00000 0.00023 0.00023 1.01710 D5 -3.04645 0.00000 0.00000 0.00024 0.00024 -3.04621 D6 -1.03521 0.00000 0.00000 0.00021 0.00021 -1.03500 D7 3.10566 0.00000 0.00000 0.00023 0.00023 3.10590 D8 -0.95766 0.00000 0.00000 0.00024 0.00024 -0.95742 D9 1.05358 0.00000 0.00000 0.00022 0.00022 1.05380 D10 1.54240 0.00000 0.00000 -0.00014 -0.00014 1.54225 D11 -2.83574 0.00000 0.00000 -0.00016 -0.00016 -2.83590 D12 -0.45137 0.00000 0.00000 -0.00017 -0.00017 -0.45154 D13 -2.52798 0.00000 0.00000 -0.00015 -0.00015 -2.52813 D14 -0.62294 0.00000 0.00000 -0.00016 -0.00016 -0.62310 D15 1.76143 0.00000 0.00000 -0.00017 -0.00017 1.76126 D16 -0.58725 0.00000 0.00000 -0.00013 -0.00013 -0.58738 D17 1.31780 0.00000 0.00000 -0.00015 -0.00015 1.31765 D18 -2.58102 0.00000 0.00000 -0.00015 -0.00015 -2.58117 D19 -1.32631 0.00000 0.00000 0.00007 0.00007 -1.32623 D20 2.84838 0.00000 0.00000 0.00007 0.00007 2.84844 D21 0.82340 0.00000 0.00000 0.00005 0.00005 0.82345 D22 0.24990 0.00000 0.00000 0.00025 0.00025 0.25015 D23 -1.80360 0.00000 0.00000 0.00024 0.00024 -1.80335 D24 2.18395 0.00000 0.00000 0.00023 0.00023 2.18418 D25 -0.79753 0.00000 0.00000 -0.00001 -0.00001 -0.79753 D26 -2.81551 0.00000 0.00000 -0.00002 -0.00002 -2.81553 D27 1.32796 0.00000 0.00000 0.00000 0.00000 1.32796 D28 0.90052 0.00000 0.00000 -0.00004 -0.00004 0.90048 D29 -1.11746 0.00000 0.00000 -0.00006 -0.00006 -1.11752 D30 3.02601 0.00000 0.00000 -0.00004 -0.00004 3.02597 D31 -3.12486 0.00000 0.00000 0.00000 0.00000 -3.12486 D32 1.14035 0.00000 0.00000 -0.00002 -0.00002 1.14033 D33 -0.99936 0.00000 0.00000 0.00000 0.00000 -0.99936 D34 -3.10221 0.00000 0.00000 -0.00002 -0.00002 -3.10224 D35 1.48988 0.00000 0.00000 0.00001 0.00001 1.48989 D36 -0.72169 0.00000 0.00000 -0.00001 -0.00001 -0.72170 D37 0.22278 0.00000 0.00000 -0.00023 -0.00023 0.22255 D38 1.08372 0.00000 0.00000 -0.00005 -0.00005 1.08368 D39 -3.10961 0.00000 0.00000 -0.00005 -0.00005 -3.10966 D40 -1.02487 0.00000 0.00000 -0.00005 -0.00005 -1.02492 D41 -3.11487 0.00000 0.00000 -0.00003 -0.00003 -3.11491 D42 -1.02502 0.00000 0.00000 -0.00004 -0.00004 -1.02506 D43 1.05972 0.00000 0.00000 -0.00004 -0.00004 1.05968 D44 -1.04999 0.00000 0.00000 -0.00003 -0.00003 -1.05002 D45 1.03986 0.00000 0.00000 -0.00003 -0.00003 1.03983 D46 3.12460 0.00000 0.00000 -0.00003 -0.00003 3.12457 D47 -0.62108 0.00000 0.00000 0.00006 0.00006 -0.62101 D48 -1.98937 0.00001 0.00000 0.00176 0.00176 -1.98760 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001502 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-7.176164D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0877 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5157 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0922 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5455 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4222 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3088 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5081 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3756 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2813 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0882 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5293 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0888 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0904 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3983 -DE/DX = 0.0 ! ! R19 R(18,20) 0.9631 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4233 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7624 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8122 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.6394 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7985 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.8423 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.9388 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.6687 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.7474 -DE/DX = 0.0 ! ! A9 A(1,5,16) 113.0908 -DE/DX = 0.0 ! ! A10 A(6,5,7) 111.4594 -DE/DX = 0.0 ! ! A11 A(6,5,16) 105.0698 -DE/DX = 0.0 ! ! A12 A(7,5,16) 101.069 -DE/DX = 0.0 ! ! A13 A(5,7,8) 88.2627 -DE/DX = 0.0 ! ! A14 A(5,7,9) 116.8041 -DE/DX = 0.0 ! ! A15 A(5,7,19) 109.7598 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.8393 -DE/DX = 0.0 ! ! A17 A(8,7,19) 113.3519 -DE/DX = 0.0 ! ! A18 A(9,7,19) 117.2589 -DE/DX = 0.0 ! ! A19 A(7,8,17) 132.4055 -DE/DX = 0.0 ! ! A20 A(7,9,10) 106.5856 -DE/DX = 0.0 ! ! A21 A(7,9,11) 109.2442 -DE/DX = 0.0 ! ! A22 A(7,9,12) 112.9655 -DE/DX = 0.0 ! ! A23 A(10,9,11) 107.2892 -DE/DX = 0.0 ! ! A24 A(10,9,12) 110.6948 -DE/DX = 0.0 ! ! A25 A(11,9,12) 109.8589 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.0586 -DE/DX = 0.0 ! ! A27 A(9,12,14) 109.9829 -DE/DX = 0.0 ! ! A28 A(9,12,15) 111.6151 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.1957 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.1831 -DE/DX = 0.0 ! ! A31 A(14,12,15) 107.6764 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.4332 -DE/DX = 0.0 ! ! A33 A(8,17,16) 92.9929 -DE/DX = 0.0 ! ! A34 A(7,19,20) 110.5996 -DE/DX = 0.0 ! ! A35 A(18,20,19) 100.6314 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -61.1899 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 65.9987 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) -178.7656 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 58.2625 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -174.5488 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -59.3131 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 177.9414 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -54.87 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) 60.3657 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 88.3729 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -162.476 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -25.8618 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -144.8427 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -35.6917 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 100.9225 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -33.6469 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 75.5042 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -147.8816 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -75.9917 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 163.2001 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 47.1773 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) 14.3184 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) -103.3385 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) 125.1311 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) -45.695 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) -161.3167 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) 76.0868 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 51.596 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) -64.0256 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) 173.3778 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) -179.041 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) 65.3373 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) -57.2593 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) -177.7438 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) 85.3637 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) -41.3497 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) 12.7641 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 62.0928 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) -178.1675 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -58.7208 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -178.4689 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -58.7293 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 60.7175 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -60.1602 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 59.5795 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 179.0263 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) -35.5851 -DE/DX = 0.0 ! ! 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LEN SHAPIRO, NDSU Job cpu time: 2 days 18 hours 39 minutes 55.7 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 26 01:20:21 2017.