Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343988/Gau-13457.inp" -scrdir="/scratch/7343988/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 13462. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Aug-2017 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=23-hp-ss-16ooh-avtz-14-ts059.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 -1.35608 1.60686 -0.9556 1 -1.22586 2.25391 -0.0832 1 -0.64035 1.90152 -1.73007 1 -2.36714 1.75849 -1.34873 6 -1.16756 0.14144 -0.59718 1 -1.32402 -0.50081 -1.47512 6 0.17773 -0.30349 0.04897 1 -0.50977 -1.26964 0.66664 6 0.854 0.53812 1.11405 1 1.4482 -0.12393 1.75364 1 0.05467 0.94611 1.74372 6 1.76212 1.66419 0.58091 1 1.21106 2.38319 -0.03283 1 2.19976 2.20981 1.42486 1 2.58055 1.25731 -0.0201 8 -2.12461 -0.19519 0.41421 8 -1.74317 -1.51152 0.82656 1 2.26365 -2.16941 -0.85607 8 0.96785 -0.81348 -0.96647 8 2.23594 -1.29598 -0.42301 Add virtual bond connecting atoms C7 and H8 Dist= 2.53D+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) 1.0939 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0949 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0953 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5203 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.099 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5573 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4325 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.337 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5166 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.384 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.267 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0957 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0963 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5417 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0942 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0961 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0939 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4312 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.9753 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4616 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.0917 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3137 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.5519 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.1952 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.1868 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4211 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.9344 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 118.706 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 108.0652 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.7073 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 109.3637 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 102.5358 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 87.36 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 121.2007 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 107.099 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.8098 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 111.4833 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 117.7217 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 134.1721 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 108.4494 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 106.5445 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 115.1583 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.5589 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 108.891 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 110.8713 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 112.164 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 109.42 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 111.0397 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 107.8092 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 108.2423 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.0264 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 103.9747 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 92.7226 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 110.1301 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 98.9276 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 178.6524 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -57.2625 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 58.7724 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -60.0223 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 64.0628 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -179.9023 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 58.8195 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -177.0954 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -61.0605 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 150.6602 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 41.3894 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -97.6618 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -83.2048 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 167.5244 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 28.4732 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 31.7164 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -77.5544 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 143.3944 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -171.5763 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 67.5603 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -45.4132 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) -11.5777 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) 110.4196 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) -118.9251 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) 152.4483 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) 38.085 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) -85.291 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 54.516 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) -59.8474 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) 176.7766 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) -72.5948 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) 173.0418 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) 49.6658 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) -178.0447 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) -84.0719 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) 41.2476 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) -14.4466 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 60.3872 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 179.9771 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -60.8681 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -177.5897 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -57.9998 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 61.1551 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -60.6625 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 58.9274 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 178.0823 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) 34.8158 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) 131.8302 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 -1.356083 1.606858 -0.955604 2 1 0 -1.225863 2.253908 -0.083202 3 1 0 -0.640348 1.901521 -1.730069 4 1 0 -2.367135 1.758492 -1.348734 5 6 0 -1.167555 0.141442 -0.597179 6 1 0 -1.324021 -0.500805 -1.475123 7 6 0 0.177728 -0.303491 0.048968 8 1 0 -0.509771 -1.269638 0.666638 9 6 0 0.854001 0.538123 1.114050 10 1 0 1.448195 -0.123930 1.753640 11 1 0 0.054671 0.946108 1.743722 12 6 0 1.762118 1.664193 0.580910 13 1 0 1.211062 2.383194 -0.032830 14 1 0 2.199755 2.209808 1.424861 15 1 0 2.580545 1.257313 -0.020095 16 8 0 -2.124611 -0.195194 0.414210 17 8 0 -1.743173 -1.511515 0.826562 18 1 0 2.263650 -2.169405 -0.856074 19 8 0 0.967846 -0.813477 -0.966466 20 8 0 2.235940 -1.295978 -0.423006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093945 0.000000 3 H 1.094942 1.783024 0.000000 4 H 1.095340 1.774686 1.774167 0.000000 5 C 1.520347 2.174876 2.158533 2.149111 0.000000 6 H 2.170984 3.087964 2.510692 2.491683 1.098976 7 C 2.647862 2.920244 2.948949 3.561134 1.557324 8 H 3.409126 3.672931 3.977123 4.084250 2.005258 9 C 3.210940 2.950113 3.490121 4.234421 2.678124 10 H 4.266100 4.022274 4.538799 5.265452 3.526885 11 H 3.116597 2.586070 3.669208 4.011034 2.760641 12 C 3.476685 3.117184 3.341974 4.558854 3.505659 13 H 2.836273 2.440872 2.557410 3.863334 3.316890 14 H 4.321359 3.743135 4.256150 5.362182 4.439095 15 H 4.061330 3.935216 3.703129 5.147426 3.953030 16 O 2.390485 2.655799 3.346219 2.642665 1.432546 17 O 3.612507 3.908157 4.404702 3.976706 2.256245 18 H 5.231877 5.686803 5.076368 6.092229 4.144901 19 O 3.355411 3.873160 3.246628 4.228859 2.368160 20 O 4.648951 4.970034 4.495047 5.601344 3.698688 6 7 8 9 10 6 H 0.000000 7 C 2.148729 0.000000 8 H 2.416867 1.337016 0.000000 9 C 3.539346 1.516595 2.308257 0.000000 10 H 4.272251 2.133597 2.515522 1.095653 0.000000 11 H 3.788840 2.109225 2.527496 1.096297 1.756983 12 C 4.294036 2.581673 3.711629 1.541736 2.161302 13 H 4.101744 2.879713 4.098012 2.201616 3.087617 14 H 5.307949 3.506900 4.474704 2.168453 2.473716 15 H 4.522579 2.866079 4.050572 2.187344 2.517178 16 O 2.074590 2.333644 1.955980 3.146372 3.816293 17 O 2.548524 2.398715 1.267028 3.320991 3.601346 18 H 4.004851 2.941395 3.289392 3.633071 3.414607 19 O 2.368364 1.384008 2.249103 2.483612 2.846961 20 O 3.796389 2.333244 2.954141 2.763372 2.594615 11 12 13 14 15 11 H 0.000000 12 C 2.187042 0.000000 13 H 2.560975 1.094213 0.000000 14 H 2.509979 1.096118 1.769870 0.000000 15 H 3.096440 1.093883 1.772922 1.772046 0.000000 16 O 2.796327 4.311818 4.239651 5.050306 4.943368 17 O 3.180147 4.736299 4.963347 5.454621 5.203631 18 H 4.620059 4.124673 4.744663 4.938041 3.541423 19 O 3.357849 3.027225 3.339092 4.046764 2.790087 20 O 3.805206 3.161482 3.839130 3.963137 2.607755 16 17 18 19 20 16 O 0.000000 17 O 1.431164 0.000000 18 H 4.976742 4.395306 0.000000 19 O 3.442649 3.324429 1.878786 0.000000 20 O 4.574610 4.176268 0.975290 1.461581 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 -1.356083 1.606858 -0.955604 2 1 0 -1.225863 2.253908 -0.083202 3 1 0 -0.640348 1.901521 -1.730069 4 1 0 -2.367135 1.758492 -1.348734 5 6 0 -1.167555 0.141442 -0.597179 6 1 0 -1.324021 -0.500805 -1.475123 7 6 0 0.177728 -0.303491 0.048968 8 1 0 -0.509771 -1.269638 0.666638 9 6 0 0.854001 0.538123 1.114050 10 1 0 1.448195 -0.123930 1.753640 11 1 0 0.054671 0.946108 1.743722 12 6 0 1.762118 1.664193 0.580910 13 1 0 1.211062 2.383194 -0.032830 14 1 0 2.199755 2.209808 1.424861 15 1 0 2.580545 1.257313 -0.020095 16 8 0 -2.124611 -0.195194 0.414210 17 8 0 -1.743173 -1.511515 0.826562 18 1 0 2.263650 -2.169405 -0.856074 19 8 0 0.967846 -0.813477 -0.966466 20 8 0 2.235940 -1.295978 -0.423006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9702262 1.2250030 0.9996570 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 508.4334616096 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 = 508.4210351185 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.39D-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) = -497.809238185 A.U. after 20 cycles NFock= 20 Conv=0.76D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7603 S= 0.5051 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7603, 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 0.75900950D+02 **** Warning!!: The largest beta MO coefficient is 0.74470154D+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= 1.89D-01 9.04D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.34D-02 2.28D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 7.50D-04 5.31D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.58D-05 4.95D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.41D-07 5.16D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.44D-09 4.56D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.84D-11 4.22D-07. 50 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 3.98D-13 3.93D-08. 17 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.53D-14 6.55D-09. 14 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.79D-14 7.06D-09. 10 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.28D-14 4.82D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.10D-15 2.23D-09. 2 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.20D-15 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 495 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 -- -19.36205 -19.34225 -19.31074 -19.30039 -10.37973 Alpha occ. eigenvalues -- -10.36406 -10.30646 -10.29576 -10.28870 -1.26260 Alpha occ. eigenvalues -- -1.22119 -1.06464 -0.98007 -0.89917 -0.85268 Alpha occ. eigenvalues -- -0.79978 -0.73786 -0.67022 -0.64390 -0.63161 Alpha occ. eigenvalues -- -0.60829 -0.57396 -0.55176 -0.53828 -0.52712 Alpha occ. eigenvalues -- -0.50891 -0.49408 -0.48504 -0.47964 -0.46334 Alpha occ. eigenvalues -- -0.45540 -0.43985 -0.43206 -0.42173 -0.39970 Alpha occ. eigenvalues -- -0.33536 -0.30924 Alpha virt. eigenvalues -- 0.02381 0.03295 0.03593 0.04437 0.04821 Alpha virt. eigenvalues -- 0.05338 0.05686 0.06347 0.06517 0.06734 Alpha virt. eigenvalues -- 0.07789 0.08734 0.09898 0.10791 0.11326 Alpha virt. eigenvalues -- 0.11393 0.11775 0.11924 0.12334 0.13058 Alpha virt. eigenvalues -- 0.13335 0.13617 0.13832 0.14343 0.14775 Alpha virt. eigenvalues -- 0.15328 0.15743 0.16260 0.16539 0.17154 Alpha virt. eigenvalues -- 0.18046 0.18813 0.19486 0.19919 0.20150 Alpha virt. eigenvalues -- 0.21137 0.21493 0.22062 0.22714 0.22977 Alpha virt. eigenvalues -- 0.23503 0.23836 0.25057 0.25116 0.25826 Alpha virt. eigenvalues -- 0.26098 0.26367 0.26758 0.27198 0.28255 Alpha virt. eigenvalues -- 0.28351 0.28656 0.29003 0.30012 0.31034 Alpha virt. eigenvalues -- 0.31206 0.31476 0.31979 0.32186 0.32834 Alpha virt. eigenvalues -- 0.33652 0.34283 0.34981 0.35293 0.35434 Alpha virt. eigenvalues -- 0.35802 0.36378 0.36923 0.37328 0.38038 Alpha virt. eigenvalues -- 0.38449 0.39308 0.39372 0.39805 0.40276 Alpha virt. eigenvalues -- 0.40489 0.41040 0.41524 0.41863 0.42245 Alpha virt. eigenvalues -- 0.42631 0.43329 0.44492 0.44804 0.44993 Alpha virt. eigenvalues -- 0.45294 0.46068 0.46588 0.47010 0.47765 Alpha virt. eigenvalues -- 0.48078 0.48687 0.48877 0.49579 0.49723 Alpha virt. eigenvalues -- 0.51285 0.51486 0.52253 0.52933 0.53198 Alpha virt. eigenvalues -- 0.53793 0.54075 0.54783 0.55507 0.56304 Alpha virt. eigenvalues -- 0.56932 0.57548 0.57730 0.58403 0.58588 Alpha virt. eigenvalues -- 0.59075 0.59824 0.60422 0.61745 0.62548 Alpha virt. eigenvalues -- 0.62729 0.62888 0.63963 0.64039 0.65068 Alpha virt. eigenvalues -- 0.66038 0.67294 0.67823 0.68015 0.69048 Alpha virt. eigenvalues -- 0.69954 0.71760 0.72168 0.72578 0.73153 Alpha virt. eigenvalues -- 0.73611 0.74390 0.75585 0.76297 0.76630 Alpha virt. eigenvalues -- 0.77024 0.77783 0.78228 0.79077 0.79699 Alpha virt. eigenvalues -- 0.80032 0.80330 0.81626 0.81757 0.82677 Alpha virt. eigenvalues -- 0.83464 0.84130 0.84802 0.85103 0.86169 Alpha virt. eigenvalues -- 0.86788 0.87781 0.87884 0.88382 0.88959 Alpha virt. eigenvalues -- 0.89515 0.89799 0.90757 0.91416 0.92252 Alpha virt. eigenvalues -- 0.93129 0.93625 0.94051 0.94774 0.95353 Alpha virt. eigenvalues -- 0.96169 0.96427 0.97376 0.98176 0.98787 Alpha virt. eigenvalues -- 0.99930 1.00500 1.01186 1.01306 1.02307 Alpha virt. eigenvalues -- 1.03203 1.03661 1.04372 1.04739 1.05435 Alpha virt. eigenvalues -- 1.06293 1.06648 1.07382 1.08447 1.08941 Alpha virt. eigenvalues -- 1.09498 1.10222 1.10436 1.10623 1.10968 Alpha virt. eigenvalues -- 1.12250 1.13144 1.14513 1.14756 1.15162 Alpha virt. eigenvalues -- 1.15911 1.16346 1.16886 1.17622 1.18263 Alpha virt. eigenvalues -- 1.19401 1.19645 1.21267 1.21921 1.22446 Alpha virt. eigenvalues -- 1.23860 1.24336 1.24905 1.26045 1.26679 Alpha virt. eigenvalues -- 1.27230 1.27960 1.29523 1.29937 1.30988 Alpha virt. eigenvalues -- 1.31656 1.32167 1.32410 1.34151 1.35209 Alpha virt. eigenvalues -- 1.35762 1.36349 1.37140 1.38125 1.38994 Alpha virt. eigenvalues -- 1.40299 1.40859 1.41764 1.42090 1.43191 Alpha virt. eigenvalues -- 1.43658 1.44025 1.45253 1.46721 1.47965 Alpha virt. eigenvalues -- 1.48027 1.48331 1.48921 1.49923 1.51003 Alpha virt. eigenvalues -- 1.51490 1.52079 1.53750 1.53899 1.54727 Alpha virt. eigenvalues -- 1.54984 1.55753 1.56732 1.57692 1.57907 Alpha virt. eigenvalues -- 1.58548 1.58816 1.60207 1.61550 1.62066 Alpha virt. eigenvalues -- 1.63013 1.63220 1.63640 1.64787 1.64890 Alpha virt. eigenvalues -- 1.65663 1.65991 1.66942 1.67973 1.68223 Alpha virt. eigenvalues -- 1.69784 1.70702 1.71186 1.72014 1.72366 Alpha virt. eigenvalues -- 1.73840 1.74170 1.74901 1.75624 1.76407 Alpha virt. eigenvalues -- 1.77046 1.78124 1.79585 1.80113 1.81445 Alpha virt. eigenvalues -- 1.82329 1.83214 1.83903 1.84624 1.85590 Alpha virt. eigenvalues -- 1.85767 1.87038 1.88203 1.88568 1.89672 Alpha virt. eigenvalues -- 1.90821 1.91324 1.92974 1.93555 1.94919 Alpha virt. eigenvalues -- 1.96261 1.97574 1.98706 2.00423 2.00501 Alpha virt. eigenvalues -- 2.01042 2.02281 2.02935 2.05145 2.06130 Alpha virt. eigenvalues -- 2.07288 2.07772 2.08586 2.10241 2.10845 Alpha virt. eigenvalues -- 2.13070 2.13727 2.14843 2.15783 2.16980 Alpha virt. eigenvalues -- 2.17579 2.19137 2.19832 2.20873 2.21331 Alpha virt. eigenvalues -- 2.22656 2.23743 2.25218 2.25771 2.27316 Alpha virt. eigenvalues -- 2.27796 2.29344 2.29521 2.30113 2.30912 Alpha virt. eigenvalues -- 2.32945 2.34412 2.34928 2.35906 2.37191 Alpha virt. eigenvalues -- 2.38580 2.39172 2.39937 2.42406 2.43106 Alpha virt. eigenvalues -- 2.43886 2.46440 2.46622 2.48920 2.50021 Alpha virt. eigenvalues -- 2.51820 2.53428 2.54505 2.57227 2.57704 Alpha virt. eigenvalues -- 2.58074 2.62535 2.64609 2.65815 2.67228 Alpha virt. eigenvalues -- 2.68130 2.70261 2.70953 2.72885 2.74464 Alpha virt. eigenvalues -- 2.77421 2.78897 2.81470 2.82901 2.83434 Alpha virt. eigenvalues -- 2.85986 2.87407 2.88881 2.89450 2.91520 Alpha virt. eigenvalues -- 2.93840 2.95243 2.97430 2.99646 3.00879 Alpha virt. eigenvalues -- 3.03282 3.04607 3.08265 3.11122 3.12395 Alpha virt. eigenvalues -- 3.14137 3.16288 3.17220 3.18535 3.19210 Alpha virt. eigenvalues -- 3.22198 3.22998 3.24215 3.26542 3.28245 Alpha virt. eigenvalues -- 3.29760 3.30712 3.33230 3.34355 3.35149 Alpha virt. eigenvalues -- 3.37166 3.37348 3.39251 3.40166 3.41433 Alpha virt. eigenvalues -- 3.43774 3.44384 3.46155 3.48041 3.48385 Alpha virt. eigenvalues -- 3.49444 3.50526 3.52919 3.54845 3.55935 Alpha virt. eigenvalues -- 3.56806 3.57484 3.59504 3.59939 3.60995 Alpha virt. eigenvalues -- 3.62330 3.63491 3.64766 3.66761 3.67919 Alpha virt. eigenvalues -- 3.68088 3.69891 3.71372 3.72266 3.72765 Alpha virt. eigenvalues -- 3.75511 3.76807 3.78070 3.80255 3.81121 Alpha virt. eigenvalues -- 3.81795 3.82582 3.83465 3.84175 3.86214 Alpha virt. eigenvalues -- 3.87258 3.89383 3.90051 3.91842 3.92459 Alpha virt. eigenvalues -- 3.93415 3.94018 3.94673 3.97172 3.99468 Alpha virt. eigenvalues -- 4.00259 4.00805 4.02180 4.03708 4.05568 Alpha virt. eigenvalues -- 4.06292 4.07569 4.09233 4.10156 4.10625 Alpha virt. eigenvalues -- 4.11535 4.13888 4.15411 4.17500 4.18630 Alpha virt. eigenvalues -- 4.20743 4.21622 4.24552 4.25209 4.27057 Alpha virt. eigenvalues -- 4.28190 4.30386 4.30687 4.31788 4.33326 Alpha virt. eigenvalues -- 4.34349 4.36400 4.36954 4.38163 4.40602 Alpha virt. eigenvalues -- 4.42291 4.43056 4.44022 4.46801 4.47151 Alpha virt. eigenvalues -- 4.49332 4.50251 4.52705 4.54051 4.54935 Alpha virt. eigenvalues -- 4.56528 4.58565 4.59747 4.62250 4.63311 Alpha virt. eigenvalues -- 4.64417 4.65772 4.66454 4.67189 4.70062 Alpha virt. eigenvalues -- 4.71090 4.72202 4.74113 4.76143 4.77307 Alpha virt. eigenvalues -- 4.80011 4.81111 4.82204 4.83632 4.84395 Alpha virt. eigenvalues -- 4.86837 4.87779 4.90103 4.93495 4.96248 Alpha virt. eigenvalues -- 4.97263 4.97629 4.98860 4.99420 5.01257 Alpha virt. eigenvalues -- 5.03471 5.04616 5.04964 5.06558 5.09559 Alpha virt. eigenvalues -- 5.11421 5.13272 5.13408 5.16990 5.17782 Alpha virt. eigenvalues -- 5.19043 5.20546 5.21182 5.23641 5.25002 Alpha virt. eigenvalues -- 5.25742 5.27696 5.28954 5.32512 5.35066 Alpha virt. eigenvalues -- 5.37304 5.40495 5.41853 5.42419 5.44377 Alpha virt. eigenvalues -- 5.45838 5.48532 5.49728 5.51427 5.56048 Alpha virt. eigenvalues -- 5.60546 5.61085 5.62837 5.64430 5.69581 Alpha virt. eigenvalues -- 5.71659 5.79855 5.83748 5.86638 5.89542 Alpha virt. eigenvalues -- 5.91426 5.91669 5.93332 5.97582 5.98710 Alpha virt. eigenvalues -- 6.00803 6.03479 6.06162 6.09469 6.13720 Alpha virt. eigenvalues -- 6.15533 6.17780 6.25966 6.27773 6.30755 Alpha virt. eigenvalues -- 6.33013 6.39324 6.42550 6.48585 6.50209 Alpha virt. eigenvalues -- 6.51508 6.53746 6.55662 6.58968 6.60660 Alpha virt. eigenvalues -- 6.62342 6.63986 6.64575 6.67103 6.70349 Alpha virt. eigenvalues -- 6.72304 6.73016 6.76598 6.78354 6.82262 Alpha virt. eigenvalues -- 6.84646 6.87836 6.90465 6.91555 6.93152 Alpha virt. eigenvalues -- 6.95446 6.98258 6.98950 7.00451 7.05207 Alpha virt. eigenvalues -- 7.07087 7.09211 7.12143 7.16160 7.16420 Alpha virt. eigenvalues -- 7.20952 7.28146 7.31486 7.33015 7.40898 Alpha virt. eigenvalues -- 7.45800 7.53198 7.54279 7.61314 7.69192 Alpha virt. eigenvalues -- 7.83337 7.88176 7.94664 8.11740 8.29447 Alpha virt. eigenvalues -- 8.39646 13.94172 14.73331 14.90477 15.52817 Alpha virt. eigenvalues -- 16.80968 17.28921 17.68310 18.57077 18.99998 Beta occ. eigenvalues -- -19.35868 -19.34201 -19.31020 -19.28936 -10.37298 Beta occ. eigenvalues -- -10.36416 -10.30636 -10.29564 -10.28813 -1.25711 Beta occ. eigenvalues -- -1.21012 -1.05911 -0.96168 -0.89248 -0.84820 Beta occ. eigenvalues -- -0.78992 -0.73540 -0.66395 -0.63815 -0.61987 Beta occ. eigenvalues -- -0.59381 -0.56541 -0.54532 -0.53305 -0.52419 Beta occ. eigenvalues -- -0.50319 -0.48905 -0.47791 -0.47139 -0.45724 Beta occ. eigenvalues -- -0.44503 -0.43577 -0.41886 -0.41248 -0.38130 Beta occ. eigenvalues -- -0.32125 Beta virt. eigenvalues -- -0.05032 0.02464 0.03375 0.03644 0.04482 Beta virt. eigenvalues -- 0.04951 0.05401 0.05750 0.06452 0.06648 Beta virt. eigenvalues -- 0.06828 0.07841 0.08806 0.10078 0.10970 Beta virt. eigenvalues -- 0.11388 0.11462 0.11856 0.11987 0.12409 Beta virt. eigenvalues -- 0.13232 0.13463 0.13762 0.14047 0.14403 Beta virt. eigenvalues -- 0.14841 0.15394 0.15800 0.16298 0.16603 Beta virt. eigenvalues -- 0.17253 0.18131 0.18898 0.19575 0.20053 Beta virt. eigenvalues -- 0.20506 0.21413 0.21599 0.22230 0.23049 Beta virt. eigenvalues -- 0.23210 0.23623 0.23911 0.25226 0.25435 Beta virt. eigenvalues -- 0.26069 0.26233 0.26714 0.26931 0.27352 Beta virt. eigenvalues -- 0.28343 0.28419 0.28725 0.29125 0.30221 Beta virt. eigenvalues -- 0.31139 0.31317 0.31653 0.32151 0.32508 Beta virt. eigenvalues -- 0.32959 0.33881 0.34406 0.35148 0.35477 Beta virt. eigenvalues -- 0.35652 0.35897 0.36580 0.37120 0.37499 Beta virt. eigenvalues -- 0.38271 0.38588 0.39387 0.39510 0.39983 Beta virt. eigenvalues -- 0.40434 0.40549 0.41123 0.41656 0.41964 Beta virt. eigenvalues -- 0.42385 0.42763 0.43413 0.44538 0.44943 Beta virt. eigenvalues -- 0.45229 0.45396 0.46155 0.46747 0.47198 Beta virt. eigenvalues -- 0.48016 0.48214 0.48784 0.48910 0.49693 Beta virt. eigenvalues -- 0.49844 0.51326 0.51572 0.52361 0.53013 Beta virt. eigenvalues -- 0.53378 0.53972 0.54135 0.54959 0.55621 Beta virt. eigenvalues -- 0.56413 0.57004 0.57667 0.57860 0.58503 Beta virt. eigenvalues -- 0.58690 0.59170 0.59879 0.60623 0.61783 Beta virt. eigenvalues -- 0.62594 0.62867 0.62953 0.64037 0.64172 Beta virt. eigenvalues -- 0.65165 0.66130 0.67406 0.67955 0.68098 Beta virt. eigenvalues -- 0.69194 0.70035 0.71922 0.72238 0.72762 Beta virt. eigenvalues -- 0.73197 0.73655 0.74605 0.75682 0.76398 Beta virt. eigenvalues -- 0.76770 0.77233 0.77862 0.78297 0.79151 Beta virt. eigenvalues -- 0.79768 0.80129 0.80382 0.81681 0.81857 Beta virt. eigenvalues -- 0.82739 0.83527 0.84188 0.84944 0.85236 Beta virt. eigenvalues -- 0.86241 0.86888 0.87860 0.87953 0.88434 Beta virt. eigenvalues -- 0.89038 0.89675 0.89867 0.90975 0.91470 Beta virt. eigenvalues -- 0.92369 0.93207 0.93740 0.94119 0.94877 Beta virt. eigenvalues -- 0.95418 0.96219 0.96523 0.97481 0.98281 Beta virt. eigenvalues -- 0.98890 1.00067 1.00609 1.01298 1.01589 Beta virt. eigenvalues -- 1.02534 1.03284 1.03736 1.04461 1.04821 Beta virt. eigenvalues -- 1.05602 1.06349 1.06746 1.07433 1.08552 Beta virt. eigenvalues -- 1.09030 1.09653 1.10260 1.10519 1.10714 Beta virt. eigenvalues -- 1.11097 1.12332 1.13182 1.14576 1.14916 Beta virt. eigenvalues -- 1.15247 1.16018 1.16458 1.16988 1.17723 Beta virt. eigenvalues -- 1.18319 1.19496 1.19891 1.21306 1.22010 Beta virt. eigenvalues -- 1.22545 1.23913 1.24460 1.24974 1.26114 Beta virt. eigenvalues -- 1.26727 1.27302 1.28047 1.29589 1.30052 Beta virt. eigenvalues -- 1.31099 1.31727 1.32230 1.32496 1.34225 Beta virt. eigenvalues -- 1.35259 1.35858 1.36503 1.37217 1.38252 Beta virt. eigenvalues -- 1.39049 1.40401 1.40976 1.41844 1.42190 Beta virt. eigenvalues -- 1.43345 1.43801 1.44122 1.45372 1.46817 Beta virt. eigenvalues -- 1.48141 1.48201 1.48490 1.49079 1.50100 Beta virt. eigenvalues -- 1.51078 1.51573 1.52179 1.53857 1.53969 Beta virt. eigenvalues -- 1.54813 1.55120 1.55903 1.56813 1.57907 Beta virt. eigenvalues -- 1.58090 1.58639 1.58978 1.60282 1.61681 Beta virt. eigenvalues -- 1.62335 1.63100 1.63366 1.63748 1.64919 Beta virt. eigenvalues -- 1.64953 1.65744 1.66163 1.67075 1.68084 Beta virt. eigenvalues -- 1.68371 1.69881 1.70866 1.71323 1.72141 Beta virt. eigenvalues -- 1.72559 1.74082 1.74276 1.75003 1.75817 Beta virt. eigenvalues -- 1.76649 1.77167 1.78314 1.79798 1.80273 Beta virt. eigenvalues -- 1.81697 1.82414 1.83314 1.84022 1.84816 Beta virt. eigenvalues -- 1.85724 1.85887 1.87118 1.88405 1.88697 Beta virt. eigenvalues -- 1.89908 1.90982 1.91538 1.93325 1.93851 Beta virt. eigenvalues -- 1.95080 1.96635 1.97752 1.98906 2.00528 Beta virt. eigenvalues -- 2.00604 2.01250 2.02342 2.03079 2.05324 Beta virt. eigenvalues -- 2.06264 2.07553 2.07975 2.08809 2.10365 Beta virt. eigenvalues -- 2.10937 2.13148 2.13941 2.14978 2.16001 Beta virt. eigenvalues -- 2.17054 2.17755 2.19243 2.20061 2.21171 Beta virt. eigenvalues -- 2.21503 2.22821 2.24000 2.25368 2.26014 Beta virt. eigenvalues -- 2.27717 2.28017 2.29660 2.29750 2.30362 Beta virt. eigenvalues -- 2.31146 2.33258 2.34581 2.35124 2.36111 Beta virt. eigenvalues -- 2.37379 2.38923 2.39604 2.40125 2.42727 Beta virt. eigenvalues -- 2.43416 2.44181 2.46664 2.46919 2.49162 Beta virt. eigenvalues -- 2.50328 2.52147 2.53688 2.54749 2.57457 Beta virt. eigenvalues -- 2.58010 2.58359 2.62852 2.64832 2.66107 Beta virt. eigenvalues -- 2.67416 2.68548 2.70469 2.71238 2.73272 Beta virt. eigenvalues -- 2.74617 2.77599 2.79254 2.81686 2.83096 Beta virt. eigenvalues -- 2.83717 2.86264 2.87635 2.89106 2.89662 Beta virt. eigenvalues -- 2.91801 2.94055 2.95643 2.98126 2.99909 Beta virt. eigenvalues -- 3.01285 3.03562 3.05167 3.08508 3.11337 Beta virt. eigenvalues -- 3.12672 3.14463 3.16562 3.17555 3.18831 Beta virt. eigenvalues -- 3.19805 3.22508 3.23250 3.24517 3.26722 Beta virt. eigenvalues -- 3.28650 3.29967 3.31107 3.33448 3.34553 Beta virt. eigenvalues -- 3.35382 3.37395 3.37608 3.39479 3.40445 Beta virt. eigenvalues -- 3.41746 3.43948 3.44681 3.46451 3.48249 Beta virt. eigenvalues -- 3.48652 3.49731 3.50736 3.53327 3.55111 Beta virt. eigenvalues -- 3.56374 3.57094 3.57924 3.59831 3.60171 Beta virt. eigenvalues -- 3.61153 3.62786 3.63708 3.65138 3.66942 Beta virt. eigenvalues -- 3.68097 3.68402 3.70059 3.71496 3.72509 Beta virt. eigenvalues -- 3.72991 3.75682 3.76957 3.78237 3.80496 Beta virt. eigenvalues -- 3.81529 3.82069 3.82943 3.83755 3.84393 Beta virt. eigenvalues -- 3.86714 3.87839 3.89629 3.90407 3.92318 Beta virt. eigenvalues -- 3.92615 3.93786 3.94419 3.94989 3.97372 Beta virt. eigenvalues -- 3.99789 4.00657 4.01104 4.02424 4.03853 Beta virt. eigenvalues -- 4.05803 4.06493 4.08038 4.09441 4.10284 Beta virt. eigenvalues -- 4.10842 4.11725 4.14025 4.15671 4.17672 Beta virt. eigenvalues -- 4.18797 4.21085 4.22096 4.24916 4.25440 Beta virt. eigenvalues -- 4.27439 4.28463 4.30738 4.30990 4.32087 Beta virt. eigenvalues -- 4.33574 4.34548 4.36922 4.37342 4.39063 Beta virt. eigenvalues -- 4.41003 4.42454 4.43425 4.44227 4.47264 Beta virt. eigenvalues -- 4.47307 4.49675 4.50538 4.53005 4.54196 Beta virt. eigenvalues -- 4.55179 4.56687 4.58658 4.60074 4.62351 Beta virt. eigenvalues -- 4.63555 4.64632 4.65909 4.66634 4.67404 Beta virt. eigenvalues -- 4.70169 4.71231 4.72330 4.74314 4.76402 Beta virt. eigenvalues -- 4.77528 4.80370 4.81376 4.82455 4.83767 Beta virt. eigenvalues -- 4.84626 4.86955 4.88026 4.90357 4.93679 Beta virt. eigenvalues -- 4.96393 4.97368 4.97724 4.98984 4.99535 Beta virt. eigenvalues -- 5.01484 5.03684 5.04867 5.05060 5.06780 Beta virt. eigenvalues -- 5.09722 5.11554 5.13445 5.13644 5.17124 Beta virt. eigenvalues -- 5.17854 5.19179 5.20746 5.21262 5.23749 Beta virt. eigenvalues -- 5.25172 5.25845 5.27844 5.29055 5.32798 Beta virt. eigenvalues -- 5.35287 5.37584 5.40614 5.41969 5.42502 Beta virt. eigenvalues -- 5.44536 5.46026 5.48810 5.49883 5.51650 Beta virt. eigenvalues -- 5.56442 5.60672 5.61224 5.63193 5.64869 Beta virt. eigenvalues -- 5.69766 5.71927 5.80157 5.83907 5.87539 Beta virt. eigenvalues -- 5.89733 5.91556 5.91866 5.93464 5.97706 Beta virt. eigenvalues -- 5.98765 6.00928 6.03748 6.06367 6.09870 Beta virt. eigenvalues -- 6.14344 6.16318 6.18282 6.26430 6.28167 Beta virt. eigenvalues -- 6.31122 6.33259 6.39410 6.42891 6.49448 Beta virt. eigenvalues -- 6.50330 6.51847 6.53837 6.56140 6.59602 Beta virt. eigenvalues -- 6.61502 6.62728 6.64456 6.65507 6.68380 Beta virt. eigenvalues -- 6.71190 6.73073 6.73415 6.77143 6.78815 Beta virt. eigenvalues -- 6.82721 6.85220 6.88752 6.90804 6.92066 Beta virt. eigenvalues -- 6.93448 6.96197 6.98779 6.99623 7.01488 Beta virt. eigenvalues -- 7.06540 7.07845 7.10149 7.13518 7.16944 Beta virt. eigenvalues -- 7.17936 7.21728 7.29420 7.32168 7.34074 Beta virt. eigenvalues -- 7.41567 7.46692 7.53828 7.55765 7.62444 Beta virt. eigenvalues -- 7.70029 7.83953 7.88949 7.96501 8.11906 Beta virt. eigenvalues -- 8.29691 8.40111 13.95537 14.73512 14.90737 Beta virt. eigenvalues -- 15.53086 16.81232 17.29057 17.68598 18.57306 Beta virt. eigenvalues -- 19.00278 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.995663 0.287342 0.323910 0.558824 -0.215645 -0.111216 2 H 0.287342 0.509948 -0.016152 -0.053615 0.030319 0.013777 3 H 0.323910 -0.016152 0.342079 -0.012868 0.041885 0.000134 4 H 0.558824 -0.053615 -0.012868 0.502120 -0.114627 -0.029002 5 C -0.215645 0.030319 0.041885 -0.114627 5.774754 0.416773 6 H -0.111216 0.013777 0.000134 -0.029002 0.416773 0.519061 7 C 0.058009 -0.090806 -0.001076 0.018812 -0.303477 -0.125602 8 H 0.016307 -0.005517 -0.002029 0.004031 -0.066820 -0.044650 9 C -0.042497 -0.000409 0.007984 -0.010102 -0.002380 0.029264 10 H 0.001675 0.003008 -0.000557 0.000186 0.002208 0.000538 11 H 0.001078 0.005425 0.003847 -0.003259 -0.004345 0.007093 12 C -0.019221 -0.011889 -0.003163 0.002273 -0.046944 -0.000838 13 H 0.017280 -0.010255 0.001072 0.002611 -0.012661 -0.003073 14 H -0.004272 -0.001207 -0.000239 -0.000201 0.005149 0.000449 15 H 0.002442 -0.000734 -0.000733 0.000945 -0.008022 -0.000542 16 O 0.066408 0.027930 -0.001558 -0.006449 -0.116268 -0.054871 17 O -0.008040 -0.001913 -0.000662 0.001574 0.019478 0.022475 18 H -0.000190 -0.000214 -0.000242 0.000142 -0.002561 -0.002125 19 O 0.007651 0.003595 0.011889 -0.005894 0.059836 0.025182 20 O 0.001483 0.000783 0.000326 0.000017 0.005352 -0.002856 7 8 9 10 11 12 1 C 0.058009 0.016307 -0.042497 0.001675 0.001078 -0.019221 2 H -0.090806 -0.005517 -0.000409 0.003008 0.005425 -0.011889 3 H -0.001076 -0.002029 0.007984 -0.000557 0.003847 -0.003163 4 H 0.018812 0.004031 -0.010102 0.000186 -0.003259 0.002273 5 C -0.303477 -0.066820 -0.002380 0.002208 -0.004345 -0.046944 6 H -0.125602 -0.044650 0.029264 0.000538 0.007093 -0.000838 7 C 6.814325 0.233464 -0.143646 -0.058961 -0.141332 0.055855 8 H 0.233464 0.653082 -0.067081 -0.075754 -0.059571 0.015092 9 C -0.143646 -0.067081 5.637888 0.382204 0.385430 0.001081 10 H -0.058961 -0.075754 0.382204 0.684786 -0.086902 -0.084717 11 H -0.141332 -0.059571 0.385430 -0.086902 0.661374 -0.063197 12 C 0.055855 0.015092 0.001081 -0.084717 -0.063197 5.956619 13 H 0.003560 0.003789 0.012634 0.013553 -0.023387 0.350742 14 H 0.010711 0.001861 -0.036046 -0.024844 -0.001754 0.450846 15 H -0.041339 0.001329 0.018723 -0.018159 0.009063 0.396436 16 O 0.020762 -0.029724 0.002892 0.017860 0.000153 0.006198 17 O -0.240623 0.062644 0.039157 -0.005261 0.032885 -0.005101 18 H 0.001235 0.010016 0.015974 -0.003852 -0.000096 -0.003729 19 O -0.515673 -0.015846 0.035841 0.003094 0.018964 0.018198 20 O -0.066634 0.038902 -0.088758 -0.023399 0.013246 -0.004528 13 14 15 16 17 18 1 C 0.017280 -0.004272 0.002442 0.066408 -0.008040 -0.000190 2 H -0.010255 -0.001207 -0.000734 0.027930 -0.001913 -0.000214 3 H 0.001072 -0.000239 -0.000733 -0.001558 -0.000662 -0.000242 4 H 0.002611 -0.000201 0.000945 -0.006449 0.001574 0.000142 5 C -0.012661 0.005149 -0.008022 -0.116268 0.019478 -0.002561 6 H -0.003073 0.000449 -0.000542 -0.054871 0.022475 -0.002125 7 C 0.003560 0.010711 -0.041339 0.020762 -0.240623 0.001235 8 H 0.003789 0.001861 0.001329 -0.029724 0.062644 0.010016 9 C 0.012634 -0.036046 0.018723 0.002892 0.039157 0.015974 10 H 0.013553 -0.024844 -0.018159 0.017860 -0.005261 -0.003852 11 H -0.023387 -0.001754 0.009063 0.000153 0.032885 -0.000096 12 C 0.350742 0.450846 0.396436 0.006198 -0.005101 -0.003729 13 H 0.387549 -0.025517 -0.007634 0.000989 -0.000680 0.000013 14 H -0.025517 0.378783 0.019367 -0.000987 -0.000149 -0.000213 15 H -0.007634 0.019367 0.354891 0.000267 0.000346 0.002848 16 O 0.000989 -0.000987 0.000267 8.691905 -0.164593 -0.000153 17 O -0.000680 -0.000149 0.000346 -0.164593 8.760861 0.000145 18 H 0.000013 -0.000213 0.002848 -0.000153 0.000145 0.700508 19 O -0.001302 -0.000956 0.022181 0.013345 0.002576 0.027601 20 O 0.002036 -0.002088 -0.021134 -0.000180 0.009249 0.115389 19 20 1 C 0.007651 0.001483 2 H 0.003595 0.000783 3 H 0.011889 0.000326 4 H -0.005894 0.000017 5 C 0.059836 0.005352 6 H 0.025182 -0.002856 7 C -0.515673 -0.066634 8 H -0.015846 0.038902 9 C 0.035841 -0.088758 10 H 0.003094 -0.023399 11 H 0.018964 0.013246 12 C 0.018198 -0.004528 13 H -0.001302 0.002036 14 H -0.000956 -0.002088 15 H 0.022181 -0.021134 16 O 0.013345 -0.000180 17 O 0.002576 0.009249 18 H 0.027601 0.115389 19 O 8.972021 -0.136631 20 O -0.136631 8.416007 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.004339 -0.003816 -0.005652 0.006783 0.002776 0.001556 2 H -0.003816 -0.002492 -0.001689 0.002773 0.006370 0.001772 3 H -0.005652 -0.001689 0.008165 -0.003549 0.003851 -0.003154 4 H 0.006783 0.002773 -0.003549 0.003267 -0.006657 0.001555 5 C 0.002776 0.006370 0.003851 -0.006657 -0.005436 -0.001234 6 H 0.001556 0.001772 -0.003154 0.001555 -0.001234 0.016006 7 C -0.002635 -0.006721 0.008258 -0.003788 -0.053610 -0.042408 8 H -0.002511 -0.000695 -0.000337 0.000006 0.004215 -0.005058 9 C 0.002023 0.002217 -0.004420 0.001046 0.024097 0.006949 10 H 0.000533 0.000418 -0.000214 0.000022 0.000856 0.000432 11 H -0.000042 0.001214 -0.000864 0.000273 0.002356 0.001049 12 C 0.000009 -0.000758 0.000486 0.000086 0.000032 -0.000948 13 H -0.000640 -0.000130 0.001006 -0.000286 -0.000863 -0.000256 14 H -0.000057 -0.000175 0.000140 0.000029 0.000020 -0.000030 15 H -0.000213 -0.000167 0.000101 -0.000011 0.000418 -0.000097 16 O 0.001185 0.000164 -0.000599 0.001858 0.004083 -0.000075 17 O 0.002626 0.002094 -0.000935 -0.000319 0.011146 0.014180 18 H -0.000107 -0.000053 0.000030 0.000002 -0.000052 -0.000116 19 O 0.001263 0.000608 -0.001208 0.000559 0.000953 0.007353 20 O 0.000467 0.000359 -0.000590 0.000021 0.004630 0.001771 7 8 9 10 11 12 1 C -0.002635 -0.002511 0.002023 0.000533 -0.000042 0.000009 2 H -0.006721 -0.000695 0.002217 0.000418 0.001214 -0.000758 3 H 0.008258 -0.000337 -0.004420 -0.000214 -0.000864 0.000486 4 H -0.003788 0.000006 0.001046 0.000022 0.000273 0.000086 5 C -0.053610 0.004215 0.024097 0.000856 0.002356 0.000032 6 H -0.042408 -0.005058 0.006949 0.000432 0.001049 -0.000948 7 C 1.133859 0.029714 -0.163877 -0.022201 -0.025648 0.009586 8 H 0.029714 -0.085692 0.008401 0.002815 0.002320 -0.002303 9 C -0.163877 0.008401 0.039777 0.012711 0.005793 -0.008455 10 H -0.022201 0.002815 0.012711 0.016397 0.001100 -0.002019 11 H -0.025648 0.002320 0.005793 0.001100 0.001504 -0.001981 12 C 0.009586 -0.002303 -0.008455 -0.002019 -0.001981 0.049157 13 H 0.002480 -0.000817 -0.001707 -0.000900 -0.000291 -0.003992 14 H 0.002397 -0.000303 -0.003384 -0.001234 -0.000843 0.003440 15 H 0.003121 0.000023 -0.002142 -0.001580 0.000283 -0.001321 16 O 0.000839 0.000303 -0.005741 -0.000348 -0.001705 0.000637 17 O -0.166960 -0.051859 0.031092 0.003267 0.005633 -0.002229 18 H 0.008373 -0.000800 -0.002527 -0.000259 -0.000067 0.000153 19 O -0.114783 0.003684 0.010768 0.000195 0.001426 0.000206 20 O -0.039475 0.001512 0.014296 0.002750 0.000549 -0.002091 13 14 15 16 17 18 1 C -0.000640 -0.000057 -0.000213 0.001185 0.002626 -0.000107 2 H -0.000130 -0.000175 -0.000167 0.000164 0.002094 -0.000053 3 H 0.001006 0.000140 0.000101 -0.000599 -0.000935 0.000030 4 H -0.000286 0.000029 -0.000011 0.001858 -0.000319 0.000002 5 C -0.000863 0.000020 0.000418 0.004083 0.011146 -0.000052 6 H -0.000256 -0.000030 -0.000097 -0.000075 0.014180 -0.000116 7 C 0.002480 0.002397 0.003121 0.000839 -0.166960 0.008373 8 H -0.000817 -0.000303 0.000023 0.000303 -0.051859 -0.000800 9 C -0.001707 -0.003384 -0.002142 -0.005741 0.031092 -0.002527 10 H -0.000900 -0.001234 -0.001580 -0.000348 0.003267 -0.000259 11 H -0.000291 -0.000843 0.000283 -0.001705 0.005633 -0.000067 12 C -0.003992 0.003440 -0.001321 0.000637 -0.002229 0.000153 13 H 0.003570 0.000276 0.001555 0.000078 -0.000493 0.000082 14 H 0.000276 0.001330 -0.000209 0.000080 -0.000168 -0.000004 15 H 0.001555 -0.000209 -0.001116 -0.000009 -0.000131 0.000053 16 O 0.000078 0.000080 -0.000009 0.022238 -0.020265 0.000034 17 O -0.000493 -0.000168 -0.000131 -0.020265 0.575407 -0.000692 18 H 0.000082 -0.000004 0.000053 0.000034 -0.000692 0.002034 19 O 0.001463 0.000198 0.000576 0.000216 0.015682 0.000985 20 O -0.001191 -0.000451 -0.001580 -0.000380 0.004081 -0.004357 19 20 1 C 0.001263 0.000467 2 H 0.000608 0.000359 3 H -0.001208 -0.000590 4 H 0.000559 0.000021 5 C 0.000953 0.004630 6 H 0.007353 0.001771 7 C -0.114783 -0.039475 8 H 0.003684 0.001512 9 C 0.010768 0.014296 10 H 0.000195 0.002750 11 H 0.001426 0.000549 12 C 0.000206 -0.002091 13 H 0.001463 -0.001191 14 H 0.000198 -0.000451 15 H 0.000576 -0.001580 16 O 0.000216 -0.000380 17 O 0.015682 0.004081 18 H 0.000985 -0.004357 19 O 0.179168 -0.009061 20 O -0.009061 0.027058 Mulliken charges and spin densities: 1 2 1 C -0.936991 0.007887 2 H 0.310586 0.001293 3 H 0.306156 -0.001173 4 H 0.144482 0.003671 5 C 0.537997 -0.002050 6 H 0.340030 -0.000754 7 C 0.512435 0.556521 8 H 0.326475 -0.097382 9 C -0.178152 -0.033082 10 H 0.273296 0.012740 11 H 0.245287 -0.007944 12 C -1.010011 0.037695 13 H 0.288681 -0.001055 14 H 0.231308 0.001051 15 H 0.269460 -0.002447 16 O -0.473923 0.002594 17 O -0.524368 0.421155 18 H 0.139505 0.002711 19 O -0.545672 0.100252 20 O -0.256580 -0.001682 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.175767 0.011678 5 C 0.878027 -0.002804 7 C 0.512435 0.556521 9 C 0.340431 -0.028286 12 C -0.220562 0.035244 16 O -0.473923 0.002594 17 O -0.197893 0.323773 19 O -0.545672 0.100252 20 O -0.117075 0.001028 APT charges: 1 1 C -2.156807 2 H 0.541185 3 H 0.546277 4 H 0.744664 5 C 0.068438 6 H 0.695807 7 C -0.075928 8 H 0.464187 9 C -0.575855 10 H 0.674076 11 H 0.429811 12 C -2.155217 13 H 0.439001 14 H 0.894824 15 H 0.560729 16 O -0.257802 17 O -0.538142 18 H 0.755889 19 O -0.214261 20 O -0.840877 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.324681 5 C 0.764245 7 C -0.075928 9 C 0.528032 12 C -0.260663 16 O -0.257802 17 O -0.073955 19 O -0.214261 20 O -0.084988 Electronic spatial extent (au): = 1309.9387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8263 Y= 1.0028 Z= -1.4921 Tot= 3.3496 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.1256 YY= -50.5804 ZZ= -54.3948 XY= -7.4715 XZ= 4.0612 YZ= 2.9888 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0920 YY= 4.4532 ZZ= 0.6388 XY= -7.4715 XZ= 4.0612 YZ= 2.9888 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.9448 YYY= -23.7843 ZZZ= -2.7612 XYY= 17.3847 XXY= -5.1422 XXZ= -11.1672 XZZ= 3.1123 YZZ= -2.9990 YYZ= -8.3975 XYZ= 3.8058 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -860.3873 YYYY= -487.6069 ZZZZ= -275.6425 XXXY= -46.2074 XXXZ= -2.6256 YYYX= -57.3809 YYYZ= 21.5165 ZZZX= -7.1711 ZZZY= 7.4107 XXYY= -201.7264 XXZZ= -180.9463 YYZZ= -125.0270 XXYZ= 17.4996 YYXZ= -13.3171 ZZXY= -10.0588 N-N= 5.084210351185D+02 E-N=-2.183477891959D+03 KE= 4.946203062192D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 109.142 -0.224 94.560 -4.704 -4.394 87.395 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00467 5.24580 1.87183 1.74981 2 H(1) -0.00020 -0.88048 -0.31418 -0.29370 3 H(1) 0.00010 0.45674 0.16298 0.15235 4 H(1) 0.00146 6.52853 2.32954 2.17768 5 C(13) -0.01596 -17.94019 -6.40151 -5.98420 6 H(1) -0.00017 -0.76490 -0.27294 -0.25514 7 C(13) 0.05311 59.70396 21.30386 19.91510 8 H(1) -0.01417 -63.31734 -22.59320 -21.12039 9 C(13) 0.00550 6.18449 2.20678 2.06292 10 H(1) 0.00553 24.73899 8.82749 8.25204 11 H(1) -0.00022 -0.98231 -0.35051 -0.32766 12 C(13) 0.01985 22.31810 7.96365 7.44452 13 H(1) -0.00050 -2.23933 -0.79905 -0.74696 14 H(1) 0.00122 5.44403 1.94257 1.81593 15 H(1) -0.00054 -2.41276 -0.86093 -0.80481 16 O(17) 0.04124 -24.99738 -8.91969 -8.33823 17 O(17) 0.04082 -24.74402 -8.82928 -8.25372 18 H(1) 0.00063 2.83011 1.00985 0.94402 19 O(17) 0.02648 -16.05430 -5.72857 -5.35514 20 O(17) 0.02201 -13.34022 -4.76012 -4.44982 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003899 0.010478 -0.006579 2 Atom -0.001792 0.005371 -0.003579 3 Atom -0.002511 0.002467 0.000044 4 Atom 0.000454 0.000902 -0.001357 5 Atom 0.031756 -0.012038 -0.019718 6 Atom 0.000780 -0.007578 0.006798 7 Atom -0.263760 0.368416 -0.104656 8 Atom 0.089119 -0.022071 -0.067048 9 Atom -0.009293 0.018382 -0.009089 10 Atom 0.002562 -0.007783 0.005221 11 Atom -0.005915 0.002617 0.003299 12 Atom 0.006330 0.014132 -0.020463 13 Atom -0.002581 0.006015 -0.003435 14 Atom -0.001092 0.000398 0.000694 15 Atom 0.004275 -0.000734 -0.003541 16 Atom 0.037464 -0.120595 0.083131 17 Atom 1.729880 -0.789832 -0.940049 18 Atom 0.001797 0.001007 -0.002804 19 Atom -0.006030 0.248567 -0.242537 20 Atom -0.069190 0.045756 0.023434 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.009274 0.002566 -0.006528 2 Atom -0.003024 0.000316 -0.000363 3 Atom -0.001068 0.000704 -0.005165 4 Atom -0.001890 0.001863 -0.002266 5 Atom -0.005267 -0.010166 -0.006872 6 Atom 0.001026 0.006538 -0.002507 7 Atom 0.199819 -0.111186 -0.397206 8 Atom 0.098729 -0.068708 -0.052389 9 Atom 0.021145 0.014259 0.020546 10 Atom 0.002268 0.011099 0.001243 11 Atom 0.001915 -0.001192 0.009870 12 Atom 0.033516 -0.008258 -0.008486 13 Atom 0.002776 0.000929 -0.002452 14 Atom 0.003848 0.001909 0.002632 15 Atom 0.004454 -0.002233 0.001222 16 Atom 0.054274 0.114745 0.055670 17 Atom 0.590067 0.126198 0.018460 18 Atom -0.006565 -0.001225 0.001449 19 Atom 0.427169 -0.162630 -0.228977 20 Atom -0.038551 0.023192 -0.052567 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0091 -1.221 -0.436 -0.407 0.4811 0.4738 0.7376 1 C(13) Bbb -0.0080 -1.072 -0.383 -0.358 0.7715 0.1708 -0.6129 Bcc 0.0171 2.293 0.818 0.765 -0.4164 0.8639 -0.2834 Baa -0.0036 -1.942 -0.693 -0.648 -0.2272 -0.0371 0.9731 2 H(1) Bbb -0.0029 -1.525 -0.544 -0.509 0.9111 0.3448 0.2258 Bcc 0.0065 3.467 1.237 1.156 -0.3439 0.9379 -0.0445 Baa -0.0041 -2.166 -0.773 -0.722 0.0800 0.6266 0.7752 3 H(1) Bbb -0.0027 -1.429 -0.510 -0.477 0.9874 0.0567 -0.1477 Bcc 0.0067 3.594 1.283 1.199 -0.1365 0.7773 -0.6142 Baa -0.0029 -1.560 -0.557 -0.520 -0.2680 0.3895 0.8812 4 H(1) Bbb -0.0012 -0.651 -0.232 -0.217 0.7702 0.6360 -0.0469 Bcc 0.0041 2.211 0.789 0.738 -0.5787 0.6662 -0.4704 Baa -0.0260 -3.491 -1.246 -1.164 0.1942 0.4908 0.8494 5 C(13) Bbb -0.0080 -1.075 -0.384 -0.359 -0.0125 0.8670 -0.4981 Bcc 0.0340 4.566 1.629 1.523 0.9809 -0.0861 -0.1745 Baa -0.0086 -4.610 -1.645 -1.538 -0.2882 0.9184 0.2712 6 H(1) Bbb -0.0025 -1.322 -0.472 -0.441 0.7998 0.3866 -0.4592 Bcc 0.0111 5.932 2.117 1.979 0.5265 -0.0846 0.8459 Baa -0.3308 -44.394 -15.841 -14.808 -0.1929 0.5257 0.8285 7 C(13) Bbb -0.3205 -43.007 -15.346 -14.345 0.9508 -0.1085 0.2902 Bcc 0.6513 87.401 31.187 29.154 0.2424 0.8437 -0.4790 Baa -0.1017 -54.271 -19.365 -18.103 0.0473 0.5073 0.8605 8 H(1) Bbb -0.0753 -40.176 -14.336 -13.401 -0.5881 0.7104 -0.3865 Bcc 0.1770 94.447 33.701 31.504 0.8074 0.4878 -0.3320 Baa -0.0235 -3.150 -1.124 -1.051 0.7417 -0.0462 -0.6691 9 C(13) Bbb -0.0185 -2.479 -0.885 -0.827 -0.5024 0.6227 -0.5999 Bcc 0.0419 5.629 2.009 1.878 0.4444 0.7811 0.4386 Baa -0.0086 -4.593 -1.639 -1.532 -0.4671 0.8317 0.3001 10 H(1) Bbb -0.0067 -3.585 -1.279 -1.196 -0.5849 -0.5452 0.6005 Bcc 0.0153 8.178 2.918 2.728 0.6631 0.1049 0.7412 Baa -0.0087 -4.633 -1.653 -1.545 0.6246 -0.5711 0.5326 11 H(1) Bbb -0.0042 -2.221 -0.793 -0.741 0.7805 0.4342 -0.4497 Bcc 0.0128 6.854 2.446 2.286 0.0255 0.6966 0.7170 Baa -0.0237 -3.185 -1.137 -1.063 0.7296 -0.5567 0.3972 12 C(13) Bbb -0.0223 -2.998 -1.070 -1.000 -0.1942 0.3881 0.9009 Bcc 0.0461 6.183 2.206 2.062 0.6557 0.7345 -0.1751 Baa -0.0052 -2.772 -0.989 -0.925 -0.5927 0.3094 0.7436 13 H(1) Bbb -0.0021 -1.097 -0.392 -0.366 0.7659 -0.0692 0.6392 Bcc 0.0073 3.869 1.381 1.291 0.2492 0.9484 -0.1960 Baa -0.0043 -2.282 -0.814 -0.761 0.7553 -0.6530 0.0557 14 H(1) Bbb -0.0014 -0.751 -0.268 -0.250 -0.3926 -0.3828 0.8363 Bcc 0.0057 3.033 1.082 1.012 0.5248 0.6535 0.5455 Baa -0.0057 -3.040 -1.085 -1.014 0.4078 -0.5461 0.7318 15 H(1) Bbb -0.0014 -0.722 -0.258 -0.241 -0.2793 0.6884 0.6694 Bcc 0.0071 3.762 1.342 1.255 0.8693 0.4773 -0.1282 Baa -0.1400 10.133 3.616 3.380 -0.2097 0.9686 -0.1338 16 O(17) Bbb -0.0562 4.067 1.451 1.357 0.7552 0.0735 -0.6513 Bcc 0.1962 -14.200 -5.067 -4.737 0.6210 0.2376 0.7469 Baa -0.9490 68.668 24.502 22.905 -0.1113 0.3029 0.9465 17 O(17) Bbb -0.9180 66.426 23.702 22.157 -0.1916 0.9280 -0.3195 Bcc 1.8670 -135.093 -48.205 -45.062 0.9751 0.2169 0.0453 Baa -0.0052 -2.773 -0.989 -0.925 0.6715 0.7341 -0.1007 18 H(1) Bbb -0.0031 -1.655 -0.591 -0.552 0.1912 -0.0404 0.9807 Bcc 0.0083 4.428 1.580 1.477 0.7159 -0.6778 -0.1675 Baa -0.3343 24.188 8.631 8.068 -0.2766 0.5201 0.8081 19 O(17) Bbb -0.3206 23.197 8.277 7.738 0.7746 -0.3771 0.5078 Bcc 0.6549 -47.385 -16.908 -15.806 0.5688 0.7663 -0.2986 Baa -0.0815 5.898 2.104 1.967 0.9628 0.2569 -0.0841 20 O(17) Bbb -0.0186 1.344 0.480 0.448 -0.0898 0.5973 0.7969 Bcc 0.1001 -7.242 -2.584 -2.416 -0.2550 0.7597 -0.5982 --------------------------------------------------------------------------------- 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 0.000732728 -0.001021734 0.000095444 2 1 0.000044695 -0.002558960 -0.002277641 3 1 -0.002070055 -0.001460191 0.002941729 4 1 0.003755002 -0.001061294 0.001543736 5 6 -0.003786986 -0.002272867 0.007574853 6 1 0.000962639 0.001854744 0.002511117 7 6 0.004187905 0.002548948 -0.008090544 8 1 -0.010983222 -0.002439762 0.001881202 9 6 -0.000090770 -0.000324777 0.000025867 10 1 -0.002241503 0.002122092 -0.002560289 11 1 0.002293292 -0.001360046 -0.002503549 12 6 -0.001022812 -0.000942694 0.000188890 13 1 0.001176694 -0.002782283 0.001929391 14 1 -0.001951459 -0.002377930 -0.003197759 15 1 -0.003068511 0.001036921 0.001971313 16 8 0.010474582 -0.010478069 -0.002671524 17 8 0.008019288 0.017102961 -0.006631769 18 1 -0.000808977 0.010544078 0.005500414 19 8 0.009307308 -0.002147866 0.012647221 20 8 -0.014929839 -0.003981270 -0.010878099 ------------------------------------------------------------------- Cartesian Forces: Max 0.017102961 RMS 0.005491578 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017819782 RMS 0.003772528 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 --- -0.08702 0.00126 0.00162 0.00247 0.00424 Eigenvalues --- 0.00581 0.01221 0.01288 0.02728 0.02960 Eigenvalues --- 0.03366 0.03644 0.03830 0.04359 0.04450 Eigenvalues --- 0.04526 0.04606 0.04971 0.06152 0.07054 Eigenvalues --- 0.07226 0.09794 0.11015 0.11298 0.11995 Eigenvalues --- 0.12197 0.13152 0.14195 0.14959 0.15628 Eigenvalues --- 0.16229 0.16930 0.17212 0.19758 0.20645 Eigenvalues --- 0.23601 0.25396 0.26149 0.26306 0.28169 Eigenvalues --- 0.29417 0.30079 0.31601 0.32684 0.32771 Eigenvalues --- 0.32942 0.33160 0.33368 0.33444 0.33544 Eigenvalues --- 0.33931 0.34058 0.43692 0.48636 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 -0.74360 0.59177 0.14164 -0.10431 0.07745 D26 D27 D25 A33 R6 1 -0.07489 -0.06948 -0.06816 0.06123 -0.06017 RFO step: Lambda0=6.275453014D-04 Lambda=-4.82127921D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03869838 RMS(Int)= 0.00183477 Iteration 2 RMS(Cart)= 0.00174685 RMS(Int)= 0.00004408 Iteration 3 RMS(Cart)= 0.00000548 RMS(Int)= 0.00004396 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06726 -0.00333 0.00000 -0.00979 -0.00979 2.05747 R2 2.06914 -0.00382 0.00000 -0.01138 -0.01138 2.05776 R3 2.06989 -0.00417 0.00000 -0.01209 -0.01209 2.05781 R4 2.87304 -0.00673 0.00000 -0.01950 -0.01950 2.85354 R5 2.07676 -0.00323 0.00000 -0.00762 -0.00762 2.06915 R6 2.94292 -0.00981 0.00000 -0.02208 -0.02197 2.92095 R7 2.70712 -0.01051 0.00000 -0.03263 -0.03264 2.67448 R8 2.52659 -0.00151 0.00000 -0.07039 -0.07035 2.45625 R9 2.86595 -0.00767 0.00000 -0.01616 -0.01616 2.84979 R10 2.61540 -0.01064 0.00000 -0.01588 -0.01588 2.59952 R11 2.39434 -0.01166 0.00000 0.03473 0.03468 2.42902 R12 2.07048 -0.00399 0.00000 -0.01207 -0.01207 2.05841 R13 2.07170 -0.00362 0.00000 -0.01019 -0.01019 2.06151 R14 2.91346 -0.00688 0.00000 -0.02217 -0.02217 2.89129 R15 2.06776 -0.00350 0.00000 -0.01107 -0.01107 2.05669 R16 2.07136 -0.00442 0.00000 -0.01280 -0.01280 2.05856 R17 2.06714 -0.00377 0.00000 -0.01066 -0.01066 2.05648 R18 2.70451 -0.01376 0.00000 -0.07101 -0.07111 2.63340 R19 1.84303 -0.01191 0.00000 -0.02469 -0.02469 1.81834 R20 2.76199 -0.01782 0.00000 -0.07458 -0.07458 2.68741 A1 1.90401 0.00053 0.00000 0.00049 0.00047 1.90448 A2 1.89043 0.00074 0.00000 0.00284 0.00284 1.89328 A3 1.94695 -0.00093 0.00000 -0.00542 -0.00543 1.94152 A4 1.88836 0.00061 0.00000 0.00306 0.00306 1.89142 A5 1.92312 -0.00056 0.00000 -0.00350 -0.00351 1.91961 A6 1.90976 -0.00032 0.00000 0.00289 0.00289 1.91265 A7 1.93617 0.00099 0.00000 0.00098 0.00094 1.93711 A8 2.07181 -0.00279 0.00000 -0.00819 -0.00824 2.06358 A9 1.88609 0.00091 0.00000 0.00795 0.00787 1.89396 A10 1.86239 0.00066 0.00000 -0.00271 -0.00272 1.85967 A11 1.90876 -0.00029 0.00000 0.00676 0.00672 1.91548 A12 1.78959 0.00056 0.00000 -0.00389 -0.00377 1.78582 A13 1.52472 -0.00110 0.00000 0.00907 0.00914 1.53386 A14 2.11535 -0.00135 0.00000 -0.01859 -0.01863 2.09672 A15 1.86923 0.00140 0.00000 0.00915 0.00901 1.87824 A16 1.88164 0.00049 0.00000 -0.00208 -0.00206 1.87957 A17 1.94575 0.00042 0.00000 0.00887 0.00878 1.95453 A18 2.05463 -0.00005 0.00000 -0.00182 -0.00180 2.05283 A19 2.34174 -0.00281 0.00000 -0.02166 -0.02160 2.32015 A20 1.89280 0.00083 0.00000 0.00221 0.00223 1.89502 A21 1.85955 0.00077 0.00000 -0.00170 -0.00171 1.85784 A22 2.00989 -0.00331 0.00000 -0.00916 -0.00916 2.00073 A23 1.85980 -0.00032 0.00000 0.00196 0.00195 1.86176 A24 1.90051 0.00140 0.00000 0.00583 0.00583 1.90633 A25 1.93507 0.00080 0.00000 0.00152 0.00148 1.93655 A26 1.95763 -0.00095 0.00000 -0.00280 -0.00280 1.95483 A27 1.90974 -0.00015 0.00000 0.00358 0.00358 1.91332 A28 1.93801 -0.00035 0.00000 -0.00096 -0.00096 1.93705 A29 1.88163 0.00059 0.00000 0.00089 0.00089 1.88252 A30 1.88918 0.00052 0.00000 -0.00118 -0.00118 1.88800 A31 1.88542 0.00042 0.00000 0.00059 0.00059 1.88601 A32 1.81470 0.00040 0.00000 0.00342 0.00333 1.81803 A33 1.61831 0.00251 0.00000 0.00674 0.00655 1.62487 A34 1.92213 -0.00364 0.00000 0.00335 0.00335 1.92549 A35 1.72661 -0.00054 0.00000 0.02264 0.02264 1.74925 D1 3.11807 0.00057 0.00000 0.00163 0.00162 3.11969 D2 -0.99942 0.00009 0.00000 -0.00811 -0.00814 -1.00756 D3 1.02577 -0.00024 0.00000 -0.01223 -0.01223 1.01355 D4 -1.04759 0.00024 0.00000 -0.00379 -0.00378 -1.05136 D5 1.11811 -0.00024 0.00000 -0.01353 -0.01354 1.10457 D6 -3.13989 -0.00057 0.00000 -0.01765 -0.01762 3.12567 D7 1.02659 0.00045 0.00000 -0.00039 -0.00038 1.02621 D8 -3.09090 -0.00003 0.00000 -0.01013 -0.01014 -3.10104 D9 -1.06571 -0.00036 0.00000 -0.01424 -0.01423 -1.07994 D10 2.62952 -0.00019 0.00000 0.00553 0.00549 2.63500 D11 0.72238 0.00014 0.00000 0.00533 0.00534 0.72772 D12 -1.70452 0.00001 0.00000 0.01833 0.01838 -1.68614 D13 -1.45220 -0.00040 0.00000 -0.00187 -0.00192 -1.45411 D14 2.92385 -0.00007 0.00000 -0.00206 -0.00206 2.92179 D15 0.49695 -0.00019 0.00000 0.01093 0.01098 0.50793 D16 0.55356 -0.00022 0.00000 0.00292 0.00288 0.55644 D17 -1.35358 0.00011 0.00000 0.00272 0.00274 -1.35084 D18 2.50270 -0.00002 0.00000 0.01572 0.01577 2.51848 D19 -2.99457 0.00159 0.00000 -0.00066 -0.00064 -2.99521 D20 1.17915 0.00001 0.00000 -0.01064 -0.01066 1.16849 D21 -0.79261 -0.00089 0.00000 -0.00836 -0.00839 -0.80100 D22 -0.20207 0.00050 0.00000 0.00052 0.00052 -0.20155 D23 1.92718 -0.00125 0.00000 -0.01632 -0.01634 1.91085 D24 -2.07563 -0.00060 0.00000 -0.01361 -0.01365 -2.08929 D25 2.66073 -0.00046 0.00000 0.00919 0.00920 2.66993 D26 0.66471 -0.00087 0.00000 0.00671 0.00674 0.67145 D27 -1.48861 -0.00029 0.00000 0.01214 0.01215 -1.47646 D28 0.95148 0.00113 0.00000 0.00691 0.00685 0.95833 D29 -1.04453 0.00072 0.00000 0.00444 0.00439 -1.04015 D30 3.08533 0.00130 0.00000 0.00986 0.00980 3.09513 D31 -1.26702 0.00014 0.00000 -0.00204 -0.00201 -1.26902 D32 3.02015 -0.00027 0.00000 -0.00451 -0.00447 3.01568 D33 0.86683 0.00031 0.00000 0.00091 0.00094 0.86778 D34 -3.10747 -0.00023 0.00000 -0.01923 -0.01934 -3.12681 D35 -1.46733 -0.00074 0.00000 -0.00223 -0.00216 -1.46949 D36 0.71991 0.00030 0.00000 0.00146 0.00150 0.72140 D37 -0.25214 -0.00075 0.00000 -0.00545 -0.00550 -0.25764 D38 1.05396 -0.00029 0.00000 -0.00414 -0.00414 1.04982 D39 3.14119 -0.00027 0.00000 -0.00242 -0.00242 3.13878 D40 -1.06235 -0.00006 0.00000 0.00000 0.00000 -1.06234 D41 -3.09952 -0.00044 0.00000 -0.00317 -0.00318 -3.10270 D42 -1.01229 -0.00042 0.00000 -0.00145 -0.00146 -1.01374 D43 1.06736 -0.00021 0.00000 0.00097 0.00096 1.06832 D44 -1.05876 0.00047 0.00000 0.00359 0.00360 -1.05516 D45 1.02848 0.00049 0.00000 0.00532 0.00532 1.03380 D46 3.10812 0.00070 0.00000 0.00774 0.00774 3.11586 D47 0.60765 0.00118 0.00000 0.00899 0.00893 0.61658 D48 2.30087 -0.00081 0.00000 -0.15106 -0.15106 2.14981 Item Value Threshold Converged? Maximum Force 0.017820 0.000450 NO RMS Force 0.003773 0.000300 NO Maximum Displacement 0.179154 0.001800 NO RMS Displacement 0.038801 0.001200 NO Predicted change in Energy=-2.197469D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321579 1.601320 -0.931276 2 1 0 -1.183657 2.230952 -0.053809 3 1 0 -0.599837 1.889487 -1.694028 4 1 0 -2.322736 1.771617 -1.324320 5 6 0 -1.154225 0.140364 -0.588067 6 1 0 -1.315582 -0.490303 -1.468481 7 6 0 0.182592 -0.314639 0.040486 8 1 0 -0.477067 -1.259862 0.641200 9 6 0 0.845567 0.527225 1.101581 10 1 0 1.447696 -0.123278 1.734655 11 1 0 0.044497 0.920434 1.729069 12 6 0 1.723362 1.658300 0.562087 13 1 0 1.156174 2.359486 -0.047133 14 1 0 2.157304 2.212879 1.393236 15 1 0 2.537930 1.264786 -0.042810 16 8 0 -2.090835 -0.194995 0.418560 17 8 0 -1.732195 -1.485948 0.801644 18 1 0 2.208001 -2.169407 -0.761270 19 8 0 0.974224 -0.803001 -0.972980 20 8 0 2.217317 -1.257891 -0.453166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088765 0.000000 3 H 1.088918 1.774193 0.000000 4 H 1.088944 1.767113 1.766057 0.000000 5 C 1.510031 2.157976 2.142412 2.137399 0.000000 6 H 2.159516 3.069842 2.495308 2.480206 1.094945 7 C 2.622547 2.890599 2.911856 3.534378 1.545700 8 H 3.372276 3.628786 3.922596 4.057046 1.982491 9 C 3.159543 2.890564 3.429341 4.179911 2.646459 10 H 4.213112 3.957906 4.472077 5.211920 3.497790 11 H 3.067117 2.530707 3.615498 3.956197 2.722970 12 C 3.391909 3.026222 3.246653 4.465678 3.450724 13 H 2.737843 2.343368 2.452903 3.752281 3.248855 14 H 4.228474 3.640918 4.151819 5.258382 4.380309 15 H 3.974725 3.844971 3.600327 5.052249 3.897902 16 O 2.374986 2.632741 3.321320 2.637986 1.415274 17 O 3.564104 3.853316 4.347893 3.934487 2.215905 18 H 5.167709 5.600625 5.022809 6.031274 4.082842 19 O 3.324637 3.834866 3.201104 4.197861 2.359743 20 O 4.574655 4.888572 4.402509 5.527107 3.652481 6 7 8 9 10 6 H 0.000000 7 C 2.133627 0.000000 8 H 2.397099 1.299790 0.000000 9 C 3.508725 1.508043 2.270461 0.000000 10 H 4.246232 2.123044 2.488409 1.089264 0.000000 11 H 3.750242 2.096613 2.491822 1.090902 1.748809 12 C 4.239679 2.557055 3.655656 1.530003 2.150565 13 H 4.031266 2.847189 4.030007 2.184765 3.069832 14 H 5.249528 3.481058 4.423278 2.155723 2.465307 15 H 4.467933 2.837100 3.991482 2.172031 2.504938 16 O 2.061346 2.307754 1.946216 3.100094 3.776036 17 O 2.513632 2.370176 1.285380 3.284461 3.583166 18 H 3.966758 2.860988 3.162876 3.549403 3.315772 19 O 2.363580 1.375605 2.218230 2.467764 2.831516 20 O 3.755187 2.296415 2.908152 2.735979 2.581904 11 12 13 14 15 11 H 0.000000 12 C 2.173680 0.000000 13 H 2.541966 1.088353 0.000000 14 H 2.499430 1.089345 1.760232 0.000000 15 H 3.078204 1.088243 1.762849 1.762380 0.000000 16 O 2.742491 4.243042 4.157561 4.979411 4.875376 17 O 3.131680 4.678093 4.883693 5.399953 5.149136 18 H 4.519917 4.078908 4.703956 4.883532 3.524020 19 O 3.337017 2.995937 3.300246 4.011756 2.754294 20 O 3.772055 3.127124 3.791610 3.931799 2.575867 16 17 18 19 20 16 O 0.000000 17 O 1.393534 0.000000 18 H 4.875479 4.293595 0.000000 19 O 3.420620 3.307628 1.853130 0.000000 20 O 4.522149 4.150326 0.962224 1.422116 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 -1.310725 1.593774 -0.950255 2 1 0 -1.179821 2.229305 -0.075971 3 1 0 -0.580386 1.874289 -1.707658 4 1 0 -2.307308 1.764206 -1.354699 5 6 0 -1.151319 0.134840 -0.594876 6 1 0 -1.305629 -0.501676 -1.472339 7 6 0 0.177643 -0.319587 0.050524 8 1 0 -0.490968 -1.258490 0.651253 9 6 0 0.832348 0.527933 1.112252 10 1 0 1.426021 -0.119774 1.756086 11 1 0 0.026135 0.928034 1.728700 12 6 0 1.719025 1.652476 0.573628 13 1 0 1.160201 2.350933 -0.046362 14 1 0 2.146174 2.211742 1.405155 15 1 0 2.538503 1.252193 -0.020091 16 8 0 -2.099138 -0.190467 0.404531 17 8 0 -1.748345 -1.479684 0.800511 18 1 0 2.205449 -2.186096 -0.717201 19 8 0 0.978054 -0.817594 -0.951285 20 8 0 2.214405 -1.272415 -0.415571 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0160478 1.2563873 1.0238855 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.5107449515 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.4981042334 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.98D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts059.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001347 0.003916 0.000816 Ang= 0.48 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7602 S= 0.5051 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) = -497.811300500 A.U. after 17 cycles NFock= 17 Conv=0.43D-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 -0.000143896 0.000090809 -0.000159833 2 1 -0.000071643 -0.000013927 -0.000010769 3 1 0.000039411 -0.000004445 0.000067721 4 1 -0.000009757 -0.000007448 -0.000072444 5 6 0.000367327 0.000379674 -0.000599341 6 1 -0.000014606 -0.000029749 0.000066548 7 6 -0.000159974 -0.000195559 0.000149736 8 1 0.000129572 -0.000106115 -0.000099495 9 6 0.000083900 0.000151716 -0.000040051 10 1 0.000034044 -0.000008575 -0.000016710 11 1 -0.000009333 -0.000003340 0.000015274 12 6 0.000046304 0.000143170 0.000049604 13 1 0.000124641 -0.000027599 0.000056486 14 1 0.000030473 0.000035089 0.000007341 15 1 -0.000022552 -0.000049855 -0.000023308 16 8 -0.000347282 0.000534631 0.000322781 17 8 -0.000593708 -0.001145340 0.000556569 18 1 0.000032614 -0.000616487 0.000250271 19 8 -0.001317212 0.001185297 -0.000866072 20 8 0.001801678 -0.000311947 0.000345692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001801678 RMS 0.000432140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002118848 RMS 0.000290180 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 --- -0.08815 -0.00122 0.00158 0.00240 0.00423 Eigenvalues --- 0.00583 0.01220 0.01289 0.02727 0.02964 Eigenvalues --- 0.03364 0.03647 0.03830 0.04359 0.04450 Eigenvalues --- 0.04525 0.04606 0.04975 0.06156 0.07054 Eigenvalues --- 0.07225 0.09796 0.11014 0.11332 0.11995 Eigenvalues --- 0.12197 0.13155 0.14196 0.14964 0.15630 Eigenvalues --- 0.16233 0.16934 0.17480 0.19773 0.20653 Eigenvalues --- 0.23631 0.25506 0.26166 0.26715 0.28242 Eigenvalues --- 0.29458 0.30332 0.31594 0.32684 0.32812 Eigenvalues --- 0.32951 0.33162 0.33368 0.33454 0.33597 Eigenvalues --- 0.33933 0.34053 0.43980 0.48705 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 0.74356 -0.58880 -0.14193 0.10614 -0.07585 D26 D27 D25 A33 R6 1 0.07571 0.06989 0.06897 -0.06629 0.06276 RFO step: Lambda0=7.882409674D-08 Lambda=-1.57238430D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02671159 RMS(Int)= 0.05323045 Iteration 2 RMS(Cart)= 0.03146733 RMS(Int)= 0.03369712 Iteration 3 RMS(Cart)= 0.03208882 RMS(Int)= 0.01423134 Iteration 4 RMS(Cart)= 0.02311802 RMS(Int)= 0.00167201 Iteration 5 RMS(Cart)= 0.00156962 RMS(Int)= 0.00002066 Iteration 6 RMS(Cart)= 0.00000421 RMS(Int)= 0.00002052 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05747 -0.00003 0.00000 -0.00007 -0.00007 2.05739 R2 2.05776 -0.00002 0.00000 -0.00036 -0.00036 2.05740 R3 2.05781 0.00003 0.00000 -0.00031 -0.00031 2.05750 R4 2.85354 0.00013 0.00000 -0.00022 -0.00022 2.85332 R5 2.06915 -0.00003 0.00000 -0.00095 -0.00095 2.06820 R6 2.92095 0.00034 0.00000 0.00130 0.00130 2.92225 R7 2.67448 0.00076 0.00000 0.00617 0.00616 2.68064 R8 2.45625 0.00059 0.00000 0.02497 0.02495 2.48120 R9 2.84979 0.00030 0.00000 0.00004 0.00004 2.84983 R10 2.59952 0.00040 0.00000 0.00981 0.00981 2.60933 R11 2.42902 0.00058 0.00000 -0.01388 -0.01388 2.41514 R12 2.05841 0.00001 0.00000 -0.00052 -0.00052 2.05789 R13 2.06151 0.00002 0.00000 -0.00010 -0.00010 2.06141 R14 2.89129 0.00014 0.00000 -0.00005 -0.00005 2.89123 R15 2.05669 -0.00012 0.00000 -0.00077 -0.00077 2.05592 R16 2.05856 0.00004 0.00000 -0.00016 -0.00016 2.05840 R17 2.05648 0.00001 0.00000 0.00017 0.00017 2.05665 R18 2.63340 0.00080 0.00000 0.00899 0.00902 2.64242 R19 1.81834 0.00050 0.00000 0.00462 0.00462 1.82295 R20 2.68741 0.00212 0.00000 0.00836 0.00836 2.69577 A1 1.90448 0.00000 0.00000 -0.00082 -0.00082 1.90366 A2 1.89328 0.00000 0.00000 0.00216 0.00215 1.89543 A3 1.94152 0.00002 0.00000 -0.00123 -0.00123 1.94029 A4 1.89142 0.00001 0.00000 0.00099 0.00099 1.89241 A5 1.91961 -0.00003 0.00000 -0.00293 -0.00293 1.91668 A6 1.91265 0.00001 0.00000 0.00195 0.00195 1.91460 A7 1.93711 -0.00009 0.00000 -0.00004 -0.00004 1.93707 A8 2.06358 0.00025 0.00000 0.00073 0.00071 2.06429 A9 1.89396 -0.00003 0.00000 0.00325 0.00330 1.89726 A10 1.85967 -0.00008 0.00000 -0.00155 -0.00154 1.85813 A11 1.91548 0.00002 0.00000 -0.00084 -0.00087 1.91460 A12 1.78582 -0.00008 0.00000 -0.00181 -0.00183 1.78399 A13 1.53386 -0.00003 0.00000 -0.00919 -0.00920 1.52467 A14 2.09672 0.00021 0.00000 0.00072 0.00074 2.09746 A15 1.87824 -0.00003 0.00000 -0.00174 -0.00174 1.87650 A16 1.87957 -0.00001 0.00000 0.00027 0.00023 1.87980 A17 1.95453 0.00010 0.00000 0.01031 0.01033 1.96486 A18 2.05283 -0.00018 0.00000 -0.00077 -0.00080 2.05203 A19 2.32015 0.00035 0.00000 0.00683 0.00675 2.32690 A20 1.89502 -0.00010 0.00000 -0.00082 -0.00083 1.89419 A21 1.85784 -0.00008 0.00000 0.00188 0.00188 1.85971 A22 2.00073 0.00029 0.00000 -0.00110 -0.00111 1.99962 A23 1.86176 0.00005 0.00000 0.00237 0.00237 1.86413 A24 1.90633 -0.00014 0.00000 -0.00420 -0.00420 1.90213 A25 1.93655 -0.00003 0.00000 0.00224 0.00225 1.93880 A26 1.95483 0.00012 0.00000 0.00159 0.00159 1.95642 A27 1.91332 0.00004 0.00000 0.00033 0.00033 1.91365 A28 1.93705 -0.00011 0.00000 -0.00120 -0.00120 1.93584 A29 1.88252 -0.00006 0.00000 0.00032 0.00032 1.88283 A30 1.88800 -0.00002 0.00000 -0.00132 -0.00132 1.88668 A31 1.88601 0.00002 0.00000 0.00027 0.00027 1.88628 A32 1.81803 0.00022 0.00000 -0.00046 -0.00054 1.81749 A33 1.62487 -0.00041 0.00000 -0.00378 -0.00380 1.62106 A34 1.92549 0.00026 0.00000 0.01840 0.01840 1.94389 A35 1.74925 0.00042 0.00000 0.02390 0.02390 1.77315 D1 3.11969 -0.00006 0.00000 -0.03173 -0.03173 3.08796 D2 -1.00756 -0.00005 0.00000 -0.03334 -0.03334 -1.04089 D3 1.01355 -0.00002 0.00000 -0.03276 -0.03276 0.98079 D4 -1.05136 -0.00006 0.00000 -0.03553 -0.03553 -1.08690 D5 1.10457 -0.00006 0.00000 -0.03714 -0.03714 1.06743 D6 3.12567 -0.00002 0.00000 -0.03656 -0.03656 3.08911 D7 1.02621 -0.00006 0.00000 -0.03491 -0.03491 0.99130 D8 -3.10104 -0.00006 0.00000 -0.03652 -0.03652 -3.13756 D9 -1.07994 -0.00002 0.00000 -0.03594 -0.03594 -1.11588 D10 2.63500 0.00000 0.00000 0.01575 0.01571 2.65071 D11 0.72772 -0.00001 0.00000 0.02086 0.02085 0.74857 D12 -1.68614 0.00008 0.00000 0.02344 0.02344 -1.66270 D13 -1.45411 -0.00001 0.00000 0.01489 0.01485 -1.43927 D14 2.92179 -0.00002 0.00000 0.01999 0.01999 2.94178 D15 0.50793 0.00008 0.00000 0.02257 0.02257 0.53050 D16 0.55644 -0.00005 0.00000 0.01258 0.01251 0.56895 D17 -1.35084 -0.00006 0.00000 0.01769 0.01765 -1.33319 D18 2.51848 0.00004 0.00000 0.02027 0.02024 2.53872 D19 -2.99521 -0.00026 0.00000 -0.01271 -0.01274 -3.00794 D20 1.16849 -0.00015 0.00000 -0.01418 -0.01422 1.15427 D21 -0.80100 -0.00003 0.00000 -0.01123 -0.01127 -0.81227 D22 -0.20155 -0.00010 0.00000 -0.01944 -0.01950 -0.22105 D23 1.91085 0.00011 0.00000 -0.02185 -0.02188 1.88896 D24 -2.08929 -0.00006 0.00000 -0.01472 -0.01471 -2.10399 D25 2.66993 0.00000 0.00000 -0.01204 -0.01205 2.65788 D26 0.67145 0.00003 0.00000 -0.01534 -0.01535 0.65611 D27 -1.47646 -0.00006 0.00000 -0.01888 -0.01889 -1.49534 D28 0.95833 -0.00004 0.00000 -0.00124 -0.00123 0.95710 D29 -1.04015 -0.00001 0.00000 -0.00454 -0.00453 -1.04467 D30 3.09513 -0.00011 0.00000 -0.00808 -0.00807 3.08707 D31 -1.26902 -0.00003 0.00000 -0.01516 -0.01516 -1.28419 D32 3.01568 0.00001 0.00000 -0.01846 -0.01846 2.99723 D33 0.86778 -0.00009 0.00000 -0.02199 -0.02199 0.84578 D34 -3.12681 0.00005 0.00000 0.00712 0.00714 -3.11966 D35 -1.46949 0.00003 0.00000 -0.00042 -0.00044 -1.46993 D36 0.72140 -0.00004 0.00000 0.00889 0.00889 0.73030 D37 -0.25764 0.00013 0.00000 0.01456 0.01456 -0.24308 D38 1.04982 0.00003 0.00000 0.00453 0.00453 1.05435 D39 3.13878 0.00006 0.00000 0.00617 0.00617 -3.13824 D40 -1.06234 0.00005 0.00000 0.00597 0.00596 -1.05638 D41 -3.10270 -0.00001 0.00000 -0.00050 -0.00050 -3.10320 D42 -1.01374 0.00002 0.00000 0.00114 0.00114 -1.01260 D43 1.06832 0.00001 0.00000 0.00093 0.00094 1.06926 D44 -1.05516 -0.00005 0.00000 0.00115 0.00115 -1.05401 D45 1.03380 -0.00002 0.00000 0.00279 0.00279 1.03659 D46 3.11586 -0.00003 0.00000 0.00259 0.00259 3.11845 D47 0.61658 -0.00012 0.00000 -0.00033 -0.00034 0.61624 D48 2.14981 -0.00067 0.00000 -0.73661 -0.73661 1.41321 Item Value Threshold Converged? Maximum Force 0.002119 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.867136 0.001800 NO RMS Displacement 0.104663 0.001200 NO Predicted change in Energy=-9.115346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342640 1.609559 -0.915742 2 1 0 -1.222489 2.222160 -0.023773 3 1 0 -0.614890 1.922209 -1.662708 4 1 0 -2.340964 1.773853 -1.317987 5 6 0 -1.155640 0.144804 -0.600524 6 1 0 -1.330382 -0.472384 -1.487286 7 6 0 0.199129 -0.310243 -0.009895 8 1 0 -0.453327 -1.288298 0.574625 9 6 0 0.867605 0.504268 1.068984 10 1 0 1.480231 -0.161127 1.675481 11 1 0 0.071717 0.876810 1.715303 12 6 0 1.739294 1.650712 0.552604 13 1 0 1.167102 2.369326 -0.030337 14 1 0 2.183419 2.180774 1.394193 15 1 0 2.546231 1.273899 -0.072966 16 8 0 -2.067160 -0.220189 0.423267 17 8 0 -1.695171 -1.524719 0.762511 18 1 0 2.031176 -2.108324 -0.302401 19 8 0 0.983441 -0.748406 -1.058451 20 8 0 2.250269 -1.217156 -0.599718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088726 0.000000 3 H 1.088728 1.773487 0.000000 4 H 1.088781 1.768320 1.766402 0.000000 5 C 1.509913 2.156970 2.140050 2.138585 0.000000 6 H 2.159005 3.068238 2.505350 2.468910 1.094442 7 C 2.623595 2.904179 2.894522 3.536471 1.546386 8 H 3.377817 3.643214 3.916519 4.064717 1.981919 9 C 3.169540 2.917835 3.416210 4.195758 2.647639 10 H 4.221181 3.983995 4.457951 5.225565 3.495942 11 H 3.075666 2.551337 3.602117 3.978261 2.721267 12 C 3.414095 3.070980 3.243994 4.490298 3.460940 13 H 2.767669 2.394127 2.457650 3.784066 3.266304 14 H 4.253842 3.689518 4.152352 5.290703 4.390146 15 H 3.993276 3.886498 3.597259 5.068008 3.906024 16 O 2.380305 2.622668 3.324192 2.661416 1.418533 17 O 3.572745 3.857561 4.350863 3.952986 2.221771 18 H 5.057814 5.423750 5.009720 5.934502 3.914239 19 O 3.315270 3.841998 3.170484 4.181006 2.362877 20 O 4.582486 4.921448 4.381175 5.526433 3.668127 6 7 8 9 10 6 H 0.000000 7 C 2.132693 0.000000 8 H 2.384622 1.312994 0.000000 9 C 3.509916 1.508067 2.280908 0.000000 10 H 4.242585 2.122251 2.494202 1.088991 0.000000 11 H 3.747370 2.098007 2.502900 1.090850 1.750089 12 C 4.253422 2.556141 3.666858 1.529975 2.147260 13 H 4.054065 2.849119 4.045984 2.185554 3.067745 14 H 5.262030 3.480522 4.433799 2.155876 2.461320 15 H 4.480841 2.832379 3.997697 2.171213 2.500545 16 O 2.063167 2.309070 1.941192 3.091057 3.762382 17 O 2.510392 2.379062 1.278035 3.283068 3.574364 18 H 3.921776 2.583613 2.759415 3.171787 2.829689 19 O 2.369359 1.380798 2.241144 2.471556 2.840085 20 O 3.763446 2.318957 2.948487 2.767603 2.623869 11 12 13 14 15 11 H 0.000000 12 C 2.175225 0.000000 13 H 2.544550 1.087948 0.000000 14 H 2.502542 1.089259 1.760039 0.000000 15 H 3.078767 1.088335 1.761753 1.762557 0.000000 16 O 2.729022 4.243359 4.167949 4.977424 4.874621 17 O 3.130023 4.682197 4.897428 5.401218 5.149736 18 H 4.101419 3.866081 4.568369 4.614972 3.428900 19 O 3.341598 2.987068 3.288009 4.004435 2.739199 20 O 3.806587 3.132667 3.789498 3.940314 2.563282 16 17 18 19 20 16 O 0.000000 17 O 1.398306 0.000000 18 H 4.570340 3.919222 0.000000 19 O 3.432298 3.330695 1.875830 0.000000 20 O 4.547597 4.185303 0.964666 1.426540 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 -1.306088 1.616945 -0.929592 2 1 0 -1.194159 2.238903 -0.043045 3 1 0 -0.555563 1.905461 -1.663621 4 1 0 -2.291601 1.795213 -1.356711 5 6 0 -1.155176 0.153158 -0.591375 6 1 0 -1.321879 -0.472258 -1.473911 7 6 0 0.176619 -0.320194 0.035976 8 1 0 -0.508068 -1.277551 0.617891 9 6 0 0.836362 0.495465 1.119353 10 1 0 1.421847 -0.173568 1.748243 11 1 0 0.033510 0.891935 1.742404 12 6 0 1.741954 1.617817 0.608420 13 1 0 1.197401 2.339584 0.003322 14 1 0 2.177228 2.150304 1.453097 15 1 0 2.555297 1.217139 0.006420 16 8 0 -2.096700 -0.180442 0.415839 17 8 0 -1.758270 -1.487318 0.780260 18 1 0 1.979057 -2.157207 -0.191301 19 8 0 0.975733 -0.787390 -0.988596 20 8 0 2.222350 -1.274487 -0.494938 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0160528 1.2477269 1.0241425 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 513.9773006886 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 = 513.9644770761 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts059.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.007974 -0.000593 0.003895 Ang= -1.02 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) = -497.810531044 A.U. after 18 cycles NFock= 18 Conv=0.45D-08 -V/T= 2.0058 = 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 0.000473233 -0.000123087 0.000439961 2 1 0.000060065 0.000139123 0.000070242 3 1 -0.000029680 0.000063624 -0.000161965 4 1 -0.000017060 -0.000026294 0.000081651 5 6 -0.000756149 -0.001328023 0.001056220 6 1 -0.000020248 -0.000038827 -0.000023010 7 6 0.002212725 0.001684741 -0.003092410 8 1 -0.001098666 -0.000635509 0.000042076 9 6 0.000330404 -0.000010665 -0.000321277 10 1 0.000112368 0.000191872 0.000805961 11 1 0.000122217 -0.000199671 0.000153750 12 6 0.000219675 0.000007937 -0.000278542 13 1 -0.000451200 0.000126511 0.000012811 14 1 -0.000099736 0.000052600 0.000095105 15 1 -0.000214068 -0.000024109 0.000245035 16 8 0.000691285 -0.001298591 -0.000415125 17 8 0.001094325 0.002413103 -0.000810238 18 1 0.000657538 -0.001152139 -0.001439105 19 8 0.000490572 -0.001745394 0.002452245 20 8 -0.003777601 0.001902798 0.001086615 ------------------------------------------------------------------- Cartesian Forces: Max 0.003777601 RMS 0.001053119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003308821 RMS 0.000657235 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 --- -0.08804 0.00157 0.00236 0.00419 0.00495 Eigenvalues --- 0.00599 0.01220 0.01307 0.02729 0.02964 Eigenvalues --- 0.03365 0.03649 0.03840 0.04359 0.04450 Eigenvalues --- 0.04526 0.04606 0.04976 0.06158 0.07055 Eigenvalues --- 0.07225 0.09802 0.11015 0.11331 0.11996 Eigenvalues --- 0.12198 0.13161 0.14197 0.14964 0.15632 Eigenvalues --- 0.16235 0.16936 0.17560 0.19779 0.20654 Eigenvalues --- 0.23644 0.25515 0.26194 0.26753 0.28273 Eigenvalues --- 0.29458 0.30348 0.31596 0.32685 0.32815 Eigenvalues --- 0.32951 0.33162 0.33368 0.33460 0.33600 Eigenvalues --- 0.33933 0.34053 0.44095 0.48706 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 0.74412 -0.58931 -0.14248 0.10538 -0.07618 D26 D27 D25 A33 R6 1 0.07569 0.07007 0.06877 -0.06538 0.06183 RFO step: Lambda0=1.150514929D-05 Lambda=-1.64523715D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03038364 RMS(Int)= 0.02643673 Iteration 2 RMS(Cart)= 0.03200145 RMS(Int)= 0.00733432 Iteration 3 RMS(Cart)= 0.01092319 RMS(Int)= 0.00038111 Iteration 4 RMS(Cart)= 0.00039686 RMS(Int)= 0.00000357 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05739 0.00014 0.00000 0.00018 0.00018 2.05757 R2 2.05740 0.00011 0.00000 0.00032 0.00032 2.05771 R3 2.05750 -0.00002 0.00000 0.00020 0.00020 2.05770 R4 2.85332 -0.00010 0.00000 0.00027 0.00027 2.85359 R5 2.06820 0.00004 0.00000 0.00051 0.00051 2.06870 R6 2.92225 -0.00083 0.00000 -0.00077 -0.00077 2.92148 R7 2.68064 -0.00118 0.00000 -0.00386 -0.00387 2.67677 R8 2.48120 -0.00021 0.00000 -0.01619 -0.01619 2.46501 R9 2.84983 0.00060 0.00000 0.00158 0.00158 2.85141 R10 2.60933 -0.00277 0.00000 -0.00912 -0.00912 2.60021 R11 2.41514 -0.00127 0.00000 0.01244 0.01244 2.42757 R12 2.05789 0.00039 0.00000 0.00074 0.00074 2.05864 R13 2.06141 -0.00007 0.00000 0.00006 0.00006 2.06147 R14 2.89123 -0.00022 0.00000 -0.00012 -0.00012 2.89111 R15 2.05592 0.00031 0.00000 0.00058 0.00058 2.05650 R16 2.05840 0.00006 0.00000 0.00020 0.00020 2.05860 R17 2.05665 -0.00029 0.00000 -0.00024 -0.00024 2.05641 R18 2.64242 -0.00168 0.00000 -0.00691 -0.00691 2.63551 R19 1.82295 0.00047 0.00000 -0.00186 -0.00186 1.82110 R20 2.69577 -0.00313 0.00000 -0.00409 -0.00409 2.69168 A1 1.90366 -0.00005 0.00000 0.00033 0.00033 1.90398 A2 1.89543 -0.00002 0.00000 -0.00117 -0.00117 1.89426 A3 1.94029 0.00010 0.00000 0.00047 0.00047 1.94076 A4 1.89241 -0.00003 0.00000 -0.00074 -0.00074 1.89167 A5 1.91668 0.00009 0.00000 0.00176 0.00176 1.91844 A6 1.91460 -0.00010 0.00000 -0.00070 -0.00070 1.91390 A7 1.93707 0.00029 0.00000 0.00067 0.00067 1.93774 A8 2.06429 -0.00072 0.00000 -0.00085 -0.00085 2.06343 A9 1.89726 0.00013 0.00000 -0.00158 -0.00158 1.89569 A10 1.85813 0.00021 0.00000 0.00109 0.00109 1.85922 A11 1.91460 -0.00016 0.00000 0.00017 0.00017 1.91478 A12 1.78399 0.00024 0.00000 0.00054 0.00054 1.78453 A13 1.52467 -0.00021 0.00000 0.00462 0.00463 1.52930 A14 2.09746 -0.00051 0.00000 -0.00191 -0.00191 2.09555 A15 1.87650 0.00009 0.00000 0.00296 0.00297 1.87947 A16 1.87980 0.00015 0.00000 -0.00078 -0.00078 1.87902 A17 1.96486 -0.00042 0.00000 -0.00601 -0.00602 1.95884 A18 2.05203 0.00063 0.00000 0.00095 0.00094 2.05297 A19 2.32690 -0.00055 0.00000 -0.00509 -0.00509 2.32181 A20 1.89419 0.00055 0.00000 0.00254 0.00254 1.89673 A21 1.85971 0.00000 0.00000 -0.00145 -0.00145 1.85826 A22 1.99962 -0.00035 0.00000 0.00016 0.00016 1.99978 A23 1.86413 -0.00028 0.00000 -0.00315 -0.00315 1.86098 A24 1.90213 0.00014 0.00000 0.00287 0.00286 1.90500 A25 1.93880 -0.00004 0.00000 -0.00124 -0.00124 1.93756 A26 1.95642 -0.00041 0.00000 -0.00144 -0.00144 1.95498 A27 1.91365 -0.00004 0.00000 -0.00003 -0.00003 1.91362 A28 1.93584 -0.00005 0.00000 -0.00025 -0.00025 1.93559 A29 1.88283 0.00012 0.00000 -0.00035 -0.00035 1.88249 A30 1.88668 0.00029 0.00000 0.00172 0.00172 1.88841 A31 1.88628 0.00010 0.00000 0.00042 0.00042 1.88670 A32 1.81749 -0.00032 0.00000 0.00008 0.00007 1.81756 A33 1.62106 0.00068 0.00000 0.00230 0.00229 1.62335 A34 1.94389 -0.00096 0.00000 -0.01367 -0.01367 1.93022 A35 1.77315 0.00075 0.00000 -0.01252 -0.01252 1.76063 D1 3.08796 0.00006 0.00000 0.00798 0.00798 3.09594 D2 -1.04089 0.00003 0.00000 0.00940 0.00940 -1.03149 D3 0.98079 -0.00001 0.00000 0.00837 0.00837 0.98916 D4 -1.08690 0.00012 0.00000 0.00987 0.00987 -1.07702 D5 1.06743 0.00009 0.00000 0.01130 0.01130 1.07873 D6 3.08911 0.00005 0.00000 0.01026 0.01026 3.09938 D7 0.99130 0.00008 0.00000 0.00960 0.00960 1.00090 D8 -3.13756 0.00006 0.00000 0.01103 0.01103 -3.12653 D9 -1.11588 0.00001 0.00000 0.00999 0.00999 -1.10588 D10 2.65071 0.00008 0.00000 -0.00404 -0.00405 2.64666 D11 0.74857 0.00011 0.00000 -0.00561 -0.00561 0.74296 D12 -1.66270 -0.00043 0.00000 -0.00862 -0.00862 -1.67132 D13 -1.43927 0.00013 0.00000 -0.00282 -0.00283 -1.44209 D14 2.94178 0.00016 0.00000 -0.00439 -0.00439 2.93739 D15 0.53050 -0.00038 0.00000 -0.00740 -0.00740 0.52310 D16 0.56895 0.00013 0.00000 -0.00199 -0.00199 0.56695 D17 -1.33319 0.00016 0.00000 -0.00356 -0.00356 -1.33675 D18 2.53872 -0.00038 0.00000 -0.00657 -0.00656 2.53215 D19 -3.00794 0.00048 0.00000 0.00472 0.00472 -3.00323 D20 1.15427 0.00014 0.00000 0.00478 0.00478 1.15905 D21 -0.81227 -0.00016 0.00000 0.00323 0.00322 -0.80905 D22 -0.22105 0.00006 0.00000 0.00311 0.00310 -0.21795 D23 1.88896 -0.00054 0.00000 0.00258 0.00257 1.89153 D24 -2.10399 0.00009 0.00000 -0.00154 -0.00153 -2.10552 D25 2.65788 -0.00019 0.00000 0.00400 0.00400 2.66188 D26 0.65611 -0.00013 0.00000 0.00717 0.00717 0.66327 D27 -1.49534 0.00016 0.00000 0.00973 0.00973 -1.48561 D28 0.95710 0.00018 0.00000 -0.00041 -0.00041 0.95668 D29 -1.04467 0.00024 0.00000 0.00276 0.00275 -1.04192 D30 3.08707 0.00053 0.00000 0.00532 0.00532 3.09238 D31 -1.28419 0.00012 0.00000 0.00791 0.00792 -1.27627 D32 2.99723 0.00018 0.00000 0.01108 0.01108 3.00831 D33 0.84578 0.00047 0.00000 0.01364 0.01365 0.85943 D34 -3.11966 0.00069 0.00000 0.01082 0.01083 -3.10883 D35 -1.46993 0.00034 0.00000 0.01529 0.01529 -1.45464 D36 0.73030 0.00071 0.00000 0.00932 0.00932 0.73962 D37 -0.24308 -0.00017 0.00000 -0.00163 -0.00163 -0.24471 D38 1.05435 -0.00023 0.00000 -0.00101 -0.00101 1.05333 D39 -3.13824 -0.00037 0.00000 -0.00240 -0.00240 -3.14064 D40 -1.05638 -0.00029 0.00000 -0.00205 -0.00205 -1.05843 D41 -3.10320 0.00035 0.00000 0.00455 0.00456 -3.09865 D42 -1.01260 0.00021 0.00000 0.00317 0.00317 -1.00943 D43 1.06926 0.00029 0.00000 0.00351 0.00351 1.07277 D44 -1.05401 0.00006 0.00000 0.00173 0.00173 -1.05228 D45 1.03659 -0.00008 0.00000 0.00035 0.00034 1.03693 D46 3.11845 0.00000 0.00000 0.00069 0.00069 3.11914 D47 0.61624 0.00021 0.00000 -0.00076 -0.00077 0.61547 D48 1.41321 0.00331 0.00000 0.46085 0.46085 1.87405 Item Value Threshold Converged? Maximum Force 0.003309 0.000450 NO RMS Force 0.000657 0.000300 NO Maximum Displacement 0.572006 0.001800 NO RMS Displacement 0.068309 0.001200 NO Predicted change in Energy=-9.942196D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329771 1.603934 -0.926988 2 1 0 -1.207531 2.228208 -0.043320 3 1 0 -0.600665 1.903444 -1.678249 4 1 0 -2.327199 1.768407 -1.331658 5 6 0 -1.152229 0.142307 -0.591741 6 1 0 -1.321172 -0.485914 -1.472188 7 6 0 0.194237 -0.309454 0.018993 8 1 0 -0.459105 -1.270478 0.611541 9 6 0 0.855587 0.522612 1.090007 10 1 0 1.463485 -0.131369 1.714128 11 1 0 0.054250 0.903417 1.724727 12 6 0 1.726572 1.664137 0.561871 13 1 0 1.154000 2.371675 -0.034662 14 1 0 2.163148 2.208751 1.398238 15 1 0 2.538660 1.280545 -0.052593 16 8 0 -2.074827 -0.203466 0.425949 17 8 0 -1.710469 -1.499496 0.790089 18 1 0 2.115416 -2.199225 -0.605094 19 8 0 0.984371 -0.772980 -1.007720 20 8 0 2.230193 -1.247529 -0.506154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088820 0.000000 3 H 1.088895 1.773907 0.000000 4 H 1.088886 1.767735 1.766148 0.000000 5 C 1.510055 2.157500 2.141571 2.138278 0.000000 6 H 2.159811 3.069371 2.504121 2.472611 1.094710 7 C 2.622696 2.899753 2.899899 3.535450 1.545981 8 H 3.374519 3.637278 3.916243 4.062096 1.980977 9 C 3.164383 2.906879 3.419153 4.188866 2.646552 10 H 4.217707 3.973733 4.461995 5.220656 3.497698 11 H 3.072106 2.544240 3.606829 3.970013 2.720460 12 C 3.400229 3.048506 3.239049 4.475420 3.454603 13 H 2.748598 2.365901 2.449382 3.763626 3.255628 14 H 4.239453 3.666053 4.146884 5.273467 4.384283 15 H 3.979184 3.864207 3.589724 5.054760 3.899863 16 O 2.377444 2.624015 3.322629 2.653518 1.416487 17 O 3.567151 3.852700 4.347914 3.944789 2.217341 18 H 5.141687 5.564147 5.035936 6.000569 4.020007 19 O 3.318356 3.839483 3.182010 4.186894 2.361323 20 O 4.580534 4.910490 4.395020 5.526948 3.657834 6 7 8 9 10 6 H 0.000000 7 C 2.133360 0.000000 8 H 2.387599 1.304430 0.000000 9 C 3.510021 1.508903 2.274317 0.000000 10 H 4.246484 2.125132 2.491911 1.089384 0.000000 11 H 3.747305 2.097661 2.495704 1.090882 1.748381 12 C 4.248395 2.556918 3.659456 1.529909 2.149594 13 H 4.044599 2.848241 4.035464 2.184712 3.069084 14 H 5.257476 3.481420 4.427205 2.155873 2.462819 15 H 4.475928 2.833644 3.991915 2.170882 2.504157 16 O 2.061721 2.307704 1.945127 3.091195 3.766199 17 O 2.509342 2.374594 1.284617 3.280780 3.577654 18 H 3.936677 2.766161 2.995151 3.445132 3.174875 19 O 2.369317 1.375974 2.225563 2.468927 2.837194 20 O 3.758387 2.302364 2.912403 2.751486 2.600637 11 12 13 14 15 11 H 0.000000 12 C 2.174302 0.000000 13 H 2.541787 1.088255 0.000000 14 H 2.501588 1.089364 1.760149 0.000000 15 H 3.077886 1.088207 1.763000 1.762806 0.000000 16 O 2.728550 4.237575 4.155579 4.972380 4.869861 17 O 3.124384 4.676955 4.885833 5.396837 5.147216 18 H 4.393502 4.054451 4.705618 4.842094 3.548689 19 O 3.337918 2.992326 3.296130 4.008600 2.746825 20 O 3.786573 3.141992 3.805146 3.946781 2.586896 16 17 18 19 20 16 O 0.000000 17 O 1.394650 0.000000 18 H 4.754391 4.132016 0.000000 19 O 3.426141 3.319956 1.864282 0.000000 20 O 4.526818 4.156026 0.963684 1.424373 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 -1.314215 1.596330 -0.947957 2 1 0 -1.200531 2.229570 -0.069542 3 1 0 -0.571588 1.881896 -1.691362 4 1 0 -2.304137 1.763715 -1.369512 5 6 0 -1.152960 0.137276 -0.593804 6 1 0 -1.313419 -0.499524 -1.469664 7 6 0 0.180640 -0.317670 0.042270 8 1 0 -0.488912 -1.267043 0.635504 9 6 0 0.832124 0.521407 1.113860 10 1 0 1.425509 -0.130052 1.754370 11 1 0 0.024250 0.915325 1.732076 12 6 0 1.719700 1.650358 0.586317 13 1 0 1.161631 2.355415 -0.026670 14 1 0 2.147777 2.201056 1.423094 15 1 0 2.537997 1.253801 -0.011452 16 8 0 -2.093423 -0.190102 0.413564 17 8 0 -1.744546 -1.484650 0.797593 18 1 0 2.096467 -2.228692 -0.531534 19 8 0 0.982589 -0.798626 -0.967119 20 8 0 2.217032 -1.276832 -0.441467 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0095814 1.2554200 1.0247014 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.2826466247 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.2699509334 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.90D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts059.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.005971 0.000250 -0.003637 Ang= 0.80 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 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) = -497.811375491 A.U. after 17 cycles NFock= 17 Conv=0.79D-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 0.000002021 0.000000307 -0.000004651 2 1 0.000015181 0.000002724 -0.000009736 3 1 -0.000027477 -0.000010737 -0.000023539 4 1 -0.000019627 0.000015243 0.000029432 5 6 0.000067337 0.000028366 -0.000016234 6 1 -0.000005694 0.000027046 -0.000031733 7 6 -0.000301391 0.000259438 0.000718296 8 1 0.000119093 0.000169113 0.000034618 9 6 -0.000095722 -0.000106187 0.000072367 10 1 -0.000024489 -0.000016318 -0.000153157 11 1 -0.000014088 0.000058734 -0.000017043 12 6 -0.000071645 -0.000069750 0.000021221 13 1 0.000031802 0.000013894 -0.000024367 14 1 0.000018139 -0.000014065 -0.000013027 15 1 0.000059426 0.000068500 -0.000031585 16 8 -0.000091225 -0.000026328 -0.000044104 17 8 -0.000018486 -0.000039666 -0.000016065 18 1 -0.000037146 0.000182373 -0.000209243 19 8 0.000677999 -0.000662067 -0.000297264 20 8 -0.000284009 0.000119379 0.000015812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718296 RMS 0.000181563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000691039 RMS 0.000101198 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 --- -0.08821 0.00159 0.00245 0.00421 0.00540 Eigenvalues --- 0.00633 0.01220 0.01318 0.02729 0.02964 Eigenvalues --- 0.03365 0.03649 0.03844 0.04359 0.04450 Eigenvalues --- 0.04526 0.04606 0.04979 0.06158 0.07056 Eigenvalues --- 0.07225 0.09813 0.11015 0.11331 0.11997 Eigenvalues --- 0.12198 0.13164 0.14198 0.14966 0.15634 Eigenvalues --- 0.16235 0.16936 0.17580 0.19780 0.20655 Eigenvalues --- 0.23648 0.25518 0.26210 0.26792 0.28281 Eigenvalues --- 0.29465 0.30368 0.31656 0.32688 0.32816 Eigenvalues --- 0.32952 0.33162 0.33368 0.33460 0.33602 Eigenvalues --- 0.33933 0.34053 0.44125 0.48706 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 D26 1 0.74383 -0.58925 -0.14264 0.10594 0.07594 A19 D27 D25 A33 R6 1 -0.07592 0.07029 0.06914 -0.06620 0.06233 RFO step: Lambda0=2.280444387D-07 Lambda=-2.84240841D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00880753 RMS(Int)= 0.00023612 Iteration 2 RMS(Cart)= 0.00022235 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05757 0.00000 0.00000 -0.00004 -0.00004 2.05753 R2 2.05771 0.00000 0.00000 -0.00002 -0.00002 2.05770 R3 2.05770 0.00001 0.00000 0.00007 0.00007 2.05777 R4 2.85359 0.00002 0.00000 0.00007 0.00007 2.85366 R5 2.06870 0.00001 0.00000 0.00009 0.00009 2.06879 R6 2.92148 0.00006 0.00000 -0.00003 -0.00003 2.92145 R7 2.67677 0.00003 0.00000 0.00025 0.00025 2.67703 R8 2.46501 -0.00013 0.00000 -0.00088 -0.00088 2.46414 R9 2.85141 -0.00018 0.00000 -0.00128 -0.00128 2.85013 R10 2.60021 0.00069 0.00000 0.00259 0.00259 2.60280 R11 2.42757 0.00006 0.00000 -0.00120 -0.00120 2.42638 R12 2.05864 -0.00009 0.00000 -0.00030 -0.00030 2.05833 R13 2.06147 0.00002 0.00000 0.00005 0.00005 2.06152 R14 2.89111 0.00003 0.00000 0.00026 0.00026 2.89137 R15 2.05650 0.00000 0.00000 0.00002 0.00002 2.05652 R16 2.05860 -0.00001 0.00000 0.00000 0.00000 2.05860 R17 2.05641 0.00004 0.00000 0.00012 0.00012 2.05653 R18 2.63551 0.00001 0.00000 0.00060 0.00060 2.63611 R19 1.82110 -0.00015 0.00000 -0.00074 -0.00074 1.82035 R20 2.69168 -0.00045 0.00000 -0.00149 -0.00149 2.69018 A1 1.90398 0.00000 0.00000 0.00018 0.00018 1.90417 A2 1.89426 -0.00001 0.00000 -0.00034 -0.00034 1.89392 A3 1.94076 0.00001 0.00000 0.00040 0.00040 1.94116 A4 1.89167 -0.00001 0.00000 -0.00002 -0.00002 1.89165 A5 1.91844 0.00000 0.00000 0.00016 0.00016 1.91860 A6 1.91390 0.00001 0.00000 -0.00040 -0.00040 1.91350 A7 1.93774 -0.00003 0.00000 -0.00053 -0.00053 1.93721 A8 2.06343 0.00003 0.00000 0.00042 0.00042 2.06386 A9 1.89569 0.00000 0.00000 -0.00050 -0.00050 1.89518 A10 1.85922 0.00001 0.00000 0.00006 0.00006 1.85928 A11 1.91478 0.00000 0.00000 -0.00009 -0.00009 1.91469 A12 1.78453 -0.00001 0.00000 0.00071 0.00071 1.78524 A13 1.52930 0.00002 0.00000 0.00096 0.00095 1.53025 A14 2.09555 0.00004 0.00000 0.00177 0.00177 2.09732 A15 1.87947 -0.00005 0.00000 -0.00153 -0.00152 1.87795 A16 1.87902 -0.00002 0.00000 0.00079 0.00079 1.87981 A17 1.95884 0.00001 0.00000 -0.00125 -0.00125 1.95759 A18 2.05297 0.00000 0.00000 -0.00047 -0.00047 2.05250 A19 2.32181 0.00002 0.00000 0.00077 0.00076 2.32257 A20 1.89673 -0.00009 0.00000 -0.00168 -0.00168 1.89505 A21 1.85826 0.00002 0.00000 0.00038 0.00038 1.85864 A22 1.99978 0.00004 0.00000 0.00079 0.00079 2.00057 A23 1.86098 0.00005 0.00000 0.00123 0.00123 1.86221 A24 1.90500 0.00002 0.00000 -0.00009 -0.00009 1.90491 A25 1.93756 -0.00004 0.00000 -0.00060 -0.00060 1.93696 A26 1.95498 0.00004 0.00000 0.00039 0.00039 1.95537 A27 1.91362 -0.00002 0.00000 -0.00028 -0.00028 1.91333 A28 1.93559 0.00011 0.00000 0.00111 0.00111 1.93671 A29 1.88249 -0.00001 0.00000 -0.00005 -0.00005 1.88244 A30 1.88841 -0.00007 0.00000 -0.00058 -0.00058 1.88782 A31 1.88670 -0.00005 0.00000 -0.00066 -0.00066 1.88604 A32 1.81756 -0.00002 0.00000 0.00029 0.00029 1.81785 A33 1.62335 0.00001 0.00000 -0.00002 -0.00002 1.62333 A34 1.93022 0.00018 0.00000 0.00008 0.00008 1.93030 A35 1.76063 -0.00026 0.00000 -0.00326 -0.00326 1.75737 D1 3.09594 0.00000 0.00000 0.00798 0.00798 3.10392 D2 -1.03149 0.00002 0.00000 0.00793 0.00793 -1.02356 D3 0.98916 0.00003 0.00000 0.00874 0.00874 0.99790 D4 -1.07702 0.00001 0.00000 0.00858 0.00858 -1.06844 D5 1.07873 0.00002 0.00000 0.00853 0.00853 1.08726 D6 3.09938 0.00003 0.00000 0.00934 0.00934 3.10872 D7 1.00090 0.00001 0.00000 0.00841 0.00841 1.00931 D8 -3.12653 0.00002 0.00000 0.00836 0.00836 -3.11817 D9 -1.10588 0.00003 0.00000 0.00917 0.00917 -1.09671 D10 2.64666 -0.00001 0.00000 -0.00443 -0.00443 2.64223 D11 0.74296 0.00000 0.00000 -0.00621 -0.00621 0.73675 D12 -1.67132 0.00001 0.00000 -0.00557 -0.00557 -1.67689 D13 -1.44209 -0.00001 0.00000 -0.00478 -0.00478 -1.44687 D14 2.93739 -0.00001 0.00000 -0.00656 -0.00656 2.93083 D15 0.52310 0.00000 0.00000 -0.00592 -0.00592 0.51719 D16 0.56695 -0.00002 0.00000 -0.00455 -0.00455 0.56240 D17 -1.33675 -0.00001 0.00000 -0.00633 -0.00633 -1.34308 D18 2.53215 0.00000 0.00000 -0.00569 -0.00569 2.52646 D19 -3.00323 0.00001 0.00000 0.00265 0.00265 -3.00058 D20 1.15905 0.00004 0.00000 0.00367 0.00367 1.16271 D21 -0.80905 0.00004 0.00000 0.00329 0.00330 -0.80575 D22 -0.21795 0.00001 0.00000 0.00668 0.00668 -0.21127 D23 1.89153 0.00006 0.00000 0.00900 0.00900 1.90053 D24 -2.10552 0.00006 0.00000 0.00805 0.00805 -2.09747 D25 2.66188 0.00003 0.00000 0.00420 0.00420 2.66607 D26 0.66327 0.00000 0.00000 0.00339 0.00339 0.66666 D27 -1.48561 0.00001 0.00000 0.00335 0.00335 -1.48226 D28 0.95668 0.00001 0.00000 0.00182 0.00182 0.95850 D29 -1.04192 -0.00002 0.00000 0.00101 0.00101 -1.04091 D30 3.09238 -0.00001 0.00000 0.00098 0.00098 3.09336 D31 -1.27627 0.00000 0.00000 0.00322 0.00322 -1.27305 D32 3.00831 -0.00002 0.00000 0.00241 0.00241 3.01072 D33 0.85943 -0.00002 0.00000 0.00238 0.00238 0.86180 D34 -3.10883 -0.00003 0.00000 -0.00772 -0.00772 -3.11655 D35 -1.45464 -0.00003 0.00000 -0.00774 -0.00774 -1.46238 D36 0.73962 -0.00004 0.00000 -0.00820 -0.00820 0.73142 D37 -0.24471 0.00000 0.00000 -0.00521 -0.00521 -0.24991 D38 1.05333 0.00004 0.00000 0.00058 0.00058 1.05391 D39 -3.14064 0.00004 0.00000 0.00058 0.00058 -3.14006 D40 -1.05843 0.00003 0.00000 0.00028 0.00028 -1.05816 D41 -3.09865 -0.00003 0.00000 -0.00113 -0.00113 -3.09978 D42 -1.00943 -0.00004 0.00000 -0.00113 -0.00113 -1.01056 D43 1.07277 -0.00005 0.00000 -0.00143 -0.00143 1.07134 D44 -1.05228 0.00001 0.00000 -0.00004 -0.00003 -1.05232 D45 1.03693 0.00001 0.00000 -0.00004 -0.00004 1.03690 D46 3.11914 0.00000 0.00000 -0.00034 -0.00034 3.11880 D47 0.61547 -0.00002 0.00000 0.00016 0.00016 0.61563 D48 1.87405 0.00033 0.00000 0.05931 0.05931 1.93337 Item Value Threshold Converged? Maximum Force 0.000691 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.062620 0.001800 NO RMS Displacement 0.008830 0.001200 NO Predicted change in Energy=-1.416959D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328907 1.603472 -0.927965 2 1 0 -1.202639 2.229081 -0.045838 3 1 0 -0.602332 1.900703 -1.682560 4 1 0 -2.327706 1.768778 -1.329005 5 6 0 -1.152738 0.141964 -0.591309 6 1 0 -1.317978 -0.486205 -1.472553 7 6 0 0.190901 -0.310090 0.025366 8 1 0 -0.464974 -1.267332 0.620213 9 6 0 0.853621 0.524065 1.092950 10 1 0 1.460660 -0.130059 1.717476 11 1 0 0.053348 0.908520 1.726857 12 6 0 1.726742 1.662773 0.561870 13 1 0 1.155740 2.370199 -0.036313 14 1 0 2.164371 2.208371 1.397047 15 1 0 2.538599 1.277260 -0.051806 16 8 0 -2.080706 -0.203019 0.421943 17 8 0 -1.716408 -1.497822 0.791687 18 1 0 2.136413 -2.195154 -0.638231 19 8 0 0.981856 -0.780955 -0.999207 20 8 0 2.229089 -1.247024 -0.495442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088797 0.000000 3 H 1.088886 1.773996 0.000000 4 H 1.088925 1.767533 1.766159 0.000000 5 C 1.510093 2.157797 2.141714 2.138053 0.000000 6 H 2.159502 3.069462 2.500717 2.474895 1.094756 7 C 2.623047 2.897311 2.904106 3.535448 1.545965 8 H 3.374130 3.634925 3.918938 4.060442 1.981646 9 C 3.164277 2.903812 3.423213 4.187602 2.647302 10 H 4.217247 3.970891 4.465442 5.219036 3.497761 11 H 3.072730 2.542407 3.610882 3.968344 2.723260 12 C 3.400017 3.044879 3.243248 4.474951 3.454575 13 H 2.748888 2.362617 2.453849 3.763928 3.256091 14 H 4.239644 3.663210 4.151300 5.272889 4.384839 15 H 3.978904 3.860422 3.593534 5.055071 3.899478 16 O 2.377155 2.627723 3.322675 2.648549 1.416622 17 O 3.567266 3.854245 4.348912 3.942296 2.217949 18 H 5.149947 5.574411 5.036605 6.009849 4.035200 19 O 3.321174 3.839434 3.188717 4.190836 2.361070 20 O 4.579492 4.905325 4.397088 5.527592 3.657217 6 7 8 9 10 6 H 0.000000 7 C 2.133423 0.000000 8 H 2.391118 1.303966 0.000000 9 C 3.509742 1.508226 2.274044 0.000000 10 H 4.245462 2.123189 2.491072 1.089223 0.000000 11 H 3.749935 2.097380 2.495526 1.090908 1.749074 12 C 4.245857 2.557114 3.659581 1.530046 2.149528 13 H 4.042414 2.849328 4.036010 2.185114 3.069209 14 H 5.255673 3.481198 4.426899 2.155789 2.462953 15 H 4.472306 2.835017 3.993496 2.171847 2.504567 16 O 2.061811 2.308449 1.944908 3.096640 3.771604 17 O 2.511752 2.373980 1.283984 3.283874 3.580728 18 H 3.943275 2.789058 3.035086 3.469394 3.204780 19 O 2.366468 1.377343 2.225399 2.469137 2.834304 20 O 3.757030 2.302889 2.916003 2.748028 2.595207 11 12 13 14 15 11 H 0.000000 12 C 2.174015 0.000000 13 H 2.541760 1.088264 0.000000 14 H 2.500961 1.089366 1.760127 0.000000 15 H 3.078324 1.088269 1.762684 1.762438 0.000000 16 O 2.737244 4.242337 4.160052 4.978585 4.873771 17 O 3.130025 4.679471 4.888395 5.400256 5.149528 18 H 4.423301 4.060994 4.708129 4.851203 3.544476 19 O 3.338843 2.993931 3.299572 4.009544 2.749048 20 O 3.784024 3.136428 3.800945 3.940236 2.581593 16 17 18 19 20 16 O 0.000000 17 O 1.394969 0.000000 18 H 4.782956 4.168353 0.000000 19 O 3.425342 3.316900 1.860985 0.000000 20 O 4.528342 4.157710 0.963290 1.423583 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 -1.312812 1.597245 -0.947896 2 1 0 -1.193725 2.231072 -0.070650 3 1 0 -0.573776 1.881060 -1.695524 4 1 0 -2.304762 1.765903 -1.364244 5 6 0 -1.152509 0.138047 -0.593747 6 1 0 -1.310594 -0.498037 -1.470615 7 6 0 0.179098 -0.317689 0.045888 8 1 0 -0.492163 -1.263666 0.641593 9 6 0 0.833658 0.522546 1.113738 10 1 0 1.427090 -0.129586 1.753245 11 1 0 0.027831 0.919656 1.732630 12 6 0 1.722672 1.648996 0.582882 13 1 0 1.165325 2.354428 -0.030345 14 1 0 2.153102 2.199971 1.418271 15 1 0 2.539798 1.250952 -0.015611 16 8 0 -2.096796 -0.189286 0.410242 17 8 0 -1.747552 -1.482871 0.798320 18 1 0 2.118857 -2.224263 -0.571492 19 8 0 0.980253 -0.805218 -0.962844 20 8 0 2.216892 -1.275420 -0.437276 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113719 1.2544905 1.0236553 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.2157748276 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.2030976840 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.93D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts059.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000385 -0.000004 0.000350 Ang= 0.06 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) = -497.811390495 A.U. after 16 cycles NFock= 16 Conv=0.37D-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 -0.000000899 -0.000004317 0.000015155 2 1 -0.000006856 0.000000438 0.000000169 3 1 0.000003940 0.000000172 -0.000000257 4 1 0.000000464 -0.000004778 0.000000056 5 6 -0.000042239 -0.000022902 0.000026589 6 1 0.000010834 -0.000005386 0.000003568 7 6 0.000128942 -0.000037132 -0.000252756 8 1 -0.000034050 -0.000043930 0.000001643 9 6 0.000029652 0.000029748 -0.000017645 10 1 0.000009218 0.000004608 0.000043479 11 1 0.000000523 -0.000019336 0.000005187 12 6 0.000015320 0.000018823 -0.000009445 13 1 -0.000012861 -0.000000916 0.000003167 14 1 -0.000004414 0.000005827 0.000002318 15 1 -0.000015642 -0.000022986 0.000004473 16 8 0.000035404 0.000005239 -0.000000041 17 8 0.000035490 0.000042605 -0.000014261 18 1 0.000057246 -0.000041512 -0.000020875 19 8 -0.000310388 0.000142344 0.000106012 20 8 0.000100318 -0.000046609 0.000103464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310388 RMS 0.000065249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247765 RMS 0.000035725 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 --- -0.08851 0.00160 0.00262 0.00419 0.00467 Eigenvalues --- 0.00598 0.01221 0.01320 0.02729 0.02964 Eigenvalues --- 0.03366 0.03650 0.03846 0.04360 0.04450 Eigenvalues --- 0.04525 0.04606 0.04982 0.06156 0.07056 Eigenvalues --- 0.07226 0.09822 0.11014 0.11330 0.11997 Eigenvalues --- 0.12198 0.13167 0.14198 0.14967 0.15635 Eigenvalues --- 0.16235 0.16937 0.17600 0.19781 0.20651 Eigenvalues --- 0.23652 0.25520 0.26214 0.26822 0.28289 Eigenvalues --- 0.29463 0.30380 0.31683 0.32689 0.32818 Eigenvalues --- 0.32952 0.33162 0.33368 0.33460 0.33606 Eigenvalues --- 0.33933 0.34054 0.44146 0.48702 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 0.74357 -0.58927 -0.14213 0.10591 -0.07584 D26 D27 D25 A33 R6 1 0.07567 0.06998 0.06909 -0.06602 0.06238 RFO step: Lambda0=2.783672625D-08 Lambda=-1.51197357D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00215687 RMS(Int)= 0.00001654 Iteration 2 RMS(Cart)= 0.00001592 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05753 0.00000 0.00000 -0.00001 -0.00001 2.05752 R2 2.05770 0.00000 0.00000 0.00001 0.00001 2.05771 R3 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R4 2.85366 -0.00001 0.00000 -0.00001 -0.00001 2.85365 R5 2.06879 0.00000 0.00000 0.00001 0.00001 2.06880 R6 2.92145 -0.00001 0.00000 0.00011 0.00011 2.92156 R7 2.67703 -0.00004 0.00000 -0.00023 -0.00023 2.67679 R8 2.46414 0.00001 0.00000 -0.00050 -0.00050 2.46364 R9 2.85013 0.00004 0.00000 0.00026 0.00026 2.85039 R10 2.60280 -0.00025 0.00000 -0.00094 -0.00094 2.60186 R11 2.42638 -0.00004 0.00000 0.00066 0.00066 2.42703 R12 2.05833 0.00003 0.00000 0.00007 0.00007 2.05840 R13 2.06152 0.00000 0.00000 0.00000 0.00000 2.06151 R14 2.89137 -0.00001 0.00000 -0.00004 -0.00004 2.89133 R15 2.05652 0.00000 0.00000 0.00001 0.00001 2.05653 R16 2.05860 0.00000 0.00000 0.00000 0.00000 2.05861 R17 2.05653 -0.00001 0.00000 -0.00001 -0.00001 2.05652 R18 2.63611 -0.00002 0.00000 -0.00016 -0.00016 2.63595 R19 1.82035 0.00004 0.00000 0.00001 0.00001 1.82036 R20 2.69018 0.00020 0.00000 0.00112 0.00112 2.69131 A1 1.90417 0.00000 0.00000 0.00001 0.00001 1.90418 A2 1.89392 0.00000 0.00000 -0.00003 -0.00003 1.89389 A3 1.94116 0.00000 0.00000 -0.00001 -0.00001 1.94115 A4 1.89165 0.00000 0.00000 0.00001 0.00001 1.89166 A5 1.91860 0.00000 0.00000 0.00004 0.00004 1.91864 A6 1.91350 0.00000 0.00000 -0.00003 -0.00003 1.91347 A7 1.93721 0.00001 0.00000 0.00005 0.00005 1.93726 A8 2.06386 0.00000 0.00000 0.00003 0.00003 2.06389 A9 1.89518 -0.00001 0.00000 -0.00005 -0.00005 1.89513 A10 1.85928 -0.00001 0.00000 -0.00005 -0.00005 1.85922 A11 1.91469 0.00001 0.00000 0.00015 0.00015 1.91484 A12 1.78524 0.00000 0.00000 -0.00012 -0.00012 1.78512 A13 1.53025 0.00000 0.00000 0.00013 0.00013 1.53038 A14 2.09732 -0.00002 0.00000 -0.00039 -0.00039 2.09693 A15 1.87795 0.00002 0.00000 0.00026 0.00026 1.87820 A16 1.87981 0.00000 0.00000 -0.00020 -0.00020 1.87960 A17 1.95759 -0.00001 0.00000 0.00009 0.00009 1.95769 A18 2.05250 0.00000 0.00000 0.00011 0.00011 2.05261 A19 2.32257 -0.00002 0.00000 -0.00032 -0.00032 2.32225 A20 1.89505 0.00003 0.00000 0.00016 0.00016 1.89520 A21 1.85864 -0.00001 0.00000 -0.00015 -0.00015 1.85849 A22 2.00057 -0.00003 0.00000 -0.00008 -0.00008 2.00049 A23 1.86221 -0.00002 0.00000 -0.00021 -0.00021 1.86200 A24 1.90491 0.00000 0.00000 0.00010 0.00010 1.90501 A25 1.93696 0.00002 0.00000 0.00016 0.00016 1.93712 A26 1.95537 -0.00001 0.00000 -0.00005 -0.00005 1.95532 A27 1.91333 0.00001 0.00000 0.00007 0.00007 1.91340 A28 1.93671 -0.00004 0.00000 -0.00024 -0.00024 1.93646 A29 1.88244 0.00000 0.00000 0.00002 0.00002 1.88246 A30 1.88782 0.00002 0.00000 0.00010 0.00010 1.88793 A31 1.88604 0.00002 0.00000 0.00012 0.00012 1.88616 A32 1.81785 -0.00001 0.00000 -0.00003 -0.00003 1.81782 A33 1.62333 0.00002 0.00000 0.00003 0.00003 1.62336 A34 1.93030 -0.00005 0.00000 -0.00057 -0.00057 1.92973 A35 1.75737 0.00009 0.00000 -0.00038 -0.00038 1.75699 D1 3.10392 0.00000 0.00000 -0.00038 -0.00038 3.10354 D2 -1.02356 0.00000 0.00000 -0.00039 -0.00039 -1.02395 D3 0.99790 -0.00001 0.00000 -0.00057 -0.00057 0.99733 D4 -1.06844 0.00000 0.00000 -0.00035 -0.00035 -1.06879 D5 1.08726 0.00000 0.00000 -0.00035 -0.00035 1.08691 D6 3.10872 -0.00001 0.00000 -0.00053 -0.00053 3.10819 D7 1.00931 0.00000 0.00000 -0.00033 -0.00033 1.00898 D8 -3.11817 0.00000 0.00000 -0.00034 -0.00034 -3.11850 D9 -1.09671 -0.00001 0.00000 -0.00051 -0.00051 -1.09722 D10 2.64223 0.00000 0.00000 0.00025 0.00025 2.64248 D11 0.73675 0.00000 0.00000 0.00047 0.00047 0.73723 D12 -1.67689 -0.00001 0.00000 0.00041 0.00041 -1.67648 D13 -1.44687 0.00000 0.00000 0.00029 0.00029 -1.44658 D14 2.93083 0.00000 0.00000 0.00051 0.00051 2.93135 D15 0.51719 0.00000 0.00000 0.00045 0.00045 0.51764 D16 0.56240 0.00001 0.00000 0.00039 0.00039 0.56279 D17 -1.34308 0.00001 0.00000 0.00061 0.00061 -1.34247 D18 2.52646 0.00000 0.00000 0.00055 0.00055 2.52701 D19 -3.00058 0.00000 0.00000 -0.00028 -0.00028 -3.00086 D20 1.16271 -0.00001 0.00000 -0.00040 -0.00040 1.16232 D21 -0.80575 -0.00001 0.00000 -0.00034 -0.00034 -0.80609 D22 -0.21127 0.00000 0.00000 -0.00035 -0.00035 -0.21162 D23 1.90053 -0.00002 0.00000 -0.00075 -0.00075 1.89979 D24 -2.09747 -0.00002 0.00000 -0.00069 -0.00069 -2.09817 D25 2.66607 -0.00001 0.00000 -0.00050 -0.00050 2.66558 D26 0.66666 0.00000 0.00000 -0.00026 -0.00026 0.66640 D27 -1.48226 -0.00001 0.00000 -0.00030 -0.00030 -1.48256 D28 0.95850 0.00000 0.00000 -0.00037 -0.00037 0.95813 D29 -1.04091 0.00000 0.00000 -0.00013 -0.00013 -1.04104 D30 3.09336 0.00000 0.00000 -0.00018 -0.00018 3.09318 D31 -1.27305 0.00000 0.00000 -0.00041 -0.00041 -1.27346 D32 3.01072 0.00001 0.00000 -0.00017 -0.00017 3.01055 D33 0.86180 0.00001 0.00000 -0.00021 -0.00021 0.86159 D34 -3.11655 0.00000 0.00000 0.00007 0.00007 -3.11649 D35 -1.46238 0.00001 0.00000 0.00036 0.00036 -1.46202 D36 0.73142 0.00001 0.00000 0.00025 0.00025 0.73168 D37 -0.24991 0.00000 0.00000 0.00019 0.00019 -0.24972 D38 1.05391 -0.00001 0.00000 -0.00017 -0.00017 1.05374 D39 -3.14006 -0.00001 0.00000 -0.00014 -0.00014 -3.14020 D40 -1.05816 -0.00001 0.00000 -0.00010 -0.00010 -1.05825 D41 -3.09978 0.00001 0.00000 0.00006 0.00006 -3.09972 D42 -1.01056 0.00001 0.00000 0.00009 0.00009 -1.01047 D43 1.07134 0.00001 0.00000 0.00013 0.00013 1.07147 D44 -1.05232 0.00000 0.00000 -0.00004 -0.00004 -1.05235 D45 1.03690 0.00000 0.00000 0.00000 0.00000 1.03690 D46 3.11880 0.00000 0.00000 0.00004 0.00004 3.11884 D47 0.61563 0.00001 0.00000 0.00018 0.00018 0.61581 D48 1.93337 0.00007 0.00000 0.01414 0.01414 1.94751 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.017085 0.001800 NO RMS Displacement 0.002157 0.001200 NO Predicted change in Energy=-7.420684D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328580 1.603301 -0.928425 2 1 0 -1.202378 2.229360 -0.046612 3 1 0 -0.601722 1.899913 -1.683003 4 1 0 -2.327231 1.768675 -1.329801 5 6 0 -1.152968 0.141933 -0.590896 6 1 0 -1.318514 -0.486754 -1.471722 7 6 0 0.190574 -0.310345 0.025971 8 1 0 -0.465337 -1.267008 0.621135 9 6 0 0.853047 0.524313 1.093506 10 1 0 1.459612 -0.129515 1.718865 11 1 0 0.052467 0.909123 1.726806 12 6 0 1.726558 1.662542 0.562105 13 1 0 1.155893 2.369602 -0.036836 14 1 0 2.163896 2.208679 1.397086 15 1 0 2.538542 1.276279 -0.050918 16 8 0 -2.080778 -0.201904 0.422717 17 8 0 -1.717231 -1.496696 0.792926 18 1 0 2.141013 -2.194577 -0.647272 19 8 0 0.981424 -0.781563 -0.997849 20 8 0 2.228664 -1.247829 -0.492603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088794 0.000000 3 H 1.088893 1.774007 0.000000 4 H 1.088923 1.767511 1.766170 0.000000 5 C 1.510088 2.157786 2.141743 2.138028 0.000000 6 H 2.159538 3.069479 2.500922 2.474795 1.094764 7 C 2.623118 2.897531 2.904061 3.535503 1.546022 8 H 3.374167 3.635067 3.918806 4.060563 1.981658 9 C 3.164162 2.903761 3.423103 4.187484 2.647172 10 H 4.217205 3.970818 4.465466 5.218972 3.497750 11 H 3.072365 2.542179 3.610599 3.967951 2.722755 12 C 3.399862 3.044747 3.243107 4.474793 3.454466 13 H 2.748591 2.362457 2.453504 3.763644 3.255815 14 H 4.239325 3.662853 4.151016 5.272545 4.384643 15 H 3.978894 3.860423 3.593589 5.055071 3.899431 16 O 2.377006 2.627338 3.322544 2.648630 1.416498 17 O 3.567084 3.854010 4.348740 3.942172 2.217760 18 H 5.151797 5.577659 5.035890 6.011524 4.038907 19 O 3.320921 3.839206 3.188433 4.190597 2.360950 20 O 4.579615 4.905283 4.397319 5.527782 3.657394 6 7 8 9 10 6 H 0.000000 7 C 2.133437 0.000000 8 H 2.390975 1.303704 0.000000 9 C 3.509748 1.508362 2.273786 0.000000 10 H 4.245639 2.123452 2.490849 1.089259 0.000000 11 H 3.749486 2.097383 2.495230 1.090906 1.748968 12 C 4.245985 2.557141 3.659256 1.530024 2.149610 13 H 4.042321 2.849193 4.035622 2.185058 3.069254 14 H 5.255721 3.481298 4.426665 2.155823 2.463069 15 H 4.472567 2.834827 3.992901 2.171648 2.504492 16 O 2.061816 2.308291 1.945114 3.095914 3.770889 17 O 2.511492 2.373893 1.284332 3.283468 3.580346 18 H 3.945213 2.794244 3.043403 3.475849 3.213626 19 O 2.366682 1.376843 2.224833 2.468918 2.834496 20 O 3.757710 2.302522 2.915205 2.747463 2.594737 11 12 13 14 15 11 H 0.000000 12 C 2.174109 0.000000 13 H 2.541846 1.088266 0.000000 14 H 2.501139 1.089368 1.760142 0.000000 15 H 3.078259 1.088262 1.762746 1.762511 0.000000 16 O 2.736012 4.241627 4.159312 4.977707 4.873139 17 O 3.129206 4.679076 4.887904 5.399811 5.149085 18 H 4.430714 4.063464 4.709016 4.854749 3.544081 19 O 3.338431 2.993715 3.299065 4.009426 2.748820 20 O 3.783392 3.136046 3.800575 3.939869 2.581130 16 17 18 19 20 16 O 0.000000 17 O 1.394886 0.000000 18 H 4.789483 4.176991 0.000000 19 O 3.425069 3.316780 1.861225 0.000000 20 O 4.528031 4.157476 0.963295 1.424178 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 -1.313253 1.596505 -0.948473 2 1 0 -1.194531 2.230599 -0.071374 3 1 0 -0.574166 1.880350 -1.696051 4 1 0 -2.305182 1.764759 -1.365030 5 6 0 -1.152628 0.137452 -0.593891 6 1 0 -1.310721 -0.498984 -1.470511 7 6 0 0.179197 -0.317901 0.045703 8 1 0 -0.491494 -1.263863 0.641499 9 6 0 0.833102 0.522919 1.113685 10 1 0 1.426486 -0.128738 1.753782 11 1 0 0.026792 0.919726 1.732138 12 6 0 1.721798 1.649562 0.582772 13 1 0 1.164331 2.354464 -0.030959 14 1 0 2.151684 2.201090 1.418079 15 1 0 2.539226 1.251428 -0.015238 16 8 0 -2.096482 -0.189578 0.410428 17 8 0 -1.747200 -1.483047 0.798563 18 1 0 2.125097 -2.222451 -0.581962 19 8 0 0.980443 -0.805012 -0.962477 20 8 0 2.217387 -1.274815 -0.435657 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115850 1.2545198 1.0237485 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.2261175722 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.2134432535 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.93D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts059.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000075 0.000046 -0.000184 Ang= 0.02 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) = -497.811391284 A.U. after 11 cycles NFock= 11 Conv=0.91D-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 0.000000564 -0.000000088 -0.000004089 2 1 -0.000002580 -0.000000472 0.000001354 3 1 -0.000000711 0.000000138 0.000002540 4 1 -0.000000769 -0.000002018 -0.000001606 5 6 0.000012511 0.000003856 -0.000007305 6 1 -0.000005059 -0.000003559 0.000004483 7 6 -0.000006944 0.000013427 0.000005704 8 1 0.000001293 -0.000009939 -0.000005859 9 6 0.000003535 0.000001245 -0.000005714 10 1 0.000001179 0.000002268 0.000004293 11 1 0.000003007 -0.000000600 0.000001108 12 6 0.000002182 0.000004872 -0.000001465 13 1 -0.000001853 0.000000739 0.000000149 14 1 -0.000000153 0.000002045 -0.000001701 15 1 -0.000001891 -0.000000153 -0.000001662 16 8 -0.000002308 -0.000001722 0.000006087 17 8 -0.000006535 -0.000009477 0.000013658 18 1 -0.000004786 0.000006720 -0.000005863 19 8 0.000068803 -0.000031844 0.000012127 20 8 -0.000059484 0.000024562 -0.000016241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068803 RMS 0.000013914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074806 RMS 0.000008110 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 --- -0.08856 0.00159 0.00250 0.00404 0.00431 Eigenvalues --- 0.00591 0.01221 0.01318 0.02729 0.02963 Eigenvalues --- 0.03366 0.03650 0.03846 0.04360 0.04450 Eigenvalues --- 0.04525 0.04606 0.04985 0.06157 0.07057 Eigenvalues --- 0.07225 0.09828 0.11013 0.11329 0.11997 Eigenvalues --- 0.12198 0.13171 0.14198 0.14968 0.15641 Eigenvalues --- 0.16237 0.16938 0.17620 0.19780 0.20655 Eigenvalues --- 0.23655 0.25519 0.26227 0.26872 0.28295 Eigenvalues --- 0.29474 0.30405 0.31731 0.32692 0.32818 Eigenvalues --- 0.32952 0.33162 0.33368 0.33460 0.33606 Eigenvalues --- 0.33932 0.34055 0.44159 0.48704 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 0.74349 -0.58924 -0.14202 0.10598 -0.07584 D26 D27 D25 A33 R6 1 0.07563 0.06987 0.06906 -0.06606 0.06244 RFO step: Lambda0=2.675765165D-11 Lambda=-6.43490561D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052612 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R2 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 R3 2.05777 0.00000 0.00000 0.00000 0.00000 2.05776 R4 2.85365 0.00000 0.00000 0.00001 0.00001 2.85366 R5 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 R6 2.92156 0.00000 0.00000 -0.00007 -0.00007 2.92149 R7 2.67679 0.00001 0.00000 0.00006 0.00006 2.67685 R8 2.46364 0.00001 0.00000 0.00007 0.00007 2.46372 R9 2.85039 0.00001 0.00000 0.00001 0.00001 2.85040 R10 2.60186 0.00001 0.00000 0.00006 0.00006 2.60192 R11 2.42703 0.00001 0.00000 0.00008 0.00008 2.42712 R12 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R13 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R14 2.89133 0.00000 0.00000 0.00001 0.00001 2.89134 R15 2.05653 0.00000 0.00000 0.00000 0.00000 2.05652 R16 2.05861 0.00000 0.00000 0.00000 0.00000 2.05861 R17 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R18 2.63595 0.00001 0.00000 0.00005 0.00005 2.63600 R19 1.82036 0.00000 0.00000 -0.00002 -0.00002 1.82034 R20 2.69131 -0.00007 0.00000 -0.00032 -0.00032 2.69099 A1 1.90418 0.00000 0.00000 -0.00002 -0.00002 1.90416 A2 1.89389 0.00000 0.00000 0.00002 0.00002 1.89391 A3 1.94115 0.00000 0.00000 -0.00005 -0.00005 1.94110 A4 1.89166 0.00000 0.00000 0.00000 0.00000 1.89166 A5 1.91864 0.00000 0.00000 -0.00001 -0.00001 1.91863 A6 1.91347 0.00000 0.00000 0.00005 0.00005 1.91352 A7 1.93726 0.00000 0.00000 0.00001 0.00001 1.93727 A8 2.06389 0.00000 0.00000 0.00001 0.00001 2.06390 A9 1.89513 0.00000 0.00000 0.00005 0.00005 1.89518 A10 1.85922 0.00000 0.00000 0.00002 0.00002 1.85925 A11 1.91484 0.00000 0.00000 -0.00006 -0.00006 1.91478 A12 1.78512 0.00000 0.00000 -0.00004 -0.00004 1.78508 A13 1.53038 0.00000 0.00000 -0.00003 -0.00003 1.53036 A14 2.09693 0.00000 0.00000 0.00002 0.00002 2.09694 A15 1.87820 0.00000 0.00000 0.00001 0.00001 1.87822 A16 1.87960 0.00000 0.00000 -0.00002 -0.00002 1.87959 A17 1.95769 0.00000 0.00000 0.00006 0.00006 1.95775 A18 2.05261 0.00000 0.00000 -0.00004 -0.00004 2.05257 A19 2.32225 0.00000 0.00000 -0.00004 -0.00004 2.32221 A20 1.89520 0.00000 0.00000 0.00000 0.00000 1.89520 A21 1.85849 0.00000 0.00000 0.00000 0.00000 1.85848 A22 2.00049 0.00000 0.00000 0.00005 0.00005 2.00054 A23 1.86200 0.00000 0.00000 -0.00003 -0.00003 1.86197 A24 1.90501 0.00000 0.00000 0.00001 0.00001 1.90502 A25 1.93712 0.00000 0.00000 -0.00002 -0.00002 1.93710 A26 1.95532 0.00000 0.00000 -0.00001 -0.00001 1.95531 A27 1.91340 0.00000 0.00000 -0.00001 -0.00001 1.91339 A28 1.93646 0.00000 0.00000 0.00001 0.00001 1.93647 A29 1.88246 0.00000 0.00000 -0.00001 -0.00001 1.88245 A30 1.88793 0.00000 0.00000 0.00002 0.00002 1.88794 A31 1.88616 0.00000 0.00000 0.00000 0.00000 1.88616 A32 1.81782 0.00000 0.00000 0.00001 0.00001 1.81783 A33 1.62336 -0.00001 0.00000 0.00001 0.00001 1.62337 A34 1.92973 -0.00001 0.00000 -0.00002 -0.00002 1.92971 A35 1.75699 -0.00002 0.00000 -0.00007 -0.00007 1.75692 D1 3.10354 0.00000 0.00000 -0.00085 -0.00085 3.10269 D2 -1.02395 0.00000 0.00000 -0.00080 -0.00080 -1.02475 D3 0.99733 0.00000 0.00000 -0.00081 -0.00081 0.99652 D4 -1.06879 0.00000 0.00000 -0.00091 -0.00091 -1.06970 D5 1.08691 0.00000 0.00000 -0.00086 -0.00086 1.08605 D6 3.10819 0.00000 0.00000 -0.00087 -0.00087 3.10731 D7 1.00898 0.00000 0.00000 -0.00088 -0.00088 1.00810 D8 -3.11850 0.00000 0.00000 -0.00083 -0.00083 -3.11933 D9 -1.09722 0.00000 0.00000 -0.00084 -0.00084 -1.09807 D10 2.64248 0.00000 0.00000 0.00037 0.00037 2.64285 D11 0.73723 0.00000 0.00000 0.00040 0.00040 0.73763 D12 -1.67648 0.00000 0.00000 0.00042 0.00042 -1.67606 D13 -1.44658 0.00000 0.00000 0.00041 0.00041 -1.44617 D14 2.93135 0.00000 0.00000 0.00045 0.00045 2.93179 D15 0.51764 0.00000 0.00000 0.00047 0.00047 0.51811 D16 0.56279 0.00000 0.00000 0.00033 0.00033 0.56313 D17 -1.34247 0.00000 0.00000 0.00037 0.00037 -1.34210 D18 2.52701 0.00000 0.00000 0.00039 0.00039 2.52740 D19 -3.00086 0.00000 0.00000 -0.00014 -0.00014 -3.00100 D20 1.16232 0.00000 0.00000 -0.00015 -0.00015 1.16217 D21 -0.80609 0.00000 0.00000 -0.00013 -0.00013 -0.80622 D22 -0.21162 0.00000 0.00000 -0.00064 -0.00064 -0.21226 D23 1.89979 0.00000 0.00000 -0.00063 -0.00063 1.89915 D24 -2.09817 0.00000 0.00000 -0.00065 -0.00065 -2.09882 D25 2.66558 0.00000 0.00000 0.00008 0.00008 2.66566 D26 0.66640 0.00000 0.00000 0.00012 0.00012 0.66652 D27 -1.48256 0.00000 0.00000 0.00012 0.00012 -1.48244 D28 0.95813 0.00000 0.00000 0.00012 0.00012 0.95825 D29 -1.04104 0.00000 0.00000 0.00016 0.00016 -1.04088 D30 3.09318 0.00000 0.00000 0.00016 0.00016 3.09334 D31 -1.27346 0.00000 0.00000 0.00008 0.00008 -1.27338 D32 3.01055 0.00000 0.00000 0.00012 0.00012 3.01068 D33 0.86159 0.00000 0.00000 0.00012 0.00012 0.86172 D34 -3.11649 0.00000 0.00000 -0.00012 -0.00012 -3.11660 D35 -1.46202 0.00000 0.00000 -0.00012 -0.00012 -1.46214 D36 0.73168 0.00000 0.00000 -0.00012 -0.00012 0.73155 D37 -0.24972 0.00000 0.00000 0.00059 0.00059 -0.24913 D38 1.05374 0.00000 0.00000 0.00037 0.00037 1.05411 D39 -3.14020 0.00000 0.00000 0.00035 0.00035 -3.13985 D40 -1.05825 0.00000 0.00000 0.00034 0.00034 -1.05791 D41 -3.09972 0.00000 0.00000 0.00040 0.00040 -3.09932 D42 -1.01047 0.00000 0.00000 0.00038 0.00038 -1.01009 D43 1.07147 0.00000 0.00000 0.00038 0.00038 1.07185 D44 -1.05235 0.00000 0.00000 0.00036 0.00036 -1.05200 D45 1.03690 0.00000 0.00000 0.00033 0.00033 1.03723 D46 3.11884 0.00000 0.00000 0.00033 0.00033 3.11917 D47 0.61581 0.00000 0.00000 -0.00018 -0.00018 0.61563 D48 1.94751 0.00001 0.00000 0.00198 0.00198 1.94948 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003014 0.001800 NO RMS Displacement 0.000526 0.001200 YES Predicted change in Energy=-3.216116D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328412 1.603181 -0.928767 2 1 0 -1.202766 2.229433 -0.047007 3 1 0 -0.601026 1.899597 -1.682913 4 1 0 -2.326781 1.768498 -1.330861 5 6 0 -1.153015 0.141898 -0.590739 6 1 0 -1.318839 -0.487087 -1.471299 7 6 0 0.190490 -0.310400 0.026097 8 1 0 -0.465495 -1.267034 0.621312 9 6 0 0.853020 0.524231 1.093624 10 1 0 1.459639 -0.129614 1.718917 11 1 0 0.052475 0.908961 1.727014 12 6 0 1.726447 1.662559 0.562277 13 1 0 1.155632 2.369844 -0.036254 14 1 0 2.164084 2.208413 1.397287 15 1 0 2.538212 1.276424 -0.051117 16 8 0 -2.080737 -0.201477 0.423153 17 8 0 -1.717443 -1.496297 0.793613 18 1 0 2.141615 -2.194252 -0.648867 19 8 0 0.981359 -0.781634 -0.997747 20 8 0 2.228493 -1.247718 -0.492545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088797 0.000000 3 H 1.088893 1.773999 0.000000 4 H 1.088922 1.767527 1.766171 0.000000 5 C 1.510091 2.157758 2.141738 2.138068 0.000000 6 H 2.159550 3.069456 2.501259 2.474537 1.094763 7 C 2.623094 2.897802 2.903670 3.535506 1.545984 8 H 3.374242 3.635313 3.918594 4.060766 1.981626 9 C 3.164308 2.904308 3.422724 4.187775 2.647155 10 H 4.217350 3.971397 4.465029 5.219286 3.497740 11 H 3.072778 2.542917 3.610544 3.968660 2.722787 12 C 3.399838 3.045137 3.242560 4.474802 3.454440 13 H 2.748604 2.362598 2.453256 3.763619 3.255925 14 H 4.239618 3.663620 4.150763 5.272968 4.384733 15 H 3.978419 3.860461 3.592481 5.054507 3.899167 16 O 2.377072 2.627015 3.322585 2.649132 1.416528 17 O 3.567170 3.853907 4.348754 3.942533 2.217812 18 H 5.151692 5.578182 5.034971 6.011245 4.039253 19 O 3.320714 3.839379 3.187851 4.190218 2.360957 20 O 4.579245 4.905367 4.396447 5.527283 3.657222 6 7 8 9 10 6 H 0.000000 7 C 2.133421 0.000000 8 H 2.390718 1.303743 0.000000 9 C 3.509781 1.508366 2.273805 0.000000 10 H 4.245609 2.123455 2.490903 1.089262 0.000000 11 H 3.749487 2.097381 2.495160 1.090904 1.748947 12 C 4.246195 2.557190 3.659318 1.530031 2.149625 13 H 4.042822 2.849403 4.035756 2.185059 3.069256 14 H 5.255974 3.481330 4.426687 2.155823 2.462938 15 H 4.472553 2.834744 3.992944 2.171659 2.504653 16 O 2.061798 2.308243 1.945170 3.095660 3.770733 17 O 2.511417 2.373950 1.284376 3.283263 3.580203 18 H 3.945319 2.794882 3.044685 3.476623 3.214688 19 O 2.366837 1.376877 2.224939 2.468924 2.834456 20 O 3.757669 2.302392 2.915240 2.747301 2.594582 11 12 13 14 15 11 H 0.000000 12 C 2.174098 0.000000 13 H 2.541702 1.088265 0.000000 14 H 2.501238 1.089369 1.760135 0.000000 15 H 3.078258 1.088263 1.762758 1.762512 0.000000 16 O 2.735638 4.241301 4.158946 4.977451 4.872762 17 O 3.128755 4.678917 4.887768 5.399588 5.148995 18 H 4.431619 4.063771 4.709398 4.854968 3.544036 19 O 3.338451 2.993812 3.299492 4.009414 2.748727 20 O 3.783221 3.135987 3.800788 3.939601 2.581100 16 17 18 19 20 16 O 0.000000 17 O 1.394913 0.000000 18 H 4.790473 4.178542 0.000000 19 O 3.425196 3.317114 1.861022 0.000000 20 O 4.527978 4.157692 0.963282 1.424011 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 -1.313013 1.596317 -0.948973 2 1 0 -1.194981 2.230544 -0.071873 3 1 0 -0.573337 1.880066 -1.696002 4 1 0 -2.304615 1.764482 -1.366342 5 6 0 -1.152570 0.137337 -0.593992 6 1 0 -1.310812 -0.499333 -1.470415 7 6 0 0.179171 -0.318014 0.045686 8 1 0 -0.491611 -1.264030 0.641381 9 6 0 0.832964 0.522731 1.113802 10 1 0 1.426366 -0.128963 1.753849 11 1 0 0.026595 0.919365 1.732286 12 6 0 1.721574 1.649564 0.583131 13 1 0 1.163985 2.354714 -0.030202 14 1 0 2.151632 2.200766 1.418565 15 1 0 2.538880 1.251649 -0.015193 16 8 0 -2.096432 -0.189361 0.410470 17 8 0 -1.747380 -1.482864 0.798790 18 1 0 2.125959 -2.222049 -0.583623 19 8 0 0.980577 -0.805016 -0.962465 20 8 0 2.217383 -1.274611 -0.435589 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115655 1.2544549 1.0238376 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.2285101849 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.2158362415 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.93D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts059.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000038 -0.000003 Ang= 0.00 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) = -497.811391298 A.U. after 12 cycles NFock= 12 Conv=0.51D-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 0.000000123 -0.000001455 0.000000692 2 1 -0.000000268 -0.000000391 0.000000222 3 1 -0.000002146 -0.000001089 -0.000000186 4 1 -0.000001460 -0.000001875 0.000001821 5 6 -0.000006725 -0.000003961 0.000004536 6 1 0.000000592 -0.000000892 0.000000849 7 6 0.000004605 -0.000006426 -0.000009530 8 1 0.000000624 0.000000861 0.000002099 9 6 0.000001523 0.000001289 0.000000154 10 1 0.000001857 0.000001379 -0.000000147 11 1 0.000000878 0.000000003 -0.000000271 12 6 -0.000000528 0.000000881 -0.000001700 13 1 -0.000001967 0.000000628 -0.000001109 14 1 -0.000000342 0.000001441 -0.000001923 15 1 -0.000000939 0.000001024 -0.000001578 16 8 0.000004296 -0.000004016 0.000000116 17 8 0.000004558 0.000006745 -0.000002579 18 1 0.000003316 -0.000001160 0.000002324 19 8 -0.000033344 0.000017107 -0.000000777 20 8 0.000025346 -0.000010093 0.000006989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033344 RMS 0.000006600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031656 RMS 0.000003605 Search for a saddle point. Step number 7 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 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08854 0.00118 0.00240 0.00407 0.00429 Eigenvalues --- 0.00600 0.01224 0.01320 0.02729 0.02966 Eigenvalues --- 0.03367 0.03650 0.03850 0.04361 0.04450 Eigenvalues --- 0.04525 0.04606 0.04989 0.06154 0.07057 Eigenvalues --- 0.07225 0.09834 0.11013 0.11329 0.11997 Eigenvalues --- 0.12198 0.13176 0.14199 0.14968 0.15648 Eigenvalues --- 0.16238 0.16941 0.17636 0.19780 0.20658 Eigenvalues --- 0.23658 0.25531 0.26239 0.26899 0.28298 Eigenvalues --- 0.29476 0.30419 0.31783 0.32695 0.32821 Eigenvalues --- 0.32953 0.33162 0.33369 0.33461 0.33612 Eigenvalues --- 0.33933 0.34055 0.44143 0.48702 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 0.74378 -0.58878 -0.14171 0.10606 -0.07581 D26 D27 D25 A33 R6 1 0.07570 0.06989 0.06901 -0.06629 0.06224 RFO step: Lambda0=1.315447751D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010121 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R2 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 R3 2.05776 0.00000 0.00000 0.00000 0.00000 2.05776 R4 2.85366 0.00000 0.00000 0.00000 0.00000 2.85366 R5 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 R6 2.92149 0.00000 0.00000 0.00002 0.00002 2.92150 R7 2.67685 -0.00001 0.00000 -0.00002 -0.00002 2.67682 R8 2.46372 0.00000 0.00000 -0.00001 -0.00001 2.46370 R9 2.85040 0.00000 0.00000 0.00001 0.00001 2.85041 R10 2.60192 -0.00001 0.00000 -0.00004 -0.00004 2.60188 R11 2.42712 0.00000 0.00000 -0.00002 -0.00002 2.42710 R12 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R13 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R14 2.89134 0.00000 0.00000 0.00000 0.00000 2.89134 R15 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R16 2.05861 0.00000 0.00000 0.00000 0.00000 2.05861 R17 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R18 2.63600 -0.00001 0.00000 -0.00003 -0.00003 2.63598 R19 1.82034 0.00000 0.00000 0.00001 0.00001 1.82035 R20 2.69099 0.00003 0.00000 0.00012 0.00012 2.69111 A1 1.90416 0.00000 0.00000 0.00000 0.00000 1.90416 A2 1.89391 0.00000 0.00000 0.00000 0.00000 1.89391 A3 1.94110 0.00000 0.00000 0.00000 0.00000 1.94111 A4 1.89166 0.00000 0.00000 0.00000 0.00000 1.89166 A5 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A6 1.91352 0.00000 0.00000 0.00000 0.00000 1.91352 A7 1.93727 0.00000 0.00000 0.00000 0.00000 1.93727 A8 2.06390 0.00000 0.00000 -0.00001 -0.00001 2.06388 A9 1.89518 0.00000 0.00000 0.00001 0.00001 1.89518 A10 1.85925 0.00000 0.00000 0.00000 0.00000 1.85924 A11 1.91478 0.00000 0.00000 0.00001 0.00001 1.91479 A12 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A13 1.53036 0.00000 0.00000 0.00000 0.00000 1.53035 A14 2.09694 0.00000 0.00000 -0.00001 -0.00001 2.09694 A15 1.87822 0.00000 0.00000 0.00000 0.00000 1.87822 A16 1.87959 0.00000 0.00000 -0.00001 -0.00001 1.87957 A17 1.95775 0.00000 0.00000 0.00001 0.00001 1.95776 A18 2.05257 0.00000 0.00000 0.00001 0.00001 2.05258 A19 2.32221 0.00000 0.00000 0.00000 0.00000 2.32221 A20 1.89520 0.00000 0.00000 0.00000 0.00000 1.89520 A21 1.85848 0.00000 0.00000 0.00000 0.00000 1.85849 A22 2.00054 0.00000 0.00000 -0.00001 -0.00001 2.00053 A23 1.86197 0.00000 0.00000 0.00000 0.00000 1.86197 A24 1.90502 0.00000 0.00000 0.00000 0.00000 1.90502 A25 1.93710 0.00000 0.00000 0.00000 0.00000 1.93710 A26 1.95531 0.00000 0.00000 0.00000 0.00000 1.95531 A27 1.91339 0.00000 0.00000 0.00000 0.00000 1.91340 A28 1.93647 0.00000 0.00000 0.00000 0.00000 1.93646 A29 1.88245 0.00000 0.00000 0.00000 0.00000 1.88245 A30 1.88794 0.00000 0.00000 0.00000 0.00000 1.88795 A31 1.88616 0.00000 0.00000 0.00000 0.00000 1.88616 A32 1.81783 0.00000 0.00000 -0.00001 -0.00001 1.81783 A33 1.62337 0.00000 0.00000 0.00001 0.00001 1.62337 A34 1.92971 0.00000 0.00000 0.00000 0.00000 1.92971 A35 1.75692 0.00001 0.00000 0.00001 0.00001 1.75694 D1 3.10269 0.00000 0.00000 0.00006 0.00006 3.10275 D2 -1.02475 0.00000 0.00000 0.00005 0.00005 -1.02470 D3 0.99652 0.00000 0.00000 0.00004 0.00004 0.99656 D4 -1.06970 0.00000 0.00000 0.00007 0.00007 -1.06963 D5 1.08605 0.00000 0.00000 0.00005 0.00005 1.08610 D6 3.10731 0.00000 0.00000 0.00005 0.00005 3.10736 D7 1.00810 0.00000 0.00000 0.00007 0.00007 1.00817 D8 -3.11933 0.00000 0.00000 0.00005 0.00005 -3.11928 D9 -1.09807 0.00000 0.00000 0.00005 0.00005 -1.09802 D10 2.64285 0.00000 0.00000 -0.00002 -0.00002 2.64283 D11 0.73763 0.00000 0.00000 0.00000 0.00000 0.73763 D12 -1.67606 0.00000 0.00000 -0.00001 -0.00001 -1.67606 D13 -1.44617 0.00000 0.00000 -0.00003 -0.00003 -1.44620 D14 2.93179 0.00000 0.00000 -0.00001 -0.00001 2.93178 D15 0.51811 0.00000 0.00000 -0.00002 -0.00002 0.51809 D16 0.56313 0.00000 0.00000 -0.00002 -0.00002 0.56311 D17 -1.34210 0.00000 0.00000 0.00000 0.00000 -1.34210 D18 2.52740 0.00000 0.00000 -0.00001 -0.00001 2.52739 D19 -3.00100 0.00000 0.00000 0.00001 0.00001 -3.00098 D20 1.16217 0.00000 0.00000 0.00000 0.00000 1.16217 D21 -0.80622 0.00000 0.00000 0.00000 0.00000 -0.80622 D22 -0.21226 0.00000 0.00000 0.00005 0.00005 -0.21220 D23 1.89915 0.00000 0.00000 0.00004 0.00004 1.89920 D24 -2.09882 0.00000 0.00000 0.00005 0.00005 -2.09876 D25 2.66566 0.00000 0.00000 0.00005 0.00005 2.66571 D26 0.66652 0.00000 0.00000 0.00005 0.00005 0.66657 D27 -1.48244 0.00000 0.00000 0.00005 0.00005 -1.48239 D28 0.95825 0.00000 0.00000 0.00007 0.00007 0.95832 D29 -1.04088 0.00000 0.00000 0.00006 0.00006 -1.04082 D30 3.09334 0.00000 0.00000 0.00006 0.00006 3.09341 D31 -1.27338 0.00000 0.00000 0.00006 0.00006 -1.27332 D32 3.01068 0.00000 0.00000 0.00005 0.00005 3.01073 D33 0.86172 0.00000 0.00000 0.00005 0.00005 0.86177 D34 -3.11660 0.00000 0.00000 0.00002 0.00002 -3.11658 D35 -1.46214 0.00000 0.00000 0.00002 0.00002 -1.46212 D36 0.73155 0.00000 0.00000 0.00002 0.00002 0.73157 D37 -0.24913 0.00000 0.00000 -0.00006 -0.00006 -0.24918 D38 1.05411 0.00000 0.00000 0.00010 0.00010 1.05421 D39 -3.13985 0.00000 0.00000 0.00010 0.00010 -3.13975 D40 -1.05791 0.00000 0.00000 0.00010 0.00010 -1.05781 D41 -3.09932 0.00000 0.00000 0.00010 0.00010 -3.09922 D42 -1.01009 0.00000 0.00000 0.00010 0.00010 -1.00999 D43 1.07185 0.00000 0.00000 0.00009 0.00009 1.07195 D44 -1.05200 0.00000 0.00000 0.00010 0.00010 -1.05190 D45 1.03723 0.00000 0.00000 0.00010 0.00010 1.03733 D46 3.11917 0.00000 0.00000 0.00010 0.00010 3.11927 D47 0.61563 0.00000 0.00000 0.00003 0.00003 0.61566 D48 1.94948 0.00000 0.00000 -0.00048 -0.00048 1.94900 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000684 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-3.455884D-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) 1.0889 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5101 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0948 -DE/DX = 0.0 ! ! R6 R(5,7) 1.546 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4165 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3037 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5084 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3769 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2844 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0893 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0909 -DE/DX = 0.0 ! ! R14 R(9,12) 1.53 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0883 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0894 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0883 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3949 -DE/DX = 0.0 ! ! R19 R(18,20) 0.9633 -DE/DX = 0.0 ! ! R20 R(19,20) 1.424 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.1004 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5132 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.2171 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3842 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.9294 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.6369 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.9976 -DE/DX = 0.0 ! ! A8 A(1,5,7) 118.2525 -DE/DX = 0.0 ! ! A9 A(1,5,16) 108.5857 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.527 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.7087 -DE/DX = 0.0 ! ! A12 A(7,5,16) 102.2776 -DE/DX = 0.0 ! ! A13 A(5,7,8) 87.683 -DE/DX = 0.0 ! ! A14 A(5,7,9) 120.146 -DE/DX = 0.0 ! ! A15 A(5,7,19) 107.6141 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.6924 -DE/DX = 0.0 ! ! A17 A(8,7,19) 112.1706 -DE/DX = 0.0 ! ! A18 A(9,7,19) 117.6038 -DE/DX = 0.0 ! ! A19 A(7,8,17) 133.053 -DE/DX = 0.0 ! ! A20 A(7,9,10) 108.587 -DE/DX = 0.0 ! ! A21 A(7,9,11) 106.4833 -DE/DX = 0.0 ! ! A22 A(7,9,12) 114.6223 -DE/DX = 0.0 ! ! A23 A(10,9,11) 106.6829 -DE/DX = 0.0 ! ! A24 A(10,9,12) 109.1494 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.9875 -DE/DX = 0.0 ! ! A26 A(9,12,13) 112.031 -DE/DX = 0.0 ! ! A27 A(9,12,14) 109.6294 -DE/DX = 0.0 ! ! A28 A(9,12,15) 110.9515 -DE/DX = 0.0 ! ! A29 A(13,12,14) 107.8562 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.1712 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.0691 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.1542 -DE/DX = 0.0 ! ! A33 A(8,17,16) 93.012 -DE/DX = 0.0 ! ! A34 A(7,19,20) 110.5643 -DE/DX = 0.0 ! ! A35 A(18,20,19) 100.6642 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 177.7708 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -58.7137 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 57.0962 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -61.2894 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 62.226 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 178.036 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 57.76 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -178.7246 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -62.9146 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 151.4242 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 42.2629 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -96.0309 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -82.8594 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 167.9793 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 29.6855 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 32.2647 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -76.8966 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 144.8096 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -171.9444 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 66.5875 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -46.1929 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) -12.1614 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) 108.8136 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) -120.2533 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) 152.7309 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) 38.1889 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) -84.9373 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 54.9038 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) -59.6382 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) 177.2356 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) -72.959 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) 172.499 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) 49.3728 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) -178.5683 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) -83.7744 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) 41.915 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) -14.274 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 60.396 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) -179.9002 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -60.6136 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -177.5777 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -57.8738 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 61.4127 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -60.2749 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 59.4289 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 178.7155 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) 35.2731 -DE/DX = 0.0 ! ! D48 D(7,19,20,18) 111.6971 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328412 1.603181 -0.928767 2 1 0 -1.202766 2.229433 -0.047007 3 1 0 -0.601026 1.899597 -1.682913 4 1 0 -2.326781 1.768498 -1.330861 5 6 0 -1.153015 0.141898 -0.590739 6 1 0 -1.318839 -0.487087 -1.471299 7 6 0 0.190490 -0.310400 0.026097 8 1 0 -0.465495 -1.267034 0.621312 9 6 0 0.853020 0.524231 1.093624 10 1 0 1.459639 -0.129614 1.718917 11 1 0 0.052475 0.908961 1.727014 12 6 0 1.726447 1.662559 0.562277 13 1 0 1.155632 2.369844 -0.036254 14 1 0 2.164084 2.208413 1.397287 15 1 0 2.538212 1.276424 -0.051117 16 8 0 -2.080737 -0.201477 0.423153 17 8 0 -1.717443 -1.496297 0.793613 18 1 0 2.141615 -2.194252 -0.648867 19 8 0 0.981359 -0.781634 -0.997747 20 8 0 2.228493 -1.247718 -0.492545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088797 0.000000 3 H 1.088893 1.773999 0.000000 4 H 1.088922 1.767527 1.766171 0.000000 5 C 1.510091 2.157758 2.141738 2.138068 0.000000 6 H 2.159550 3.069456 2.501259 2.474537 1.094763 7 C 2.623094 2.897802 2.903670 3.535506 1.545984 8 H 3.374242 3.635313 3.918594 4.060766 1.981626 9 C 3.164308 2.904308 3.422724 4.187775 2.647155 10 H 4.217350 3.971397 4.465029 5.219286 3.497740 11 H 3.072778 2.542917 3.610544 3.968660 2.722787 12 C 3.399838 3.045137 3.242560 4.474802 3.454440 13 H 2.748604 2.362598 2.453256 3.763619 3.255925 14 H 4.239618 3.663620 4.150763 5.272968 4.384733 15 H 3.978419 3.860461 3.592481 5.054507 3.899167 16 O 2.377072 2.627015 3.322585 2.649132 1.416528 17 O 3.567170 3.853907 4.348754 3.942533 2.217812 18 H 5.151692 5.578182 5.034971 6.011245 4.039253 19 O 3.320714 3.839379 3.187851 4.190218 2.360957 20 O 4.579245 4.905367 4.396447 5.527283 3.657222 6 7 8 9 10 6 H 0.000000 7 C 2.133421 0.000000 8 H 2.390718 1.303743 0.000000 9 C 3.509781 1.508366 2.273805 0.000000 10 H 4.245609 2.123455 2.490903 1.089262 0.000000 11 H 3.749487 2.097381 2.495160 1.090904 1.748947 12 C 4.246195 2.557190 3.659318 1.530031 2.149625 13 H 4.042822 2.849403 4.035756 2.185059 3.069256 14 H 5.255974 3.481330 4.426687 2.155823 2.462938 15 H 4.472553 2.834744 3.992944 2.171659 2.504653 16 O 2.061798 2.308243 1.945170 3.095660 3.770733 17 O 2.511417 2.373950 1.284376 3.283263 3.580203 18 H 3.945319 2.794882 3.044685 3.476623 3.214688 19 O 2.366837 1.376877 2.224939 2.468924 2.834456 20 O 3.757669 2.302392 2.915240 2.747301 2.594582 11 12 13 14 15 11 H 0.000000 12 C 2.174098 0.000000 13 H 2.541702 1.088265 0.000000 14 H 2.501238 1.089369 1.760135 0.000000 15 H 3.078258 1.088263 1.762758 1.762512 0.000000 16 O 2.735638 4.241301 4.158946 4.977451 4.872762 17 O 3.128755 4.678917 4.887768 5.399588 5.148995 18 H 4.431619 4.063771 4.709398 4.854968 3.544036 19 O 3.338451 2.993812 3.299492 4.009414 2.748727 20 O 3.783221 3.135987 3.800788 3.939601 2.581100 16 17 18 19 20 16 O 0.000000 17 O 1.394913 0.000000 18 H 4.790473 4.178542 0.000000 19 O 3.425196 3.317114 1.861022 0.000000 20 O 4.527978 4.157692 0.963282 1.424011 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 -1.313013 1.596317 -0.948973 2 1 0 -1.194981 2.230544 -0.071873 3 1 0 -0.573337 1.880066 -1.696002 4 1 0 -2.304615 1.764482 -1.366342 5 6 0 -1.152570 0.137337 -0.593992 6 1 0 -1.310812 -0.499333 -1.470415 7 6 0 0.179171 -0.318014 0.045686 8 1 0 -0.491611 -1.264030 0.641381 9 6 0 0.832964 0.522731 1.113802 10 1 0 1.426366 -0.128963 1.753849 11 1 0 0.026595 0.919365 1.732286 12 6 0 1.721574 1.649564 0.583131 13 1 0 1.163985 2.354714 -0.030202 14 1 0 2.151632 2.200766 1.418565 15 1 0 2.538880 1.251649 -0.015193 16 8 0 -2.096432 -0.189361 0.410470 17 8 0 -1.747380 -1.482864 0.798790 18 1 0 2.125959 -2.222049 -0.583623 19 8 0 0.980577 -0.805016 -0.962465 20 8 0 2.217383 -1.274611 -0.435589 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115655 1.2544549 1.0238376 ********************************************************************** 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 -- -19.35743 -19.33861 -19.31697 -19.30440 -10.37316 Alpha occ. eigenvalues -- -10.36035 -10.30116 -10.29254 -10.28406 -1.27734 Alpha occ. eigenvalues -- -1.24558 -1.06196 -0.98411 -0.90174 -0.85461 Alpha occ. eigenvalues -- -0.80373 -0.73893 -0.68113 -0.64593 -0.63593 Alpha occ. eigenvalues -- -0.61473 -0.58160 -0.55869 -0.53518 -0.53232 Alpha occ. eigenvalues -- -0.51357 -0.49685 -0.49186 -0.47752 -0.46708 Alpha occ. eigenvalues -- -0.45190 -0.43785 -0.43298 -0.41691 -0.40219 Alpha occ. eigenvalues -- -0.33739 -0.31123 Alpha virt. eigenvalues -- 0.02566 0.03334 0.03643 0.04460 0.05102 Alpha virt. eigenvalues -- 0.05451 0.05827 0.06478 0.06739 0.07681 Alpha virt. eigenvalues -- 0.07983 0.08886 0.09807 0.11106 0.11357 Alpha virt. eigenvalues -- 0.11432 0.11879 0.11934 0.12424 0.13236 Alpha virt. eigenvalues -- 0.13413 0.13862 0.14285 0.14493 0.14817 Alpha virt. eigenvalues -- 0.15503 0.16065 0.16314 0.16500 0.17333 Alpha virt. eigenvalues -- 0.18441 0.18877 0.19679 0.19784 0.20740 Alpha virt. eigenvalues -- 0.21248 0.21478 0.22239 0.23114 0.23197 Alpha virt. eigenvalues -- 0.23767 0.24173 0.24829 0.25336 0.26068 Alpha virt. eigenvalues -- 0.26148 0.26548 0.26850 0.27311 0.28386 Alpha virt. eigenvalues -- 0.28451 0.28666 0.29486 0.30340 0.31051 Alpha virt. eigenvalues -- 0.31273 0.31596 0.32073 0.32298 0.32816 Alpha virt. eigenvalues -- 0.33817 0.34456 0.35334 0.35488 0.35569 Alpha virt. eigenvalues -- 0.36155 0.36883 0.37317 0.37497 0.38241 Alpha virt. eigenvalues -- 0.38608 0.39165 0.39492 0.40194 0.40523 Alpha virt. eigenvalues -- 0.41054 0.41388 0.41961 0.42227 0.42641 Alpha virt. eigenvalues -- 0.43016 0.43515 0.44594 0.44941 0.45217 Alpha virt. eigenvalues -- 0.45469 0.46319 0.46560 0.47349 0.47891 Alpha virt. eigenvalues -- 0.48454 0.48836 0.49377 0.49866 0.50092 Alpha virt. eigenvalues -- 0.51288 0.52048 0.52479 0.53029 0.53390 Alpha virt. eigenvalues -- 0.54163 0.54483 0.55091 0.55684 0.56289 Alpha virt. eigenvalues -- 0.57295 0.57764 0.58129 0.58442 0.58890 Alpha virt. eigenvalues -- 0.59568 0.59856 0.60743 0.62447 0.62475 Alpha virt. eigenvalues -- 0.62723 0.63011 0.64215 0.64356 0.65210 Alpha virt. eigenvalues -- 0.66245 0.67028 0.67572 0.68240 0.69451 Alpha virt. eigenvalues -- 0.69674 0.71249 0.72382 0.72953 0.73568 Alpha virt. eigenvalues -- 0.74252 0.74788 0.76107 0.76511 0.76862 Alpha virt. eigenvalues -- 0.77477 0.77884 0.78738 0.79433 0.79772 Alpha virt. eigenvalues -- 0.80243 0.81726 0.82055 0.82493 0.83230 Alpha virt. eigenvalues -- 0.83679 0.84769 0.85115 0.85937 0.86628 Alpha virt. eigenvalues -- 0.87646 0.88150 0.88850 0.88942 0.89472 Alpha virt. eigenvalues -- 0.89792 0.90610 0.91108 0.91816 0.92658 Alpha virt. eigenvalues -- 0.93088 0.94104 0.95166 0.95243 0.95784 Alpha virt. eigenvalues -- 0.96514 0.97128 0.98333 0.98997 0.99236 Alpha virt. eigenvalues -- 1.00659 1.01113 1.01307 1.01709 1.03257 Alpha virt. eigenvalues -- 1.03305 1.04394 1.04657 1.05324 1.05713 Alpha virt. eigenvalues -- 1.06279 1.07511 1.07778 1.08677 1.09549 Alpha virt. eigenvalues -- 1.09777 1.10772 1.10861 1.11590 1.12342 Alpha virt. eigenvalues -- 1.13078 1.14114 1.15141 1.15219 1.15740 Alpha virt. eigenvalues -- 1.16663 1.16993 1.17467 1.18454 1.19600 Alpha virt. eigenvalues -- 1.19766 1.20629 1.21791 1.22541 1.22878 Alpha virt. eigenvalues -- 1.24423 1.25192 1.25618 1.26562 1.27379 Alpha virt. eigenvalues -- 1.28131 1.29785 1.30180 1.30411 1.31903 Alpha virt. eigenvalues -- 1.31925 1.32896 1.33742 1.33975 1.35538 Alpha virt. eigenvalues -- 1.36789 1.37632 1.38437 1.38758 1.39573 Alpha virt. eigenvalues -- 1.40209 1.41749 1.42146 1.42805 1.44275 Alpha virt. eigenvalues -- 1.44819 1.45419 1.45982 1.47122 1.48712 Alpha virt. eigenvalues -- 1.48931 1.49598 1.49793 1.51171 1.51950 Alpha virt. eigenvalues -- 1.52285 1.53183 1.53929 1.54146 1.54437 Alpha virt. eigenvalues -- 1.55150 1.56409 1.57481 1.58155 1.58901 Alpha virt. eigenvalues -- 1.58957 1.59561 1.60670 1.62309 1.62780 Alpha virt. eigenvalues -- 1.63855 1.64206 1.64394 1.64529 1.66065 Alpha virt. eigenvalues -- 1.66602 1.66770 1.68128 1.68642 1.69386 Alpha virt. eigenvalues -- 1.70779 1.71526 1.71968 1.72291 1.73515 Alpha virt. eigenvalues -- 1.74244 1.74995 1.76094 1.76865 1.77505 Alpha virt. eigenvalues -- 1.77718 1.78860 1.80371 1.81235 1.82179 Alpha virt. eigenvalues -- 1.82585 1.84812 1.84998 1.85866 1.86378 Alpha virt. eigenvalues -- 1.87337 1.88747 1.89259 1.89799 1.91391 Alpha virt. eigenvalues -- 1.91818 1.92912 1.94180 1.95119 1.95297 Alpha virt. eigenvalues -- 1.97149 1.98292 1.99274 2.01504 2.02255 Alpha virt. eigenvalues -- 2.02771 2.03174 2.04646 2.05546 2.06832 Alpha virt. eigenvalues -- 2.07640 2.09106 2.10681 2.11781 2.11984 Alpha virt. eigenvalues -- 2.13468 2.15078 2.15296 2.16838 2.18469 Alpha virt. eigenvalues -- 2.18787 2.20349 2.21601 2.21962 2.22792 Alpha virt. eigenvalues -- 2.24089 2.24975 2.26152 2.27017 2.27890 Alpha virt. eigenvalues -- 2.29004 2.30018 2.30311 2.31413 2.32722 Alpha virt. eigenvalues -- 2.34218 2.35130 2.36686 2.37576 2.38213 Alpha virt. eigenvalues -- 2.39523 2.40227 2.41930 2.43325 2.43959 Alpha virt. eigenvalues -- 2.45888 2.46925 2.48229 2.50682 2.51549 Alpha virt. eigenvalues -- 2.52854 2.54398 2.57111 2.58819 2.59795 Alpha virt. eigenvalues -- 2.60397 2.64044 2.64616 2.67677 2.68692 Alpha virt. eigenvalues -- 2.69846 2.71381 2.72687 2.74480 2.75933 Alpha virt. eigenvalues -- 2.77635 2.80064 2.83186 2.84406 2.85136 Alpha virt. eigenvalues -- 2.85576 2.88587 2.89276 2.90883 2.93208 Alpha virt. eigenvalues -- 2.95391 2.96291 2.98858 3.02269 3.04446 Alpha virt. eigenvalues -- 3.04614 3.06578 3.10110 3.13171 3.14212 Alpha virt. eigenvalues -- 3.15910 3.17325 3.19064 3.20749 3.21321 Alpha virt. eigenvalues -- 3.23242 3.24699 3.25280 3.27240 3.29718 Alpha virt. eigenvalues -- 3.30995 3.31413 3.33811 3.34242 3.35743 Alpha virt. eigenvalues -- 3.37166 3.39159 3.40563 3.41251 3.43343 Alpha virt. eigenvalues -- 3.44743 3.45877 3.47406 3.49247 3.49628 Alpha virt. eigenvalues -- 3.50511 3.52046 3.54374 3.55769 3.56837 Alpha virt. eigenvalues -- 3.57826 3.58510 3.60338 3.61306 3.62092 Alpha virt. eigenvalues -- 3.63676 3.65118 3.66121 3.67638 3.68728 Alpha virt. eigenvalues -- 3.70876 3.71656 3.73222 3.73770 3.76349 Alpha virt. eigenvalues -- 3.76882 3.78153 3.79103 3.80515 3.81911 Alpha virt. eigenvalues -- 3.82971 3.84102 3.85515 3.86280 3.87493 Alpha virt. eigenvalues -- 3.89960 3.90769 3.91753 3.93027 3.95185 Alpha virt. eigenvalues -- 3.95949 3.96315 3.97014 3.99066 4.01481 Alpha virt. eigenvalues -- 4.01927 4.02184 4.04669 4.06148 4.06978 Alpha virt. eigenvalues -- 4.08168 4.10266 4.10994 4.12683 4.13418 Alpha virt. eigenvalues -- 4.13591 4.15960 4.16901 4.19022 4.20862 Alpha virt. eigenvalues -- 4.23193 4.23977 4.26536 4.28300 4.29786 Alpha virt. eigenvalues -- 4.30601 4.31876 4.33862 4.34746 4.35045 Alpha virt. eigenvalues -- 4.36307 4.36756 4.37798 4.38867 4.41324 Alpha virt. eigenvalues -- 4.43384 4.44636 4.45530 4.48497 4.49298 Alpha virt. eigenvalues -- 4.51488 4.52711 4.53680 4.55471 4.56738 Alpha virt. eigenvalues -- 4.59077 4.60485 4.61927 4.63164 4.65603 Alpha virt. eigenvalues -- 4.66700 4.67749 4.67799 4.69727 4.72177 Alpha virt. eigenvalues -- 4.73491 4.73721 4.76647 4.79513 4.80426 Alpha virt. eigenvalues -- 4.82519 4.84199 4.84713 4.86184 4.88374 Alpha virt. eigenvalues -- 4.89819 4.90915 4.93531 4.96617 4.98414 Alpha virt. eigenvalues -- 4.99390 4.99796 5.01483 5.02163 5.04412 Alpha virt. eigenvalues -- 5.06344 5.07197 5.07772 5.08382 5.12008 Alpha virt. eigenvalues -- 5.14041 5.14920 5.17958 5.19591 5.19738 Alpha virt. eigenvalues -- 5.20448 5.23132 5.23436 5.24362 5.27290 Alpha virt. eigenvalues -- 5.28107 5.30586 5.31488 5.33785 5.36853 Alpha virt. eigenvalues -- 5.41013 5.43288 5.44999 5.45863 5.47118 Alpha virt. eigenvalues -- 5.48915 5.51127 5.53279 5.54466 5.61077 Alpha virt. eigenvalues -- 5.63989 5.64434 5.67693 5.70000 5.72612 Alpha virt. eigenvalues -- 5.76134 5.83536 5.87499 5.90063 5.93589 Alpha virt. eigenvalues -- 5.94477 5.95265 5.97085 6.00977 6.02228 Alpha virt. eigenvalues -- 6.03052 6.05486 6.08932 6.11493 6.14625 Alpha virt. eigenvalues -- 6.19050 6.21541 6.26488 6.27671 6.32846 Alpha virt. eigenvalues -- 6.36133 6.43140 6.44050 6.47979 6.49591 Alpha virt. eigenvalues -- 6.52496 6.55132 6.56088 6.59798 6.60621 Alpha virt. eigenvalues -- 6.62747 6.64704 6.65281 6.68145 6.70699 Alpha virt. eigenvalues -- 6.73837 6.74080 6.77340 6.80244 6.84471 Alpha virt. eigenvalues -- 6.88957 6.90697 6.91365 6.94560 6.95964 Alpha virt. eigenvalues -- 6.99025 7.01281 7.02091 7.04168 7.06468 Alpha virt. eigenvalues -- 7.08444 7.12456 7.15157 7.18733 7.21924 Alpha virt. eigenvalues -- 7.23954 7.30975 7.34872 7.38623 7.43246 Alpha virt. eigenvalues -- 7.47839 7.56549 7.62999 7.65556 7.72730 Alpha virt. eigenvalues -- 7.82559 7.90746 8.00079 8.24103 8.35060 Alpha virt. eigenvalues -- 8.43941 14.12347 14.96987 15.29727 15.72408 Alpha virt. eigenvalues -- 17.09808 17.52594 17.98590 18.79177 19.26219 Beta occ. eigenvalues -- -19.35443 -19.33846 -19.31579 -19.29242 -10.36696 Beta occ. eigenvalues -- -10.36045 -10.30107 -10.29244 -10.28355 -1.27247 Beta occ. eigenvalues -- -1.23282 -1.05673 -0.96466 -0.89525 -0.84938 Beta occ. eigenvalues -- -0.79477 -0.73657 -0.67484 -0.63869 -0.62494 Beta occ. eigenvalues -- -0.60338 -0.57155 -0.55157 -0.53073 -0.52912 Beta occ. eigenvalues -- -0.50818 -0.49205 -0.47948 -0.47019 -0.46137 Beta occ. eigenvalues -- -0.44366 -0.42893 -0.41810 -0.41197 -0.38459 Beta occ. eigenvalues -- -0.32010 Beta virt. eigenvalues -- -0.05139 0.02644 0.03402 0.03691 0.04495 Beta virt. eigenvalues -- 0.05145 0.05496 0.05868 0.06519 0.06789 Beta virt. eigenvalues -- 0.07762 0.08193 0.09000 0.09953 0.11197 Beta virt. eigenvalues -- 0.11420 0.11499 0.11935 0.11999 0.12504 Beta virt. eigenvalues -- 0.13306 0.13520 0.13971 0.14413 0.14773 Beta virt. eigenvalues -- 0.14982 0.15594 0.16118 0.16355 0.16564 Beta virt. eigenvalues -- 0.17438 0.18524 0.18969 0.19728 0.19818 Beta virt. eigenvalues -- 0.21163 0.21334 0.21841 0.22392 0.23318 Beta virt. eigenvalues -- 0.23479 0.23904 0.24276 0.24941 0.25612 Beta virt. eigenvalues -- 0.26248 0.26287 0.26910 0.27048 0.27443 Beta virt. eigenvalues -- 0.28463 0.28540 0.28727 0.29591 0.30506 Beta virt. eigenvalues -- 0.31189 0.31401 0.31774 0.32202 0.32677 Beta virt. eigenvalues -- 0.32943 0.34031 0.34540 0.35410 0.35618 Beta virt. eigenvalues -- 0.35933 0.36244 0.36997 0.37534 0.37653 Beta virt. eigenvalues -- 0.38401 0.38752 0.39341 0.39559 0.40307 Beta virt. eigenvalues -- 0.40621 0.41189 0.41482 0.42047 0.42361 Beta virt. eigenvalues -- 0.42742 0.43215 0.43571 0.44654 0.45105 Beta virt. eigenvalues -- 0.45392 0.45590 0.46369 0.46809 0.47481 Beta virt. eigenvalues -- 0.48088 0.48615 0.48981 0.49424 0.49998 Beta virt. eigenvalues -- 0.50139 0.51321 0.52130 0.52566 0.53135 Beta virt. eigenvalues -- 0.53610 0.54252 0.54614 0.55213 0.55818 Beta virt. eigenvalues -- 0.56375 0.57363 0.57850 0.58275 0.58536 Beta virt. eigenvalues -- 0.59000 0.59646 0.59938 0.60936 0.62489 Beta virt. eigenvalues -- 0.62539 0.62824 0.63097 0.64303 0.64468 Beta virt. eigenvalues -- 0.65320 0.66329 0.67119 0.67721 0.68324 Beta virt. eigenvalues -- 0.69564 0.69774 0.71352 0.72447 0.73167 Beta virt. eigenvalues -- 0.73656 0.74327 0.74894 0.76226 0.76583 Beta virt. eigenvalues -- 0.76969 0.77649 0.77986 0.78825 0.79520 Beta virt. eigenvalues -- 0.79843 0.80352 0.81746 0.82173 0.82582 Beta virt. eigenvalues -- 0.83281 0.83785 0.84850 0.85210 0.86050 Beta virt. eigenvalues -- 0.86687 0.87730 0.88243 0.88903 0.88989 Beta virt. eigenvalues -- 0.89580 0.89922 0.90698 0.91250 0.91889 Beta virt. eigenvalues -- 0.92753 0.93176 0.94270 0.95277 0.95328 Beta virt. eigenvalues -- 0.95857 0.96619 0.97179 0.98465 0.99079 Beta virt. eigenvalues -- 0.99378 1.00753 1.01265 1.01444 1.01932 Beta virt. eigenvalues -- 1.03301 1.03485 1.04500 1.04844 1.05430 Beta virt. eigenvalues -- 1.05769 1.06320 1.07571 1.07856 1.08782 Beta virt. eigenvalues -- 1.09620 1.09873 1.10814 1.10942 1.11712 Beta virt. eigenvalues -- 1.12472 1.13150 1.14157 1.15275 1.15340 Beta virt. eigenvalues -- 1.15794 1.16757 1.17120 1.17556 1.18561 Beta virt. eigenvalues -- 1.19734 1.19884 1.20712 1.21846 1.22653 Beta virt. eigenvalues -- 1.22977 1.24474 1.25252 1.25730 1.26628 Beta virt. eigenvalues -- 1.27440 1.28187 1.29861 1.30256 1.30516 Beta virt. eigenvalues -- 1.31961 1.32032 1.33001 1.33792 1.34046 Beta virt. eigenvalues -- 1.35603 1.36956 1.37706 1.38497 1.38905 Beta virt. eigenvalues -- 1.39677 1.40329 1.41866 1.42283 1.42881 Beta virt. eigenvalues -- 1.44381 1.44911 1.45518 1.46093 1.47249 Beta virt. eigenvalues -- 1.48757 1.49123 1.49719 1.49924 1.51322 Beta virt. eigenvalues -- 1.52081 1.52380 1.53263 1.54093 1.54244 Beta virt. eigenvalues -- 1.54574 1.55242 1.56548 1.57578 1.58276 Beta virt. eigenvalues -- 1.58998 1.59123 1.59683 1.60783 1.62411 Beta virt. eigenvalues -- 1.62897 1.64026 1.64312 1.64535 1.64622 Beta virt. eigenvalues -- 1.66138 1.66699 1.66911 1.68245 1.68770 Beta virt. eigenvalues -- 1.69517 1.70910 1.71673 1.72054 1.72443 Beta virt. eigenvalues -- 1.73679 1.74433 1.75150 1.76174 1.77063 Beta virt. eigenvalues -- 1.77700 1.77934 1.79076 1.80511 1.81387 Beta virt. eigenvalues -- 1.82300 1.82816 1.84876 1.85104 1.85995 Beta virt. eigenvalues -- 1.86551 1.87480 1.88865 1.89438 1.89925 Beta virt. eigenvalues -- 1.91675 1.91938 1.93093 1.94424 1.95436 Beta virt. eigenvalues -- 1.95501 1.97372 1.98606 1.99512 2.01677 Beta virt. eigenvalues -- 2.02417 2.02899 2.03232 2.04843 2.05701 Beta virt. eigenvalues -- 2.07027 2.07851 2.09310 2.10813 2.11864 Beta virt. eigenvalues -- 2.12214 2.13574 2.15180 2.15467 2.17018 Beta virt. eigenvalues -- 2.18671 2.18896 2.20476 2.21787 2.22182 Beta virt. eigenvalues -- 2.23001 2.24315 2.25147 2.26287 2.27201 Beta virt. eigenvalues -- 2.28406 2.29180 2.30281 2.30642 2.31591 Beta virt. eigenvalues -- 2.32983 2.34505 2.35311 2.36946 2.37800 Beta virt. eigenvalues -- 2.38542 2.39827 2.40620 2.42090 2.43604 Beta virt. eigenvalues -- 2.44319 2.46058 2.47188 2.48562 2.50950 Beta virt. eigenvalues -- 2.51771 2.53075 2.54687 2.57410 2.59177 Beta virt. eigenvalues -- 2.60030 2.60627 2.64367 2.64837 2.67971 Beta virt. eigenvalues -- 2.68886 2.70100 2.71701 2.72913 2.74928 Beta virt. eigenvalues -- 2.76100 2.77842 2.80386 2.83490 2.84682 Beta virt. eigenvalues -- 2.85321 2.85849 2.88808 2.89526 2.91127 Beta virt. eigenvalues -- 2.93592 2.95631 2.96617 2.99529 3.02534 Beta virt. eigenvalues -- 3.04884 3.04972 3.07123 3.10316 3.13366 Beta virt. eigenvalues -- 3.14461 3.16241 3.17633 3.19360 3.21040 Beta virt. eigenvalues -- 3.21801 3.23499 3.25167 3.25547 3.27418 Beta virt. eigenvalues -- 3.29977 3.31328 3.31871 3.33967 3.34429 Beta virt. eigenvalues -- 3.35973 3.37369 3.39484 3.40801 3.41483 Beta virt. eigenvalues -- 3.43596 3.44922 3.46180 3.47630 3.49543 Beta virt. eigenvalues -- 3.49854 3.50678 3.52305 3.54831 3.56332 Beta virt. eigenvalues -- 3.57133 3.57983 3.58767 3.60662 3.61490 Beta virt. eigenvalues -- 3.62438 3.63979 3.65371 3.66408 3.67782 Beta virt. eigenvalues -- 3.68891 3.71197 3.71753 3.73428 3.74010 Beta virt. eigenvalues -- 3.76505 3.77068 3.78298 3.79227 3.80791 Beta virt. eigenvalues -- 3.82257 3.83272 3.84336 3.85781 3.86881 Beta virt. eigenvalues -- 3.87904 3.90149 3.91016 3.92262 3.93280 Beta virt. eigenvalues -- 3.95560 3.96148 3.96669 3.97247 3.99272 Beta virt. eigenvalues -- 4.01715 4.02304 4.02605 4.04882 4.06423 Beta virt. eigenvalues -- 4.07145 4.08383 4.10561 4.11144 4.13057 Beta virt. eigenvalues -- 4.13558 4.13789 4.16147 4.17114 4.19219 Beta virt. eigenvalues -- 4.21016 4.23433 4.24400 4.26740 4.28707 Beta virt. eigenvalues -- 4.30028 4.30890 4.32173 4.34067 4.35082 Beta virt. eigenvalues -- 4.35312 4.36875 4.37147 4.38051 4.39618 Beta virt. eigenvalues -- 4.41605 4.43805 4.44922 4.45744 4.48747 Beta virt. eigenvalues -- 4.49648 4.51687 4.53054 4.53887 4.55698 Beta virt. eigenvalues -- 4.56853 4.59266 4.60587 4.62187 4.63299 Beta virt. eigenvalues -- 4.65773 4.66942 4.67946 4.68009 4.69945 Beta virt. eigenvalues -- 4.72330 4.73603 4.73872 4.76827 4.79656 Beta virt. eigenvalues -- 4.80735 4.82717 4.84513 4.84979 4.86299 Beta virt. eigenvalues -- 4.88517 4.89905 4.91152 4.93745 4.96760 Beta virt. eigenvalues -- 4.98549 4.99499 4.99908 5.01600 5.02332 Beta virt. eigenvalues -- 5.04644 5.06539 5.07296 5.07955 5.08563 Beta virt. eigenvalues -- 5.12216 5.14139 5.15151 5.18204 5.19678 Beta virt. eigenvalues -- 5.19867 5.20573 5.23276 5.23579 5.24435 Beta virt. eigenvalues -- 5.27396 5.28262 5.30715 5.31595 5.34071 Beta virt. eigenvalues -- 5.37028 5.41269 5.43397 5.45103 5.45919 Beta virt. eigenvalues -- 5.47298 5.49115 5.51361 5.53429 5.54654 Beta virt. eigenvalues -- 5.61380 5.64102 5.64555 5.68303 5.70232 Beta virt. eigenvalues -- 5.72881 5.76440 5.83842 5.87683 5.90804 Beta virt. eigenvalues -- 5.93880 5.94631 5.95569 5.97201 6.01117 Beta virt. eigenvalues -- 6.02316 6.03264 6.05760 6.09117 6.11950 Beta virt. eigenvalues -- 6.15312 6.19418 6.22236 6.27128 6.27954 Beta virt. eigenvalues -- 6.33067 6.36473 6.43495 6.44523 6.48488 Beta virt. eigenvalues -- 6.49737 6.52823 6.55261 6.56795 6.60584 Beta virt. eigenvalues -- 6.61326 6.63098 6.65364 6.66747 6.69121 Beta virt. eigenvalues -- 6.71697 6.74444 6.74657 6.77785 6.80819 Beta virt. eigenvalues -- 6.85073 6.89443 6.91405 6.92352 6.95017 Beta virt. eigenvalues -- 6.96247 6.99890 7.01909 7.03147 7.05223 Beta virt. eigenvalues -- 7.08086 7.09621 7.13125 7.16166 7.20532 Beta virt. eigenvalues -- 7.22697 7.24765 7.32404 7.35599 7.39202 Beta virt. eigenvalues -- 7.44045 7.48722 7.58113 7.63859 7.66712 Beta virt. eigenvalues -- 7.73551 7.82961 7.91744 8.01947 8.24208 Beta virt. eigenvalues -- 8.35330 8.44422 14.13871 14.97184 15.30050 Beta virt. eigenvalues -- 15.72590 17.10018 17.52722 17.98849 18.79416 Beta virt. eigenvalues -- 19.26459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.029561 0.265794 0.317459 0.574735 -0.258688 -0.118630 2 H 0.265794 0.538455 -0.010190 -0.068236 0.047688 0.015662 3 H 0.317459 -0.010190 0.349931 -0.019190 0.048798 -0.002641 4 H 0.574735 -0.068236 -0.019190 0.525978 -0.131354 -0.027844 5 C -0.258688 0.047688 0.048798 -0.131354 5.895731 0.430757 6 H -0.118630 0.015662 -0.002641 -0.027844 0.430757 0.539760 7 C 0.081251 -0.096777 0.002209 0.025015 -0.433685 -0.153452 8 H 0.016646 -0.005648 -0.002234 0.003863 -0.060586 -0.046920 9 C -0.043326 0.000620 0.006126 -0.010026 0.009179 0.033487 10 H 0.007072 0.004571 0.000267 0.000188 0.000532 0.000062 11 H -0.004715 0.000428 0.001662 -0.002626 -0.006290 0.006758 12 C -0.020259 -0.014375 -0.004539 0.002380 -0.042589 -0.000209 13 H 0.020927 -0.012757 0.001460 0.003298 -0.011980 -0.003450 14 H -0.005786 -0.001473 -0.000693 -0.000268 0.006321 0.000737 15 H 0.001488 -0.001623 -0.001306 0.000999 -0.009263 -0.000052 16 O 0.066019 0.027371 -0.001304 -0.008882 -0.130074 -0.068188 17 O -0.010682 -0.002821 -0.000863 0.001716 0.029247 0.029347 18 H -0.000114 -0.000119 -0.000258 0.000087 -0.008523 -0.001799 19 O 0.003894 0.002480 0.011737 -0.005641 0.060907 0.023040 20 O -0.000067 0.000584 0.000135 0.000156 0.028659 -0.001959 7 8 9 10 11 12 1 C 0.081251 0.016646 -0.043326 0.007072 -0.004715 -0.020259 2 H -0.096777 -0.005648 0.000620 0.004571 0.000428 -0.014375 3 H 0.002209 -0.002234 0.006126 0.000267 0.001662 -0.004539 4 H 0.025015 0.003863 -0.010026 0.000188 -0.002626 0.002380 5 C -0.433685 -0.060586 0.009179 0.000532 -0.006290 -0.042589 6 H -0.153452 -0.046920 0.033487 0.000062 0.006758 -0.000209 7 C 6.977559 0.284734 -0.184710 -0.041002 -0.156109 0.063040 8 H 0.284734 0.655473 -0.081507 -0.070775 -0.065618 0.019981 9 C -0.184710 -0.081507 5.679354 0.362418 0.413600 -0.038313 10 H -0.041002 -0.070775 0.362418 0.715095 -0.103035 -0.108091 11 H -0.156109 -0.065618 0.413600 -0.103035 0.654463 -0.047023 12 C 0.063040 0.019981 -0.038313 -0.108091 -0.047023 5.991466 13 H 0.012046 0.005516 0.013341 0.013095 -0.022929 0.336134 14 H -0.003325 0.000609 -0.029800 -0.032198 0.008607 0.458996 15 H -0.041910 -0.000428 0.019290 -0.015604 0.006902 0.407862 16 O 0.052136 -0.038596 -0.005550 0.018410 0.002262 0.006010 17 O -0.258621 0.036481 0.043092 -0.002567 0.035691 -0.004862 18 H 0.024688 0.010914 -0.000071 -0.009461 0.001652 -0.003416 19 O -0.547751 -0.017377 0.054271 -0.010194 0.026680 0.010377 20 O -0.102654 0.014230 -0.056836 -0.005475 0.009294 -0.002359 13 14 15 16 17 18 1 C 0.020927 -0.005786 0.001488 0.066019 -0.010682 -0.000114 2 H -0.012757 -0.001473 -0.001623 0.027371 -0.002821 -0.000119 3 H 0.001460 -0.000693 -0.001306 -0.001304 -0.000863 -0.000258 4 H 0.003298 -0.000268 0.000999 -0.008882 0.001716 0.000087 5 C -0.011980 0.006321 -0.009263 -0.130074 0.029247 -0.008523 6 H -0.003450 0.000737 -0.000052 -0.068188 0.029347 -0.001799 7 C 0.012046 -0.003325 -0.041910 0.052136 -0.258621 0.024688 8 H 0.005516 0.000609 -0.000428 -0.038596 0.036481 0.010914 9 C 0.013341 -0.029800 0.019290 -0.005550 0.043092 -0.000071 10 H 0.013095 -0.032198 -0.015604 0.018410 -0.002567 -0.009461 11 H -0.022929 0.008607 0.006902 0.002262 0.035691 0.001652 12 C 0.336134 0.458996 0.407862 0.006010 -0.004862 -0.003416 13 H 0.387576 -0.026358 -0.003379 0.000572 -0.000567 -0.000040 14 H -0.026358 0.382661 0.018453 -0.001033 -0.000170 -0.000050 15 H -0.003379 0.018453 0.357399 0.000520 0.000129 0.004588 16 O 0.000572 -0.001033 0.000520 8.747109 -0.217166 0.000262 17 O -0.000567 -0.000170 0.000129 -0.217166 8.826337 -0.001315 18 H -0.000040 -0.000050 0.004588 0.000262 -0.001315 0.755208 19 O -0.000974 0.000519 0.023522 0.011556 0.003876 0.029652 20 O -0.000448 0.000680 -0.029475 0.000769 0.008459 0.091847 19 20 1 C 0.003894 -0.000067 2 H 0.002480 0.000584 3 H 0.011737 0.000135 4 H -0.005641 0.000156 5 C 0.060907 0.028659 6 H 0.023040 -0.001959 7 C -0.547751 -0.102654 8 H -0.017377 0.014230 9 C 0.054271 -0.056836 10 H -0.010194 -0.005475 11 H 0.026680 0.009294 12 C 0.010377 -0.002359 13 H -0.000974 -0.000448 14 H 0.000519 0.000680 15 H 0.023522 -0.029475 16 O 0.011556 0.000769 17 O 0.003876 0.008459 18 H 0.029652 0.091847 19 O 9.049788 -0.197223 20 O -0.197223 8.480624 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.004425 -0.004561 -0.006889 0.006846 0.000668 0.001782 2 H -0.004561 -0.002239 -0.001936 0.002283 0.006650 0.002366 3 H -0.006889 -0.001936 0.009260 -0.002914 0.005041 -0.003903 4 H 0.006846 0.002283 -0.002914 0.001735 -0.006374 0.001040 5 C 0.000668 0.006650 0.005041 -0.006374 -0.003227 -0.003816 6 H 0.001782 0.002366 -0.003903 0.001040 -0.003816 0.022692 7 C 0.000693 -0.005194 0.007222 -0.002179 -0.052957 -0.047348 8 H -0.002739 -0.000982 -0.000301 -0.000058 0.004332 -0.006949 9 C 0.002139 0.002240 -0.004633 0.000815 0.024049 0.008045 10 H 0.000636 0.000438 -0.000238 0.000016 0.000472 0.000555 11 H -0.000414 0.000842 -0.000828 0.000195 0.001351 0.001222 12 C 0.000041 -0.000847 0.000621 0.000101 0.000574 -0.001185 13 H -0.000968 -0.000088 0.001180 -0.000311 -0.000294 -0.000317 14 H -0.000023 -0.000178 0.000191 0.000034 0.000093 -0.000047 15 H -0.000139 -0.000121 0.000068 -0.000009 0.000498 -0.000072 16 O 0.002045 -0.000073 -0.000563 0.002033 0.002300 -0.000184 17 O 0.002310 0.002351 -0.000972 -0.000627 0.013803 0.016584 18 H -0.000164 -0.000076 0.000036 0.000006 0.000064 -0.000246 19 O 0.000628 0.000314 -0.000634 0.000393 0.001304 0.006679 20 O 0.000523 0.000400 -0.000674 -0.000004 0.004316 0.002235 7 8 9 10 11 12 1 C 0.000693 -0.002739 0.002139 0.000636 -0.000414 0.000041 2 H -0.005194 -0.000982 0.002240 0.000438 0.000842 -0.000847 3 H 0.007222 -0.000301 -0.004633 -0.000238 -0.000828 0.000621 4 H -0.002179 -0.000058 0.000815 0.000016 0.000195 0.000101 5 C -0.052957 0.004332 0.024049 0.000472 0.001351 0.000574 6 H -0.047348 -0.006949 0.008045 0.000555 0.001222 -0.001185 7 C 1.066112 0.035328 -0.165397 -0.019103 -0.021445 0.009930 8 H 0.035328 -0.085599 0.006312 0.001723 0.002286 -0.002208 9 C -0.165397 0.006312 0.043573 0.010495 0.006311 -0.008172 10 H -0.019103 0.001723 0.010495 0.015718 0.000550 -0.001434 11 H -0.021445 0.002286 0.006311 0.000550 -0.000238 -0.001804 12 C 0.009930 -0.002208 -0.008172 -0.001434 -0.001804 0.043477 13 H 0.002728 -0.000937 -0.001582 -0.000720 -0.000011 -0.004881 14 H 0.002511 -0.000236 -0.003620 -0.001379 -0.000659 0.003293 15 H 0.001263 0.000078 -0.001371 -0.001206 0.000502 -0.000685 16 O 0.003954 0.001690 -0.007569 -0.000574 -0.002373 0.000953 17 O -0.162215 -0.061147 0.032941 0.003346 0.005860 -0.002735 18 H 0.011178 -0.000742 -0.003652 -0.000451 -0.000120 0.000148 19 O -0.098890 0.002961 0.007675 -0.000594 0.000868 0.000796 20 O -0.043359 0.001309 0.016582 0.002794 0.000653 -0.002046 13 14 15 16 17 18 1 C -0.000968 -0.000023 -0.000139 0.002045 0.002310 -0.000164 2 H -0.000088 -0.000178 -0.000121 -0.000073 0.002351 -0.000076 3 H 0.001180 0.000191 0.000068 -0.000563 -0.000972 0.000036 4 H -0.000311 0.000034 -0.000009 0.002033 -0.000627 0.000006 5 C -0.000294 0.000093 0.000498 0.002300 0.013803 0.000064 6 H -0.000317 -0.000047 -0.000072 -0.000184 0.016584 -0.000246 7 C 0.002728 0.002511 0.001263 0.003954 -0.162215 0.011178 8 H -0.000937 -0.000236 0.000078 0.001690 -0.061147 -0.000742 9 C -0.001582 -0.003620 -0.001371 -0.007569 0.032941 -0.003652 10 H -0.000720 -0.001379 -0.001206 -0.000574 0.003346 -0.000451 11 H -0.000011 -0.000659 0.000502 -0.002373 0.005860 -0.000120 12 C -0.004881 0.003293 -0.000685 0.000953 -0.002735 0.000148 13 H 0.003457 0.000310 0.001184 0.000128 -0.000614 0.000109 14 H 0.000310 0.001121 -0.000266 0.000121 -0.000202 -0.000012 15 H 0.001184 -0.000266 -0.001359 0.000006 -0.000070 0.000029 16 O 0.000128 0.000121 0.000006 0.056168 -0.033657 0.000045 17 O -0.000614 -0.000202 -0.000070 -0.033657 0.628812 -0.001052 18 H 0.000109 -0.000012 0.000029 0.000045 -0.001052 0.002842 19 O 0.001721 0.000183 0.000568 0.000026 0.013195 0.000589 20 O -0.001371 -0.000402 -0.000989 -0.000526 0.004854 -0.004293 19 20 1 C 0.000628 0.000523 2 H 0.000314 0.000400 3 H -0.000634 -0.000674 4 H 0.000393 -0.000004 5 C 0.001304 0.004316 6 H 0.006679 0.002235 7 C -0.098890 -0.043359 8 H 0.002961 0.001309 9 C 0.007675 0.016582 10 H -0.000594 0.002794 11 H 0.000868 0.000653 12 C 0.000796 -0.002046 13 H 0.001721 -0.001371 14 H 0.000183 -0.000402 15 H 0.000568 -0.000989 16 O 0.000026 -0.000526 17 O 0.013195 0.004854 18 H 0.000589 -0.004293 19 O 0.162927 -0.009734 20 O -0.009734 0.023920 Mulliken charges and spin densities: 1 2 1 C -0.922578 0.006839 2 H 0.310366 0.001588 3 H 0.303432 -0.000866 4 H 0.135653 0.003019 5 C 0.535215 -0.001156 6 H 0.345535 -0.000865 7 C 0.497319 0.522831 8 H 0.341242 -0.105880 9 C -0.184638 -0.034818 10 H 0.276692 0.011045 11 H 0.240346 -0.007252 12 C -1.010210 0.033934 13 H 0.288918 -0.001278 14 H 0.223572 0.000833 15 H 0.261889 -0.002091 16 O -0.462199 0.023948 17 O -0.514740 0.460767 18 H 0.106268 0.004240 19 O -0.533142 0.090977 20 O -0.238939 -0.005814 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.173127 0.010580 5 C 0.880749 -0.002022 7 C 0.497319 0.522831 9 C 0.332400 -0.031025 12 C -0.235832 0.031398 16 O -0.462199 0.023948 17 O -0.173498 0.354887 19 O -0.533142 0.090977 20 O -0.132671 -0.001574 Electronic spatial extent (au): = 1281.9945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3529 Y= 0.7938 Z= -0.9956 Tot= 2.6754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.7318 YY= -49.8802 ZZ= -55.1278 XY= -6.8654 XZ= 5.0398 YZ= 1.7315 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4852 YY= 5.3664 ZZ= 0.1188 XY= -6.8654 XZ= 5.0398 YZ= 1.7315 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.7835 YYY= -26.2604 ZZZ= -1.7054 XYY= 16.8104 XXY= -3.6656 XXZ= -7.5432 XZZ= 0.8367 YZZ= -1.2504 YYZ= -5.7489 XYZ= 0.7462 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -844.3967 YYYY= -471.1308 ZZZZ= -272.5237 XXXY= -36.2966 XXXZ= 4.9730 YYYX= -57.3314 YYYZ= 15.3953 ZZZX= -4.9690 ZZZY= 4.5060 XXYY= -199.4763 XXZZ= -180.7746 YYZZ= -126.8457 XXYZ= 9.0338 YYXZ= -6.8042 ZZXY= -5.3697 N-N= 5.142158362415D+02 E-N=-2.195222472283D+03 KE= 4.949746710040D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00377 4.24125 1.51338 1.41473 2 H(1) -0.00020 -0.87169 -0.31104 -0.29077 3 H(1) 0.00017 0.75190 0.26830 0.25081 4 H(1) 0.00132 5.91039 2.10898 1.97149 5 C(13) -0.01579 -17.74936 -6.33341 -5.92055 6 H(1) 0.00001 0.02853 0.01018 0.00952 7 C(13) 0.04335 48.73745 17.39074 16.25707 8 H(1) -0.01320 -58.98184 -21.04619 -19.67423 9 C(13) 0.00437 4.91582 1.75409 1.63974 10 H(1) 0.00514 22.98708 8.20236 7.66766 11 H(1) -0.00019 -0.82965 -0.29604 -0.27674 12 C(13) 0.01762 19.80681 7.06756 6.60684 13 H(1) -0.00045 -2.02228 -0.72160 -0.67456 14 H(1) 0.00110 4.92298 1.75664 1.64213 15 H(1) -0.00049 -2.20826 -0.78796 -0.73660 16 O(17) 0.04381 -26.55853 -9.47674 -8.85897 17 O(17) 0.04314 -26.14922 -9.33069 -8.72244 18 H(1) 0.00135 6.02607 2.15025 2.01008 19 O(17) 0.02376 -14.40448 -5.13988 -4.80482 20 O(17) 0.02610 -15.82317 -5.64610 -5.27804 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004073 0.010226 -0.006153 2 Atom -0.001971 0.005655 -0.003684 3 Atom -0.002546 0.002586 -0.000040 4 Atom -0.000076 0.001202 -0.001126 5 Atom 0.032139 -0.012440 -0.019700 6 Atom -0.000149 -0.007640 0.007789 7 Atom -0.251290 0.353292 -0.102003 8 Atom 0.094145 -0.026718 -0.067426 9 Atom -0.007996 0.016465 -0.008469 10 Atom 0.002637 -0.007294 0.004657 11 Atom -0.005271 0.002454 0.002817 12 Atom 0.005620 0.012939 -0.018560 13 Atom -0.002421 0.005739 -0.003318 14 Atom -0.000985 0.000448 0.000538 15 Atom 0.004008 -0.000620 -0.003388 16 Atom 0.079344 -0.161797 0.082453 17 Atom 1.886006 -0.881822 -1.004184 18 Atom 0.002866 0.000732 -0.003598 19 Atom -0.023180 0.245802 -0.222621 20 Atom -0.036644 0.025557 0.011087 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007901 0.001840 -0.006141 2 Atom -0.002522 0.000230 -0.000573 3 Atom -0.000721 0.000464 -0.005178 4 Atom -0.001812 0.001774 -0.002647 5 Atom -0.003713 -0.012619 -0.007316 6 Atom 0.000957 0.005112 -0.002767 7 Atom 0.171050 -0.093222 -0.365606 8 Atom 0.092780 -0.068164 -0.049141 9 Atom 0.019909 0.013054 0.017992 10 Atom 0.002301 0.010328 0.001341 11 Atom 0.002216 -0.000852 0.009384 12 Atom 0.030559 -0.007583 -0.007836 13 Atom 0.002750 0.000827 -0.002258 14 Atom 0.003667 0.001754 0.002499 15 Atom 0.004342 -0.002006 0.001146 16 Atom 0.075296 0.193321 0.071297 17 Atom 0.642083 0.289061 0.058661 18 Atom -0.006248 -0.000892 0.000731 19 Atom 0.371915 -0.134636 -0.204353 20 Atom -0.024991 0.013757 -0.027193 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0086 -1.154 -0.412 -0.385 0.4647 0.4447 0.7657 1 C(13) Bbb -0.0070 -0.938 -0.335 -0.313 0.7996 0.1606 -0.5786 Bcc 0.0156 2.093 0.747 0.698 -0.3803 0.8812 -0.2810 Baa -0.0037 -1.987 -0.709 -0.663 -0.0702 0.0420 0.9966 2 H(1) Bbb -0.0027 -1.455 -0.519 -0.485 0.9551 0.2911 0.0550 Bcc 0.0065 3.442 1.228 1.148 -0.2878 0.9558 -0.0605 Baa -0.0041 -2.173 -0.775 -0.725 0.0523 0.6165 0.7856 3 H(1) Bbb -0.0026 -1.398 -0.499 -0.466 0.9944 0.0403 -0.0978 Bcc 0.0067 3.571 1.274 1.191 -0.0920 0.7863 -0.6110 Baa -0.0030 -1.593 -0.568 -0.531 -0.2552 0.4353 0.8634 4 H(1) Bbb -0.0014 -0.723 -0.258 -0.241 0.8316 0.5544 -0.0337 Bcc 0.0043 2.316 0.826 0.773 -0.4933 0.7094 -0.5035 Baa -0.0270 -3.621 -1.292 -1.208 0.2117 0.4817 0.8504 5 C(13) Bbb -0.0081 -1.093 -0.390 -0.365 -0.0692 0.8753 -0.4786 Bcc 0.0351 4.714 1.682 1.573 0.9749 -0.0425 -0.2187 Baa -0.0086 -4.584 -1.636 -1.529 -0.2497 0.9390 0.2365 6 H(1) Bbb -0.0019 -1.035 -0.369 -0.345 0.8723 0.3242 -0.3662 Bcc 0.0105 5.619 2.005 1.874 0.4205 -0.1149 0.9000 Baa -0.3053 -40.966 -14.618 -13.665 -0.1536 0.5098 0.8465 7 C(13) Bbb -0.2956 -39.664 -14.153 -13.230 0.9627 -0.1160 0.2446 Bcc 0.6009 80.630 28.771 26.895 0.2228 0.8524 -0.4730 Baa -0.1006 -53.693 -19.159 -17.910 0.0720 0.4880 0.8699 8 H(1) Bbb -0.0727 -38.795 -13.843 -12.941 -0.5622 0.7402 -0.3687 Bcc 0.1733 92.488 33.002 30.851 0.8238 0.4625 -0.3276 Baa -0.0214 -2.873 -1.025 -0.958 0.7694 -0.1051 -0.6301 9 C(13) Bbb -0.0167 -2.239 -0.799 -0.747 0.4455 -0.6187 0.6471 Bcc 0.0381 5.112 1.824 1.705 0.4579 0.7785 0.4292 Baa -0.0081 -4.305 -1.536 -1.436 -0.4453 0.8532 0.2715 10 H(1) Bbb -0.0063 -3.337 -1.191 -1.113 -0.5934 -0.5083 0.6241 Bcc 0.0143 7.642 2.727 2.549 0.6705 0.1168 0.7326 Baa -0.0083 -4.443 -1.585 -1.482 -0.5859 0.5972 -0.5477 11 H(1) Bbb -0.0037 -1.999 -0.713 -0.667 0.8085 0.3848 -0.4452 Bcc 0.0121 6.442 2.299 2.149 0.0551 0.7037 0.7084 Baa -0.0217 -2.910 -1.038 -0.971 0.7376 -0.5686 0.3642 12 C(13) Bbb -0.0203 -2.729 -0.974 -0.910 -0.1671 0.3688 0.9143 Bcc 0.0420 5.638 2.012 1.881 0.6542 0.7353 -0.1770 Baa -0.0049 -2.621 -0.935 -0.874 -0.5899 0.3103 0.7454 13 H(1) Bbb -0.0020 -1.085 -0.387 -0.362 0.7640 -0.0845 0.6397 Bcc 0.0069 3.706 1.322 1.236 0.2615 0.9469 -0.1873 Baa -0.0040 -2.146 -0.766 -0.716 0.7515 -0.6560 0.0705 14 H(1) Bbb -0.0014 -0.726 -0.259 -0.242 -0.3959 -0.3629 0.8435 Bcc 0.0054 2.872 1.025 0.958 0.5278 0.6618 0.5324 Baa -0.0054 -2.870 -1.024 -0.957 0.4097 -0.5492 0.7284 15 H(1) Bbb -0.0014 -0.729 -0.260 -0.243 -0.2943 0.6762 0.6754 Bcc 0.0067 3.599 1.284 1.201 0.8635 0.4911 -0.1154 Baa -0.1853 13.409 4.785 4.473 -0.1856 0.9746 -0.1255 16 O(17) Bbb -0.1123 8.125 2.899 2.710 -0.7014 -0.0419 0.7116 Bcc 0.2976 -21.535 -7.684 -7.183 0.6882 0.2201 0.6913 Baa -1.0348 74.878 26.718 24.977 -0.1727 0.3757 0.9105 17 O(17) Bbb -1.0213 73.902 26.370 24.651 -0.1591 0.9016 -0.4022 Bcc 2.0561 -148.780 -53.088 -49.628 0.9720 0.2144 0.0959 Baa -0.0045 -2.422 -0.864 -0.808 0.6461 0.7630 0.0200 18 H(1) Bbb -0.0037 -1.979 -0.706 -0.660 0.0611 -0.0778 0.9951 Bcc 0.0082 4.401 1.571 1.468 0.7608 -0.6417 -0.0969 Baa -0.3000 21.710 7.747 7.242 -0.1725 0.4463 0.8781 19 O(17) Bbb -0.2812 20.348 7.261 6.787 0.8188 -0.4306 0.3797 Bcc 0.5812 -42.058 -15.007 -14.029 0.5476 0.7845 -0.2911 Baa -0.0458 3.313 1.182 1.105 0.9501 0.2999 -0.0864 20 O(17) Bbb -0.0094 0.678 0.242 0.226 -0.1034 0.5639 0.8193 Bcc 0.0551 -3.991 -1.424 -1.331 -0.2944 0.7695 -0.5668 --------------------------------------------------------------------------------- 1\1\GINC-NODE351\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,-1.3284116857,1.6031812426,-0.9287674521\H,-1.2027659751 ,2.2294331868,-0.0470071203\H,-0.6010259652,1.8995968517,-1.6829131872 \H,-2.3267812374,1.7684978316,-1.3308607033\C,-1.1530151988,0.14189834 39,-0.5907387706\H,-1.3188385255,-0.4870872214,-1.4712987822\C,0.19048 98259,-0.31040011,0.0260971186\H,-0.4654950908,-1.2670340468,0.6213123 431\C,0.853019537,0.5242312525,1.0936239719\H,1.4596388152,-0.12961449 35,1.7189166061\H,0.052474713,0.9089610469,1.72701388\C,1.7264466083,1 .6625593302,0.5622774608\H,1.1556318208,2.3698439446,-0.0362536587\H,2 .1640844823,2.2084131876,1.3972868731\H,2.5382121158,1.2764243593,-0.0 51117216\O,-2.0807368153,-0.2014770238,0.4231529742\O,-1.7174428857,-1 .4962967143,0.793613042\H,2.1416145058,-2.1942524997,-0.6488666582\O,0 .9813590484,-0.7816335446,-0.9977465817\O,2.2284929071,-1.2477179236,- 0.4925451394\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8113913\S2=0. 759969\S2-1=0.\S2A=0.750048\RMSD=5.061e-09\RMSF=6.600e-06\Dipole=0.918 0692,0.3227398,-0.4011103\Quadrupole=-3.9037845,3.8906261,0.0131584,-5 .1787918,3.7411377,1.4228417\PG=C01 [X(C5H11O4)]\\@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 5 days 0 hours 23 minutes 51.0 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 19:32:50 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts059.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.3284116857,1.6031812426,-0.9287674521 H,0,-1.2027659751,2.2294331868,-0.0470071203 H,0,-0.6010259652,1.8995968517,-1.6829131872 H,0,-2.3267812374,1.7684978316,-1.3308607033 C,0,-1.1530151988,0.1418983439,-0.5907387706 H,0,-1.3188385255,-0.4870872214,-1.4712987822 C,0,0.1904898259,-0.31040011,0.0260971186 H,0,-0.4654950908,-1.2670340468,0.6213123431 C,0,0.853019537,0.5242312525,1.0936239719 H,0,1.4596388152,-0.1296144935,1.7189166061 H,0,0.052474713,0.9089610469,1.72701388 C,0,1.7264466083,1.6625593302,0.5622774608 H,0,1.1556318208,2.3698439446,-0.0362536587 H,0,2.1640844823,2.2084131876,1.3972868731 H,0,2.5382121158,1.2764243593,-0.051117216 O,0,-2.0807368153,-0.2014770238,0.4231529742 O,0,-1.7174428857,-1.4962967143,0.793613042 H,0,2.1416145058,-2.1942524997,-0.6488666582 O,0,0.9813590484,-0.7816335446,-0.9977465817 O,0,2.2284929071,-1.2477179236,-0.4925451394 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) 1.0889 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0889 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5101 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0948 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.546 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4165 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3037 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5084 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3769 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2844 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0909 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.53 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0883 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0894 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0883 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3949 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.9633 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.424 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.1004 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5132 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.2171 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.3842 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.9294 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.6369 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.9976 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 118.2525 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 108.5857 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.527 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 109.7087 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 102.2776 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 87.683 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 120.146 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 107.6141 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.6924 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 112.1706 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 117.6038 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 133.053 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 108.587 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 106.4833 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 114.6223 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.6829 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 109.1494 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 110.9875 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 112.031 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 109.6294 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 110.9515 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 107.8562 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 108.1712 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.0691 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 104.1542 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 93.012 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 110.5643 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 100.6642 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 177.7708 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -58.7137 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 57.0962 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -61.2894 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 62.226 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 178.036 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 57.76 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -178.7246 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -62.9146 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 151.4242 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 42.2629 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -96.0309 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -82.8594 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 167.9793 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 29.6855 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 32.2647 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -76.8966 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 144.8096 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -171.9444 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 66.5875 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -46.1929 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) -12.1614 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) 108.8136 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) -120.2533 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) 152.7309 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) 38.1889 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) -84.9373 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 54.9038 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) -59.6382 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) 177.2356 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) -72.959 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) 172.499 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) 49.3728 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) -178.5683 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) -83.7744 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) 41.915 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) -14.274 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 60.396 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) -179.9002 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -60.6136 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -177.5777 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -57.8738 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 61.4127 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -60.2749 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 59.4289 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 178.7155 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) 35.2731 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) 111.6971 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 -1.328412 1.603181 -0.928767 2 1 0 -1.202766 2.229433 -0.047007 3 1 0 -0.601026 1.899597 -1.682913 4 1 0 -2.326781 1.768498 -1.330861 5 6 0 -1.153015 0.141898 -0.590739 6 1 0 -1.318839 -0.487087 -1.471299 7 6 0 0.190490 -0.310400 0.026097 8 1 0 -0.465495 -1.267034 0.621312 9 6 0 0.853020 0.524231 1.093624 10 1 0 1.459639 -0.129614 1.718917 11 1 0 0.052475 0.908961 1.727014 12 6 0 1.726447 1.662559 0.562277 13 1 0 1.155632 2.369844 -0.036254 14 1 0 2.164084 2.208413 1.397287 15 1 0 2.538212 1.276424 -0.051117 16 8 0 -2.080737 -0.201477 0.423153 17 8 0 -1.717443 -1.496297 0.793613 18 1 0 2.141615 -2.194252 -0.648867 19 8 0 0.981359 -0.781634 -0.997747 20 8 0 2.228493 -1.247718 -0.492545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088797 0.000000 3 H 1.088893 1.773999 0.000000 4 H 1.088922 1.767527 1.766171 0.000000 5 C 1.510091 2.157758 2.141738 2.138068 0.000000 6 H 2.159550 3.069456 2.501259 2.474537 1.094763 7 C 2.623094 2.897802 2.903670 3.535506 1.545984 8 H 3.374242 3.635313 3.918594 4.060766 1.981626 9 C 3.164308 2.904308 3.422724 4.187775 2.647155 10 H 4.217350 3.971397 4.465029 5.219286 3.497740 11 H 3.072778 2.542917 3.610544 3.968660 2.722787 12 C 3.399838 3.045137 3.242560 4.474802 3.454440 13 H 2.748604 2.362598 2.453256 3.763619 3.255925 14 H 4.239618 3.663620 4.150763 5.272968 4.384733 15 H 3.978419 3.860461 3.592481 5.054507 3.899167 16 O 2.377072 2.627015 3.322585 2.649132 1.416528 17 O 3.567170 3.853907 4.348754 3.942533 2.217812 18 H 5.151692 5.578182 5.034971 6.011245 4.039253 19 O 3.320714 3.839379 3.187851 4.190218 2.360957 20 O 4.579245 4.905367 4.396447 5.527283 3.657222 6 7 8 9 10 6 H 0.000000 7 C 2.133421 0.000000 8 H 2.390718 1.303743 0.000000 9 C 3.509781 1.508366 2.273805 0.000000 10 H 4.245609 2.123455 2.490903 1.089262 0.000000 11 H 3.749487 2.097381 2.495160 1.090904 1.748947 12 C 4.246195 2.557190 3.659318 1.530031 2.149625 13 H 4.042822 2.849403 4.035756 2.185059 3.069256 14 H 5.255974 3.481330 4.426687 2.155823 2.462938 15 H 4.472553 2.834744 3.992944 2.171659 2.504653 16 O 2.061798 2.308243 1.945170 3.095660 3.770733 17 O 2.511417 2.373950 1.284376 3.283263 3.580203 18 H 3.945319 2.794882 3.044685 3.476623 3.214688 19 O 2.366837 1.376877 2.224939 2.468924 2.834456 20 O 3.757669 2.302392 2.915240 2.747301 2.594582 11 12 13 14 15 11 H 0.000000 12 C 2.174098 0.000000 13 H 2.541702 1.088265 0.000000 14 H 2.501238 1.089369 1.760135 0.000000 15 H 3.078258 1.088263 1.762758 1.762512 0.000000 16 O 2.735638 4.241301 4.158946 4.977451 4.872762 17 O 3.128755 4.678917 4.887768 5.399588 5.148995 18 H 4.431619 4.063771 4.709398 4.854968 3.544036 19 O 3.338451 2.993812 3.299492 4.009414 2.748727 20 O 3.783221 3.135987 3.800788 3.939601 2.581100 16 17 18 19 20 16 O 0.000000 17 O 1.394913 0.000000 18 H 4.790473 4.178542 0.000000 19 O 3.425196 3.317114 1.861022 0.000000 20 O 4.527978 4.157692 0.963282 1.424011 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 -1.313013 1.596317 -0.948973 2 1 0 -1.194981 2.230544 -0.071873 3 1 0 -0.573337 1.880066 -1.696002 4 1 0 -2.304615 1.764482 -1.366342 5 6 0 -1.152570 0.137337 -0.593992 6 1 0 -1.310812 -0.499333 -1.470415 7 6 0 0.179171 -0.318014 0.045686 8 1 0 -0.491611 -1.264030 0.641381 9 6 0 0.832964 0.522731 1.113802 10 1 0 1.426366 -0.128963 1.753849 11 1 0 0.026595 0.919365 1.732286 12 6 0 1.721574 1.649564 0.583131 13 1 0 1.163985 2.354714 -0.030202 14 1 0 2.151632 2.200766 1.418565 15 1 0 2.538880 1.251649 -0.015193 16 8 0 -2.096432 -0.189361 0.410470 17 8 0 -1.747380 -1.482864 0.798790 18 1 0 2.125959 -2.222049 -0.583623 19 8 0 0.980577 -0.805016 -0.962465 20 8 0 2.217383 -1.274611 -0.435589 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115655 1.2544549 1.0238376 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.2285101849 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.2158362415 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.93D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts059.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 = 0.7600 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) = -497.811391298 A.U. after 1 cycles NFock= 1 Conv=0.10D-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 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 0.76820632D+02 **** Warning!!: The largest beta MO coefficient is 0.73693676D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 9.03D+01 3.46D+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= 1.38D+01 4.52D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.22D+00 1.61D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.39D-02 1.72D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 3.26D-04 1.53D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 5.34D-06 2.69D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 8.27D-08 2.01D-05. 48 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 9.83D-10 2.10D-06. 8 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.05D-11 2.74D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.20D-13 3.32D-08. 1 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.77D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 480 with 63 vectors. Isotropic polarizability for W= 0.000000 90.40 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 -- -19.35743 -19.33861 -19.31697 -19.30440 -10.37316 Alpha occ. eigenvalues -- -10.36035 -10.30116 -10.29254 -10.28406 -1.27734 Alpha occ. eigenvalues -- -1.24558 -1.06196 -0.98411 -0.90174 -0.85461 Alpha occ. eigenvalues -- -0.80373 -0.73893 -0.68113 -0.64593 -0.63593 Alpha occ. eigenvalues -- -0.61473 -0.58160 -0.55869 -0.53518 -0.53232 Alpha occ. eigenvalues -- -0.51357 -0.49685 -0.49186 -0.47752 -0.46708 Alpha occ. eigenvalues -- -0.45190 -0.43785 -0.43298 -0.41691 -0.40219 Alpha occ. eigenvalues -- -0.33739 -0.31123 Alpha virt. eigenvalues -- 0.02566 0.03334 0.03643 0.04460 0.05102 Alpha virt. eigenvalues -- 0.05451 0.05827 0.06478 0.06739 0.07681 Alpha virt. eigenvalues -- 0.07983 0.08886 0.09807 0.11106 0.11357 Alpha virt. eigenvalues -- 0.11432 0.11879 0.11934 0.12424 0.13236 Alpha virt. eigenvalues -- 0.13413 0.13862 0.14285 0.14493 0.14817 Alpha virt. eigenvalues -- 0.15503 0.16065 0.16314 0.16500 0.17333 Alpha virt. eigenvalues -- 0.18441 0.18877 0.19679 0.19784 0.20740 Alpha virt. eigenvalues -- 0.21248 0.21478 0.22239 0.23114 0.23197 Alpha virt. eigenvalues -- 0.23767 0.24173 0.24829 0.25336 0.26068 Alpha virt. eigenvalues -- 0.26148 0.26548 0.26850 0.27311 0.28386 Alpha virt. eigenvalues -- 0.28451 0.28666 0.29486 0.30340 0.31051 Alpha virt. eigenvalues -- 0.31273 0.31596 0.32073 0.32298 0.32816 Alpha virt. eigenvalues -- 0.33817 0.34456 0.35334 0.35488 0.35569 Alpha virt. eigenvalues -- 0.36155 0.36883 0.37317 0.37497 0.38241 Alpha virt. eigenvalues -- 0.38608 0.39165 0.39492 0.40194 0.40523 Alpha virt. eigenvalues -- 0.41054 0.41388 0.41961 0.42227 0.42641 Alpha virt. eigenvalues -- 0.43016 0.43515 0.44594 0.44941 0.45217 Alpha virt. eigenvalues -- 0.45469 0.46319 0.46560 0.47349 0.47891 Alpha virt. eigenvalues -- 0.48454 0.48836 0.49377 0.49866 0.50092 Alpha virt. eigenvalues -- 0.51288 0.52048 0.52479 0.53029 0.53390 Alpha virt. eigenvalues -- 0.54163 0.54483 0.55091 0.55684 0.56289 Alpha virt. eigenvalues -- 0.57295 0.57764 0.58129 0.58442 0.58890 Alpha virt. eigenvalues -- 0.59568 0.59856 0.60743 0.62447 0.62475 Alpha virt. eigenvalues -- 0.62723 0.63011 0.64215 0.64356 0.65210 Alpha virt. eigenvalues -- 0.66245 0.67028 0.67572 0.68240 0.69451 Alpha virt. eigenvalues -- 0.69674 0.71249 0.72382 0.72953 0.73568 Alpha virt. eigenvalues -- 0.74252 0.74788 0.76107 0.76511 0.76862 Alpha virt. eigenvalues -- 0.77477 0.77884 0.78738 0.79433 0.79772 Alpha virt. eigenvalues -- 0.80243 0.81726 0.82055 0.82493 0.83230 Alpha virt. eigenvalues -- 0.83679 0.84769 0.85115 0.85937 0.86628 Alpha virt. eigenvalues -- 0.87646 0.88150 0.88850 0.88942 0.89472 Alpha virt. eigenvalues -- 0.89792 0.90610 0.91108 0.91816 0.92658 Alpha virt. eigenvalues -- 0.93088 0.94104 0.95166 0.95243 0.95784 Alpha virt. eigenvalues -- 0.96514 0.97128 0.98333 0.98997 0.99236 Alpha virt. eigenvalues -- 1.00659 1.01113 1.01307 1.01709 1.03257 Alpha virt. eigenvalues -- 1.03305 1.04394 1.04657 1.05324 1.05713 Alpha virt. eigenvalues -- 1.06279 1.07511 1.07778 1.08677 1.09549 Alpha virt. eigenvalues -- 1.09777 1.10772 1.10861 1.11590 1.12342 Alpha virt. eigenvalues -- 1.13078 1.14114 1.15141 1.15219 1.15740 Alpha virt. eigenvalues -- 1.16663 1.16993 1.17467 1.18454 1.19600 Alpha virt. eigenvalues -- 1.19766 1.20629 1.21791 1.22541 1.22878 Alpha virt. eigenvalues -- 1.24423 1.25192 1.25618 1.26562 1.27379 Alpha virt. eigenvalues -- 1.28131 1.29785 1.30180 1.30411 1.31903 Alpha virt. eigenvalues -- 1.31925 1.32896 1.33742 1.33975 1.35538 Alpha virt. eigenvalues -- 1.36789 1.37632 1.38437 1.38758 1.39573 Alpha virt. eigenvalues -- 1.40209 1.41749 1.42146 1.42805 1.44275 Alpha virt. eigenvalues -- 1.44819 1.45419 1.45982 1.47122 1.48712 Alpha virt. eigenvalues -- 1.48931 1.49598 1.49793 1.51171 1.51950 Alpha virt. eigenvalues -- 1.52285 1.53183 1.53929 1.54146 1.54437 Alpha virt. eigenvalues -- 1.55150 1.56409 1.57481 1.58155 1.58901 Alpha virt. eigenvalues -- 1.58957 1.59561 1.60670 1.62309 1.62780 Alpha virt. eigenvalues -- 1.63855 1.64206 1.64394 1.64529 1.66065 Alpha virt. eigenvalues -- 1.66602 1.66770 1.68128 1.68642 1.69386 Alpha virt. eigenvalues -- 1.70779 1.71526 1.71968 1.72291 1.73515 Alpha virt. eigenvalues -- 1.74244 1.74995 1.76094 1.76865 1.77505 Alpha virt. eigenvalues -- 1.77718 1.78860 1.80371 1.81235 1.82179 Alpha virt. eigenvalues -- 1.82585 1.84812 1.84998 1.85866 1.86378 Alpha virt. eigenvalues -- 1.87337 1.88747 1.89259 1.89799 1.91391 Alpha virt. eigenvalues -- 1.91818 1.92912 1.94180 1.95119 1.95297 Alpha virt. eigenvalues -- 1.97149 1.98292 1.99274 2.01504 2.02255 Alpha virt. eigenvalues -- 2.02771 2.03174 2.04646 2.05546 2.06832 Alpha virt. eigenvalues -- 2.07640 2.09106 2.10681 2.11781 2.11984 Alpha virt. eigenvalues -- 2.13468 2.15078 2.15296 2.16838 2.18469 Alpha virt. eigenvalues -- 2.18787 2.20349 2.21601 2.21962 2.22792 Alpha virt. eigenvalues -- 2.24089 2.24975 2.26152 2.27017 2.27890 Alpha virt. eigenvalues -- 2.29004 2.30018 2.30311 2.31413 2.32722 Alpha virt. eigenvalues -- 2.34218 2.35130 2.36686 2.37576 2.38214 Alpha virt. eigenvalues -- 2.39523 2.40227 2.41930 2.43325 2.43959 Alpha virt. eigenvalues -- 2.45888 2.46925 2.48229 2.50682 2.51549 Alpha virt. eigenvalues -- 2.52854 2.54398 2.57111 2.58819 2.59795 Alpha virt. eigenvalues -- 2.60397 2.64044 2.64616 2.67677 2.68692 Alpha virt. eigenvalues -- 2.69846 2.71381 2.72687 2.74480 2.75933 Alpha virt. eigenvalues -- 2.77635 2.80064 2.83186 2.84406 2.85136 Alpha virt. eigenvalues -- 2.85576 2.88587 2.89276 2.90883 2.93208 Alpha virt. eigenvalues -- 2.95391 2.96291 2.98858 3.02269 3.04446 Alpha virt. eigenvalues -- 3.04614 3.06578 3.10110 3.13171 3.14212 Alpha virt. eigenvalues -- 3.15910 3.17325 3.19064 3.20749 3.21321 Alpha virt. eigenvalues -- 3.23242 3.24699 3.25280 3.27240 3.29718 Alpha virt. eigenvalues -- 3.30995 3.31413 3.33811 3.34242 3.35743 Alpha virt. eigenvalues -- 3.37166 3.39159 3.40563 3.41251 3.43343 Alpha virt. eigenvalues -- 3.44743 3.45877 3.47406 3.49247 3.49628 Alpha virt. eigenvalues -- 3.50511 3.52046 3.54374 3.55769 3.56837 Alpha virt. eigenvalues -- 3.57826 3.58510 3.60338 3.61306 3.62092 Alpha virt. eigenvalues -- 3.63676 3.65118 3.66121 3.67638 3.68728 Alpha virt. eigenvalues -- 3.70876 3.71656 3.73222 3.73770 3.76349 Alpha virt. eigenvalues -- 3.76882 3.78153 3.79103 3.80515 3.81911 Alpha virt. eigenvalues -- 3.82971 3.84102 3.85515 3.86280 3.87493 Alpha virt. eigenvalues -- 3.89960 3.90769 3.91753 3.93027 3.95185 Alpha virt. eigenvalues -- 3.95949 3.96315 3.97014 3.99066 4.01481 Alpha virt. eigenvalues -- 4.01927 4.02184 4.04669 4.06148 4.06978 Alpha virt. eigenvalues -- 4.08168 4.10266 4.10994 4.12683 4.13418 Alpha virt. eigenvalues -- 4.13591 4.15960 4.16901 4.19022 4.20862 Alpha virt. eigenvalues -- 4.23193 4.23977 4.26536 4.28300 4.29786 Alpha virt. eigenvalues -- 4.30601 4.31876 4.33862 4.34746 4.35045 Alpha virt. eigenvalues -- 4.36307 4.36756 4.37798 4.38867 4.41324 Alpha virt. eigenvalues -- 4.43384 4.44636 4.45530 4.48497 4.49298 Alpha virt. eigenvalues -- 4.51488 4.52711 4.53680 4.55471 4.56738 Alpha virt. eigenvalues -- 4.59077 4.60485 4.61927 4.63164 4.65603 Alpha virt. eigenvalues -- 4.66700 4.67749 4.67799 4.69727 4.72177 Alpha virt. eigenvalues -- 4.73491 4.73721 4.76647 4.79513 4.80426 Alpha virt. eigenvalues -- 4.82519 4.84199 4.84713 4.86184 4.88374 Alpha virt. eigenvalues -- 4.89819 4.90915 4.93531 4.96617 4.98414 Alpha virt. eigenvalues -- 4.99390 4.99796 5.01483 5.02163 5.04412 Alpha virt. eigenvalues -- 5.06344 5.07197 5.07772 5.08382 5.12008 Alpha virt. eigenvalues -- 5.14041 5.14920 5.17958 5.19591 5.19738 Alpha virt. eigenvalues -- 5.20448 5.23132 5.23436 5.24362 5.27290 Alpha virt. eigenvalues -- 5.28107 5.30586 5.31488 5.33785 5.36853 Alpha virt. eigenvalues -- 5.41013 5.43288 5.44999 5.45863 5.47118 Alpha virt. eigenvalues -- 5.48915 5.51127 5.53279 5.54466 5.61077 Alpha virt. eigenvalues -- 5.63989 5.64434 5.67693 5.70000 5.72612 Alpha virt. eigenvalues -- 5.76134 5.83536 5.87499 5.90063 5.93589 Alpha virt. eigenvalues -- 5.94477 5.95265 5.97085 6.00977 6.02228 Alpha virt. eigenvalues -- 6.03052 6.05486 6.08932 6.11493 6.14625 Alpha virt. eigenvalues -- 6.19050 6.21541 6.26488 6.27671 6.32846 Alpha virt. eigenvalues -- 6.36133 6.43140 6.44050 6.47979 6.49591 Alpha virt. eigenvalues -- 6.52496 6.55132 6.56088 6.59798 6.60621 Alpha virt. eigenvalues -- 6.62747 6.64704 6.65281 6.68145 6.70699 Alpha virt. eigenvalues -- 6.73837 6.74080 6.77340 6.80244 6.84471 Alpha virt. eigenvalues -- 6.88957 6.90697 6.91365 6.94560 6.95964 Alpha virt. eigenvalues -- 6.99025 7.01281 7.02091 7.04168 7.06468 Alpha virt. eigenvalues -- 7.08444 7.12456 7.15157 7.18733 7.21924 Alpha virt. eigenvalues -- 7.23954 7.30975 7.34872 7.38623 7.43246 Alpha virt. eigenvalues -- 7.47839 7.56549 7.62999 7.65556 7.72730 Alpha virt. eigenvalues -- 7.82559 7.90746 8.00079 8.24103 8.35060 Alpha virt. eigenvalues -- 8.43941 14.12347 14.96987 15.29727 15.72408 Alpha virt. eigenvalues -- 17.09808 17.52594 17.98590 18.79177 19.26219 Beta occ. eigenvalues -- -19.35443 -19.33846 -19.31579 -19.29242 -10.36696 Beta occ. eigenvalues -- -10.36045 -10.30107 -10.29244 -10.28355 -1.27247 Beta occ. eigenvalues -- -1.23282 -1.05673 -0.96466 -0.89525 -0.84938 Beta occ. eigenvalues -- -0.79477 -0.73657 -0.67484 -0.63869 -0.62494 Beta occ. eigenvalues -- -0.60338 -0.57155 -0.55157 -0.53073 -0.52912 Beta occ. eigenvalues -- -0.50818 -0.49205 -0.47948 -0.47019 -0.46137 Beta occ. eigenvalues -- -0.44366 -0.42893 -0.41810 -0.41197 -0.38459 Beta occ. eigenvalues -- -0.32010 Beta virt. eigenvalues -- -0.05139 0.02644 0.03402 0.03691 0.04495 Beta virt. eigenvalues -- 0.05145 0.05496 0.05868 0.06519 0.06789 Beta virt. eigenvalues -- 0.07762 0.08193 0.09000 0.09953 0.11197 Beta virt. eigenvalues -- 0.11420 0.11499 0.11935 0.11999 0.12504 Beta virt. eigenvalues -- 0.13306 0.13520 0.13971 0.14413 0.14773 Beta virt. eigenvalues -- 0.14982 0.15594 0.16118 0.16355 0.16564 Beta virt. eigenvalues -- 0.17438 0.18524 0.18969 0.19728 0.19818 Beta virt. eigenvalues -- 0.21163 0.21334 0.21841 0.22392 0.23318 Beta virt. eigenvalues -- 0.23479 0.23904 0.24276 0.24941 0.25612 Beta virt. eigenvalues -- 0.26248 0.26287 0.26910 0.27048 0.27443 Beta virt. eigenvalues -- 0.28463 0.28540 0.28727 0.29591 0.30506 Beta virt. eigenvalues -- 0.31189 0.31401 0.31774 0.32202 0.32677 Beta virt. eigenvalues -- 0.32943 0.34031 0.34540 0.35410 0.35618 Beta virt. eigenvalues -- 0.35933 0.36244 0.36997 0.37534 0.37653 Beta virt. eigenvalues -- 0.38401 0.38752 0.39341 0.39559 0.40307 Beta virt. eigenvalues -- 0.40621 0.41189 0.41482 0.42047 0.42361 Beta virt. eigenvalues -- 0.42742 0.43215 0.43571 0.44654 0.45105 Beta virt. eigenvalues -- 0.45392 0.45590 0.46369 0.46809 0.47481 Beta virt. eigenvalues -- 0.48088 0.48615 0.48981 0.49424 0.49998 Beta virt. eigenvalues -- 0.50139 0.51321 0.52130 0.52566 0.53135 Beta virt. eigenvalues -- 0.53610 0.54252 0.54614 0.55213 0.55818 Beta virt. eigenvalues -- 0.56375 0.57363 0.57850 0.58275 0.58536 Beta virt. eigenvalues -- 0.59000 0.59646 0.59938 0.60936 0.62489 Beta virt. eigenvalues -- 0.62539 0.62824 0.63097 0.64303 0.64468 Beta virt. eigenvalues -- 0.65320 0.66329 0.67119 0.67721 0.68324 Beta virt. eigenvalues -- 0.69564 0.69774 0.71352 0.72447 0.73167 Beta virt. eigenvalues -- 0.73656 0.74327 0.74894 0.76226 0.76583 Beta virt. eigenvalues -- 0.76969 0.77649 0.77986 0.78825 0.79520 Beta virt. eigenvalues -- 0.79843 0.80352 0.81746 0.82173 0.82582 Beta virt. eigenvalues -- 0.83281 0.83785 0.84850 0.85210 0.86050 Beta virt. eigenvalues -- 0.86687 0.87730 0.88243 0.88903 0.88989 Beta virt. eigenvalues -- 0.89580 0.89922 0.90698 0.91250 0.91889 Beta virt. eigenvalues -- 0.92753 0.93176 0.94270 0.95277 0.95328 Beta virt. eigenvalues -- 0.95857 0.96619 0.97179 0.98465 0.99079 Beta virt. eigenvalues -- 0.99378 1.00753 1.01265 1.01444 1.01932 Beta virt. eigenvalues -- 1.03301 1.03485 1.04500 1.04844 1.05430 Beta virt. eigenvalues -- 1.05769 1.06320 1.07571 1.07856 1.08782 Beta virt. eigenvalues -- 1.09620 1.09873 1.10814 1.10942 1.11712 Beta virt. eigenvalues -- 1.12472 1.13150 1.14157 1.15275 1.15340 Beta virt. eigenvalues -- 1.15794 1.16757 1.17120 1.17556 1.18561 Beta virt. eigenvalues -- 1.19734 1.19884 1.20712 1.21846 1.22653 Beta virt. eigenvalues -- 1.22977 1.24474 1.25252 1.25730 1.26628 Beta virt. eigenvalues -- 1.27440 1.28187 1.29861 1.30256 1.30516 Beta virt. eigenvalues -- 1.31961 1.32032 1.33001 1.33792 1.34046 Beta virt. eigenvalues -- 1.35603 1.36956 1.37706 1.38497 1.38905 Beta virt. eigenvalues -- 1.39677 1.40329 1.41866 1.42283 1.42881 Beta virt. eigenvalues -- 1.44381 1.44911 1.45518 1.46093 1.47249 Beta virt. eigenvalues -- 1.48757 1.49123 1.49719 1.49924 1.51322 Beta virt. eigenvalues -- 1.52081 1.52380 1.53263 1.54093 1.54244 Beta virt. eigenvalues -- 1.54574 1.55242 1.56548 1.57578 1.58276 Beta virt. eigenvalues -- 1.58998 1.59123 1.59683 1.60783 1.62411 Beta virt. eigenvalues -- 1.62897 1.64026 1.64312 1.64535 1.64622 Beta virt. eigenvalues -- 1.66138 1.66699 1.66911 1.68245 1.68770 Beta virt. eigenvalues -- 1.69517 1.70910 1.71673 1.72054 1.72443 Beta virt. eigenvalues -- 1.73679 1.74433 1.75150 1.76174 1.77063 Beta virt. eigenvalues -- 1.77700 1.77934 1.79076 1.80511 1.81387 Beta virt. eigenvalues -- 1.82300 1.82816 1.84876 1.85104 1.85995 Beta virt. eigenvalues -- 1.86551 1.87480 1.88865 1.89438 1.89925 Beta virt. eigenvalues -- 1.91675 1.91938 1.93093 1.94424 1.95436 Beta virt. eigenvalues -- 1.95501 1.97372 1.98606 1.99512 2.01677 Beta virt. eigenvalues -- 2.02417 2.02899 2.03232 2.04843 2.05701 Beta virt. eigenvalues -- 2.07027 2.07851 2.09310 2.10813 2.11864 Beta virt. eigenvalues -- 2.12214 2.13574 2.15180 2.15467 2.17018 Beta virt. eigenvalues -- 2.18671 2.18896 2.20476 2.21787 2.22182 Beta virt. eigenvalues -- 2.23001 2.24315 2.25147 2.26287 2.27201 Beta virt. eigenvalues -- 2.28406 2.29180 2.30281 2.30642 2.31591 Beta virt. eigenvalues -- 2.32983 2.34505 2.35311 2.36946 2.37800 Beta virt. eigenvalues -- 2.38542 2.39827 2.40620 2.42090 2.43604 Beta virt. eigenvalues -- 2.44319 2.46058 2.47188 2.48562 2.50950 Beta virt. eigenvalues -- 2.51771 2.53075 2.54687 2.57410 2.59177 Beta virt. eigenvalues -- 2.60030 2.60627 2.64367 2.64837 2.67971 Beta virt. eigenvalues -- 2.68886 2.70100 2.71701 2.72913 2.74928 Beta virt. eigenvalues -- 2.76100 2.77842 2.80386 2.83490 2.84682 Beta virt. eigenvalues -- 2.85321 2.85849 2.88808 2.89526 2.91127 Beta virt. eigenvalues -- 2.93592 2.95631 2.96617 2.99529 3.02534 Beta virt. eigenvalues -- 3.04884 3.04972 3.07123 3.10316 3.13366 Beta virt. eigenvalues -- 3.14461 3.16241 3.17633 3.19360 3.21040 Beta virt. eigenvalues -- 3.21801 3.23499 3.25167 3.25547 3.27418 Beta virt. eigenvalues -- 3.29977 3.31328 3.31871 3.33967 3.34429 Beta virt. eigenvalues -- 3.35973 3.37369 3.39484 3.40801 3.41483 Beta virt. eigenvalues -- 3.43596 3.44922 3.46180 3.47630 3.49543 Beta virt. eigenvalues -- 3.49854 3.50678 3.52305 3.54831 3.56332 Beta virt. eigenvalues -- 3.57133 3.57983 3.58767 3.60662 3.61490 Beta virt. eigenvalues -- 3.62438 3.63979 3.65371 3.66408 3.67782 Beta virt. eigenvalues -- 3.68891 3.71197 3.71753 3.73428 3.74010 Beta virt. eigenvalues -- 3.76505 3.77068 3.78298 3.79227 3.80791 Beta virt. eigenvalues -- 3.82257 3.83272 3.84336 3.85781 3.86881 Beta virt. eigenvalues -- 3.87904 3.90149 3.91016 3.92262 3.93280 Beta virt. eigenvalues -- 3.95561 3.96148 3.96669 3.97247 3.99272 Beta virt. eigenvalues -- 4.01715 4.02304 4.02605 4.04882 4.06423 Beta virt. eigenvalues -- 4.07145 4.08383 4.10561 4.11144 4.13057 Beta virt. eigenvalues -- 4.13558 4.13789 4.16147 4.17114 4.19219 Beta virt. eigenvalues -- 4.21016 4.23433 4.24400 4.26740 4.28707 Beta virt. eigenvalues -- 4.30028 4.30890 4.32173 4.34067 4.35082 Beta virt. eigenvalues -- 4.35312 4.36875 4.37147 4.38051 4.39618 Beta virt. eigenvalues -- 4.41605 4.43805 4.44922 4.45744 4.48747 Beta virt. eigenvalues -- 4.49648 4.51687 4.53054 4.53887 4.55698 Beta virt. eigenvalues -- 4.56853 4.59266 4.60587 4.62187 4.63299 Beta virt. eigenvalues -- 4.65773 4.66942 4.67946 4.68009 4.69945 Beta virt. eigenvalues -- 4.72330 4.73603 4.73872 4.76827 4.79656 Beta virt. eigenvalues -- 4.80735 4.82717 4.84513 4.84979 4.86299 Beta virt. eigenvalues -- 4.88517 4.89905 4.91152 4.93745 4.96761 Beta virt. eigenvalues -- 4.98549 4.99499 4.99908 5.01600 5.02332 Beta virt. eigenvalues -- 5.04644 5.06539 5.07296 5.07955 5.08563 Beta virt. eigenvalues -- 5.12216 5.14139 5.15151 5.18204 5.19678 Beta virt. eigenvalues -- 5.19867 5.20573 5.23276 5.23579 5.24435 Beta virt. eigenvalues -- 5.27396 5.28262 5.30715 5.31595 5.34071 Beta virt. eigenvalues -- 5.37028 5.41269 5.43397 5.45103 5.45919 Beta virt. eigenvalues -- 5.47298 5.49115 5.51361 5.53429 5.54654 Beta virt. eigenvalues -- 5.61380 5.64102 5.64555 5.68303 5.70232 Beta virt. eigenvalues -- 5.72881 5.76440 5.83842 5.87683 5.90804 Beta virt. eigenvalues -- 5.93880 5.94631 5.95569 5.97201 6.01117 Beta virt. eigenvalues -- 6.02316 6.03264 6.05760 6.09117 6.11950 Beta virt. eigenvalues -- 6.15312 6.19418 6.22236 6.27128 6.27954 Beta virt. eigenvalues -- 6.33067 6.36473 6.43495 6.44523 6.48488 Beta virt. eigenvalues -- 6.49737 6.52823 6.55261 6.56795 6.60584 Beta virt. eigenvalues -- 6.61326 6.63098 6.65364 6.66747 6.69121 Beta virt. eigenvalues -- 6.71697 6.74444 6.74657 6.77785 6.80819 Beta virt. eigenvalues -- 6.85073 6.89443 6.91405 6.92352 6.95017 Beta virt. eigenvalues -- 6.96247 6.99890 7.01909 7.03147 7.05223 Beta virt. eigenvalues -- 7.08086 7.09621 7.13125 7.16166 7.20532 Beta virt. eigenvalues -- 7.22697 7.24765 7.32404 7.35599 7.39202 Beta virt. eigenvalues -- 7.44045 7.48722 7.58113 7.63859 7.66712 Beta virt. eigenvalues -- 7.73551 7.82961 7.91744 8.01947 8.24208 Beta virt. eigenvalues -- 8.35330 8.44422 14.13871 14.97184 15.30050 Beta virt. eigenvalues -- 15.72590 17.10018 17.52722 17.98849 18.79416 Beta virt. eigenvalues -- 19.26459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.029561 0.265794 0.317459 0.574735 -0.258688 -0.118630 2 H 0.265794 0.538455 -0.010190 -0.068236 0.047688 0.015662 3 H 0.317459 -0.010190 0.349931 -0.019190 0.048798 -0.002641 4 H 0.574735 -0.068236 -0.019190 0.525978 -0.131354 -0.027844 5 C -0.258688 0.047688 0.048798 -0.131354 5.895730 0.430757 6 H -0.118630 0.015662 -0.002641 -0.027844 0.430757 0.539760 7 C 0.081251 -0.096777 0.002209 0.025015 -0.433685 -0.153452 8 H 0.016646 -0.005648 -0.002234 0.003863 -0.060586 -0.046920 9 C -0.043326 0.000620 0.006126 -0.010026 0.009178 0.033487 10 H 0.007072 0.004571 0.000267 0.000188 0.000532 0.000062 11 H -0.004715 0.000428 0.001662 -0.002626 -0.006290 0.006758 12 C -0.020259 -0.014375 -0.004539 0.002380 -0.042589 -0.000209 13 H 0.020927 -0.012757 0.001460 0.003298 -0.011980 -0.003450 14 H -0.005786 -0.001473 -0.000693 -0.000268 0.006321 0.000737 15 H 0.001488 -0.001623 -0.001306 0.000999 -0.009263 -0.000052 16 O 0.066019 0.027371 -0.001304 -0.008882 -0.130074 -0.068188 17 O -0.010682 -0.002821 -0.000863 0.001716 0.029247 0.029347 18 H -0.000114 -0.000119 -0.000258 0.000087 -0.008523 -0.001799 19 O 0.003894 0.002480 0.011737 -0.005641 0.060907 0.023040 20 O -0.000067 0.000584 0.000135 0.000156 0.028659 -0.001959 7 8 9 10 11 12 1 C 0.081251 0.016646 -0.043326 0.007072 -0.004715 -0.020259 2 H -0.096777 -0.005648 0.000620 0.004571 0.000428 -0.014375 3 H 0.002209 -0.002234 0.006126 0.000267 0.001662 -0.004539 4 H 0.025015 0.003863 -0.010026 0.000188 -0.002626 0.002380 5 C -0.433685 -0.060586 0.009178 0.000532 -0.006290 -0.042589 6 H -0.153452 -0.046920 0.033487 0.000062 0.006758 -0.000209 7 C 6.977558 0.284734 -0.184710 -0.041002 -0.156109 0.063040 8 H 0.284734 0.655473 -0.081507 -0.070775 -0.065618 0.019981 9 C -0.184710 -0.081507 5.679354 0.362418 0.413600 -0.038313 10 H -0.041002 -0.070775 0.362418 0.715095 -0.103035 -0.108091 11 H -0.156109 -0.065618 0.413600 -0.103035 0.654463 -0.047023 12 C 0.063040 0.019981 -0.038313 -0.108091 -0.047023 5.991465 13 H 0.012046 0.005516 0.013341 0.013095 -0.022929 0.336134 14 H -0.003325 0.000609 -0.029800 -0.032198 0.008607 0.458996 15 H -0.041910 -0.000428 0.019290 -0.015604 0.006902 0.407862 16 O 0.052136 -0.038596 -0.005550 0.018410 0.002262 0.006010 17 O -0.258621 0.036481 0.043092 -0.002567 0.035691 -0.004862 18 H 0.024688 0.010914 -0.000071 -0.009461 0.001652 -0.003416 19 O -0.547751 -0.017377 0.054271 -0.010194 0.026680 0.010377 20 O -0.102654 0.014230 -0.056837 -0.005475 0.009294 -0.002359 13 14 15 16 17 18 1 C 0.020927 -0.005786 0.001488 0.066019 -0.010682 -0.000114 2 H -0.012757 -0.001473 -0.001623 0.027371 -0.002821 -0.000119 3 H 0.001460 -0.000693 -0.001306 -0.001304 -0.000863 -0.000258 4 H 0.003298 -0.000268 0.000999 -0.008882 0.001716 0.000087 5 C -0.011980 0.006321 -0.009263 -0.130074 0.029247 -0.008523 6 H -0.003450 0.000737 -0.000052 -0.068188 0.029347 -0.001799 7 C 0.012046 -0.003325 -0.041910 0.052136 -0.258621 0.024688 8 H 0.005516 0.000609 -0.000428 -0.038596 0.036481 0.010914 9 C 0.013341 -0.029800 0.019290 -0.005550 0.043092 -0.000071 10 H 0.013095 -0.032198 -0.015604 0.018410 -0.002567 -0.009461 11 H -0.022929 0.008607 0.006902 0.002262 0.035691 0.001652 12 C 0.336134 0.458996 0.407862 0.006010 -0.004862 -0.003416 13 H 0.387576 -0.026358 -0.003379 0.000572 -0.000567 -0.000040 14 H -0.026358 0.382661 0.018453 -0.001033 -0.000170 -0.000050 15 H -0.003379 0.018453 0.357399 0.000520 0.000129 0.004588 16 O 0.000572 -0.001033 0.000520 8.747109 -0.217166 0.000262 17 O -0.000567 -0.000170 0.000129 -0.217166 8.826337 -0.001315 18 H -0.000040 -0.000050 0.004588 0.000262 -0.001315 0.755208 19 O -0.000974 0.000519 0.023522 0.011556 0.003876 0.029652 20 O -0.000448 0.000680 -0.029475 0.000769 0.008459 0.091847 19 20 1 C 0.003894 -0.000067 2 H 0.002480 0.000584 3 H 0.011737 0.000135 4 H -0.005641 0.000156 5 C 0.060907 0.028659 6 H 0.023040 -0.001959 7 C -0.547751 -0.102654 8 H -0.017377 0.014230 9 C 0.054271 -0.056837 10 H -0.010194 -0.005475 11 H 0.026680 0.009294 12 C 0.010377 -0.002359 13 H -0.000974 -0.000448 14 H 0.000519 0.000680 15 H 0.023522 -0.029475 16 O 0.011556 0.000769 17 O 0.003876 0.008459 18 H 0.029652 0.091847 19 O 9.049788 -0.197223 20 O -0.197223 8.480625 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.004425 -0.004561 -0.006889 0.006846 0.000668 0.001782 2 H -0.004561 -0.002239 -0.001936 0.002283 0.006650 0.002366 3 H -0.006889 -0.001936 0.009260 -0.002914 0.005041 -0.003903 4 H 0.006846 0.002283 -0.002914 0.001735 -0.006374 0.001040 5 C 0.000668 0.006650 0.005041 -0.006374 -0.003227 -0.003816 6 H 0.001782 0.002366 -0.003903 0.001040 -0.003816 0.022692 7 C 0.000693 -0.005194 0.007222 -0.002179 -0.052957 -0.047348 8 H -0.002739 -0.000982 -0.000301 -0.000058 0.004332 -0.006949 9 C 0.002139 0.002240 -0.004633 0.000815 0.024049 0.008045 10 H 0.000636 0.000438 -0.000238 0.000016 0.000472 0.000555 11 H -0.000414 0.000842 -0.000828 0.000195 0.001351 0.001222 12 C 0.000041 -0.000847 0.000621 0.000101 0.000574 -0.001185 13 H -0.000968 -0.000088 0.001180 -0.000311 -0.000294 -0.000317 14 H -0.000023 -0.000178 0.000191 0.000034 0.000093 -0.000047 15 H -0.000139 -0.000121 0.000068 -0.000009 0.000498 -0.000072 16 O 0.002045 -0.000073 -0.000563 0.002033 0.002300 -0.000184 17 O 0.002310 0.002351 -0.000972 -0.000627 0.013803 0.016584 18 H -0.000164 -0.000076 0.000036 0.000006 0.000064 -0.000246 19 O 0.000628 0.000314 -0.000634 0.000393 0.001304 0.006679 20 O 0.000523 0.000400 -0.000674 -0.000004 0.004316 0.002235 7 8 9 10 11 12 1 C 0.000693 -0.002739 0.002139 0.000636 -0.000414 0.000041 2 H -0.005194 -0.000982 0.002240 0.000438 0.000842 -0.000847 3 H 0.007222 -0.000301 -0.004633 -0.000238 -0.000828 0.000621 4 H -0.002179 -0.000058 0.000815 0.000016 0.000195 0.000101 5 C -0.052957 0.004332 0.024049 0.000472 0.001351 0.000574 6 H -0.047348 -0.006949 0.008045 0.000555 0.001222 -0.001185 7 C 1.066113 0.035328 -0.165396 -0.019103 -0.021445 0.009930 8 H 0.035328 -0.085599 0.006312 0.001723 0.002286 -0.002208 9 C -0.165396 0.006312 0.043573 0.010495 0.006311 -0.008172 10 H -0.019103 0.001723 0.010495 0.015718 0.000550 -0.001434 11 H -0.021445 0.002286 0.006311 0.000550 -0.000238 -0.001804 12 C 0.009930 -0.002208 -0.008172 -0.001434 -0.001804 0.043477 13 H 0.002728 -0.000937 -0.001582 -0.000720 -0.000011 -0.004881 14 H 0.002511 -0.000236 -0.003620 -0.001379 -0.000659 0.003293 15 H 0.001263 0.000078 -0.001371 -0.001206 0.000502 -0.000685 16 O 0.003954 0.001690 -0.007569 -0.000574 -0.002373 0.000953 17 O -0.162215 -0.061147 0.032941 0.003346 0.005860 -0.002735 18 H 0.011178 -0.000742 -0.003652 -0.000451 -0.000120 0.000148 19 O -0.098890 0.002961 0.007675 -0.000594 0.000868 0.000796 20 O -0.043360 0.001309 0.016582 0.002794 0.000653 -0.002046 13 14 15 16 17 18 1 C -0.000968 -0.000023 -0.000139 0.002045 0.002310 -0.000164 2 H -0.000088 -0.000178 -0.000121 -0.000073 0.002351 -0.000076 3 H 0.001180 0.000191 0.000068 -0.000563 -0.000972 0.000036 4 H -0.000311 0.000034 -0.000009 0.002033 -0.000627 0.000006 5 C -0.000294 0.000093 0.000498 0.002300 0.013803 0.000064 6 H -0.000317 -0.000047 -0.000072 -0.000184 0.016584 -0.000246 7 C 0.002728 0.002511 0.001263 0.003954 -0.162215 0.011178 8 H -0.000937 -0.000236 0.000078 0.001690 -0.061147 -0.000742 9 C -0.001582 -0.003620 -0.001371 -0.007569 0.032941 -0.003652 10 H -0.000720 -0.001379 -0.001206 -0.000574 0.003346 -0.000451 11 H -0.000011 -0.000659 0.000502 -0.002373 0.005860 -0.000120 12 C -0.004881 0.003293 -0.000685 0.000953 -0.002735 0.000148 13 H 0.003457 0.000310 0.001184 0.000128 -0.000614 0.000109 14 H 0.000310 0.001121 -0.000266 0.000121 -0.000202 -0.000012 15 H 0.001184 -0.000266 -0.001359 0.000006 -0.000070 0.000029 16 O 0.000128 0.000121 0.000006 0.056168 -0.033656 0.000045 17 O -0.000614 -0.000202 -0.000070 -0.033656 0.628812 -0.001052 18 H 0.000109 -0.000012 0.000029 0.000045 -0.001052 0.002842 19 O 0.001721 0.000183 0.000568 0.000026 0.013195 0.000589 20 O -0.001371 -0.000402 -0.000989 -0.000526 0.004854 -0.004293 19 20 1 C 0.000628 0.000523 2 H 0.000314 0.000400 3 H -0.000634 -0.000674 4 H 0.000393 -0.000004 5 C 0.001304 0.004316 6 H 0.006679 0.002235 7 C -0.098890 -0.043360 8 H 0.002961 0.001309 9 C 0.007675 0.016582 10 H -0.000594 0.002794 11 H 0.000868 0.000653 12 C 0.000796 -0.002046 13 H 0.001721 -0.001371 14 H 0.000183 -0.000402 15 H 0.000568 -0.000989 16 O 0.000026 -0.000526 17 O 0.013195 0.004854 18 H 0.000589 -0.004293 19 O 0.162927 -0.009734 20 O -0.009734 0.023920 Mulliken charges and spin densities: 1 2 1 C -0.922579 0.006839 2 H 0.310366 0.001588 3 H 0.303432 -0.000866 4 H 0.135653 0.003019 5 C 0.535215 -0.001156 6 H 0.345535 -0.000865 7 C 0.497319 0.522831 8 H 0.341242 -0.105880 9 C -0.184638 -0.034818 10 H 0.276692 0.011045 11 H 0.240346 -0.007252 12 C -1.010210 0.033934 13 H 0.288918 -0.001278 14 H 0.223572 0.000833 15 H 0.261889 -0.002091 16 O -0.462199 0.023948 17 O -0.514740 0.460766 18 H 0.106268 0.004240 19 O -0.533142 0.090977 20 O -0.238939 -0.005814 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.173127 0.010580 5 C 0.880749 -0.002022 7 C 0.497319 0.522831 9 C 0.332400 -0.031025 12 C -0.235831 0.031398 16 O -0.462199 0.023948 17 O -0.173498 0.354886 19 O -0.533142 0.090977 20 O -0.132671 -0.001574 APT charges: 1 1 C 0.025969 2 H 0.006066 3 H 0.019416 4 H 0.001836 5 C 0.308683 6 H -0.040865 7 C 0.640615 8 H -0.282783 9 C -0.022417 10 H 0.002674 11 H 0.009618 12 C 0.053418 13 H -0.008727 14 H -0.025837 15 H 0.011025 16 O -0.313793 17 O 0.023642 18 H 0.261031 19 O -0.390647 20 O -0.278924 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053287 5 C 0.267818 7 C 0.640615 9 C -0.010125 12 C 0.029878 16 O -0.313793 17 O -0.259141 19 O -0.390647 20 O -0.017893 Electronic spatial extent (au): = 1281.9945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3529 Y= 0.7938 Z= -0.9956 Tot= 2.6754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.7318 YY= -49.8802 ZZ= -55.1278 XY= -6.8654 XZ= 5.0398 YZ= 1.7315 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4852 YY= 5.3664 ZZ= 0.1188 XY= -6.8654 XZ= 5.0398 YZ= 1.7315 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.7835 YYY= -26.2604 ZZZ= -1.7054 XYY= 16.8104 XXY= -3.6656 XXZ= -7.5432 XZZ= 0.8367 YZZ= -1.2504 YYZ= -5.7489 XYZ= 0.7462 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -844.3967 YYYY= -471.1308 ZZZZ= -272.5237 XXXY= -36.2966 XXXZ= 4.9730 YYYX= -57.3314 YYYZ= 15.3953 ZZZX= -4.9690 ZZZY= 4.5060 XXYY= -199.4763 XXZZ= -180.7746 YYZZ= -126.8457 XXYZ= 9.0338 YYXZ= -6.8042 ZZXY= -5.3697 N-N= 5.142158362415D+02 E-N=-2.195222469607D+03 KE= 4.949746704584D+02 Exact polarizability: 109.193 3.207 86.991 -2.054 -3.044 75.011 Approx polarizability: 107.237 0.671 92.714 -4.757 -4.621 85.416 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00377 4.24125 1.51338 1.41473 2 H(1) -0.00020 -0.87169 -0.31104 -0.29077 3 H(1) 0.00017 0.75190 0.26830 0.25081 4 H(1) 0.00132 5.91040 2.10898 1.97150 5 C(13) -0.01579 -17.74936 -6.33341 -5.92055 6 H(1) 0.00001 0.02853 0.01018 0.00952 7 C(13) 0.04335 48.73752 17.39076 16.25709 8 H(1) -0.01320 -58.98176 -21.04616 -19.67420 9 C(13) 0.00437 4.91582 1.75409 1.63974 10 H(1) 0.00514 22.98708 8.20236 7.66767 11 H(1) -0.00019 -0.82965 -0.29604 -0.27674 12 C(13) 0.01762 19.80682 7.06757 6.60684 13 H(1) -0.00045 -2.02228 -0.72160 -0.67456 14 H(1) 0.00110 4.92298 1.75664 1.64213 15 H(1) -0.00049 -2.20827 -0.78796 -0.73660 16 O(17) 0.04381 -26.55848 -9.47672 -8.85895 17 O(17) 0.04314 -26.14919 -9.33068 -8.72243 18 H(1) 0.00135 6.02608 2.15025 2.01008 19 O(17) 0.02376 -14.40448 -5.13988 -4.80482 20 O(17) 0.02610 -15.82322 -5.64612 -5.27806 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004073 0.010226 -0.006153 2 Atom -0.001971 0.005655 -0.003684 3 Atom -0.002546 0.002586 -0.000040 4 Atom -0.000076 0.001202 -0.001126 5 Atom 0.032139 -0.012440 -0.019700 6 Atom -0.000149 -0.007640 0.007789 7 Atom -0.251290 0.353292 -0.102003 8 Atom 0.094145 -0.026718 -0.067426 9 Atom -0.007996 0.016465 -0.008469 10 Atom 0.002637 -0.007294 0.004657 11 Atom -0.005271 0.002454 0.002817 12 Atom 0.005620 0.012939 -0.018560 13 Atom -0.002421 0.005739 -0.003318 14 Atom -0.000985 0.000448 0.000538 15 Atom 0.004008 -0.000620 -0.003388 16 Atom 0.079344 -0.161797 0.082453 17 Atom 1.886006 -0.881822 -1.004184 18 Atom 0.002866 0.000732 -0.003598 19 Atom -0.023180 0.245801 -0.222621 20 Atom -0.036644 0.025557 0.011087 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007901 0.001840 -0.006141 2 Atom -0.002522 0.000230 -0.000573 3 Atom -0.000721 0.000464 -0.005178 4 Atom -0.001812 0.001774 -0.002647 5 Atom -0.003713 -0.012619 -0.007316 6 Atom 0.000957 0.005112 -0.002767 7 Atom 0.171050 -0.093222 -0.365606 8 Atom 0.092780 -0.068164 -0.049141 9 Atom 0.019909 0.013054 0.017992 10 Atom 0.002301 0.010328 0.001341 11 Atom 0.002216 -0.000852 0.009384 12 Atom 0.030559 -0.007583 -0.007836 13 Atom 0.002750 0.000827 -0.002258 14 Atom 0.003667 0.001754 0.002499 15 Atom 0.004342 -0.002006 0.001146 16 Atom 0.075296 0.193321 0.071297 17 Atom 0.642083 0.289060 0.058661 18 Atom -0.006248 -0.000892 0.000731 19 Atom 0.371915 -0.134636 -0.204352 20 Atom -0.024991 0.013757 -0.027193 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0086 -1.154 -0.412 -0.385 0.4647 0.4447 0.7657 1 C(13) Bbb -0.0070 -0.938 -0.335 -0.313 0.7996 0.1606 -0.5786 Bcc 0.0156 2.093 0.747 0.698 -0.3803 0.8812 -0.2810 Baa -0.0037 -1.987 -0.709 -0.663 -0.0702 0.0420 0.9966 2 H(1) Bbb -0.0027 -1.455 -0.519 -0.485 0.9551 0.2911 0.0550 Bcc 0.0065 3.442 1.228 1.148 -0.2878 0.9558 -0.0605 Baa -0.0041 -2.173 -0.775 -0.725 0.0523 0.6165 0.7856 3 H(1) Bbb -0.0026 -1.398 -0.499 -0.466 0.9944 0.0403 -0.0978 Bcc 0.0067 3.571 1.274 1.191 -0.0920 0.7863 -0.6110 Baa -0.0030 -1.593 -0.568 -0.531 -0.2552 0.4353 0.8634 4 H(1) Bbb -0.0014 -0.723 -0.258 -0.241 0.8316 0.5544 -0.0337 Bcc 0.0043 2.316 0.826 0.773 -0.4933 0.7094 -0.5035 Baa -0.0270 -3.621 -1.292 -1.208 0.2117 0.4817 0.8504 5 C(13) Bbb -0.0081 -1.093 -0.390 -0.365 -0.0692 0.8753 -0.4786 Bcc 0.0351 4.714 1.682 1.573 0.9749 -0.0425 -0.2187 Baa -0.0086 -4.584 -1.636 -1.529 -0.2497 0.9390 0.2365 6 H(1) Bbb -0.0019 -1.035 -0.369 -0.345 0.8723 0.3242 -0.3662 Bcc 0.0105 5.619 2.005 1.874 0.4205 -0.1149 0.9000 Baa -0.3053 -40.966 -14.618 -13.665 -0.1536 0.5098 0.8465 7 C(13) Bbb -0.2956 -39.664 -14.153 -13.230 0.9627 -0.1160 0.2446 Bcc 0.6009 80.630 28.771 26.895 0.2228 0.8524 -0.4730 Baa -0.1006 -53.693 -19.159 -17.910 0.0720 0.4880 0.8699 8 H(1) Bbb -0.0727 -38.795 -13.843 -12.941 -0.5622 0.7402 -0.3687 Bcc 0.1733 92.488 33.002 30.851 0.8238 0.4625 -0.3276 Baa -0.0214 -2.873 -1.025 -0.958 0.7694 -0.1051 -0.6301 9 C(13) Bbb -0.0167 -2.239 -0.799 -0.747 0.4455 -0.6187 0.6471 Bcc 0.0381 5.112 1.824 1.705 0.4579 0.7785 0.4292 Baa -0.0081 -4.305 -1.536 -1.436 -0.4453 0.8532 0.2715 10 H(1) Bbb -0.0063 -3.337 -1.191 -1.113 -0.5934 -0.5083 0.6241 Bcc 0.0143 7.642 2.727 2.549 0.6705 0.1168 0.7326 Baa -0.0083 -4.443 -1.585 -1.482 -0.5859 0.5972 -0.5477 11 H(1) Bbb -0.0037 -1.999 -0.713 -0.667 0.8085 0.3848 -0.4452 Bcc 0.0121 6.442 2.299 2.149 0.0551 0.7037 0.7084 Baa -0.0217 -2.910 -1.038 -0.971 0.7376 -0.5686 0.3642 12 C(13) Bbb -0.0203 -2.729 -0.974 -0.910 -0.1671 0.3688 0.9143 Bcc 0.0420 5.638 2.012 1.881 0.6542 0.7353 -0.1770 Baa -0.0049 -2.621 -0.935 -0.874 -0.5899 0.3103 0.7454 13 H(1) Bbb -0.0020 -1.085 -0.387 -0.362 0.7640 -0.0845 0.6397 Bcc 0.0069 3.706 1.322 1.236 0.2615 0.9469 -0.1873 Baa -0.0040 -2.146 -0.766 -0.716 0.7515 -0.6560 0.0705 14 H(1) Bbb -0.0014 -0.726 -0.259 -0.242 -0.3959 -0.3629 0.8435 Bcc 0.0054 2.872 1.025 0.958 0.5278 0.6618 0.5324 Baa -0.0054 -2.870 -1.024 -0.957 0.4097 -0.5492 0.7284 15 H(1) Bbb -0.0014 -0.729 -0.260 -0.243 -0.2943 0.6762 0.6754 Bcc 0.0067 3.599 1.284 1.201 0.8635 0.4911 -0.1154 Baa -0.1853 13.409 4.785 4.473 -0.1856 0.9746 -0.1255 16 O(17) Bbb -0.1123 8.125 2.899 2.710 -0.7014 -0.0419 0.7116 Bcc 0.2976 -21.535 -7.684 -7.183 0.6882 0.2201 0.6913 Baa -1.0348 74.878 26.718 24.977 -0.1727 0.3757 0.9105 17 O(17) Bbb -1.0213 73.902 26.370 24.651 -0.1591 0.9016 -0.4022 Bcc 2.0561 -148.780 -53.088 -49.628 0.9720 0.2144 0.0959 Baa -0.0045 -2.422 -0.864 -0.808 0.6461 0.7630 0.0199 18 H(1) Bbb -0.0037 -1.979 -0.706 -0.660 0.0611 -0.0778 0.9951 Bcc 0.0082 4.401 1.571 1.468 0.7608 -0.6417 -0.0969 Baa -0.3000 21.710 7.747 7.242 -0.1725 0.4463 0.8781 19 O(17) Bbb -0.2812 20.348 7.261 6.787 0.8188 -0.4306 0.3797 Bcc 0.5812 -42.058 -15.007 -14.029 0.5476 0.7845 -0.2911 Baa -0.0458 3.313 1.182 1.105 0.9501 0.2999 -0.0864 20 O(17) Bbb -0.0094 0.678 0.242 0.226 -0.1034 0.5639 0.8193 Bcc 0.0552 -3.991 -1.424 -1.331 -0.2944 0.7695 -0.5668 --------------------------------------------------------------------------------- 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 ----1994.2919 -6.7760 -2.9082 -0.0011 -0.0010 0.0011 Low frequencies --- 6.8646 79.4625 122.8911 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 57.2725327 10.9589909 81.6053484 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 -- -1994.2919 79.4519 122.8887 Red. masses -- 1.1209 4.1780 3.1026 Frc consts -- 2.6266 0.0155 0.0276 IR Inten -- 1359.0825 4.8289 6.0093 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 0.10 0.19 -0.02 0.00 -0.05 2 1 0.00 0.00 0.00 -0.06 0.00 0.26 -0.10 0.01 -0.06 3 1 0.00 -0.01 0.00 -0.16 0.23 0.17 0.02 0.02 -0.01 4 1 0.00 0.01 -0.01 -0.13 0.09 0.29 0.00 -0.06 -0.12 5 6 0.01 0.01 -0.01 0.01 0.06 0.01 0.03 0.01 -0.01 6 1 0.00 0.00 0.00 0.10 0.16 -0.07 0.00 -0.02 0.01 7 6 -0.03 -0.04 0.04 0.01 0.08 0.02 0.04 0.03 -0.04 8 1 0.89 0.37 -0.24 0.05 0.06 0.01 0.07 0.01 -0.05 9 6 0.00 0.01 -0.01 0.05 0.14 -0.04 0.02 -0.02 0.01 10 1 0.00 0.00 -0.01 0.02 0.17 0.01 0.15 -0.03 -0.13 11 1 0.01 0.01 0.01 0.07 0.23 -0.07 0.02 -0.20 0.12 12 6 0.00 0.00 0.00 0.09 0.04 -0.17 -0.16 0.16 0.09 13 1 0.00 0.00 0.00 0.12 -0.01 -0.26 -0.33 0.28 0.38 14 1 0.00 0.01 0.00 0.11 0.13 -0.23 -0.02 -0.02 0.14 15 1 0.00 0.00 0.00 0.08 -0.06 -0.11 -0.26 0.36 -0.17 16 8 0.01 -0.02 0.01 -0.04 -0.12 -0.08 0.07 0.02 0.03 17 8 -0.05 0.02 0.00 0.07 -0.11 -0.15 0.08 0.02 0.02 18 1 0.00 0.00 0.01 -0.25 -0.16 0.22 -0.29 -0.22 -0.04 19 8 0.01 0.00 -0.01 0.01 0.01 0.05 0.05 0.06 -0.05 20 8 0.00 0.00 0.00 -0.09 -0.16 0.14 -0.08 -0.24 0.00 4 5 6 A A A Frequencies -- 137.8456 189.8614 195.1080 Red. masses -- 1.8815 1.1773 1.5609 Frc consts -- 0.0211 0.0250 0.0350 IR Inten -- 6.5384 102.0487 13.8608 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.06 -0.02 -0.01 -0.02 -0.04 -0.04 -0.07 2 1 -0.06 -0.02 0.11 -0.03 0.00 -0.03 -0.10 0.00 -0.09 3 1 0.16 0.07 0.17 -0.01 -0.02 -0.02 0.01 -0.06 -0.03 4 1 0.11 0.04 -0.06 -0.02 -0.02 -0.03 -0.02 -0.07 -0.14 5 6 0.02 0.01 0.02 -0.01 0.00 0.00 -0.03 -0.02 -0.01 6 1 0.06 0.05 -0.01 0.00 -0.01 0.00 0.02 -0.06 0.01 7 6 0.00 -0.03 0.05 -0.01 0.01 0.01 -0.02 0.05 0.01 8 1 -0.05 0.00 0.06 0.01 0.00 0.00 0.02 0.03 0.01 9 6 0.07 -0.02 -0.01 0.00 0.00 0.01 0.01 0.02 0.02 10 1 0.20 -0.01 -0.12 -0.01 -0.01 0.00 -0.05 -0.03 0.03 11 1 0.13 -0.10 0.11 0.02 0.03 0.01 0.04 0.09 0.01 12 6 -0.07 0.07 -0.07 0.03 -0.03 -0.02 0.12 -0.06 0.04 13 1 -0.26 0.25 0.32 0.01 0.05 0.09 0.09 0.22 0.37 14 1 0.27 -0.16 -0.10 0.16 -0.11 -0.03 0.50 -0.37 0.04 15 1 -0.31 0.18 -0.48 -0.07 -0.05 -0.13 -0.15 -0.10 -0.30 16 8 -0.03 0.00 -0.04 -0.01 -0.01 0.00 -0.03 -0.04 -0.02 17 8 -0.06 0.00 -0.04 0.01 0.00 0.01 0.02 -0.01 0.02 18 1 0.17 0.04 0.03 0.33 0.10 -0.89 -0.23 -0.01 0.36 19 8 -0.04 -0.12 0.05 0.01 0.05 0.01 -0.01 0.08 0.00 20 8 0.05 0.06 -0.01 -0.03 -0.02 0.07 -0.03 0.03 -0.01 7 8 9 A A A Frequencies -- 219.7199 243.2335 254.0889 Red. masses -- 3.5208 3.9695 2.1294 Frc consts -- 0.1001 0.1384 0.0810 IR Inten -- 3.9062 2.5479 0.5779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.06 -0.13 0.05 0.09 0.17 0.00 0.09 2 1 0.12 0.00 0.08 0.00 -0.10 0.18 -0.12 -0.14 0.24 3 1 -0.19 0.09 -0.06 -0.30 0.22 -0.01 0.49 0.06 0.43 4 1 -0.14 0.10 0.27 -0.23 0.06 0.33 0.35 0.15 -0.27 5 6 -0.04 0.03 -0.04 -0.01 0.00 -0.13 -0.01 -0.04 -0.03 6 1 -0.22 0.06 -0.03 0.04 0.08 -0.20 -0.02 0.02 -0.07 7 6 -0.02 -0.06 -0.15 0.00 0.02 -0.11 -0.03 -0.02 -0.04 8 1 0.00 -0.10 -0.19 0.09 0.14 0.02 0.03 -0.02 0.00 9 6 -0.11 -0.10 -0.08 -0.01 0.00 -0.09 -0.13 0.05 -0.04 10 1 -0.13 -0.10 -0.06 -0.08 -0.06 -0.08 -0.21 0.10 0.09 11 1 -0.13 -0.09 -0.11 -0.04 -0.04 -0.11 -0.19 0.12 -0.16 12 6 -0.09 -0.13 -0.10 0.08 0.04 0.15 -0.04 -0.02 -0.04 13 1 -0.14 0.02 0.12 0.15 0.18 0.25 0.03 0.04 -0.03 14 1 0.15 -0.29 -0.11 0.04 -0.14 0.29 0.00 -0.06 -0.03 15 1 -0.26 -0.13 -0.32 0.11 0.12 0.14 -0.07 -0.09 -0.03 16 8 0.10 0.08 0.12 -0.05 -0.04 -0.17 -0.02 -0.05 -0.03 17 8 0.01 0.02 -0.02 0.09 0.11 0.19 0.04 0.00 0.11 18 1 0.04 0.03 0.35 0.22 0.01 -0.06 -0.07 0.00 -0.02 19 8 0.13 0.02 -0.07 -0.02 -0.19 -0.04 0.01 0.06 -0.04 20 8 0.05 0.05 0.19 0.03 0.01 0.03 -0.03 -0.01 -0.01 10 11 12 A A A Frequencies -- 281.5732 287.5044 336.7868 Red. masses -- 2.5699 1.5794 2.9470 Frc consts -- 0.1200 0.0769 0.1969 IR Inten -- 2.5560 1.1076 1.3879 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 -0.02 0.08 -0.01 0.03 0.11 0.00 -0.03 2 1 0.52 0.05 -0.11 0.59 0.01 -0.06 0.25 0.02 -0.06 3 1 -0.01 -0.25 -0.25 -0.26 -0.15 -0.36 0.14 -0.17 -0.06 4 1 0.05 0.18 0.24 -0.11 0.11 0.53 0.13 0.16 -0.01 5 6 -0.04 -0.01 0.02 0.03 -0.02 -0.01 -0.05 -0.01 0.00 6 1 -0.15 -0.03 0.06 0.08 0.00 -0.04 -0.04 0.01 -0.02 7 6 -0.03 0.01 -0.04 0.00 -0.02 0.04 -0.04 0.02 -0.05 8 1 0.04 0.00 -0.01 -0.02 -0.02 0.04 0.04 0.02 -0.02 9 6 -0.08 0.12 -0.07 -0.03 0.00 0.04 0.16 -0.13 -0.06 10 1 -0.18 0.14 0.05 0.00 0.03 0.05 0.34 -0.24 -0.34 11 1 -0.15 0.16 -0.19 -0.02 0.00 0.05 0.30 -0.28 0.22 12 6 0.05 0.10 0.08 -0.06 -0.01 -0.04 0.02 0.03 -0.01 13 1 0.15 0.28 0.19 -0.09 0.00 0.02 -0.04 -0.09 -0.09 14 1 0.10 -0.10 0.19 0.05 -0.02 -0.09 -0.20 0.13 0.04 15 1 0.01 0.10 0.03 -0.13 -0.04 -0.13 0.17 0.17 0.10 16 8 0.05 -0.01 0.12 -0.04 -0.03 -0.08 -0.06 -0.07 -0.02 17 8 0.04 -0.08 -0.10 -0.02 0.02 0.06 0.04 -0.03 0.05 18 1 0.09 0.02 -0.07 -0.09 -0.02 -0.01 -0.07 0.10 0.15 19 8 -0.08 -0.11 -0.02 0.03 0.08 0.02 -0.05 0.06 -0.06 20 8 -0.05 0.02 0.01 0.01 -0.02 -0.05 -0.14 0.10 0.16 13 14 15 A A A Frequencies -- 376.8747 482.0871 586.3039 Red. masses -- 5.1116 4.7282 3.1136 Frc consts -- 0.4278 0.6474 0.6306 IR Inten -- 0.7585 3.9814 4.7675 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.13 -0.11 -0.01 -0.20 0.11 -0.01 0.13 -0.05 2 1 -0.01 0.27 -0.20 -0.13 -0.39 0.26 -0.15 0.44 -0.26 3 1 -0.03 0.08 -0.17 -0.17 0.19 0.11 -0.09 0.06 -0.17 4 1 0.00 0.02 -0.12 -0.11 -0.39 0.28 -0.04 -0.23 -0.12 5 6 0.09 0.14 -0.01 0.21 -0.14 -0.06 0.17 0.11 0.13 6 1 0.16 0.17 -0.05 0.23 -0.20 -0.02 0.24 0.25 0.01 7 6 -0.03 0.05 0.07 0.04 -0.05 0.03 0.08 -0.10 0.00 8 1 0.27 0.13 0.02 -0.03 -0.09 0.06 -0.11 -0.18 -0.03 9 6 -0.09 -0.06 0.15 0.01 0.01 0.02 0.01 -0.01 -0.04 10 1 -0.11 -0.06 0.16 -0.03 0.07 0.11 -0.13 0.16 0.26 11 1 -0.12 -0.04 0.09 -0.04 0.05 -0.06 -0.16 0.11 -0.32 12 6 -0.14 -0.16 -0.04 0.01 0.01 0.00 0.01 0.03 0.00 13 1 -0.22 -0.26 -0.08 -0.01 0.02 0.02 -0.02 0.06 0.07 14 1 -0.01 -0.02 -0.20 0.03 0.01 0.00 -0.01 -0.03 0.05 15 1 -0.24 -0.28 -0.10 0.00 0.02 -0.01 0.03 0.11 -0.03 16 8 0.09 -0.04 -0.04 0.22 0.10 -0.07 0.01 -0.08 -0.02 17 8 0.31 0.00 0.00 -0.05 0.07 -0.06 -0.13 -0.11 0.11 18 1 0.03 0.05 0.01 -0.12 0.10 0.03 0.01 0.02 0.03 19 8 -0.17 -0.11 0.06 -0.13 0.04 -0.04 0.01 -0.01 -0.12 20 8 -0.10 0.07 -0.02 -0.21 0.10 0.04 -0.06 0.03 0.04 16 17 18 A A A Frequencies -- 656.8482 711.7576 767.4147 Red. masses -- 4.7613 3.2492 2.0441 Frc consts -- 1.2103 0.9698 0.7093 IR Inten -- 5.0166 7.1887 10.6910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.16 -0.08 -0.01 0.03 -0.03 0.03 -0.07 0.04 2 1 0.03 -0.03 0.05 0.12 -0.16 0.10 -0.04 0.07 -0.05 3 1 -0.02 0.32 -0.03 0.07 0.05 0.06 -0.01 -0.11 -0.02 4 1 -0.02 0.27 -0.01 0.03 0.32 0.01 0.01 -0.25 0.00 5 6 0.01 -0.01 -0.23 -0.07 -0.03 -0.12 0.10 0.03 0.09 6 1 -0.03 0.04 -0.26 -0.09 -0.09 -0.07 0.17 0.04 0.06 7 6 -0.14 0.01 0.03 0.07 0.13 -0.09 0.01 0.19 -0.07 8 1 -0.12 -0.14 0.04 -0.03 0.03 -0.10 0.03 0.12 0.00 9 6 -0.04 0.01 -0.07 0.07 0.07 0.27 -0.09 0.06 -0.03 10 1 0.17 -0.13 -0.41 -0.02 0.01 0.28 0.20 -0.11 -0.48 11 1 0.18 -0.11 0.28 -0.02 0.06 0.16 0.03 -0.29 0.34 12 6 0.03 0.02 -0.02 0.01 0.02 0.03 -0.05 -0.03 0.01 13 1 0.19 0.13 -0.04 -0.20 -0.25 -0.09 0.24 0.06 -0.14 14 1 -0.03 -0.10 0.10 0.26 0.37 -0.33 0.10 -0.11 -0.02 15 1 0.09 -0.01 0.09 -0.18 -0.16 -0.11 -0.13 -0.38 0.14 16 8 0.25 -0.05 0.02 0.05 -0.03 0.02 0.00 -0.02 0.00 17 8 -0.13 -0.16 0.12 -0.10 -0.07 0.05 -0.06 -0.02 0.01 18 1 -0.11 0.00 -0.04 0.10 0.00 0.01 0.04 -0.01 -0.01 19 8 -0.04 0.06 0.20 0.01 -0.08 -0.14 0.01 -0.04 -0.03 20 8 0.02 -0.01 -0.05 -0.02 0.01 0.02 0.02 -0.01 0.00 19 20 21 A A A Frequencies -- 827.9459 906.6918 948.2513 Red. masses -- 2.0020 2.0201 2.1216 Frc consts -- 0.8086 0.9784 1.1240 IR Inten -- 9.4996 4.0489 7.7556 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 0.08 0.04 -0.10 -0.08 0.06 -0.04 2 1 0.05 -0.05 0.02 -0.11 -0.34 0.21 0.16 -0.11 0.06 3 1 0.04 -0.09 0.02 -0.15 0.74 -0.05 0.11 -0.04 0.10 4 1 0.02 0.02 0.02 -0.09 -0.11 0.24 0.01 0.51 -0.05 5 6 0.02 0.01 0.01 0.12 -0.03 -0.06 -0.05 -0.05 0.03 6 1 0.12 -0.03 0.03 0.04 -0.26 0.14 0.08 -0.23 0.13 7 6 0.03 0.21 -0.06 0.01 0.02 0.01 0.18 0.01 0.06 8 1 0.06 0.19 0.03 0.03 0.07 0.05 -0.01 0.06 0.14 9 6 0.06 -0.05 -0.09 0.01 0.01 -0.02 0.06 0.05 -0.07 10 1 -0.35 -0.16 0.17 0.00 0.00 -0.02 0.24 0.30 0.03 11 1 -0.01 0.27 -0.39 0.01 0.01 -0.02 -0.05 -0.10 -0.13 12 6 -0.02 -0.09 0.01 -0.01 -0.02 0.00 -0.12 -0.08 0.01 13 1 -0.38 -0.22 0.19 -0.01 -0.01 0.02 0.17 0.12 -0.01 14 1 -0.25 0.01 0.05 -0.04 -0.04 0.03 -0.10 -0.34 0.17 15 1 0.07 0.34 -0.14 0.00 -0.01 0.01 -0.06 -0.24 0.18 16 8 0.03 -0.01 0.00 -0.15 0.02 0.11 0.02 -0.03 -0.01 17 8 -0.05 -0.03 0.02 0.02 -0.05 0.00 -0.02 0.03 -0.01 18 1 -0.04 0.00 -0.04 0.01 0.01 0.00 0.01 0.02 -0.01 19 8 -0.02 0.01 0.08 0.02 -0.01 0.00 0.04 -0.02 0.02 20 8 0.02 -0.01 -0.01 -0.02 0.01 -0.01 -0.08 0.03 -0.02 22 23 24 A A A Frequencies -- 982.9048 1019.5713 1031.2157 Red. masses -- 4.4172 2.8372 4.0748 Frc consts -- 2.5143 1.7377 2.5531 IR Inten -- 29.5313 6.2980 15.5030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.02 -0.06 0.05 -0.04 -0.02 -0.02 2 1 0.01 0.07 -0.04 -0.07 0.11 -0.06 0.08 -0.19 0.09 3 1 0.02 -0.12 0.01 -0.04 -0.17 -0.05 0.07 -0.03 0.09 4 1 0.02 -0.03 -0.05 0.01 -0.27 -0.02 -0.02 0.22 0.03 5 6 0.01 0.02 -0.01 -0.04 0.04 -0.05 -0.04 0.01 0.07 6 1 -0.07 0.07 -0.03 -0.17 0.24 -0.17 0.07 -0.13 0.15 7 6 0.09 0.00 -0.10 -0.05 -0.02 -0.02 0.08 0.01 0.00 8 1 0.06 0.02 -0.17 0.09 -0.03 -0.12 0.28 0.12 -0.03 9 6 -0.07 -0.13 0.00 0.06 0.13 0.04 -0.01 -0.11 -0.03 10 1 -0.17 -0.20 0.01 0.19 0.19 -0.01 -0.05 0.01 0.13 11 1 -0.31 -0.39 -0.14 0.32 0.37 0.20 -0.34 -0.40 -0.27 12 6 0.09 0.13 0.00 -0.06 -0.11 -0.01 0.01 0.09 -0.01 13 1 0.05 -0.04 -0.16 -0.05 0.03 0.15 0.18 0.10 -0.15 14 1 0.33 0.33 -0.26 -0.27 -0.26 0.21 0.21 0.06 -0.10 15 1 -0.08 -0.08 -0.10 0.10 0.11 0.07 -0.08 -0.18 0.03 16 8 -0.05 0.00 0.02 -0.03 0.16 -0.05 -0.03 0.26 -0.13 17 8 0.00 0.00 0.00 0.03 -0.15 0.05 0.04 -0.25 0.07 18 1 -0.03 0.06 -0.05 0.06 0.01 0.00 -0.07 -0.01 0.00 19 8 0.22 -0.07 0.22 0.13 -0.05 0.01 -0.12 0.05 0.01 20 8 -0.24 0.08 -0.12 -0.09 0.03 -0.04 0.08 -0.02 0.04 25 26 27 A A A Frequencies -- 1062.5210 1091.6948 1124.9730 Red. masses -- 1.8434 2.0027 2.1782 Frc consts -- 1.2261 1.4062 1.6242 IR Inten -- 13.6628 19.1511 5.2000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.04 -0.02 0.09 -0.02 -0.10 -0.10 -0.02 2 1 0.18 -0.25 0.10 0.01 0.10 -0.02 0.27 -0.34 0.10 3 1 0.13 -0.06 0.13 0.01 0.09 0.01 0.18 -0.30 0.18 4 1 -0.01 0.38 0.00 -0.01 0.21 -0.01 0.01 0.37 -0.07 5 6 0.06 0.03 0.05 0.00 -0.12 0.12 0.13 0.15 -0.07 6 1 0.28 -0.15 0.14 0.05 -0.29 0.23 0.27 0.20 -0.12 7 6 -0.06 0.05 0.04 -0.06 -0.04 0.04 -0.06 -0.07 0.05 8 1 -0.03 -0.08 -0.20 0.03 0.01 0.23 -0.13 -0.10 -0.08 9 6 -0.10 -0.08 0.09 -0.06 0.08 -0.07 0.04 0.05 -0.09 10 1 -0.04 -0.09 0.03 -0.14 -0.26 -0.34 -0.02 0.01 -0.09 11 1 0.07 0.11 0.20 0.16 0.11 0.19 0.06 0.04 -0.06 12 6 0.05 0.03 -0.12 0.05 -0.04 0.08 -0.01 -0.01 0.10 13 1 0.11 0.26 0.09 -0.32 -0.33 0.07 -0.12 -0.23 -0.05 14 1 -0.24 -0.19 0.19 0.04 0.31 -0.15 0.16 0.22 -0.15 15 1 0.28 0.33 0.00 -0.07 0.10 -0.18 -0.19 -0.16 -0.05 16 8 0.00 0.00 -0.01 0.03 0.05 -0.07 -0.05 0.01 0.06 17 8 0.00 0.00 0.00 0.02 -0.02 0.00 0.01 -0.01 0.01 18 1 0.08 -0.01 0.02 0.04 0.00 0.02 0.02 0.00 0.01 19 8 0.05 -0.04 -0.05 0.06 -0.02 -0.04 0.01 0.01 -0.01 20 8 -0.02 0.00 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1173.4398 1199.5202 1218.6685 Red. masses -- 2.1489 2.1151 1.6688 Frc consts -- 1.7434 1.7931 1.4602 IR Inten -- 3.9152 43.3757 8.7073 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.10 -0.02 0.00 0.00 0.03 -0.06 -0.04 2 1 -0.10 -0.44 0.21 0.04 0.01 -0.01 -0.04 -0.26 0.11 3 1 -0.01 0.37 0.01 0.02 -0.03 0.02 0.01 0.08 0.00 4 1 -0.09 -0.07 0.26 0.01 0.09 -0.03 -0.04 -0.07 0.11 5 6 -0.11 0.12 0.16 0.04 -0.01 0.00 -0.08 0.12 -0.01 6 1 -0.13 0.05 0.21 -0.15 0.02 0.02 -0.22 0.31 -0.11 7 6 -0.06 -0.01 -0.04 0.19 -0.06 -0.09 0.10 -0.02 0.07 8 1 -0.04 -0.24 -0.49 0.02 -0.25 -0.64 0.01 0.26 0.62 9 6 0.04 0.02 -0.02 -0.08 0.10 0.02 -0.08 0.02 0.00 10 1 0.04 0.10 0.06 0.13 0.01 -0.25 0.01 -0.05 -0.14 11 1 0.09 0.12 -0.04 0.00 -0.11 0.24 -0.14 -0.26 0.10 12 6 -0.03 0.00 0.04 0.06 -0.07 -0.01 0.06 -0.03 -0.03 13 1 0.02 -0.03 -0.05 -0.21 -0.12 0.17 -0.13 -0.06 0.11 14 1 0.09 0.04 -0.04 -0.17 0.07 0.01 -0.13 0.04 0.03 15 1 -0.09 -0.13 0.03 0.13 0.27 -0.13 0.10 0.19 -0.10 16 8 0.08 -0.05 -0.08 -0.04 0.00 0.00 0.03 -0.02 -0.01 17 8 -0.01 0.02 0.02 0.00 0.01 0.01 -0.02 -0.01 0.00 18 1 0.00 0.00 0.00 -0.12 0.02 -0.03 0.03 0.00 0.01 19 8 0.02 -0.01 0.03 -0.10 0.02 0.07 0.01 0.00 -0.04 20 8 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1264.5651 1323.3539 1351.6552 Red. masses -- 2.1659 1.2312 1.2763 Frc consts -- 2.0407 1.2704 1.3738 IR Inten -- 20.5449 1.0450 7.2014 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.03 0.01 0.01 0.00 0.01 -0.01 -0.03 2 1 -0.14 0.11 -0.02 -0.01 0.02 0.00 -0.07 -0.02 -0.01 3 1 -0.11 0.01 -0.12 0.00 0.00 -0.01 -0.03 0.15 -0.01 4 1 0.02 -0.19 0.01 0.00 -0.02 0.01 -0.01 0.12 0.07 5 6 -0.13 0.00 -0.08 -0.01 -0.01 0.01 -0.07 -0.06 0.05 6 1 0.46 -0.07 -0.15 0.33 -0.08 -0.01 0.67 0.38 -0.42 7 6 0.05 0.08 0.23 -0.10 0.01 -0.06 0.05 -0.04 -0.06 8 1 -0.11 -0.24 -0.59 0.02 0.05 0.07 0.05 0.06 0.10 9 6 -0.03 -0.01 -0.08 -0.02 0.01 0.00 -0.02 -0.02 0.01 10 1 -0.04 -0.04 -0.09 0.45 0.59 0.16 -0.03 -0.08 -0.04 11 1 -0.13 -0.20 -0.07 -0.24 -0.35 -0.05 0.17 0.25 0.08 12 6 0.03 0.00 0.01 0.06 -0.05 0.01 -0.02 0.01 0.00 13 1 -0.09 -0.10 0.01 -0.13 -0.11 0.11 0.05 0.03 -0.04 14 1 -0.02 0.04 0.00 -0.07 0.10 -0.02 0.06 0.00 -0.02 15 1 -0.04 -0.01 -0.07 0.05 0.14 -0.12 0.00 -0.01 0.03 16 8 0.01 0.02 0.02 0.01 0.00 0.01 -0.01 0.02 0.03 17 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.20 -0.04 0.08 -0.05 0.01 -0.03 -0.12 0.03 -0.05 19 8 0.02 -0.02 -0.06 0.01 0.00 0.01 -0.01 0.00 0.02 20 8 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 34 35 36 A A A Frequencies -- 1374.7221 1399.0342 1419.3534 Red. masses -- 1.5389 1.3131 1.2024 Frc consts -- 1.7136 1.5143 1.4272 IR Inten -- 3.2933 4.1839 67.7416 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.07 -0.01 -0.01 0.07 -0.03 2 1 0.00 -0.01 0.04 0.03 0.19 -0.20 0.02 -0.19 0.15 3 1 -0.01 -0.10 -0.04 -0.07 0.35 0.08 0.15 -0.23 0.02 4 1 0.01 -0.12 -0.03 0.06 0.36 -0.02 -0.10 -0.22 0.08 5 6 -0.02 0.05 -0.05 0.05 -0.08 0.04 0.00 -0.03 0.02 6 1 -0.05 -0.23 0.17 -0.40 0.42 -0.23 0.06 0.07 -0.07 7 6 0.08 0.01 0.01 -0.01 0.06 0.04 0.00 -0.01 -0.04 8 1 0.01 0.09 0.07 0.03 -0.06 -0.09 0.03 0.01 0.02 9 6 -0.11 -0.13 -0.05 -0.03 -0.05 -0.02 0.00 0.00 0.01 10 1 0.33 0.36 0.04 0.19 0.21 0.04 0.00 0.00 0.00 11 1 0.40 0.56 0.15 0.01 0.06 -0.05 0.00 0.00 0.00 12 6 0.01 0.02 0.05 0.03 0.03 0.01 0.00 -0.01 0.00 13 1 0.07 -0.07 -0.12 -0.11 -0.12 -0.02 0.02 0.04 0.02 14 1 0.12 0.13 -0.08 -0.05 -0.03 0.08 0.00 0.03 -0.02 15 1 -0.09 0.04 -0.10 -0.08 -0.12 -0.05 0.01 0.01 0.00 16 8 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.01 17 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.00 0.27 -0.06 0.10 0.80 -0.18 0.32 19 8 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.03 0.05 0.02 20 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.03 -0.04 -0.02 37 38 39 A A A Frequencies -- 1420.6401 1426.6763 1487.2734 Red. masses -- 1.2149 1.4518 1.0587 Frc consts -- 1.4446 1.7410 1.3798 IR Inten -- 5.3704 13.3492 0.8395 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.03 -0.10 0.06 0.01 0.01 0.02 2 1 0.06 0.13 -0.12 -0.08 0.28 -0.20 -0.05 -0.20 0.17 3 1 -0.05 0.20 0.05 -0.26 0.30 -0.08 -0.29 -0.05 -0.30 4 1 0.04 0.09 -0.04 0.17 0.31 -0.13 0.15 0.10 -0.30 5 6 0.00 0.00 0.00 -0.04 0.10 -0.03 0.01 -0.01 0.02 6 1 -0.04 0.01 0.00 0.27 -0.36 0.24 -0.04 0.08 -0.03 7 6 0.00 0.01 0.02 0.01 -0.06 -0.07 0.00 0.01 -0.01 8 1 -0.02 -0.01 -0.01 -0.02 0.08 0.11 0.01 0.00 -0.01 9 6 0.01 0.01 0.00 0.01 0.03 0.02 0.00 0.01 -0.05 10 1 -0.01 -0.01 -0.02 -0.06 -0.10 -0.04 -0.29 0.13 0.37 11 1 -0.04 -0.05 -0.03 0.01 0.02 0.02 0.20 -0.26 0.39 12 6 -0.08 -0.10 0.04 0.01 0.02 -0.02 -0.01 0.01 0.01 13 1 0.44 0.27 -0.04 -0.11 -0.04 0.03 0.04 -0.12 -0.18 14 1 0.26 0.28 -0.37 -0.06 -0.09 0.09 0.09 -0.14 0.05 15 1 0.20 0.52 -0.02 -0.02 -0.13 0.04 0.01 0.15 -0.07 16 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.11 -0.02 0.04 0.39 -0.09 0.16 0.03 -0.01 0.01 19 8 0.00 0.00 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1494.1918 1506.2309 1509.2602 Red. masses -- 1.0537 1.0554 1.0485 Frc consts -- 1.3860 1.4108 1.4072 IR Inten -- 8.8086 13.0455 8.1798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.02 -0.02 -0.03 0.02 0.00 0.01 2 1 0.35 0.18 -0.20 -0.36 0.20 -0.11 -0.21 -0.05 0.07 3 1 0.25 0.23 0.35 0.22 -0.15 0.13 -0.12 -0.11 -0.16 4 1 -0.10 -0.25 0.10 -0.15 0.17 0.45 0.04 0.16 -0.01 5 6 -0.02 0.01 -0.01 0.01 0.00 -0.02 0.01 -0.01 0.00 6 1 0.06 -0.05 0.01 -0.02 -0.05 0.03 -0.04 0.03 -0.01 7 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 8 1 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.01 9 6 0.01 0.00 -0.04 -0.01 0.00 -0.04 0.00 -0.02 -0.03 10 1 -0.26 0.07 0.29 -0.11 0.11 0.18 -0.07 0.05 0.11 11 1 0.19 -0.17 0.31 0.11 -0.11 0.21 0.10 0.00 0.09 12 6 0.02 0.00 0.00 -0.02 0.01 -0.02 0.02 -0.03 -0.02 13 1 0.11 0.08 0.01 -0.22 -0.09 0.06 0.01 0.41 0.47 14 1 -0.24 0.10 0.06 0.32 -0.12 -0.10 -0.26 0.45 -0.19 15 1 -0.17 -0.10 -0.17 0.24 0.05 0.31 -0.04 -0.34 0.13 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.01 0.00 0.00 -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 -- 1518.2852 1779.5032 3039.8364 Red. masses -- 1.0484 1.0448 1.0839 Frc consts -- 1.4239 1.9492 5.9012 IR Inten -- 5.3454 16.5982 23.7538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 1 0.45 -0.08 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.05 3 1 -0.05 0.21 0.05 0.00 0.01 -0.01 0.03 0.01 -0.03 4 1 0.07 -0.25 -0.31 0.00 0.00 0.00 -0.05 0.01 -0.02 5 6 -0.02 0.00 0.01 0.01 -0.02 0.02 -0.01 -0.05 -0.06 6 1 0.02 0.02 -0.01 -0.03 0.03 -0.01 0.16 0.58 0.79 7 6 0.00 0.00 0.01 -0.01 -0.04 0.01 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 -0.45 0.83 -0.33 0.00 0.00 0.00 9 6 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.05 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 11 1 0.02 0.02 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 12 6 -0.01 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.33 -0.01 0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.29 -0.02 -0.16 0.00 0.00 0.00 0.00 0.00 0.01 15 1 0.28 -0.09 0.44 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 -0.01 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 46 47 48 A A A Frequencies -- 3064.6692 3068.3101 3076.2721 Red. masses -- 1.0350 1.0359 1.0611 Frc consts -- 5.7277 5.7462 5.9164 IR Inten -- 5.6393 30.6582 6.1241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 -0.07 -0.32 -0.46 0.02 0.07 0.10 0.00 0.00 0.00 3 1 -0.38 -0.14 0.38 0.08 0.03 -0.08 -0.01 0.00 0.00 4 1 0.52 -0.08 0.22 -0.12 0.02 -0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.07 10 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.35 0.38 -0.36 11 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.57 -0.29 -0.43 12 6 -0.01 -0.01 0.00 -0.03 -0.04 0.01 0.00 0.00 -0.01 13 1 -0.07 0.08 -0.07 -0.27 0.31 -0.28 0.03 -0.04 0.03 14 1 0.05 0.07 0.10 0.25 0.32 0.51 0.02 0.03 0.05 15 1 0.08 -0.04 -0.06 0.39 -0.20 -0.29 -0.05 0.03 0.04 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3115.6862 3140.0592 3144.2132 Red. masses -- 1.1023 1.1012 1.1025 Frc consts -- 6.3045 6.3975 6.4215 IR Inten -- 2.1618 23.9674 12.2507 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.09 -0.01 -0.02 2 1 0.00 0.00 0.01 -0.01 -0.05 -0.07 0.02 0.16 0.23 3 1 0.00 0.00 0.00 -0.07 -0.03 0.07 0.32 0.13 -0.35 4 1 -0.01 0.00 0.00 -0.19 0.03 -0.08 0.69 -0.12 0.30 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 0.03 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 -0.07 0.06 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.41 -0.44 0.44 -0.05 0.06 -0.06 0.01 -0.01 0.01 11 1 0.44 -0.22 -0.35 0.04 -0.02 -0.03 0.04 -0.02 -0.03 12 6 0.02 -0.01 0.00 0.01 0.02 0.09 -0.01 0.01 0.02 13 1 -0.11 0.13 -0.12 -0.23 0.29 -0.23 -0.01 0.01 0.00 14 1 0.00 -0.02 -0.02 -0.28 -0.36 -0.55 -0.07 -0.09 -0.14 15 1 -0.12 0.06 0.09 0.35 -0.17 -0.24 0.17 -0.09 -0.12 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 -- 3149.6513 3154.2931 3825.8361 Red. masses -- 1.1031 1.1026 1.0684 Frc consts -- 6.4474 6.4637 9.2134 IR Inten -- 11.3509 14.8854 62.0365 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.09 0.01 0.01 0.01 0.00 0.00 0.00 2 1 0.09 0.43 0.59 -0.02 -0.09 -0.12 0.00 0.00 0.00 3 1 -0.44 -0.17 0.43 -0.01 0.00 0.01 0.00 0.00 0.00 4 1 0.10 -0.02 0.02 -0.12 0.02 -0.05 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.05 0.06 0.00 -0.01 -0.01 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 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.01 0.11 -0.12 0.12 0.00 0.00 0.00 11 1 0.01 -0.01 -0.01 0.13 -0.06 -0.10 0.00 0.00 0.00 12 6 -0.01 0.01 0.00 -0.07 0.05 -0.01 0.00 0.00 0.00 13 1 0.04 -0.05 0.04 0.36 -0.44 0.40 0.00 0.00 0.00 14 1 -0.01 -0.01 -0.01 0.00 0.02 0.02 0.00 0.00 0.00 15 1 0.07 -0.03 -0.05 0.47 -0.23 -0.36 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 0.10 0.98 0.16 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 -0.01 -0.06 -0.01 ------------------- - 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 -- 897.182431438.665721762.72220 X 0.99914 -0.00347 0.04135 Y 0.00353 0.99999 -0.00157 Z -0.04134 0.00172 0.99914 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.06020 0.04914 Rotational constants (GHZ): 2.01157 1.25445 1.02384 1 imaginary frequencies ignored. Zero-point vibrational energy 422104.2 (Joules/Mol) 100.88533 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 114.31 176.81 198.33 273.17 280.72 (Kelvin) 316.13 349.96 365.58 405.12 413.65 484.56 542.24 693.61 843.56 945.06 1024.06 1104.14 1191.23 1304.53 1364.32 1414.18 1466.93 1483.69 1528.73 1570.70 1618.58 1688.32 1725.84 1753.39 1819.42 1904.01 1944.73 1977.92 2012.90 2042.13 2043.98 2052.67 2139.85 2149.81 2167.13 2171.49 2184.47 2560.30 4373.64 4409.37 4414.61 4426.06 4482.77 4517.84 4523.82 4531.64 4538.32 5504.52 Zero-point correction= 0.160771 (Hartree/Particle) Thermal correction to Energy= 0.171205 Thermal correction to Enthalpy= 0.172150 Thermal correction to Gibbs Free Energy= 0.124894 Sum of electronic and zero-point Energies= -497.650620 Sum of electronic and thermal Energies= -497.640186 Sum of electronic and thermal Enthalpies= -497.639242 Sum of electronic and thermal Free Energies= -497.686497 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.433 37.571 99.457 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.210 Vibrational 105.656 31.609 28.255 Vibration 1 0.600 1.963 3.904 Vibration 2 0.610 1.930 3.054 Vibration 3 0.614 1.916 2.834 Vibration 4 0.633 1.854 2.229 Vibration 5 0.636 1.847 2.179 Vibration 6 0.647 1.811 1.961 Vibration 7 0.659 1.774 1.779 Vibration 8 0.665 1.756 1.702 Vibration 9 0.681 1.708 1.524 Vibration 10 0.685 1.697 1.489 Vibration 11 0.717 1.602 1.227 Vibration 12 0.747 1.519 1.052 Vibration 13 0.838 1.290 0.704 Vibration 14 0.943 1.061 0.474 Q Log10(Q) Ln(Q) Total Bot 0.357019D-57 -57.447309 -132.277316 Total V=0 0.317736D+17 16.502067 37.997413 Vib (Bot) 0.535833D-71 -71.270970 -164.107474 Vib (Bot) 1 0.259227D+01 0.413681 0.952536 Vib (Bot) 2 0.166182D+01 0.220585 0.507915 Vib (Bot) 3 0.147595D+01 0.169071 0.389301 Vib (Bot) 4 0.105419D+01 0.022920 0.052775 Vib (Bot) 5 0.102386D+01 0.010242 0.023584 Vib (Bot) 6 0.900360D+00 -0.045584 -0.104961 Vib (Bot) 7 0.804948D+00 -0.094232 -0.216978 Vib (Bot) 8 0.766626D+00 -0.115417 -0.265756 Vib (Bot) 9 0.682245D+00 -0.166060 -0.382367 Vib (Bot) 10 0.666051D+00 -0.176492 -0.406389 Vib (Bot) 11 0.552459D+00 -0.257700 -0.593376 Vib (Bot) 12 0.480795D+00 -0.318040 -0.732313 Vib (Bot) 13 0.346301D+00 -0.460547 -1.060448 Vib (Bot) 14 0.258260D+00 -0.587942 -1.353787 Vib (V=0) 0.476876D+03 2.678405 6.167256 Vib (V=0) 1 0.314005D+01 0.496937 1.144240 Vib (V=0) 2 0.223541D+01 0.349358 0.804426 Vib (V=0) 3 0.205834D+01 0.313517 0.721900 Vib (V=0) 4 0.166676D+01 0.221872 0.510880 Vib (V=0) 5 0.163943D+01 0.214693 0.494348 Vib (V=0) 6 0.152988D+01 0.184657 0.425188 Vib (V=0) 7 0.144760D+01 0.160648 0.369905 Vib (V=0) 8 0.141527D+01 0.150839 0.347319 Vib (V=0) 9 0.134585D+01 0.128996 0.297024 Vib (V=0) 10 0.133284D+01 0.124778 0.287313 Vib (V=0) 11 0.124512D+01 0.095213 0.219236 Vib (V=0) 12 0.119366D+01 0.076881 0.177024 Vib (V=0) 13 0.110821D+01 0.044624 0.102750 Vib (V=0) 14 0.106276D+01 0.026435 0.060869 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.539956D+06 5.732359 13.199244 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000143 -0.000001464 0.000000707 2 1 -0.000000273 -0.000000399 0.000000211 3 1 -0.000002152 -0.000001092 -0.000000179 4 1 -0.000001460 -0.000001868 0.000001819 5 6 -0.000006733 -0.000004010 0.000004543 6 1 0.000000602 -0.000000878 0.000000878 7 6 0.000004617 -0.000006374 -0.000009563 8 1 0.000000579 0.000000863 0.000002088 9 6 0.000001513 0.000001265 0.000000181 10 1 0.000001849 0.000001392 -0.000000154 11 1 0.000000895 -0.000000004 -0.000000287 12 6 -0.000000540 0.000000869 -0.000001710 13 1 -0.000001963 0.000000626 -0.000001106 14 1 -0.000000341 0.000001439 -0.000001925 15 1 -0.000000943 0.000001026 -0.000001577 16 8 0.000004317 -0.000003977 0.000000084 17 8 0.000004604 0.000006722 -0.000002574 18 1 0.000003319 -0.000001162 0.000002323 19 8 -0.000033377 0.000017123 -0.000000747 20 8 0.000025344 -0.000010094 0.000006987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033377 RMS 0.000006604 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031658 RMS 0.000003608 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 --- -0.09574 0.00146 0.00262 0.00398 0.00473 Eigenvalues --- 0.00657 0.01212 0.01401 0.02969 0.03350 Eigenvalues --- 0.03574 0.03791 0.03863 0.04448 0.04483 Eigenvalues --- 0.04582 0.04638 0.05240 0.06468 0.07155 Eigenvalues --- 0.07273 0.10185 0.11228 0.11816 0.12198 Eigenvalues --- 0.12445 0.13594 0.14506 0.15144 0.15988 Eigenvalues --- 0.16745 0.17612 0.19044 0.20554 0.23013 Eigenvalues --- 0.25854 0.27734 0.28068 0.29323 0.29816 Eigenvalues --- 0.31527 0.32365 0.33761 0.34044 0.34223 Eigenvalues --- 0.34351 0.34463 0.34549 0.34841 0.35027 Eigenvalues --- 0.35222 0.35855 0.46437 0.52489 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 0.76540 -0.54859 -0.17235 0.09577 -0.07720 D26 A33 D27 D25 R10 1 0.07535 -0.07452 0.06897 0.06752 0.05782 Angle between quadratic step and forces= 76.12 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011818 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R2 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 R3 2.05776 0.00000 0.00000 0.00000 0.00000 2.05776 R4 2.85366 0.00000 0.00000 0.00000 0.00000 2.85366 R5 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 R6 2.92149 0.00000 0.00000 0.00002 0.00002 2.92150 R7 2.67685 -0.00001 0.00000 -0.00002 -0.00002 2.67683 R8 2.46372 0.00000 0.00000 -0.00002 -0.00002 2.46370 R9 2.85040 0.00000 0.00000 0.00001 0.00001 2.85041 R10 2.60192 -0.00001 0.00000 -0.00004 -0.00004 2.60189 R11 2.42712 0.00000 0.00000 -0.00001 -0.00001 2.42711 R12 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R13 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 R14 2.89134 0.00000 0.00000 0.00000 0.00000 2.89134 R15 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R16 2.05861 0.00000 0.00000 0.00000 0.00000 2.05861 R17 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R18 2.63600 -0.00001 0.00000 -0.00002 -0.00002 2.63598 R19 1.82034 0.00000 0.00000 0.00001 0.00001 1.82035 R20 2.69099 0.00003 0.00000 0.00010 0.00010 2.69109 A1 1.90416 0.00000 0.00000 0.00000 0.00000 1.90416 A2 1.89391 0.00000 0.00000 0.00000 0.00000 1.89391 A3 1.94110 0.00000 0.00000 0.00001 0.00001 1.94111 A4 1.89166 0.00000 0.00000 0.00000 0.00000 1.89166 A5 1.91863 0.00000 0.00000 0.00000 0.00000 1.91863 A6 1.91352 0.00000 0.00000 -0.00001 -0.00001 1.91352 A7 1.93727 0.00000 0.00000 0.00000 0.00000 1.93727 A8 2.06390 0.00000 0.00000 -0.00001 -0.00001 2.06388 A9 1.89518 0.00000 0.00000 0.00000 0.00000 1.89518 A10 1.85925 0.00000 0.00000 0.00000 0.00000 1.85924 A11 1.91478 0.00000 0.00000 0.00001 0.00001 1.91479 A12 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A13 1.53036 0.00000 0.00000 0.00000 0.00000 1.53036 A14 2.09694 0.00000 0.00000 -0.00001 -0.00001 2.09694 A15 1.87822 0.00000 0.00000 0.00000 0.00000 1.87822 A16 1.87959 0.00000 0.00000 -0.00001 -0.00001 1.87958 A17 1.95775 0.00000 0.00000 0.00000 0.00000 1.95775 A18 2.05257 0.00000 0.00000 0.00001 0.00001 2.05258 A19 2.32221 0.00000 0.00000 0.00000 0.00000 2.32221 A20 1.89520 0.00000 0.00000 0.00001 0.00001 1.89521 A21 1.85848 0.00000 0.00000 0.00000 0.00000 1.85849 A22 2.00054 0.00000 0.00000 -0.00001 -0.00001 2.00053 A23 1.86197 0.00000 0.00000 0.00000 0.00000 1.86197 A24 1.90502 0.00000 0.00000 0.00000 0.00000 1.90502 A25 1.93710 0.00000 0.00000 0.00000 0.00000 1.93710 A26 1.95531 0.00000 0.00000 0.00000 0.00000 1.95531 A27 1.91339 0.00000 0.00000 0.00000 0.00000 1.91340 A28 1.93647 0.00000 0.00000 0.00000 0.00000 1.93647 A29 1.88245 0.00000 0.00000 0.00000 0.00000 1.88245 A30 1.88794 0.00000 0.00000 0.00000 0.00000 1.88795 A31 1.88616 0.00000 0.00000 0.00000 0.00000 1.88616 A32 1.81783 0.00000 0.00000 0.00000 0.00000 1.81783 A33 1.62337 0.00000 0.00000 0.00001 0.00001 1.62337 A34 1.92971 0.00000 0.00000 0.00000 0.00000 1.92971 A35 1.75692 0.00001 0.00000 0.00002 0.00002 1.75694 D1 3.10269 0.00000 0.00000 0.00011 0.00011 3.10279 D2 -1.02475 0.00000 0.00000 0.00009 0.00009 -1.02466 D3 0.99652 0.00000 0.00000 0.00009 0.00009 0.99660 D4 -1.06970 0.00000 0.00000 0.00011 0.00011 -1.06959 D5 1.08605 0.00000 0.00000 0.00010 0.00010 1.08614 D6 3.10731 0.00000 0.00000 0.00009 0.00009 3.10741 D7 1.00810 0.00000 0.00000 0.00011 0.00011 1.00821 D8 -3.11933 0.00000 0.00000 0.00009 0.00009 -3.11924 D9 -1.09807 0.00000 0.00000 0.00009 0.00009 -1.09797 D10 2.64285 0.00000 0.00000 -0.00003 -0.00003 2.64282 D11 0.73763 0.00000 0.00000 -0.00002 -0.00002 0.73761 D12 -1.67606 0.00000 0.00000 -0.00003 -0.00003 -1.67608 D13 -1.44617 0.00000 0.00000 -0.00004 -0.00004 -1.44621 D14 2.93179 0.00000 0.00000 -0.00003 -0.00003 2.93176 D15 0.51811 0.00000 0.00000 -0.00004 -0.00004 0.51807 D16 0.56313 0.00000 0.00000 -0.00003 -0.00003 0.56310 D17 -1.34210 0.00000 0.00000 -0.00002 -0.00002 -1.34212 D18 2.52740 0.00000 0.00000 -0.00003 -0.00003 2.52737 D19 -3.00100 0.00000 0.00000 0.00001 0.00001 -3.00098 D20 1.16217 0.00000 0.00000 0.00001 0.00001 1.16218 D21 -0.80622 0.00000 0.00000 0.00000 0.00000 -0.80621 D22 -0.21226 0.00000 0.00000 0.00007 0.00007 -0.21218 D23 1.89915 0.00000 0.00000 0.00006 0.00006 1.89922 D24 -2.09882 0.00000 0.00000 0.00007 0.00007 -2.09875 D25 2.66566 0.00000 0.00000 0.00003 0.00003 2.66568 D26 0.66652 0.00000 0.00000 0.00002 0.00002 0.66655 D27 -1.48244 0.00000 0.00000 0.00002 0.00002 -1.48241 D28 0.95825 0.00000 0.00000 0.00004 0.00004 0.95829 D29 -1.04088 0.00000 0.00000 0.00003 0.00003 -1.04085 D30 3.09334 0.00000 0.00000 0.00003 0.00003 3.09338 D31 -1.27338 0.00000 0.00000 0.00004 0.00004 -1.27334 D32 3.01068 0.00000 0.00000 0.00003 0.00003 3.01071 D33 0.86172 0.00000 0.00000 0.00003 0.00003 0.86175 D34 -3.11660 0.00000 0.00000 0.00005 0.00005 -3.11655 D35 -1.46214 0.00000 0.00000 0.00006 0.00006 -1.46208 D36 0.73155 0.00000 0.00000 0.00005 0.00005 0.73161 D37 -0.24913 0.00000 0.00000 -0.00007 -0.00007 -0.24920 D38 1.05411 0.00000 0.00000 0.00004 0.00004 1.05415 D39 -3.13985 0.00000 0.00000 0.00004 0.00004 -3.13981 D40 -1.05791 0.00000 0.00000 0.00004 0.00004 -1.05787 D41 -3.09932 0.00000 0.00000 0.00004 0.00004 -3.09927 D42 -1.01009 0.00000 0.00000 0.00004 0.00004 -1.01005 D43 1.07185 0.00000 0.00000 0.00004 0.00004 1.07190 D44 -1.05200 0.00000 0.00000 0.00004 0.00004 -1.05195 D45 1.03723 0.00000 0.00000 0.00004 0.00004 1.03727 D46 3.11917 0.00000 0.00000 0.00004 0.00004 3.11922 D47 0.61563 0.00000 0.00000 0.00003 0.00003 0.61566 D48 1.94948 0.00000 0.00000 -0.00064 -0.00064 1.94885 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000860 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-3.308878D-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) 1.0889 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5101 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0948 -DE/DX = 0.0 ! ! R6 R(5,7) 1.546 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4165 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3037 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5084 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3769 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2844 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0893 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0909 -DE/DX = 0.0 ! ! R14 R(9,12) 1.53 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0883 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0894 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0883 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3949 -DE/DX = 0.0 ! ! R19 R(18,20) 0.9633 -DE/DX = 0.0 ! ! R20 R(19,20) 1.424 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.1004 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5132 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.2171 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3842 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.9294 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.6369 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.9976 -DE/DX = 0.0 ! ! A8 A(1,5,7) 118.2525 -DE/DX = 0.0 ! ! A9 A(1,5,16) 108.5857 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.527 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.7087 -DE/DX = 0.0 ! ! A12 A(7,5,16) 102.2776 -DE/DX = 0.0 ! ! A13 A(5,7,8) 87.683 -DE/DX = 0.0 ! ! A14 A(5,7,9) 120.146 -DE/DX = 0.0 ! ! A15 A(5,7,19) 107.6141 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.6924 -DE/DX = 0.0 ! ! A17 A(8,7,19) 112.1706 -DE/DX = 0.0 ! ! A18 A(9,7,19) 117.6038 -DE/DX = 0.0 ! ! A19 A(7,8,17) 133.053 -DE/DX = 0.0 ! ! A20 A(7,9,10) 108.587 -DE/DX = 0.0 ! ! A21 A(7,9,11) 106.4833 -DE/DX = 0.0 ! ! A22 A(7,9,12) 114.6223 -DE/DX = 0.0 ! ! A23 A(10,9,11) 106.6829 -DE/DX = 0.0 ! ! A24 A(10,9,12) 109.1494 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.9875 -DE/DX = 0.0 ! ! A26 A(9,12,13) 112.031 -DE/DX = 0.0 ! ! A27 A(9,12,14) 109.6294 -DE/DX = 0.0 ! ! A28 A(9,12,15) 110.9515 -DE/DX = 0.0 ! ! A29 A(13,12,14) 107.8562 -DE/DX = 0.0 ! ! A30 A(13,12,15) 108.1712 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.0691 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.1542 -DE/DX = 0.0 ! ! A33 A(8,17,16) 93.012 -DE/DX = 0.0 ! ! A34 A(7,19,20) 110.5643 -DE/DX = 0.0 ! ! A35 A(18,20,19) 100.6642 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 177.7708 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -58.7137 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 57.0962 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -61.2894 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 62.226 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 178.036 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 57.76 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -178.7246 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -62.9146 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 151.4242 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 42.2629 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -96.0309 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -82.8594 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 167.9793 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 29.6855 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 32.2647 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -76.8966 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 144.8096 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -171.9444 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 66.5875 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -46.1929 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) -12.1614 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) 108.8136 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) -120.2533 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) 152.7309 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) 38.1889 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) -84.9373 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 54.9038 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) -59.6382 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) 177.2356 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) -72.959 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) 172.499 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) 49.3728 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) -178.5683 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) -83.7744 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) 41.915 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) -14.274 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 60.396 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) -179.9002 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -60.6136 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -177.5777 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -57.8738 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 61.4127 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -60.2749 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 59.4289 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 178.7155 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) 35.2731 -DE/DX = 0.0 ! ! D48 D(7,19,20,18) 111.6971 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE351\Freq\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\26-Aug-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\C,-1.3284116857,1.6031812426,-0.9287674521\H,-1.2027 659751,2.2294331868,-0.0470071203\H,-0.6010259652,1.8995968517,-1.6829 131872\H,-2.3267812374,1.7684978316,-1.3308607033\C,-1.1530151988,0.14 18983439,-0.5907387706\H,-1.3188385255,-0.4870872214,-1.4712987822\C,0 .1904898259,-0.31040011,0.0260971186\H,-0.4654950908,-1.2670340468,0.6 213123431\C,0.853019537,0.5242312525,1.0936239719\H,1.4596388152,-0.12 96144935,1.7189166061\H,0.052474713,0.9089610469,1.72701388\C,1.726446 6083,1.6625593302,0.5622774608\H,1.1556318208,2.3698439446,-0.03625365 87\H,2.1640844823,2.2084131876,1.3972868731\H,2.5382121158,1.276424359 3,-0.051117216\O,-2.0807368153,-0.2014770238,0.4231529742\O,-1.7174428 857,-1.4962967143,0.793613042\H,2.1416145058,-2.1942524997,-0.64886665 82\O,0.9813590484,-0.7816335446,-0.9977465817\O,2.2284929071,-1.247717 9236,-0.4925451394\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8113913 \S2=0.759969\S2-1=0.\S2A=0.750048\RMSD=1.044e-09\RMSF=6.604e-06\ZeroPo int=0.160771\Thermal=0.1712054\Dipole=0.9180695,0.3227398,-0.4011102\D ipoleDeriv=0.1065716,0.078928,-0.0363189,0.0068367,-0.0571922,0.060591 1,-0.0056866,0.0661249,0.0285273,0.0770086,-0.0237998,-0.0196839,-0.01 54833,-0.0050178,-0.0375735,-0.0204648,-0.0940313,-0.0537943,-0.000679 ,-0.0438577,0.0958075,0.0131577,0.0390928,0.0148525,0.0659666,0.026569 2,0.0198351,-0.0785088,0.0568844,-0.0826715,-0.0116381,0.0253499,0.019 3697,-0.0533082,0.0167296,0.0586677,0.1811396,-0.1001558,0.0046402,-0. 0314592,0.3458934,-0.0891158,0.2342426,-0.1128621,0.399017,0.0229695,- 0.0381528,-0.0320546,-0.0148533,-0.0529799,-0.0894638,-0.030262,-0.027 8095,-0.0925851,0.9556885,0.1616455,-0.275829,0.6814758,0.4290254,0.10 0282,-1.1529007,0.1420106,0.5371315,-0.8703678,-0.1896194,0.1397984,-0 .4660772,-0.0317602,0.0618502,0.3279727,0.0530424,0.053778,-0.0601032, -0.0537985,-0.075024,-0.1947884,-0.0033611,-0.0503951,0.230063,0.02133 23,-0.0037856,0.0155764,0.0202778,-0.0780716,0.0267731,-0.0234086,0.07 11618,-0.0265987,0.0538298,0.0158533,-0.0239495,0.0162817,0.09191,-0.0 080644,0.0089475,-0.0375847,0.0540017,-0.0256749,0.0438573,0.0672757,- 0.0053773,0.0257411,-0.0463035,0.0518479,0.0173867,-0.1102631,-0.06030 14,0.0411293,0.0083369,0.0731426,-0.0471609,0.028781,-0.0327411,0.0695 381,-0.0265027,0.0897011,-0.001776,-0.0046365,-0.0811963,-0.0564637,-0 .0987599,-0.0235857,-0.0665549,-0.0624711,-0.0805274,-0.0492892,-0.026 5619,0.0061643,0.0607154,0.065686,0.0480882,-0.0275939,0.0894611,0.001 0223,0.0115475,-0.4589072,0.0351429,0.088539,0.7198191,-0.1924184,0.00 38925,-0.3424844,0.0027591,-0.2900521,0.6813049,0.0609354,-0.0344946,- 0.6864548,-0.3396976,0.1242315,0.2183932,0.0363726,-0.2706812,0.229416 2,-0.0689553,-0.0357517,-0.0894377,0.2335317,0.0011473,-0.1009694,-0.0 019995,0.3201437,-0.4716065,-0.0692555,0.1430102,-0.2337338,-0.199706, -0.089506,0.7227531,-0.1241865,-0.5006275,-0.3499672,0.1647656,0.12336 28,0.354524,-0.2199082,-0.0565155,-0.0109422,0.0178987,-0.2668966\Pola r=109.085094,3.3434618,87.0973045,-2.4667887,-2.9841316,75.0126583\PG= C01 [X(C5H11O4)]\NImag=1\\0.57914834,0.01504272,0.49617969,-0.00524182 ,0.02338830,0.58256943,-0.05150743,-0.01792806,-0.02748947,0.05291348, -0.01756528,-0.13449515,-0.12317717,0.01889532,0.14783134,-0.02630331, -0.12593828,-0.22805283,0.03045475,0.13678383,0.24411634,-0.16774504,- 0.04976700,0.12759415,0.00290399,0.00221399,-0.00435997,0.18002517,-0. 04798544,-0.06746880,0.04931352,0.01381503,0.00574009,-0.01202792,0.05 365402,0.07210172,0.12657803,0.05076728,-0.17675819,0.01695265,0.00838 860,-0.01606325,-0.13814357,-0.05677411,0.18908496,-0.27590138,0.03627 077,-0.09292639,-0.00186774,0.00007471,-0.00002110,-0.01780047,0.00320 320,-0.00865745,0.29686153,0.03457916,-0.05266683,0.01288269,-0.017628 23,0.00280536,-0.00539929,-0.00835749,0.00066356,-0.00456336,-0.040254 70,0.05804097,-0.09258112,0.01312186,-0.08466753,-0.02418822,0.0049744 7,-0.00874821,0.02119227,-0.00441609,0.00955460,0.10144120,-0.01609990 ,0.08671206,-0.08033723,0.01312902,-0.00210083,-0.00104552,-0.00417034 ,0.00175191,0.00202095,-0.02404051,0.00384334,-0.00313290,0.03287897,- 0.00620192,0.39929365,0.02523509,-0.20239452,0.01238380,0.00216205,-0. 02086235,0.00482473,0.00172711,-0.00407841,-0.00012101,0.00018677,-0.0 0643852,0.00138834,-0.02492316,0.57974994,-0.00800320,0.01888870,-0.08 543781,0.00505340,-0.02991140,0.00729428,-0.00448316,0.02272564,-0.006 18108,-0.00073423,0.01407784,-0.00437722,0.02379759,0.05111274,0.54984 153,0.00152981,0.00306424,0.00205654,0.00076473,0.00075630,0.00012970, 0.00008795,-0.00015758,-0.00015810,0.00035474,-0.00000611,0.00064847,- 0.05662255,-0.02668638,-0.04274002,0.06774710,-0.00488863,-0.01870355, -0.02448653,0.00096404,-0.00532122,0.00190632,-0.00053679,0.00069110,0 .00026827,0.00050919,0.00114427,-0.00004970,-0.02745082,-0.13951781,-0 .11674896,0.02461255,0.14754942,0.00075525,0.00582521,0.00918746,-0.00 037374,0.00286462,0.00038604,0.00005369,-0.00101107,0.00024770,0.00023 945,-0.00060965,0.00030031,-0.03936483,-0.11268447,-0.20294278,0.03518 893,0.12335303,0.23246214,-0.00465133,0.00487612,-0.00238540,0.0005962 4,-0.00077148,-0.00014454,0.00034976,-0.00092794,0.00084696,0.00090201 ,-0.00050461,-0.00021768,-0.09460612,0.02640320,-0.05999057,-0.0092503 2,0.00386817,-0.00718643,0.48434895,0.02246486,-0.00742790,0.01202762, 0.00062557,0.00091111,-0.00056276,-0.00011306,0.00001065,0.00048589,0. 00024874,-0.00383372,0.00019903,0.02676154,-0.06874106,-0.01320815,-0. 01690187,0.00444331,-0.00734511,-0.04214349,0.29764704,-0.00108282,0.0 0447818,-0.00357120,0.00055434,-0.00102558,0.00031040,-0.00019959,0.00 170650,-0.00086725,0.00075834,-0.00078319,0.00106381,-0.04580436,-0.00 791004,-0.08067469,-0.02628371,0.00598345,-0.01382349,0.03274799,0.126 50540,0.44199341,0.00558248,0.00187895,-0.00004213,-0.00050131,-0.0001 9751,0.00009443,-0.00022591,0.00085635,-0.00057878,-0.00004604,-0.0018 8424,0.00074417,-0.01598452,-0.00770490,0.01748154,0.00026656,-0.00026 336,-0.00209300,0.04499434,0.08975347,-0.07773754,-0.08032346,0.005360 77,0.00017640,0.00079662,-0.00027234,0.00006350,0.00007849,-0.00024379 ,0.00078725,-0.00050131,-0.00004134,-0.00161738,0.00057702,0.00509512, -0.02006807,0.01973850,-0.00140073,0.00056410,-0.00160350,0.01434783,- 0.01503624,-0.02624412,-0.08733163,0.06955493,-0.00416526,-0.00025512, -0.00072129,0.00019028,-0.00017376,-0.00001257,0.00015441,-0.00056206, 0.00027628,-0.00004492,0.00125453,-0.00046533,-0.00454263,0.02124563,- 0.01486665,0.00079275,0.00000486,-0.00006608,-0.01327240,-0.01944494,- 0.00540565,0.05049241,0.00059285,0.04892468,0.00110616,-0.00074294,0.0 0031711,-0.00032454,0.00073346,-0.00040792,0.00007746,0.00026390,0.000 10731,0.00012293,-0.00025983,0.00026469,-0.00700751,-0.01539216,-0.015 12601,-0.00361277,0.00125098,-0.00128846,-0.11041571,-0.02302951,-0.04 818022,-0.00993964,-0.00811887,-0.00480386,0.55571679,0.00006068,0.000 97356,-0.00033933,0.00021055,-0.00032766,0.00012804,0.00003029,0.00010 122,0.00006084,-0.00009707,-0.00039316,0.00011898,0.00101456,0.0098269 6,0.01333458,0.00392678,-0.00042865,0.00131659,-0.02294015,-0.09741716 ,-0.05514666,-0.02218563,-0.01517635,-0.00426179,-0.07249166,0.4920493 2,0.00032322,-0.00052744,0.00068245,0.00003206,-0.00025704,0.00031679, -0.00007647,-0.00023842,-0.00023031,0.00018531,-0.00006681,-0.00004188 ,-0.01029394,-0.00501706,-0.00963309,-0.00027044,-0.00013574,0.0005734 9,-0.03669551,-0.04375877,-0.11638981,0.00966546,0.00842694,0.00055653 ,-0.01400487,-0.00920619,0.52196389,0.00009779,-0.00021425,0.00022169, 0.00004792,-0.00016175,0.00016620,-0.00004425,-0.00005732,-0.00016124, 0.00000824,0.00006542,-0.00002503,0.00062532,-0.00161117,-0.00262097,- 0.00086662,0.00017320,-0.00022078,-0.01158241,0.00515525,-0.00835524,0 .00129941,0.00081417,-0.00095026,-0.13020815,0.09234915,-0.08619799,0. 14535850,0.00003916,-0.00031865,0.00005608,-0.00012575,0.00017668,0.00 006742,0.00000786,0.00001525,-0.00007713,0.00002500,0.00014654,0.00004 712,-0.00093349,-0.00202487,-0.00321379,-0.00085215,0.00014762,-0.0003 5357,-0.01327715,0.01141529,-0.00995078,0.00042366,0.00114027,-0.00060 094,0.09166571,-0.14185564,0.09037722,-0.09407107,0.15876718,0.0001559 9,-0.00036633,0.00019623,0.00004107,0.00017073,-0.00004591,0.00004113, 0.00002569,0.00010857,-0.00003956,0.00007838,0.00001608,0.00106231,-0. 00282323,-0.00324583,-0.00115423,0.00020156,-0.00037705,-0.01737989,0. 01266421,-0.01373422,0.00259113,0.00110430,-0.00043916,-0.08530431,0.0 9031189,-0.13396913,0.09496715,-0.09821128,0.14401059,-0.00012006,0.00 002041,-0.00029198,-0.00003982,0.00010846,-0.00009025,-0.00005320,-0.0 0005419,-0.00005442,0.00001336,-0.00001306,0.00001478,-0.00036798,0.00 053108,-0.00011716,0.00023856,-0.00007916,0.00024602,0.01176912,-0.004 42505,-0.00703980,-0.00005659,-0.00001999,0.00050070,-0.18925233,0.071 19493,0.11196906,-0.01309507,0.00640287,0.01074142,0.20557969,-0.00009 459,0.00037482,0.00039967,0.00019672,-0.00016049,0.00011108,0.00001579 ,-0.00003780,0.00000953,-0.00000268,-0.00004078,-0.00010028,0.00006405 ,0.00039253,-0.00019124,0.00008748,-0.00007291,0.00012226,0.01511302,- 0.00671885,-0.00958485,-0.00064388,-0.00059897,0.00016057,0.06981677,- 0.08343436,-0.05651439,0.01298347,-0.00746665,-0.01146310,-0.07412755, 0.09175725,-0.00002833,-0.00014914,-0.00043541,-0.00035302,0.00071060, -0.00032016,0.00001743,-0.00000636,0.00021702,0.00000890,0.00011064,0. 00024932,0.00057551,-0.00003283,-0.00029991,0.00030662,0.00011407,0.00 012560,0.02001695,-0.00793192,-0.01682320,-0.00104729,-0.00070612,0.00 049784,0.10937842,-0.05666366,-0.13557011,-0.01352865,0.00684436,0.012 10804,-0.12062575,0.06262883,0.14887304,-0.00110096,0.00050996,-0.0001 0911,-0.00070948,-0.00006183,-0.00047347,-0.00015325,-0.00001590,-0.00 005485,0.00007637,-0.00016073,0.00001059,0.00096652,-0.00011605,0.0002 2744,0.00007256,0.00014428,-0.00001762,-0.01210167,-0.01640885,-0.0001 2647,0.00179787,0.00013753,-0.00143193,-0.11147265,-0.04340870,0.02690 492,0.01057868,0.01267847,-0.00578753,-0.01305038,-0.02046466,0.007717 96,0.53911281,-0.00091602,0.00034083,-0.00098902,0.00034376,0.00018184 ,-0.00029810,-0.00019810,0.00003003,0.00076016,-0.00043959,-0.00033903 ,0.00015589,0.00033273,0.00090371,-0.00016141,0.00015075,-0.00001562,0 .00006431,-0.01445147,-0.02045324,-0.00142833,-0.00000845,-0.00035198, -0.00159254,-0.04158079,-0.13586678,0.03395478,-0.01442460,-0.01700382 ,0.00861024,0.00587195,0.00950317,-0.00338593,-0.05221999,0.51729507,0 .00025527,0.00010355,-0.00072906,-0.00049703,0.00020367,0.00028124,-0. 00016963,-0.00000123,-0.00017834,0.00013649,0.00008880,0.00032605,0.00 098678,-0.00113166,0.00107233,-0.00032911,0.00033618,-0.00038178,-0.01 319571,-0.01529855,0.00719857,-0.00540615,-0.00400674,0.00008989,0.021 96528,0.02718786,-0.09231831,0.01262658,0.01518334,-0.00669747,0.00972 046,0.01592556,-0.00627690,0.02109725,0.02588297,0.56776235,-0.0018609 1,-0.00036516,-0.00109631,-0.00179431,-0.00005612,-0.00015278,-0.00058 463,-0.00012558,-0.00033957,-0.00015250,-0.00000306,0.00007194,0.00003 280,-0.00030051,0.00022478,0.00001690,0.00010071,-0.00004474,0.0014265 9,0.00096467,-0.00002898,-0.00032942,-0.00001481,0.00019096,0.01166965 ,-0.01409469,0.01201215,-0.00192903,-0.00375942,0.00183840,0.00088377, 0.00083099,-0.00023478,-0.12616954,0.09486822,-0.08014977,0.13791042,0 .00054094,-0.00023650,0.00037236,-0.00027039,0.00029585,0.00035212,-0. 00014186,0.00013480,-0.00067908,0.00032798,0.00036126,0.00003604,-0.00 034194,-0.00086459,0.00023690,-0.00002789,0.00008995,-0.00008033,0.001 37134,0.00120313,0.00065050,-0.00073935,-0.00017550,0.00029177,0.01283 808,-0.01623543,0.01276712,-0.00349869,-0.00292120,0.00159265,0.000003 48,0.00104322,-0.00031824,0.09308465,-0.15916028,0.09418962,-0.0999889 4,0.17199475,-0.00150249,0.00014531,0.00016279,0.00019155,-0.00013853, -0.00027768,-0.00073686,-0.00014546,-0.00040616,-0.00012230,-0.0002283 6,-0.00021687,0.00017220,0.00037136,0.00001926,0.00010457,-0.00008645, 0.00007982,-0.00003929,-0.00108989,0.00044150,0.00036035,0.00012430,-0 .00013911,-0.00556347,0.00673373,-0.00676227,0.00188063,0.00146921,0.0 0023223,-0.00023607,-0.00016494,-0.00016502,-0.07882162,0.09489337,-0. 12873869,0.08780892,-0.10618733,0.13693479,-0.00018945,0.00008369,-0.0 0019713,0.00000984,-0.00003330,-0.00015035,-0.00003135,0.00005615,0.00 017518,-0.00008626,-0.00010485,0.00002570,0.00036919,0.00005737,0.0003 0907,-0.00007969,0.00001553,-0.00008476,-0.00161679,-0.00195361,0.0022 6005,-0.00084692,-0.00073849,-0.00014949,-0.00884619,-0.01037452,-0.01 441971,0.00085166,0.00050069,0.00015318,-0.00000026,0.00064850,-0.0004 1920,-0.08892214,-0.05158073,-0.08317005,-0.00710515,-0.00940155,-0.01 308733,0.09400721,0.00023688,-0.00004928,0.00017672,-0.00007001,0.0000 5398,0.00012996,0.00001792,0.00003440,-0.00024880,0.00010122,0.0001213 7,-0.00001700,0.00029863,-0.00067186,0.00036454,-0.00013868,0.00008758 ,-0.00014237,-0.00224149,-0.00205241,0.00203346,-0.00131584,-0.0009558 5,-0.00010219,-0.01027533,-0.01368162,-0.01878050,0.00084264,0.0003706 2,-0.00036909,0.00017182,0.00105439,0.00003714,-0.05146464,-0.11204529 ,-0.10307153,0.00793617,0.01188261,0.01693171,0.06025604,0.12138964,-0 .00013029,0.00005635,-0.00015328,0.00006240,-0.00006579,-0.00014163,0. 00003224,-0.00004657,0.00026130,-0.00009791,-0.00011267,0.00002610,-0. 00007091,0.00039435,-0.00011702,0.00009782,-0.00004783,0.00008030,0.00 200931,0.00152341,-0.00014129,0.00080298,0.00049758,-0.00020632,0.0065 4254,0.00860489,0.00976499,-0.00038009,-0.00070107,0.00066811,-0.00047 782,-0.00054637,0.00063298,-0.08363379,-0.10415770,-0.20890212,-0.0052 7501,-0.00890941,-0.01310757,0.08962470,0.11121438,0.22427954,-0.00022 372,0.00009652,0.00020064,0.00017197,-0.00016115,-0.00012987,-0.000047 46,0.00007184,0.00000958,-0.00001989,-0.00008838,-0.00011865,-0.000045 12,0.00007943,-0.00001051,-0.00008029,-0.00005257,-0.00003866,-0.00085 357,0.00115176,0.00203715,0.00021986,0.00013506,-0.00000087,-0.0146674 4,0.00573007,0.01005287,0.00083703,0.00006066,-0.00032085,-0.00090540, -0.00325149,0.00088596,-0.19750352,0.07406065,0.11239036,-0.01225544,0 .00562337,0.00978234,0.01153541,-0.00518173,-0.00804259,0.21300223,0.0 0017652,-0.00004606,-0.00010402,-0.00013415,-0.00001915,0.00013749,0.0 0002356,-0.00003152,-0.00006332,0.00002998,0.00006121,0.00006182,0.000 01989,-0.00007594,0.00000055,-0.00005463,0.00003011,-0.00004789,-0.000 24157,0.00159699,0.00145872,0.00028634,0.00020151,0.00005833,-0.020841 87,0.00929843,0.01537622,0.00066516,0.00111404,-0.00032578,-0.00332250 ,-0.00391780,0.00182305,0.07653492,-0.08421195,-0.05715563,0.01374272, -0.00755027,-0.01258066,0.01183364,-0.00617637,-0.00724565,-0.07858273 ,0.09138444,-0.00017511,0.00000589,0.00011579,0.00011939,-0.00003234,- 0.00013757,0.00001487,0.00004414,0.00004976,-0.00002442,-0.00006456,-0 .00008368,-0.00004555,0.00013059,-0.00015728,0.00002291,-0.00002760,0. 00004886,-0.00076958,-0.00051372,0.00000839,0.00020494,0.00005925,-0.0 0011472,0.00829691,-0.00346244,-0.00681540,-0.00002545,-0.00026903,-0. 00016493,0.00076515,0.00206085,0.00017838,0.11286222,-0.05521288,-0.13 369924,-0.01462191,0.00666874,0.01180050,0.01917347,-0.00846723,-0.013 43118,-0.12528270,0.05990603,0.14192764,0.00424571,-0.00447751,-0.0012 9507,0.00033547,0.00008529,-0.00022430,0.00058231,0.00267645,-0.001138 04,0.00039720,-0.00005802,-0.00043793,-0.12516591,0.02203819,0.0652302 9,-0.00225067,0.00190980,0.01167500,-0.05500500,0.01338193,0.02477804, -0.03269933,0.01674188,0.00528249,0.00000807,-0.00061449,0.00112104,0. 00014544,0.00048073,0.00041185,-0.00053469,-0.00023530,-0.00022296,-0. 00018987,0.00003634,-0.00029165,-0.00006445,-0.00009782,-0.00001129,-0 .00007433,-0.00023437,0.00000472,0.00011783,0.00008122,0.00006031,0.27 597270,-0.03048146,-0.01663096,0.03189760,-0.00030049,0.00224588,-0.00 031040,0.00104142,-0.00738355,0.00242310,-0.00048759,0.00307184,-0.000 83352,-0.00585712,-0.07376124,-0.00065740,0.01337095,0.00552620,-0.007 81390,-0.01942649,-0.03550911,0.04398741,0.06878863,0.01676617,-0.0140 7513,0.00351775,0.00849795,-0.01043327,-0.00063407,-0.00067952,-0.0013 0675,0.00008265,0.00114710,0.00143719,-0.00015616,0.00129332,0.0048627 2,0.00022359,0.00062275,-0.00026314,0.00092921,0.00135268,-0.00062908, -0.00035063,-0.00044243,-0.00012469,-0.07458510,0.31301564,0.00922657, 0.00972515,-0.00911993,-0.00105232,-0.00050865,0.00121242,-0.00081190, 0.00057335,0.00006739,0.00005307,-0.00138636,0.00074735,0.07370948,-0. 01369271,-0.13665753,0.03411311,0.00894423,-0.03204346,0.02717652,0.01 942372,-0.01641345,-0.03124399,-0.00699510,0.01020598,-0.00027831,-0.0 0466170,0.00176594,0.00019795,0.00019668,0.00137966,-0.00095553,-0.000 13774,0.00009178,0.00019299,-0.00018920,-0.00144534,-0.00013860,-0.000 40551,0.00009903,-0.00030114,-0.00047611,0.00020980,-0.00001452,0.0000 4884,0.00015597,-0.12093332,-0.06667473,0.21474620,-0.00805792,-0.0007 7799,0.00292347,0.00031646,0.00024711,-0.00021750,0.00061251,-0.001887 97,0.00133090,0.00026679,0.00154477,-0.00051760,0.00615809,-0.01352497 ,-0.01248030,0.00128778,-0.00026723,0.00115512,-0.07800764,-0.11597732 ,0.08996998,0.10301942,0.05495680,-0.04255437,0.00492418,0.01124736,-0 .00897872,-0.00124943,-0.00075266,-0.00242728,0.00021612,0.00071041,0. 00094277,-0.00100985,0.00027381,0.00408414,0.00031536,0.00068798,-0.00 028771,0.00062288,0.00103644,-0.00067715,-0.00018144,-0.00025424,-0.00 015997,-0.05295793,0.03657128,0.01504962,0.01566344,-0.00171279,0.0025 1805,0.00536031,-0.00046132,0.00063309,0.00000638,0.00067124,-0.001339 63,-0.00011111,0.00032056,-0.00113284,0.00060908,-0.00699071,-0.046768 92,0.03533219,0.00096833,0.00340746,-0.00166352,0.00140858,0.01331395, -0.02594766,-0.03136435,-0.04254555,0.01022049,-0.00263550,-0.00698044 ,0.00844062,0.00034152,0.00049995,0.00080057,-0.00012644,-0.00120497,- 0.00098979,0.00034528,-0.00112141,-0.00388462,-0.00004827,-0.00023997, 0.00019657,-0.00085548,-0.00106839,0.00041500,0.00021586,0.00033365,0. 00009473,0.02332964,-0.22149243,0.05658208,0.02177726,0.30480673,0.004 66563,0.00079709,-0.00359233,0.00031851,0.00073829,-0.00017659,-0.0001 8932,0.00179820,0.00033298,0.00000373,-0.00004492,-0.00013250,-0.00313 281,0.04773455,-0.01485862,-0.00298781,-0.00035587,0.00451466,0.006522 02,0.00680313,0.00434276,0.00453790,0.00493151,-0.01684882,0.00096092, 0.00119840,-0.00139492,0.00025324,0.00015331,-0.00011285,0.00012903,0. 00076851,0.00040876,0.00008958,0.00088322,0.00095627,-0.00003327,-0.00 005605,-0.00004282,0.00025978,0.00031423,-0.00001614,-0.00018447,-0.00 023809,0.00001648,0.01876294,0.03453752,-0.04559356,-0.03047129,-0.100 15422,0.07454188,0.00010409,-0.00006230,-0.00005712,-0.00002689,-0.000 01748,0.00000708,0.00000014,-0.00000862,-0.00001243,0.00000820,0.00001 342,-0.00002577,-0.00049954,-0.00009911,0.00150910,-0.00000644,-0.0000 4905,-0.00010225,-0.00273208,0.00374029,-0.00406351,0.00036138,0.00027 608,0.00012751,-0.00014840,0.00011476,-0.00032812,0.00003319,0.0000494 4,0.00011709,0.00006311,-0.00005889,-0.00001138,-0.00025504,-0.0001299 2,0.00009634,0.00006605,-0.00010853,-0.00003446,0.00013256,-0.00011474 ,-0.00010447,0.00026055,0.00034625,-0.00007791,-0.00014746,-0.00062846 ,0.00008111,-0.00097964,-0.00004628,0.00002985,0.06306703,-0.00007501, -0.00005467,0.00001521,-0.00000226,0.00003442,0.00002532,0.00001259,-0 .00002966,0.00000409,-0.00004268,0.00005240,0.00001167,0.00019374,0.00 008191,0.00051490,0.00013422,0.00001332,0.00006182,0.00222661,-0.00116 688,-0.00314024,-0.00058797,-0.00045777,0.00021529,-0.00041143,-0.0002 2691,0.00075920,-0.00001857,0.00006671,0.00009624,0.00005452,0.0001545 5,0.00013907,-0.00015717,-0.00009694,0.00014443,0.00005189,-0.00004441 ,-0.00007846,0.00005842,0.00001424,0.00000207,0.00012992,0.00001770,-0 .00017462,-0.00066563,0.00057307,-0.00014213,0.00049331,-0.00052714,0. 00017926,0.03727124,0.50755905,-0.00003845,-0.00004023,-0.00012464,-0. 00001250,-0.00001174,0.00001897,0.00002197,0.00004480,-0.00001666,-0.0 0002604,0.00004311,0.00002144,-0.00002791,0.00008465,0.00089290,-0.000 04726,-0.00006742,-0.00009847,0.00068252,-0.00058192,-0.00270812,-0.00 094502,-0.00071647,0.00044947,0.00016017,-0.00024669,-0.00033547,0.000 03328,-0.00043163,-0.00004339,0.00004864,-0.00009531,-0.00003934,-0.00 009163,0.00012307,0.00006515,0.00004455,-0.00001202,-0.00004989,0.0000 9813,-0.00003217,-0.00004650,0.00017337,0.00017549,-0.00009863,-0.0001 0896,0.00103866,-0.00078074,0.00125893,-0.00073160,0.00019508,0.029878 95,0.08174174,0.02427513,0.00220852,-0.00009874,-0.00001410,-0.0002698 7,-0.00008919,0.00001450,-0.00006438,0.00069178,-0.00048213,0.00012076 ,-0.00053987,0.00004017,-0.03188073,0.00898116,0.02535538,-0.00060902, 0.00027228,0.00131886,-0.11745661,0.04435095,0.07512027,-0.02051818,0. 00006788,0.01595014,0.00910058,0.00351757,-0.00136452,-0.00089570,-0.0 0005381,-0.00090779,-0.00094215,-0.00108008,-0.00247471,0.00034722,-0. 00038441,-0.00036652,-0.00009521,0.00016166,0.00019681,0.00011781,0.00 006120,-0.00015357,0.00023081,-0.00004859,-0.00023139,-0.00808727,0.00 857601,-0.00521528,0.01055032,-0.00630565,0.00061920,-0.01626306,-0.00 019106,-0.01069879,0.36624942,-0.00008294,-0.00032925,-0.00028673,-0.0 0009083,0.00020547,0.00001899,0.00001507,0.00013809,-0.00012053,0.0000 0433,0.00020900,0.00010359,0.01516029,-0.00506469,-0.00547823,-0.00065 637,0.00008361,-0.00065964,0.02494935,-0.06082324,-0.05742465,-0.00855 912,0.00667400,0.00759260,0.01572920,-0.00849886,-0.02589670,0.0005878 4,-0.00016775,-0.00016230,-0.00271101,-0.00205320,-0.00460225,0.001319 88,0.00260217,0.00076924,-0.00016506,-0.00023783,0.00034831,0.00066918 ,0.00051820,-0.00028584,0.00010772,-0.00044289,-0.00005414,-0.00103877 ,0.00248532,-0.00146845,0.00362124,-0.00285302,0.00106007,0.04968359,- 0.00544565,0.02187867,-0.14116402,0.14486811,-0.00312727,0.00002435,0. 00022940,0.00008687,0.00032625,-0.00001477,0.00007074,-0.00085654,0.00 051979,-0.00017616,0.00094293,-0.00037083,0.00404271,0.00510920,0.0028 3348,-0.00029182,0.00070211,0.00129390,0.03918483,-0.06385122,-0.20433 392,0.03371676,0.00452109,-0.02247013,0.02568099,-0.01290432,-0.029746 20,0.00001463,0.00083702,-0.00063350,-0.00487486,-0.00263419,-0.004298 34,0.00121995,0.00217757,0.00159937,-0.00004058,-0.00030932,0.00010694 ,-0.00014112,0.00045417,0.00037776,-0.00148801,-0.00123164,0.00045012, -0.00363204,-0.01843585,0.01145244,-0.01872405,0.01650335,-0.00289561, 0.00384895,0.00066811,0.00063577,-0.00812118,0.05684368,0.32769925,-0. 00232744,-0.00053843,-0.00006675,0.00002681,0.00017080,0.00005679,0.00 008969,-0.00002766,-0.00006337,-0.00012493,0.00078145,-0.00014005,0.00 722910,0.00295697,0.00711755,0.00101167,-0.00023311,0.00018294,-0.0461 0774,0.01235372,-0.00932392,0.00393001,0.00024886,-0.00176569,0.003169 50,-0.00318978,0.00036420,-0.00001249,0.00149125,0.00120071,-0.0003457 9,-0.00050808,-0.00090444,-0.00031369,0.00039586,0.00021668,0.00001906 ,-0.00002252,-0.00005448,0.00015198,0.00007787,-0.00013312,0.00040760, -0.00025991,-0.00010619,-0.00462782,-0.00019390,0.00114448,-0.00150951 ,0.00116853,-0.00015337,-0.04303775,-0.03847468,-0.02040395,-0.1918432 9,0.04262043,-0.06724934,0.27421504,0.00006540,0.00025877,0.00031230,0 .00007079,0.00000740,-0.00003340,-0.00007276,-0.00007879,0.00009198,0. 00006321,-0.00021551,0.00011160,-0.00024044,0.00037780,-0.00675651,-0. 00018922,0.00028171,0.00040717,0.02236164,-0.01136165,0.01178245,0.000 79883,0.00105555,-0.00056844,-0.00003595,-0.00022442,0.00073024,0.0007 1366,-0.00142205,-0.00062861,0.00043679,0.00027975,0.00094130,-0.00012 030,-0.00148379,-0.00032797,0.00020266,0.00003766,-0.00025066,-0.00006 589,-0.00017864,0.00003993,0.00020583,-0.00112369,-0.00056698,0.001245 58,-0.00069870,0.00124435,0.00027461,0.00176181,-0.00104814,-0.0901716 9,-0.50051735,-0.10216300,0.08327492,-0.07186760,0.01111326,-0.0188176 7,0.58511174,0.00041952,-0.00005068,0.00021994,-0.00009095,0.00014096, 0.00005469,-0.00002242,-0.00014603,-0.00001909,0.00004398,-0.00011987, 0.00008695,0.00164383,-0.00136694,-0.00250427,0.00080106,0.00019201,0. 00043283,0.02208990,-0.00604544,0.01952747,-0.00159818,-0.00067509,0.0 0075518,0.00128307,-0.00210301,-0.00241717,0.00210433,-0.00142254,0.00 074393,0.00062839,-0.00075443,0.00084562,0.00022513,-0.00009049,0.0000 1603,-0.00003539,-0.00020053,0.00002922,0.00004101,0.00005069,-0.00003 783,0.00009945,-0.00005386,-0.00004924,0.00096889,0.00137366,-0.000079 94,0.00078100,-0.00107887,0.00035588,-0.03087856,-0.08104296,-0.022212 04,-0.08858538,0.00782431,-0.08243492,0.09008131,0.08556911,0.08668679 \\-0.00000014,0.00000146,-0.00000071,0.00000027,0.00000040,-0.00000021 ,0.00000215,0.00000109,0.00000018,0.00000146,0.00000187,-0.00000182,0. 00000673,0.00000401,-0.00000454,-0.00000060,0.00000088,-0.00000088,-0. 00000462,0.00000637,0.00000956,-0.00000058,-0.00000086,-0.00000209,-0. 00000151,-0.00000126,-0.00000018,-0.00000185,-0.00000139,0.00000015,-0 .00000090,0.,0.00000029,0.00000054,-0.00000087,0.00000171,0.00000196,- 0.00000063,0.00000111,0.00000034,-0.00000144,0.00000193,0.00000094,-0. 00000103,0.00000158,-0.00000432,0.00000398,-0.00000008,-0.00000460,-0. 00000672,0.00000257,-0.00000332,0.00000116,-0.00000232,0.00003338,-0.0 0001712,0.00000075,-0.00002534,0.00001009,-0.00000699\\\@ NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 3 days 0 hours 29 minutes 37.2 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 26 00:04:40 2017.