Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343586/Gau-36863.inp" -scrdir="/scratch/7343586/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 36870. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Aug-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-ts51.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 0.15745 -1.66776 1.06816 1 0.70802 -1.09293 1.81596 1 -0.84964 -1.8658 1.45019 1 0.66207 -2.62768 0.92266 6 0.07627 -0.92706 -0.26196 1 -0.50844 -1.50785 -0.98455 6 -0.51494 0.48856 -0.22819 1 -0.45985 0.91478 -1.23771 6 -1.94351 0.58069 0.31377 1 -2.21078 1.64417 0.31949 1 -1.96142 0.25099 1.3595 6 -2.97313 -0.20537 -0.50998 1 -2.80946 -1.28807 -0.45846 1 -3.98312 -0.01079 -0.13372 1 -2.95054 0.08876 -1.5666 8 1.3826 -0.91042 -0.93802 8 2.36093 -0.36614 -0.12335 1 2.06782 0.78173 -0.07552 8 0.27327 1.37613 0.62967 8 1.41852 1.78771 -0.03106 Add virtual bond connecting atoms H18 and O17 Dist= 2.24D+00. Add virtual bond connecting atoms H18 and O20 Dist= 2.26D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0921 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0952 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0942 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5246 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0961 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5345 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.471 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0972 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5307 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4646 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0966 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0966 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5351 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0962 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0952 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.097 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3846 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.1857 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.1982 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3848 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6572 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6815 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.623 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.1698 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.073 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.5578 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.2506 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 116.7126 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 111.0496 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.3263 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 100.1802 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 109.9887 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.5895 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 115.018 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 111.3839 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.4415 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 106.0506 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 104.9756 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 106.72 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.5587 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.9003 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.4172 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.6292 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.2919 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.358 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.0717 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.4535 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.2775 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.8783 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.5926 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 111.1935 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 103.275 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 161.4981 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 110.2273 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 102.4943 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -178.111 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -55.3582 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 71.7777 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -57.3656 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 65.3873 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -167.4769 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 61.4599 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -175.7873 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -48.6514 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 176.9566 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -58.739 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 60.5352 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -58.7875 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 65.5169 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -175.2089 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 49.3013 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 173.6057 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -67.1201 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -55.7426 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -172.2246 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 74.9894 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 177.5257 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 62.6975 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -61.358 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -59.1499 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) -173.9781 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 61.9664 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) 54.7501 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -60.0781 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) 175.8664 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) 78.0432 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) -39.9195 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) -156.8657 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 66.5656 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -173.9493 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -54.6524 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -173.9527 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -54.4676 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 64.8292 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -57.0937 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 62.3914 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) -178.3117 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -70.0151 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) 36.3421 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) 29.6691 calculate D2E/DX2 analytically ! ! D46 D(7,19,20,18) -69.974 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 111 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157451 -1.667762 1.068162 2 1 0 0.708015 -1.092934 1.815964 3 1 0 -0.849644 -1.865804 1.450187 4 1 0 0.662069 -2.627680 0.922662 5 6 0 0.076272 -0.927055 -0.261956 6 1 0 -0.508440 -1.507853 -0.984554 7 6 0 -0.514944 0.488555 -0.228193 8 1 0 -0.459852 0.914779 -1.237708 9 6 0 -1.943514 0.580693 0.313771 10 1 0 -2.210780 1.644165 0.319492 11 1 0 -1.961418 0.250991 1.359495 12 6 0 -2.973125 -0.205366 -0.509978 13 1 0 -2.809464 -1.288071 -0.458463 14 1 0 -3.983118 -0.010792 -0.133718 15 1 0 -2.950539 0.088760 -1.566601 16 8 0 1.382596 -0.910416 -0.938019 17 8 0 2.360929 -0.366137 -0.123349 18 1 0 2.067819 0.781726 -0.075520 19 8 0 0.273266 1.376131 0.629666 20 8 0 1.418523 1.787711 -0.031057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092134 0.000000 3 H 1.095173 1.776914 0.000000 4 H 1.094190 1.776385 1.773137 0.000000 5 C 1.524615 2.178157 2.161019 2.153742 0.000000 6 H 2.163937 3.081367 2.484454 2.502314 1.096067 7 C 2.604295 2.859251 2.910668 3.524308 1.534480 8 H 3.516762 3.836631 3.886947 4.298246 2.152179 9 C 3.168392 3.476811 2.910900 4.177735 2.585402 10 H 4.139793 4.272061 3.930782 5.183217 3.489966 11 H 2.873342 3.023305 2.392716 3.919216 2.858160 12 C 3.798636 4.443937 3.332938 4.597249 3.143433 13 H 3.358174 4.193299 2.796000 3.969080 2.914862 14 H 4.618915 5.194133 3.970955 5.435237 4.163488 15 H 4.436998 5.120856 4.163543 5.160079 3.448995 16 O 2.469679 2.841266 3.405758 2.632544 1.470993 17 O 2.822984 2.649772 3.877215 3.015765 2.356586 18 H 3.310212 2.990172 4.224783 3.820543 2.630770 19 O 3.077495 2.773552 3.527651 4.033301 2.477592 20 O 3.839125 3.494914 4.548278 4.580118 3.037253 6 7 8 9 10 6 H 0.000000 7 C 2.134893 0.000000 8 H 2.436307 1.097188 0.000000 9 C 2.847299 1.530695 2.172545 0.000000 10 H 3.812311 2.123971 2.454104 1.096557 0.000000 11 H 3.270970 2.160897 3.072585 1.096614 1.756338 12 C 2.827785 2.569744 2.846200 1.535106 2.165630 13 H 2.370609 2.911056 3.313676 2.199658 3.092191 14 H 3.877951 3.505211 3.806426 2.170273 2.466873 15 H 2.975197 2.807721 2.644617 2.189040 2.554188 16 O 1.983712 2.462038 2.610702 3.854010 4.584710 17 O 3.206005 3.002022 3.292316 4.428972 5.013776 18 H 3.564495 2.603829 2.785230 4.035189 4.382493 19 O 3.396194 1.464578 2.058493 2.376263 2.517645 20 O 3.934855 2.337726 2.397146 3.588745 3.649018 11 12 13 14 15 11 H 0.000000 12 C 2.174107 0.000000 13 H 2.528412 1.096216 0.000000 14 H 2.526952 1.095224 1.764756 0.000000 15 H 3.093011 1.097029 1.773002 1.768978 0.000000 16 O 4.220174 4.433128 4.236268 5.499737 4.491050 17 O 4.611112 5.350464 5.262626 6.354000 5.522825 18 H 4.309953 5.155019 5.312118 6.102894 5.280856 19 O 2.606224 3.786684 4.217253 4.541268 4.107777 20 O 3.964738 4.846472 5.245854 5.694109 4.932852 16 17 18 19 20 16 O 0.000000 17 O 1.384580 0.000000 18 H 2.019104 1.185660 0.000000 19 O 2.986059 2.821501 2.017678 0.000000 20 O 2.846710 2.352809 1.198152 1.384762 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157451 -1.667762 1.068162 2 1 0 0.708015 -1.092934 1.815964 3 1 0 -0.849644 -1.865804 1.450187 4 1 0 0.662069 -2.627680 0.922662 5 6 0 0.076272 -0.927055 -0.261956 6 1 0 -0.508440 -1.507853 -0.984554 7 6 0 -0.514944 0.488555 -0.228193 8 1 0 -0.459852 0.914779 -1.237708 9 6 0 -1.943514 0.580693 0.313771 10 1 0 -2.210780 1.644165 0.319492 11 1 0 -1.961418 0.250991 1.359495 12 6 0 -2.973125 -0.205366 -0.509978 13 1 0 -2.809464 -1.288071 -0.458463 14 1 0 -3.983118 -0.010792 -0.133718 15 1 0 -2.950539 0.088760 -1.566601 16 8 0 1.382596 -0.910416 -0.938019 17 8 0 2.360929 -0.366137 -0.123349 18 1 0 2.067819 0.781726 -0.075520 19 8 0 0.273266 1.376131 0.629666 20 8 0 1.418523 1.787711 -0.031057 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2849819 1.2378227 0.9664599 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 514.9075478033 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 = 514.8947941546 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -497.828543538 A.U. after 22 cycles NFock= 22 Conv=0.66D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5045 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7591, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.81126077D+02 **** Warning!!: The largest beta MO coefficient is 0.81180560D+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= 1.75D-01 1.23D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 7.69D-03 1.89D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 2.93D-04 2.39D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 4.60D-06 2.97D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 6.61D-08 3.04D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.08D-09 3.86D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.66D-11 3.74D-07. 44 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.86D-13 3.11D-08. 14 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 9.55D-15 5.09D-09. 11 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 7.54D-15 4.91D-09. 9 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 8.09D-15 3.84D-09. 8 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 8.70D-15 4.74D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 4.43D-15 4.80D-09. 2 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 2.29D-15 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 490 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 -- -19.35001 -19.34948 -19.33116 -19.33005 -10.36959 Alpha occ. eigenvalues -- -10.36668 -10.31146 -10.30079 -10.29565 -1.27529 Alpha occ. eigenvalues -- -1.24943 -1.03314 -0.98051 -0.90647 -0.86198 Alpha occ. eigenvalues -- -0.80019 -0.74221 -0.68150 -0.66333 -0.61910 Alpha occ. eigenvalues -- -0.59915 -0.59631 -0.55988 -0.54764 -0.53888 Alpha occ. eigenvalues -- -0.52834 -0.50504 -0.48568 -0.48151 -0.47314 Alpha occ. eigenvalues -- -0.46920 -0.44688 -0.44025 -0.39151 -0.38713 Alpha occ. eigenvalues -- -0.37718 -0.36813 Alpha virt. eigenvalues -- 0.02503 0.03477 0.03585 0.04328 0.05441 Alpha virt. eigenvalues -- 0.05497 0.05977 0.06020 0.06502 0.07914 Alpha virt. eigenvalues -- 0.08364 0.09541 0.10317 0.10778 0.10964 Alpha virt. eigenvalues -- 0.11217 0.11726 0.11881 0.12330 0.12882 Alpha virt. eigenvalues -- 0.13057 0.13322 0.14163 0.14596 0.15288 Alpha virt. eigenvalues -- 0.15474 0.15905 0.16173 0.16644 0.16768 Alpha virt. eigenvalues -- 0.17409 0.18336 0.19477 0.19972 0.20145 Alpha virt. eigenvalues -- 0.20881 0.21429 0.21701 0.22067 0.22670 Alpha virt. eigenvalues -- 0.23584 0.24028 0.24584 0.24826 0.25354 Alpha virt. eigenvalues -- 0.25685 0.25999 0.26809 0.27627 0.27762 Alpha virt. eigenvalues -- 0.28617 0.28959 0.29564 0.29882 0.30427 Alpha virt. eigenvalues -- 0.31025 0.31491 0.31658 0.32670 0.32928 Alpha virt. eigenvalues -- 0.33144 0.33707 0.33797 0.34822 0.34995 Alpha virt. eigenvalues -- 0.35614 0.36623 0.36985 0.37445 0.37688 Alpha virt. eigenvalues -- 0.37791 0.38457 0.39097 0.39446 0.39745 Alpha virt. eigenvalues -- 0.39993 0.40272 0.40572 0.41618 0.42052 Alpha virt. eigenvalues -- 0.42600 0.43015 0.43609 0.44794 0.45632 Alpha virt. eigenvalues -- 0.45756 0.46364 0.46863 0.47223 0.47840 Alpha virt. eigenvalues -- 0.48321 0.48714 0.48911 0.49520 0.50078 Alpha virt. eigenvalues -- 0.51103 0.51368 0.51863 0.52855 0.53305 Alpha virt. eigenvalues -- 0.53607 0.54153 0.54332 0.54762 0.55399 Alpha virt. eigenvalues -- 0.56106 0.56910 0.57584 0.57809 0.58355 Alpha virt. eigenvalues -- 0.59101 0.59671 0.59873 0.60506 0.61222 Alpha virt. eigenvalues -- 0.61725 0.62193 0.63225 0.63620 0.64480 Alpha virt. eigenvalues -- 0.65543 0.66396 0.67268 0.67454 0.68264 Alpha virt. eigenvalues -- 0.69161 0.70852 0.72210 0.72447 0.72946 Alpha virt. eigenvalues -- 0.73448 0.74585 0.75452 0.75711 0.76706 Alpha virt. eigenvalues -- 0.77308 0.77988 0.78432 0.79524 0.80051 Alpha virt. eigenvalues -- 0.80549 0.81620 0.82079 0.82597 0.82868 Alpha virt. eigenvalues -- 0.83451 0.84603 0.85105 0.85885 0.85923 Alpha virt. eigenvalues -- 0.86776 0.87614 0.88046 0.88825 0.89449 Alpha virt. eigenvalues -- 0.89684 0.90249 0.90470 0.91572 0.92023 Alpha virt. eigenvalues -- 0.92374 0.94079 0.94421 0.95563 0.95781 Alpha virt. eigenvalues -- 0.96554 0.97157 0.97559 0.97856 0.98961 Alpha virt. eigenvalues -- 0.99477 1.00462 1.00943 1.01485 1.02460 Alpha virt. eigenvalues -- 1.02723 1.03184 1.04216 1.04356 1.05354 Alpha virt. eigenvalues -- 1.05614 1.06483 1.07521 1.08260 1.08827 Alpha virt. eigenvalues -- 1.09206 1.10103 1.10819 1.11081 1.12213 Alpha virt. eigenvalues -- 1.12970 1.13137 1.14175 1.14914 1.15050 Alpha virt. eigenvalues -- 1.15478 1.16742 1.17327 1.19189 1.19970 Alpha virt. eigenvalues -- 1.20789 1.21469 1.22027 1.22356 1.22654 Alpha virt. eigenvalues -- 1.24412 1.24685 1.24944 1.26282 1.26806 Alpha virt. eigenvalues -- 1.27489 1.28396 1.28775 1.29705 1.30142 Alpha virt. eigenvalues -- 1.30991 1.32059 1.33490 1.34031 1.34664 Alpha virt. eigenvalues -- 1.35817 1.37124 1.37844 1.38631 1.39411 Alpha virt. eigenvalues -- 1.40238 1.41013 1.42420 1.43155 1.44056 Alpha virt. eigenvalues -- 1.44461 1.45075 1.45518 1.46253 1.47294 Alpha virt. eigenvalues -- 1.47573 1.49030 1.49826 1.50501 1.51137 Alpha virt. eigenvalues -- 1.51408 1.52752 1.53505 1.54006 1.55150 Alpha virt. eigenvalues -- 1.55165 1.56301 1.57588 1.58441 1.59401 Alpha virt. eigenvalues -- 1.59927 1.60280 1.60994 1.61209 1.62762 Alpha virt. eigenvalues -- 1.63213 1.63850 1.64486 1.65885 1.66335 Alpha virt. eigenvalues -- 1.66683 1.67561 1.67708 1.69243 1.69406 Alpha virt. eigenvalues -- 1.70419 1.70539 1.71575 1.72417 1.73870 Alpha virt. eigenvalues -- 1.74550 1.75170 1.75352 1.76083 1.77521 Alpha virt. eigenvalues -- 1.78096 1.79380 1.80186 1.80686 1.81124 Alpha virt. eigenvalues -- 1.82153 1.82359 1.83966 1.84335 1.85265 Alpha virt. eigenvalues -- 1.86222 1.87008 1.87475 1.88076 1.88590 Alpha virt. eigenvalues -- 1.90330 1.91285 1.92871 1.93542 1.94348 Alpha virt. eigenvalues -- 1.94553 1.97493 1.98419 1.99596 1.99922 Alpha virt. eigenvalues -- 2.01002 2.02816 2.04601 2.04782 2.05485 Alpha virt. eigenvalues -- 2.07168 2.08611 2.10037 2.10417 2.11520 Alpha virt. eigenvalues -- 2.12532 2.13578 2.13774 2.14495 2.15984 Alpha virt. eigenvalues -- 2.16581 2.17344 2.19110 2.19749 2.20743 Alpha virt. eigenvalues -- 2.21668 2.21854 2.23276 2.24041 2.26017 Alpha virt. eigenvalues -- 2.27911 2.29165 2.29447 2.30707 2.31784 Alpha virt. eigenvalues -- 2.33477 2.33980 2.35329 2.36871 2.37321 Alpha virt. eigenvalues -- 2.38737 2.40793 2.42289 2.42716 2.44004 Alpha virt. eigenvalues -- 2.44673 2.46467 2.50222 2.51945 2.52822 Alpha virt. eigenvalues -- 2.54194 2.57139 2.57748 2.60734 2.62328 Alpha virt. eigenvalues -- 2.62999 2.64878 2.65559 2.67600 2.68178 Alpha virt. eigenvalues -- 2.69585 2.71981 2.75393 2.75610 2.76706 Alpha virt. eigenvalues -- 2.78600 2.81842 2.83000 2.85323 2.86671 Alpha virt. eigenvalues -- 2.87238 2.89354 2.91015 2.93302 2.95148 Alpha virt. eigenvalues -- 2.96156 2.98596 2.99690 3.02382 3.03547 Alpha virt. eigenvalues -- 3.06572 3.07751 3.09379 3.11835 3.12436 Alpha virt. eigenvalues -- 3.15022 3.16966 3.19529 3.20896 3.22456 Alpha virt. eigenvalues -- 3.22998 3.25259 3.26324 3.27716 3.28654 Alpha virt. eigenvalues -- 3.31701 3.32405 3.32940 3.34562 3.35218 Alpha virt. eigenvalues -- 3.37336 3.38043 3.38888 3.40263 3.41403 Alpha virt. eigenvalues -- 3.41930 3.44057 3.45530 3.47570 3.47831 Alpha virt. eigenvalues -- 3.49244 3.50092 3.51701 3.53820 3.54337 Alpha virt. eigenvalues -- 3.56358 3.58451 3.59504 3.60765 3.61360 Alpha virt. eigenvalues -- 3.63082 3.64082 3.65031 3.66745 3.67567 Alpha virt. eigenvalues -- 3.68205 3.70109 3.71241 3.71923 3.74019 Alpha virt. eigenvalues -- 3.75143 3.76241 3.76588 3.77428 3.78237 Alpha virt. eigenvalues -- 3.80153 3.81859 3.83771 3.84335 3.85500 Alpha virt. eigenvalues -- 3.87127 3.88067 3.90295 3.91092 3.92336 Alpha virt. eigenvalues -- 3.93449 3.95727 3.97407 3.98344 3.98931 Alpha virt. eigenvalues -- 4.00168 4.00866 4.01788 4.03717 4.05447 Alpha virt. eigenvalues -- 4.05824 4.07370 4.09060 4.10063 4.10569 Alpha virt. eigenvalues -- 4.13457 4.13494 4.14571 4.15166 4.17154 Alpha virt. eigenvalues -- 4.17836 4.19312 4.20558 4.21257 4.25248 Alpha virt. eigenvalues -- 4.27628 4.28933 4.29339 4.30956 4.32049 Alpha virt. eigenvalues -- 4.33206 4.34471 4.36031 4.38111 4.40465 Alpha virt. eigenvalues -- 4.40964 4.41945 4.43623 4.47057 4.48093 Alpha virt. eigenvalues -- 4.48608 4.50776 4.53452 4.55058 4.56498 Alpha virt. eigenvalues -- 4.58806 4.59798 4.60660 4.61285 4.62192 Alpha virt. eigenvalues -- 4.63217 4.65133 4.66086 4.68874 4.71144 Alpha virt. eigenvalues -- 4.71689 4.72153 4.74652 4.77025 4.80754 Alpha virt. eigenvalues -- 4.81237 4.81855 4.86390 4.88145 4.88641 Alpha virt. eigenvalues -- 4.89891 4.91731 4.94069 4.95070 4.95714 Alpha virt. eigenvalues -- 4.98021 4.99215 5.00175 5.01605 5.02019 Alpha virt. eigenvalues -- 5.03736 5.04943 5.07256 5.07301 5.10453 Alpha virt. eigenvalues -- 5.11445 5.12471 5.15724 5.17342 5.18658 Alpha virt. eigenvalues -- 5.19475 5.20487 5.21927 5.24397 5.26588 Alpha virt. eigenvalues -- 5.27773 5.29290 5.31839 5.33880 5.35181 Alpha virt. eigenvalues -- 5.38882 5.40313 5.42961 5.44167 5.46441 Alpha virt. eigenvalues -- 5.47999 5.51104 5.52335 5.57817 5.58823 Alpha virt. eigenvalues -- 5.60368 5.63221 5.64697 5.67029 5.70809 Alpha virt. eigenvalues -- 5.71463 5.73838 5.81382 5.82528 5.86962 Alpha virt. eigenvalues -- 5.87984 5.91333 5.94099 5.95630 5.95791 Alpha virt. eigenvalues -- 5.97778 6.00107 6.02474 6.05860 6.15775 Alpha virt. eigenvalues -- 6.21029 6.23836 6.26593 6.29218 6.29944 Alpha virt. eigenvalues -- 6.36084 6.39796 6.42530 6.43420 6.44600 Alpha virt. eigenvalues -- 6.48880 6.50201 6.54733 6.56585 6.59993 Alpha virt. eigenvalues -- 6.60257 6.61485 6.62953 6.65388 6.67572 Alpha virt. eigenvalues -- 6.69430 6.72590 6.73732 6.75203 6.82242 Alpha virt. eigenvalues -- 6.86311 6.92041 6.93870 6.94832 6.97459 Alpha virt. eigenvalues -- 6.99731 7.01658 7.02933 7.03529 7.05628 Alpha virt. eigenvalues -- 7.07598 7.08438 7.10600 7.13532 7.16075 Alpha virt. eigenvalues -- 7.26012 7.33072 7.36389 7.38367 7.43487 Alpha virt. eigenvalues -- 7.44563 7.47058 7.57521 7.76593 7.79668 Alpha virt. eigenvalues -- 7.91924 7.93377 8.04519 8.33964 8.39107 Alpha virt. eigenvalues -- 8.56625 13.92817 14.61477 15.07308 15.24833 Alpha virt. eigenvalues -- 16.93688 17.31363 17.39112 18.19272 19.04731 Beta occ. eigenvalues -- -19.34609 -19.34550 -19.32108 -19.32025 -10.36962 Beta occ. eigenvalues -- -10.36672 -10.31149 -10.30079 -10.29559 -1.25949 Beta occ. eigenvalues -- -1.23359 -1.01673 -0.95904 -0.90159 -0.85922 Beta occ. eigenvalues -- -0.79774 -0.73989 -0.67803 -0.64376 -0.61358 Beta occ. eigenvalues -- -0.59423 -0.57797 -0.55570 -0.53948 -0.51988 Beta occ. eigenvalues -- -0.50957 -0.49721 -0.47482 -0.47258 -0.47136 Beta occ. eigenvalues -- -0.46293 -0.44167 -0.43803 -0.37938 -0.37386 Beta occ. eigenvalues -- -0.33522 Beta virt. eigenvalues -- -0.10508 0.02506 0.03487 0.03578 0.04333 Beta virt. eigenvalues -- 0.05457 0.05510 0.05991 0.06026 0.06492 Beta virt. eigenvalues -- 0.07926 0.08367 0.09740 0.10460 0.10862 Beta virt. eigenvalues -- 0.11092 0.11282 0.11788 0.12028 0.12401 Beta virt. eigenvalues -- 0.13048 0.13194 0.13634 0.14190 0.14618 Beta virt. eigenvalues -- 0.15323 0.15523 0.15941 0.16236 0.16787 Beta virt. eigenvalues -- 0.16946 0.17482 0.18390 0.19538 0.20035 Beta virt. eigenvalues -- 0.20215 0.21017 0.21507 0.21841 0.22134 Beta virt. eigenvalues -- 0.22710 0.23651 0.24073 0.24629 0.24882 Beta virt. eigenvalues -- 0.25388 0.25716 0.26008 0.26853 0.27685 Beta virt. eigenvalues -- 0.27823 0.28673 0.29038 0.29601 0.29961 Beta virt. eigenvalues -- 0.30463 0.31068 0.31512 0.31688 0.32691 Beta virt. eigenvalues -- 0.32954 0.33206 0.33824 0.33876 0.34888 Beta virt. eigenvalues -- 0.35015 0.35811 0.36682 0.37025 0.37530 Beta virt. eigenvalues -- 0.37710 0.37889 0.38502 0.39209 0.39544 Beta virt. eigenvalues -- 0.39936 0.40135 0.40438 0.40661 0.41725 Beta virt. eigenvalues -- 0.42215 0.42689 0.43038 0.43647 0.44809 Beta virt. eigenvalues -- 0.45653 0.45939 0.46375 0.46888 0.47313 Beta virt. eigenvalues -- 0.47907 0.48600 0.48777 0.48981 0.49593 Beta virt. eigenvalues -- 0.50134 0.51166 0.51715 0.51925 0.52888 Beta virt. eigenvalues -- 0.53317 0.53623 0.54181 0.54354 0.54793 Beta virt. eigenvalues -- 0.55426 0.56141 0.56925 0.57645 0.57845 Beta virt. eigenvalues -- 0.58405 0.59129 0.59689 0.59933 0.60546 Beta virt. eigenvalues -- 0.61254 0.61747 0.62329 0.63291 0.63694 Beta virt. eigenvalues -- 0.64543 0.65572 0.66444 0.67300 0.67518 Beta virt. eigenvalues -- 0.68289 0.69264 0.70913 0.72305 0.72511 Beta virt. eigenvalues -- 0.72963 0.73507 0.74643 0.75480 0.75764 Beta virt. eigenvalues -- 0.76751 0.77363 0.78022 0.78499 0.79559 Beta virt. eigenvalues -- 0.80117 0.80579 0.81682 0.82158 0.82637 Beta virt. eigenvalues -- 0.82909 0.83492 0.84632 0.85152 0.85919 Beta virt. eigenvalues -- 0.85964 0.86831 0.87678 0.88098 0.88958 Beta virt. eigenvalues -- 0.89485 0.89727 0.90309 0.90534 0.91622 Beta virt. eigenvalues -- 0.92081 0.92431 0.94186 0.94478 0.95708 Beta virt. eigenvalues -- 0.95825 0.96764 0.97219 0.97684 0.97955 Beta virt. eigenvalues -- 0.99123 0.99556 1.00544 1.00995 1.01594 Beta virt. eigenvalues -- 1.02505 1.02810 1.03230 1.04252 1.04433 Beta virt. eigenvalues -- 1.05461 1.05703 1.06516 1.07819 1.08325 Beta virt. eigenvalues -- 1.08880 1.09248 1.10134 1.10847 1.11138 Beta virt. eigenvalues -- 1.12267 1.12999 1.13186 1.14277 1.14956 Beta virt. eigenvalues -- 1.15123 1.15517 1.16772 1.17376 1.19218 Beta virt. eigenvalues -- 1.20009 1.20825 1.21500 1.22070 1.22417 Beta virt. eigenvalues -- 1.22677 1.24481 1.24845 1.24992 1.26383 Beta virt. eigenvalues -- 1.26906 1.27555 1.28429 1.28820 1.29771 Beta virt. eigenvalues -- 1.30203 1.31045 1.32230 1.33667 1.34118 Beta virt. eigenvalues -- 1.34707 1.35857 1.37194 1.37951 1.38685 Beta virt. eigenvalues -- 1.39472 1.40298 1.41085 1.42464 1.43219 Beta virt. eigenvalues -- 1.44131 1.44543 1.45153 1.45730 1.46439 Beta virt. eigenvalues -- 1.47409 1.47703 1.49059 1.49870 1.50525 Beta virt. eigenvalues -- 1.51188 1.51498 1.52803 1.53599 1.54071 Beta virt. eigenvalues -- 1.55199 1.55215 1.56373 1.57631 1.58482 Beta virt. eigenvalues -- 1.59450 1.59963 1.60348 1.61039 1.61299 Beta virt. eigenvalues -- 1.62817 1.63280 1.63907 1.64566 1.65944 Beta virt. eigenvalues -- 1.66434 1.66777 1.67578 1.67769 1.69351 Beta virt. eigenvalues -- 1.69529 1.70473 1.70595 1.71595 1.72547 Beta virt. eigenvalues -- 1.73930 1.74777 1.75280 1.75491 1.76174 Beta virt. eigenvalues -- 1.77850 1.78182 1.79517 1.80286 1.80780 Beta virt. eigenvalues -- 1.81221 1.82266 1.82517 1.84174 1.84420 Beta virt. eigenvalues -- 1.85355 1.86391 1.87085 1.87547 1.88168 Beta virt. eigenvalues -- 1.88660 1.90403 1.91471 1.93122 1.93605 Beta virt. eigenvalues -- 1.94464 1.94681 1.97638 1.98515 1.99662 Beta virt. eigenvalues -- 2.00145 2.01092 2.03013 2.04735 2.04907 Beta virt. eigenvalues -- 2.05641 2.07300 2.08719 2.10152 2.10602 Beta virt. eigenvalues -- 2.11632 2.12667 2.13777 2.13923 2.14628 Beta virt. eigenvalues -- 2.16090 2.16867 2.17457 2.19492 2.19904 Beta virt. eigenvalues -- 2.20865 2.21979 2.22161 2.23442 2.24183 Beta virt. eigenvalues -- 2.26232 2.28145 2.29331 2.29597 2.30883 Beta virt. eigenvalues -- 2.32100 2.33705 2.34250 2.35651 2.37236 Beta virt. eigenvalues -- 2.37691 2.39025 2.41103 2.42800 2.43093 Beta virt. eigenvalues -- 2.44222 2.44891 2.46676 2.50565 2.52223 Beta virt. eigenvalues -- 2.53163 2.54533 2.57525 2.57918 2.61249 Beta virt. eigenvalues -- 2.62645 2.63405 2.65148 2.65951 2.67945 Beta virt. eigenvalues -- 2.68609 2.69892 2.72241 2.75719 2.76076 Beta virt. eigenvalues -- 2.76929 2.78998 2.82212 2.83378 2.85680 Beta virt. eigenvalues -- 2.87011 2.87479 2.89864 2.91326 2.93613 Beta virt. eigenvalues -- 2.95422 2.96473 2.98935 2.99977 3.02718 Beta virt. eigenvalues -- 3.03818 3.06795 3.08073 3.09745 3.12238 Beta virt. eigenvalues -- 3.12845 3.15231 3.17443 3.19947 3.21074 Beta virt. eigenvalues -- 3.22707 3.23350 3.25674 3.26443 3.28047 Beta virt. eigenvalues -- 3.28879 3.31808 3.32575 3.33211 3.34799 Beta virt. eigenvalues -- 3.35536 3.37487 3.38162 3.39081 3.40436 Beta virt. eigenvalues -- 3.41473 3.42312 3.44150 3.45630 3.47612 Beta virt. eigenvalues -- 3.47887 3.49300 3.50220 3.51744 3.53897 Beta virt. eigenvalues -- 3.54422 3.56417 3.58515 3.59553 3.60818 Beta virt. eigenvalues -- 3.61427 3.63160 3.64121 3.65078 3.66781 Beta virt. eigenvalues -- 3.67604 3.68297 3.70135 3.71290 3.71953 Beta virt. eigenvalues -- 3.74044 3.75167 3.76289 3.76649 3.77458 Beta virt. eigenvalues -- 3.78288 3.80197 3.81933 3.83797 3.84373 Beta virt. eigenvalues -- 3.85547 3.87204 3.88126 3.90332 3.91120 Beta virt. eigenvalues -- 3.92392 3.93487 3.95757 3.97438 3.98267 Beta virt. eigenvalues -- 3.98992 4.00215 4.00893 4.01796 4.03725 Beta virt. eigenvalues -- 4.05459 4.05867 4.07367 4.09085 4.10077 Beta virt. eigenvalues -- 4.10628 4.13490 4.13526 4.14627 4.15197 Beta virt. eigenvalues -- 4.17066 4.17907 4.19332 4.20635 4.21334 Beta virt. eigenvalues -- 4.25267 4.27759 4.28916 4.29321 4.31036 Beta virt. eigenvalues -- 4.32103 4.33357 4.34676 4.36342 4.38934 Beta virt. eigenvalues -- 4.40558 4.41075 4.42197 4.44086 4.47168 Beta virt. eigenvalues -- 4.48216 4.48902 4.50918 4.53525 4.55220 Beta virt. eigenvalues -- 4.56577 4.58834 4.59977 4.60701 4.61342 Beta virt. eigenvalues -- 4.62507 4.63733 4.65359 4.66218 4.69026 Beta virt. eigenvalues -- 4.71188 4.71669 4.72271 4.74675 4.77154 Beta virt. eigenvalues -- 4.80801 4.81415 4.81903 4.86514 4.88375 Beta virt. eigenvalues -- 4.88708 4.90105 4.91888 4.94205 4.95169 Beta virt. eigenvalues -- 4.95847 4.98104 4.99309 5.00195 5.01784 Beta virt. eigenvalues -- 5.02137 5.03854 5.05165 5.07290 5.07409 Beta virt. eigenvalues -- 5.10602 5.11555 5.12631 5.15816 5.17434 Beta virt. eigenvalues -- 5.18743 5.19609 5.20566 5.21986 5.24480 Beta virt. eigenvalues -- 5.26654 5.27803 5.29331 5.31916 5.33980 Beta virt. eigenvalues -- 5.35209 5.38902 5.40373 5.43016 5.44232 Beta virt. eigenvalues -- 5.46507 5.48074 5.51203 5.52375 5.57924 Beta virt. eigenvalues -- 5.58911 5.60539 5.63290 5.64997 5.67240 Beta virt. eigenvalues -- 5.71319 5.72827 5.74401 5.81866 5.82729 Beta virt. eigenvalues -- 5.87203 5.88149 5.91398 5.94164 5.95817 Beta virt. eigenvalues -- 5.95916 5.97936 6.00267 6.02667 6.06197 Beta virt. eigenvalues -- 6.16853 6.22161 6.24289 6.27691 6.29972 Beta virt. eigenvalues -- 6.30591 6.36635 6.41046 6.43230 6.44508 Beta virt. eigenvalues -- 6.45151 6.49884 6.50922 6.55440 6.57125 Beta virt. eigenvalues -- 6.60437 6.61569 6.61940 6.63996 6.66288 Beta virt. eigenvalues -- 6.68219 6.69896 6.73275 6.74583 6.76484 Beta virt. eigenvalues -- 6.84228 6.87862 6.94414 6.95004 6.95865 Beta virt. eigenvalues -- 6.99168 7.01448 7.03573 7.04574 7.05305 Beta virt. eigenvalues -- 7.06612 7.08440 7.09538 7.11784 7.15091 Beta virt. eigenvalues -- 7.18045 7.28195 7.34786 7.37886 7.39715 Beta virt. eigenvalues -- 7.45196 7.46440 7.48890 7.59525 7.77429 Beta virt. eigenvalues -- 7.80411 7.93135 7.94802 8.06806 8.34685 Beta virt. eigenvalues -- 8.39648 8.58663 13.94195 14.62723 15.07925 Beta virt. eigenvalues -- 15.25460 16.93700 17.31377 17.39119 18.19278 Beta virt. eigenvalues -- 19.04740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.110695 0.362666 0.340178 0.468872 -0.220516 -0.088491 2 H 0.362666 0.372895 -0.007598 -0.004817 0.001234 0.003130 3 H 0.340178 -0.007598 0.360107 -0.001894 0.013587 -0.002788 4 H 0.468872 -0.004817 -0.001894 0.397118 -0.018537 -0.031551 5 C -0.220516 0.001234 0.013587 -0.018537 6.335081 0.126275 6 H -0.088491 0.003130 -0.002788 -0.031551 0.126275 0.726497 7 C -0.030736 -0.062069 0.005282 -0.009682 -0.265015 -0.082132 8 H 0.011822 -0.002190 0.005139 -0.000426 -0.064835 -0.061949 9 C -0.012526 0.016225 -0.026453 0.005282 0.117385 0.036860 10 H 0.009977 0.000172 -0.000995 0.000536 0.004005 0.004912 11 H -0.006879 0.002148 -0.008145 -0.001591 -0.051626 0.002150 12 C -0.002119 -0.002959 0.009452 -0.002506 -0.005313 0.007704 13 H -0.001092 -0.000385 0.003517 -0.001492 0.004169 -0.001030 14 H -0.001409 -0.000417 -0.000250 -0.000182 0.003826 0.001246 15 H 0.000208 0.000353 0.000671 -0.000014 0.000821 -0.003759 16 O 0.022707 0.004899 -0.006672 -0.012040 -0.369226 0.033840 17 O -0.007277 -0.002806 0.002389 0.001884 -0.143405 -0.010389 18 H 0.014724 0.000280 -0.001134 0.000816 -0.010190 0.008678 19 O -0.001563 0.007449 -0.000737 0.003043 0.042255 0.005976 20 O 0.009535 0.005912 0.000216 0.000838 0.009189 -0.006279 7 8 9 10 11 12 1 C -0.030736 0.011822 -0.012526 0.009977 -0.006879 -0.002119 2 H -0.062069 -0.002190 0.016225 0.000172 0.002148 -0.002959 3 H 0.005282 0.005139 -0.026453 -0.000995 -0.008145 0.009452 4 H -0.009682 -0.000426 0.005282 0.000536 -0.001591 -0.002506 5 C -0.265015 -0.064835 0.117385 0.004005 -0.051626 -0.005313 6 H -0.082132 -0.061949 0.036860 0.004912 0.002150 0.007704 7 C 5.929209 0.428975 -0.258461 -0.126288 -0.002772 0.031676 8 H 0.428975 0.567577 -0.148260 -0.034252 -0.001612 0.028388 9 C -0.258461 -0.148260 5.879454 0.475348 0.451562 -0.057789 10 H -0.126288 -0.034252 0.475348 0.558105 -0.059429 -0.073168 11 H -0.002772 -0.001612 0.451562 -0.059429 0.580043 -0.055835 12 C 0.031676 0.028388 -0.057789 -0.073168 -0.055835 5.858653 13 H -0.033312 -0.003925 0.019612 0.008604 -0.008756 0.320742 14 H 0.006012 -0.000647 -0.060602 -0.007876 -0.013237 0.485477 15 H 0.000146 0.005663 0.012485 -0.011302 0.008232 0.380617 16 O 0.119168 0.010069 -0.017721 0.001125 0.001502 0.004265 17 O 0.079967 0.010533 -0.001835 -0.001665 -0.000782 0.002144 18 H -0.019668 -0.002517 0.008779 -0.000404 -0.000648 -0.000077 19 O -0.106745 -0.109145 -0.001461 0.016754 0.030606 0.004076 20 O -0.105077 0.034722 -0.017186 -0.003087 -0.007930 -0.003424 13 14 15 16 17 18 1 C -0.001092 -0.001409 0.000208 0.022707 -0.007277 0.014724 2 H -0.000385 -0.000417 0.000353 0.004899 -0.002806 0.000280 3 H 0.003517 -0.000250 0.000671 -0.006672 0.002389 -0.001134 4 H -0.001492 -0.000182 -0.000014 -0.012040 0.001884 0.000816 5 C 0.004169 0.003826 0.000821 -0.369226 -0.143405 -0.010190 6 H -0.001030 0.001246 -0.003759 0.033840 -0.010389 0.008678 7 C -0.033312 0.006012 0.000146 0.119168 0.079967 -0.019668 8 H -0.003925 -0.000647 0.005663 0.010069 0.010533 -0.002517 9 C 0.019612 -0.060602 0.012485 -0.017721 -0.001835 0.008779 10 H 0.008604 -0.007876 -0.011302 0.001125 -0.001665 -0.000404 11 H -0.008756 -0.013237 0.008232 0.001502 -0.000782 -0.000648 12 C 0.320742 0.485477 0.380617 0.004265 0.002144 -0.000077 13 H 0.382774 -0.012346 -0.007135 0.000214 0.000624 -0.000140 14 H -0.012346 0.400032 -0.002744 0.000477 0.000020 0.000172 15 H -0.007135 -0.002744 0.360554 -0.000509 0.000151 -0.000091 16 O 0.000214 0.000477 -0.000509 8.786305 -0.228098 0.022002 17 O 0.000624 0.000020 0.000151 -0.228098 8.824986 0.067562 18 H -0.000140 0.000172 -0.000091 0.022002 0.067562 0.499737 19 O 0.001569 -0.001026 0.000771 0.011068 0.015237 0.011988 20 O 0.000357 0.000245 -0.001360 0.027559 -0.203769 0.063902 19 20 1 C -0.001563 0.009535 2 H 0.007449 0.005912 3 H -0.000737 0.000216 4 H 0.003043 0.000838 5 C 0.042255 0.009189 6 H 0.005976 -0.006279 7 C -0.106745 -0.105077 8 H -0.109145 0.034722 9 C -0.001461 -0.017186 10 H 0.016754 -0.003087 11 H 0.030606 -0.007930 12 C 0.004076 -0.003424 13 H 0.001569 0.000357 14 H -0.001026 0.000245 15 H 0.000771 -0.001360 16 O 0.011068 0.027559 17 O 0.015237 -0.203769 18 H 0.011988 0.063902 19 O 8.711371 -0.224300 20 O -0.224300 8.840606 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.002708 0.002573 -0.001945 0.000847 -0.005054 -0.001221 2 H 0.002573 0.001266 -0.001374 0.000598 -0.004155 -0.000852 3 H -0.001945 -0.001374 0.000997 -0.001480 0.005007 0.001591 4 H 0.000847 0.000598 -0.001480 0.002805 -0.005943 -0.000631 5 C -0.005054 -0.004155 0.005007 -0.005943 0.012994 0.007967 6 H -0.001221 -0.000852 0.001591 -0.000631 0.007967 -0.009591 7 C 0.004622 0.003439 -0.004318 0.003905 -0.019093 0.001952 8 H 0.000802 0.000170 -0.000130 0.000051 -0.000017 0.002492 9 C -0.001110 -0.000711 0.001212 0.000012 -0.006528 -0.002137 10 H -0.000114 -0.000144 0.000201 -0.000029 0.003522 0.000454 11 H 0.000266 0.000319 0.000251 0.000031 -0.002361 -0.000114 12 C -0.000340 -0.000087 -0.000299 -0.000021 0.000958 -0.000069 13 H -0.000149 -0.000058 0.000052 -0.000089 0.001313 0.000224 14 H -0.000002 -0.000005 -0.000012 -0.000005 0.000356 0.000023 15 H -0.000237 0.000009 -0.000041 0.000027 -0.001354 -0.000406 16 O -0.002330 0.001267 -0.000632 0.002462 0.001918 0.001364 17 O 0.002946 -0.002126 0.000362 -0.002495 0.007649 0.001528 18 H -0.002627 -0.000075 0.000097 -0.000181 -0.003227 -0.001416 19 O 0.004462 -0.000332 -0.000633 0.000724 -0.010151 -0.001029 20 O -0.003143 -0.000459 0.000364 -0.000951 0.017264 0.000637 7 8 9 10 11 12 1 C 0.004622 0.000802 -0.001110 -0.000114 0.000266 -0.000340 2 H 0.003439 0.000170 -0.000711 -0.000144 0.000319 -0.000087 3 H -0.004318 -0.000130 0.001212 0.000201 0.000251 -0.000299 4 H 0.003905 0.000051 0.000012 -0.000029 0.000031 -0.000021 5 C -0.019093 -0.000017 -0.006528 0.003522 -0.002361 0.000958 6 H 0.001952 0.002492 -0.002137 0.000454 -0.000114 -0.000069 7 C 0.030097 -0.002681 0.016030 -0.025155 0.009674 -0.001262 8 H -0.002681 0.002645 0.004197 0.000192 -0.000126 -0.000843 9 C 0.016030 0.004197 -0.015955 -0.003997 -0.001997 0.003464 10 H -0.025155 0.000192 -0.003997 0.022115 -0.004912 -0.000007 11 H 0.009674 -0.000126 -0.001997 -0.004912 -0.004617 0.004448 12 C -0.001262 -0.000843 0.003464 -0.000007 0.004448 -0.003963 13 H -0.003259 -0.000043 0.001202 0.001802 -0.000502 -0.000565 14 H -0.000063 -0.000057 0.001166 -0.001203 0.000932 -0.000976 15 H 0.004641 -0.000221 0.000066 -0.003150 0.000718 -0.000196 16 O -0.016525 0.000966 0.002756 0.000983 -0.000200 -0.000333 17 O 0.006970 -0.000305 0.001253 -0.000838 0.000538 -0.000130 18 H 0.007142 0.001686 -0.003031 -0.000488 0.000003 0.000156 19 O -0.011205 -0.001618 -0.001761 0.013283 -0.002923 0.000090 20 O -0.010166 -0.001206 0.005090 -0.000454 0.000071 -0.000322 13 14 15 16 17 18 1 C -0.000149 -0.000002 -0.000237 -0.002330 0.002946 -0.002627 2 H -0.000058 -0.000005 0.000009 0.001267 -0.002126 -0.000075 3 H 0.000052 -0.000012 -0.000041 -0.000632 0.000362 0.000097 4 H -0.000089 -0.000005 0.000027 0.002462 -0.002495 -0.000181 5 C 0.001313 0.000356 -0.001354 0.001918 0.007649 -0.003227 6 H 0.000224 0.000023 -0.000406 0.001364 0.001528 -0.001416 7 C -0.003259 -0.000063 0.004641 -0.016525 0.006970 0.007142 8 H -0.000043 -0.000057 -0.000221 0.000966 -0.000305 0.001686 9 C 0.001202 0.001166 0.000066 0.002756 0.001253 -0.003031 10 H 0.001802 -0.001203 -0.003150 0.000983 -0.000838 -0.000488 11 H -0.000502 0.000932 0.000718 -0.000200 0.000538 0.000003 12 C -0.000565 -0.000976 -0.000196 -0.000333 -0.000130 0.000156 13 H 0.000847 0.000050 -0.001204 0.000096 -0.000225 0.000070 14 H 0.000050 -0.000471 0.000282 -0.000031 -0.000013 -0.000008 15 H -0.001204 0.000282 0.002380 -0.000171 0.000202 -0.000030 16 O 0.000096 -0.000031 -0.000171 0.199950 -0.059391 -0.007424 17 O -0.000225 -0.000013 0.000202 -0.059391 0.470171 0.038103 18 H 0.000070 -0.000008 -0.000030 -0.007424 0.038103 -0.137297 19 O 0.000485 -0.000094 -0.000933 -0.000017 0.011236 -0.005627 20 O -0.000068 0.000000 0.000046 0.015270 -0.078805 0.028972 19 20 1 C 0.004462 -0.003143 2 H -0.000332 -0.000459 3 H -0.000633 0.000364 4 H 0.000724 -0.000951 5 C -0.010151 0.017264 6 H -0.001029 0.000637 7 C -0.011205 -0.010166 8 H -0.001618 -0.001206 9 C -0.001761 0.005090 10 H 0.013283 -0.000454 11 H -0.002923 0.000071 12 C 0.000090 -0.000322 13 H 0.000485 -0.000068 14 H -0.000094 0.000000 15 H -0.000933 0.000046 16 O -0.000017 0.015270 17 O 0.011236 -0.078805 18 H -0.005627 0.028972 19 O 0.201997 -0.058851 20 O -0.058851 0.495796 Mulliken charges and spin densities: 1 2 1 C -0.978777 0.000953 2 H 0.305877 -0.000738 3 H 0.316129 -0.000730 4 H 0.206345 -0.000363 5 C 0.490835 0.001064 6 H 0.331098 0.000767 7 C 0.501523 -0.005256 8 H 0.326874 0.005953 9 C -0.420699 -0.000782 10 H 0.238928 0.002060 11 H 0.142999 -0.000501 12 C -0.930004 -0.000297 13 H 0.327431 -0.000021 14 H 0.203229 -0.000133 15 H 0.256242 0.000428 16 O -0.410935 0.139978 17 O -0.405472 0.396630 18 H 0.336229 -0.085200 19 O -0.417185 0.137101 20 O -0.420668 0.409086 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.150426 -0.000878 5 C 0.821933 0.001831 7 C 0.828396 0.000697 9 C -0.038771 0.000777 12 C -0.143102 -0.000023 16 O -0.410935 0.139978 17 O -0.069243 0.311430 19 O -0.417185 0.137101 20 O -0.420668 0.409086 APT charges: 1 1 C -1.978827 2 H 0.439683 3 H 0.584835 4 H 0.757099 5 C 0.230191 6 H 0.613005 7 C -0.173380 8 H 0.597749 9 C -0.891044 10 H 0.642073 11 H 0.454991 12 C -2.306955 13 H 0.429966 14 H 1.010008 15 H 0.556989 16 O -0.236491 17 O -0.526349 18 H 0.569081 19 O -0.220213 20 O -0.552411 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.197210 5 C 0.843196 7 C 0.424369 9 C 0.206020 12 C -0.309992 16 O -0.236491 17 O 0.042732 19 O -0.220213 20 O -0.552411 Electronic spatial extent (au): = 1299.4825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9179 Y= -1.5626 Z= 0.0432 Tot= 4.2182 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4305 YY= -56.6725 ZZ= -55.3410 XY= -0.2916 XZ= 1.6586 YZ= -2.2829 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2825 YY= -0.5245 ZZ= 0.8070 XY= -0.2916 XZ= 1.6586 YZ= -2.2829 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5217 YYY= -4.6461 ZZZ= -0.9537 XYY= 0.4035 XXY= 7.8174 XXZ= 3.4457 XZZ= 3.1493 YZZ= 1.6671 YYZ= -1.7317 XYZ= -1.9671 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -966.6926 YYYY= -467.5347 ZZZZ= -203.3192 XXXY= 8.7348 XXXZ= -5.0661 YYYX= -12.1655 YYYZ= 2.1216 ZZZX= -0.5604 ZZZY= 3.0733 XXYY= -242.9678 XXZZ= -197.6856 YYZZ= -114.1368 XXYZ= -2.0689 YYXZ= -0.2963 ZZXY= 1.9085 N-N= 5.148947941546D+02 E-N=-2.196056867328D+03 KE= 4.946378777232D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 103.571 -5.326 111.386 -3.172 9.116 86.653 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00229 2.57048 0.91721 0.85742 2 H(1) -0.00003 -0.14781 -0.05274 -0.04930 3 H(1) -0.00013 -0.55955 -0.19966 -0.18664 4 H(1) -0.00010 -0.43764 -0.15616 -0.14598 5 C(13) 0.00376 4.22206 1.50654 1.40833 6 H(1) -0.00038 -1.70809 -0.60949 -0.56976 7 C(13) 0.00364 4.08655 1.45818 1.36313 8 H(1) 0.00143 6.39316 2.28124 2.13253 9 C(13) -0.00175 -1.97128 -0.70340 -0.65755 10 H(1) 0.00041 1.82070 0.64967 0.60732 11 H(1) -0.00003 -0.11519 -0.04110 -0.03842 12 C(13) 0.00002 0.02409 0.00860 0.00804 13 H(1) 0.00007 0.30443 0.10863 0.10155 14 H(1) -0.00004 -0.19345 -0.06903 -0.06453 15 H(1) 0.00001 0.03716 0.01326 0.01240 16 O(17) 0.02106 -12.76756 -4.55578 -4.25880 17 O(17) -0.02083 12.62742 4.50578 4.21205 18 H(1) -0.03039 -135.83574 -48.46957 -45.30992 19 O(17) 0.02226 -13.49351 -4.81482 -4.50095 20 O(17) -0.01684 10.21091 3.64351 3.40599 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001960 0.000128 0.001832 2 Atom -0.002196 -0.000410 0.002606 3 Atom 0.000896 0.000197 -0.001093 4 Atom -0.001759 0.003122 -0.001363 5 Atom 0.002349 0.002787 -0.005137 6 Atom 0.006670 -0.001449 -0.005221 7 Atom 0.008159 -0.002002 -0.006157 8 Atom 0.003479 -0.003458 -0.000021 9 Atom 0.003641 0.000144 -0.003784 10 Atom 0.005670 -0.002521 -0.003150 11 Atom 0.003443 -0.001517 -0.001926 12 Atom 0.002040 -0.000658 -0.001382 13 Atom 0.001692 -0.000518 -0.001175 14 Atom 0.001498 -0.000652 -0.000846 15 Atom 0.001781 -0.000968 -0.000814 16 Atom -0.330583 0.620840 -0.290257 17 Atom -0.644157 1.320555 -0.676398 18 Atom -0.048913 0.151520 -0.102607 19 Atom -0.061817 0.329182 -0.267365 20 Atom -0.363567 1.088554 -0.724987 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003835 -0.005253 -0.006721 2 Atom 0.001238 -0.004458 -0.004246 3 Atom 0.002285 -0.002129 -0.001531 4 Atom 0.003199 -0.002099 -0.003617 5 Atom 0.005369 -0.004059 0.002989 6 Atom 0.004483 0.001965 0.001150 7 Atom -0.000117 0.002526 0.004101 8 Atom 0.000423 0.007646 0.002361 9 Atom 0.001181 0.000508 0.000308 10 Atom -0.000643 -0.000094 0.000041 11 Atom 0.001705 -0.002343 -0.000636 12 Atom 0.000900 0.000231 0.000170 13 Atom 0.001112 0.000217 0.000172 14 Atom 0.000394 0.000077 0.000032 15 Atom 0.000439 0.001072 0.000289 16 Atom -0.209346 0.033601 -0.346793 17 Atom -0.734490 0.227302 -0.667179 18 Atom -0.108697 -0.015071 0.035292 19 Atom -0.476324 0.228827 -0.268684 20 Atom -1.045412 0.306798 -0.599804 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0061 -0.820 -0.293 -0.273 0.4569 0.5068 0.7310 1 C(13) Bbb -0.0049 -0.656 -0.234 -0.219 0.7687 -0.6385 -0.0378 Bcc 0.0110 1.476 0.527 0.492 -0.4476 -0.5792 0.6813 Baa -0.0053 -2.805 -1.001 -0.936 0.7309 0.3345 0.5949 2 H(1) Bbb -0.0023 -1.243 -0.444 -0.415 -0.5427 0.8133 0.2095 Bcc 0.0076 4.048 1.445 1.350 -0.4138 -0.4760 0.7760 Baa -0.0025 -1.308 -0.467 -0.436 0.5053 0.0616 0.8608 3 H(1) Bbb -0.0017 -0.911 -0.325 -0.304 -0.5183 0.8192 0.2456 Bcc 0.0042 2.219 0.792 0.740 0.6900 0.5702 -0.4458 Baa -0.0037 -1.960 -0.699 -0.654 0.6958 0.0537 0.7163 4 H(1) Bbb -0.0032 -1.685 -0.601 -0.562 -0.5924 0.6068 0.5299 Bcc 0.0068 3.645 1.301 1.216 0.4062 0.7930 -0.4540 Baa -0.0091 -1.224 -0.437 -0.408 0.4684 -0.4080 0.7837 5 C(13) Bbb 0.0011 0.153 0.054 0.051 -0.5242 0.5857 0.6182 Bcc 0.0080 1.071 0.382 0.357 0.7112 0.7004 -0.0605 Baa -0.0056 -2.993 -1.068 -0.998 -0.0955 -0.1683 0.9811 6 H(1) Bbb -0.0034 -1.819 -0.649 -0.607 -0.4222 0.8994 0.1132 Bcc 0.0090 4.811 1.717 1.605 0.9015 0.4034 0.1570 Baa -0.0090 -1.203 -0.429 -0.401 -0.1293 -0.5048 0.8535 7 C(13) Bbb 0.0003 0.045 0.016 0.015 -0.1446 0.8611 0.4875 Bcc 0.0086 1.158 0.413 0.386 0.9810 0.0604 0.1843 Baa -0.0069 -3.676 -1.312 -1.226 -0.5215 -0.4391 0.7316 8 H(1) Bbb -0.0029 -1.564 -0.558 -0.522 -0.3753 0.8881 0.2655 Bcc 0.0098 5.240 1.870 1.748 0.7663 0.1361 0.6280 Baa -0.0038 -0.514 -0.184 -0.172 -0.0583 -0.0600 0.9965 9 C(13) Bbb -0.0002 -0.028 -0.010 -0.009 -0.2976 0.9539 0.0400 Bcc 0.0040 0.543 0.194 0.181 0.9529 0.2942 0.0735 Baa -0.0032 -1.682 -0.600 -0.561 0.0064 -0.0586 0.9983 10 H(1) Bbb -0.0026 -1.371 -0.489 -0.457 0.0783 0.9952 0.0579 Bcc 0.0057 3.053 1.089 1.018 0.9969 -0.0778 -0.0109 Baa -0.0028 -1.496 -0.534 -0.499 0.3520 -0.0039 0.9360 11 H(1) Bbb -0.0020 -1.087 -0.388 -0.363 -0.2562 0.9614 0.1004 Bcc 0.0048 2.584 0.922 0.862 0.9002 0.2752 -0.3375 Baa -0.0014 -0.191 -0.068 -0.064 -0.0122 -0.2041 0.9789 12 C(13) Bbb -0.0009 -0.122 -0.044 -0.041 -0.2999 0.9346 0.1911 Bcc 0.0023 0.313 0.112 0.104 0.9539 0.2912 0.0726 Baa -0.0012 -0.651 -0.232 -0.217 0.0455 -0.3045 0.9514 13 H(1) Bbb -0.0010 -0.511 -0.182 -0.170 -0.3901 0.8714 0.2975 Bcc 0.0022 1.161 0.414 0.387 0.9196 0.3847 0.0792 Baa -0.0009 -0.454 -0.162 -0.152 -0.0084 -0.1432 0.9897 14 H(1) Bbb -0.0007 -0.384 -0.137 -0.128 -0.1779 0.9741 0.1394 Bcc 0.0016 0.838 0.299 0.280 0.9840 0.1749 0.0337 Baa -0.0013 -0.676 -0.241 -0.226 -0.2280 -0.4821 0.8460 15 H(1) Bbb -0.0010 -0.523 -0.187 -0.175 -0.2965 0.8619 0.4113 Bcc 0.0022 1.199 0.428 0.400 0.9274 0.1570 0.3394 Baa -0.4278 30.958 11.046 10.326 0.5042 0.3602 0.7849 16 O(17) Bbb -0.3495 25.289 9.024 8.436 0.8434 -0.0100 -0.5372 Bcc 0.7773 -56.247 -20.070 -18.762 -0.1856 0.9328 -0.3089 Baa -0.8906 64.446 22.996 21.497 0.9005 0.1796 -0.3960 17 O(17) Bbb -0.8774 63.486 22.653 21.177 0.3112 0.3698 0.8754 Bcc 1.7680 -127.932 -45.649 -42.673 -0.3037 0.9116 -0.2771 Baa -0.1074 -57.316 -20.452 -19.118 0.0197 -0.1269 0.9917 18 H(1) Bbb -0.0965 -51.504 -18.378 -17.180 0.9171 0.3973 0.0326 Bcc 0.2040 108.820 38.830 36.298 -0.3981 0.9089 0.1242 Baa -0.4221 30.544 10.899 10.188 0.6949 0.1928 -0.6928 19 O(17) Bbb -0.3454 24.993 8.918 8.337 0.4786 0.5951 0.6456 Bcc 0.7675 -55.536 -19.817 -18.525 -0.5367 0.7802 -0.3212 Baa -0.9138 66.121 23.594 22.056 0.7040 0.5143 0.4899 20 O(17) Bbb -0.9003 65.142 23.244 21.729 -0.5516 -0.0386 0.8332 Bcc 1.8141 -131.264 -46.838 -43.785 -0.4474 0.8568 -0.2565 --------------------------------------------------------------------------------- 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 -0.000611353 0.000958836 -0.000944185 2 1 -0.001831314 -0.001136270 -0.002860116 3 1 0.002986347 0.001136236 -0.001750344 4 1 -0.001823769 0.003647233 0.000084126 5 6 0.006275640 0.000028277 -0.002046691 6 1 0.000952937 0.001915803 0.002472200 7 6 0.003138209 0.003844482 0.004219197 8 1 -0.000289258 -0.001911189 0.002556865 9 6 0.000508547 -0.000583408 -0.000919887 10 1 0.001129465 -0.003988297 -0.000238245 11 1 0.000517458 0.000581946 -0.003568906 12 6 0.000606805 0.000384120 0.000387944 13 1 0.000148807 0.003793132 0.000201998 14 1 0.004031040 -0.000625509 -0.001223918 15 1 0.000540925 -0.000865597 0.003968679 16 8 0.003439545 0.007577544 0.013972676 17 8 -0.015459951 -0.000067272 -0.009060070 18 1 -0.001604234 -0.001209909 -0.000031883 19 8 0.009551720 -0.001187896 -0.012725393 20 8 -0.012207568 -0.012292261 0.007505953 ------------------------------------------------------------------- Cartesian Forces: Max 0.015459951 RMS 0.004889837 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018637125 RMS 0.003749557 Search for a saddle point. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.21138 0.00164 0.00186 0.00221 0.00308 Eigenvalues --- 0.00704 0.01628 0.02232 0.03387 0.03543 Eigenvalues --- 0.03833 0.03901 0.04387 0.04441 0.04544 Eigenvalues --- 0.04586 0.05288 0.05889 0.06457 0.07096 Eigenvalues --- 0.07259 0.07840 0.10924 0.12003 0.12095 Eigenvalues --- 0.12212 0.12769 0.14001 0.14453 0.15367 Eigenvalues --- 0.16007 0.18383 0.19911 0.20170 0.21482 Eigenvalues --- 0.22674 0.23766 0.23987 0.25207 0.26133 Eigenvalues --- 0.28229 0.29858 0.30813 0.32456 0.32683 Eigenvalues --- 0.32836 0.32886 0.33180 0.33315 0.33358 Eigenvalues --- 0.33609 0.33640 0.34247 0.36475 Eigenvectors required to have negative eigenvalues: R19 R18 R20 R17 R10 1 -0.64530 0.63654 0.26902 -0.26870 -0.08052 R7 D21 A32 D31 A35 1 0.07087 -0.04963 0.04424 0.04402 -0.04175 RFO step: Lambda0=2.362097676D-07 Lambda=-4.47648649D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04050076 RMS(Int)= 0.00031985 Iteration 2 RMS(Cart)= 0.00048238 RMS(Int)= 0.00004207 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00004207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06383 -0.00348 0.00000 -0.00987 -0.00987 2.05396 R2 2.06958 -0.00356 0.00000 -0.01096 -0.01096 2.05861 R3 2.06772 -0.00405 0.00000 -0.01157 -0.01157 2.05615 R4 2.88110 -0.00708 0.00000 -0.01802 -0.01802 2.86309 R5 2.07127 -0.00315 0.00000 -0.00946 -0.00946 2.06180 R6 2.89975 -0.00798 0.00000 -0.01597 -0.01604 2.88371 R7 2.77977 -0.01106 0.00000 -0.03960 -0.03963 2.74014 R8 2.07339 -0.00311 0.00000 -0.00732 -0.00732 2.06607 R9 2.89259 -0.00755 0.00000 -0.02146 -0.02146 2.87114 R10 2.76765 -0.01090 0.00000 -0.03754 -0.03757 2.73008 R11 2.07219 -0.00414 0.00000 -0.01183 -0.01183 2.06036 R12 2.07230 -0.00359 0.00000 -0.01040 -0.01040 2.06190 R13 2.90093 -0.00674 0.00000 -0.02130 -0.02130 2.87963 R14 2.07155 -0.00372 0.00000 -0.01088 -0.01088 2.06067 R15 2.06967 -0.00425 0.00000 -0.01256 -0.01256 2.05712 R16 2.07308 -0.00404 0.00000 -0.01157 -0.01157 2.06152 R17 2.61648 -0.01780 0.00000 -0.05042 -0.05041 2.56606 R18 2.24057 -0.00738 0.00000 -0.02921 -0.02914 2.21143 R19 2.26418 -0.00690 0.00000 -0.03210 -0.03203 2.23215 R20 2.61682 -0.01864 0.00000 -0.05203 -0.05201 2.56481 A1 1.89643 0.00072 0.00000 0.00120 0.00118 1.89761 A2 1.89685 0.00072 0.00000 0.00318 0.00318 1.90003 A3 1.94819 -0.00093 0.00000 -0.00410 -0.00411 1.94408 A4 1.88792 0.00065 0.00000 0.00211 0.00211 1.89003 A5 1.92114 -0.00083 0.00000 -0.00443 -0.00444 1.91670 A6 1.91215 -0.00026 0.00000 0.00232 0.00232 1.91446 A7 1.92424 0.00058 0.00000 -0.00145 -0.00163 1.92261 A8 2.03702 -0.00230 0.00000 -0.01824 -0.01826 2.01876 A9 1.93818 0.00134 0.00000 0.00857 0.00863 1.94681 A10 1.87320 0.00047 0.00000 -0.00111 -0.00119 1.87201 A11 1.74847 -0.00001 0.00000 0.01392 0.01392 1.76240 A12 1.91966 0.00026 0.00000 0.00284 0.00276 1.92243 A13 1.89524 0.00041 0.00000 -0.00404 -0.00407 1.89117 A14 2.00744 -0.00259 0.00000 -0.01292 -0.01287 1.99457 A15 1.94402 0.00033 0.00000 0.00061 0.00052 1.94454 A16 1.92757 0.00105 0.00000 0.00233 0.00221 1.92978 A17 1.85093 0.00012 0.00000 0.00954 0.00954 1.86047 A18 1.83217 0.00090 0.00000 0.00664 0.00667 1.83884 A19 1.86262 0.00070 0.00000 0.00489 0.00491 1.86753 A20 1.91216 0.00046 0.00000 -0.00421 -0.00423 1.90793 A21 1.98793 -0.00242 0.00000 -0.00731 -0.00733 1.98061 A22 1.85733 -0.00014 0.00000 0.00165 0.00165 1.85898 A23 1.91339 0.00095 0.00000 0.00574 0.00575 1.91914 A24 1.92496 0.00060 0.00000 0.00003 -0.00002 1.92494 A25 1.96102 -0.00099 0.00000 -0.00594 -0.00595 1.95507 A26 1.92111 -0.00001 0.00000 0.00392 0.00393 1.92504 A27 1.94523 -0.00063 0.00000 -0.00316 -0.00317 1.94206 A28 1.87235 0.00057 0.00000 0.00137 0.00138 1.87373 A29 1.88283 0.00066 0.00000 0.00088 0.00086 1.88369 A30 1.87785 0.00053 0.00000 0.00341 0.00341 1.88126 A31 1.94069 -0.00183 0.00000 -0.00064 -0.00069 1.94000 A32 1.80249 0.00062 0.00000 0.00548 0.00549 1.80798 A33 2.81867 0.00017 0.00000 -0.01799 -0.01796 2.80071 A34 1.92383 -0.00214 0.00000 0.00242 0.00239 1.92622 A35 1.78886 0.00022 0.00000 0.01054 0.01056 1.79942 D1 -3.10862 0.00069 0.00000 0.02547 0.02544 -3.08318 D2 -0.96618 0.00006 0.00000 0.00884 0.00890 -0.95728 D3 1.25276 -0.00032 0.00000 0.00501 0.00495 1.25771 D4 -1.00122 0.00042 0.00000 0.02126 0.02125 -0.97996 D5 1.14122 -0.00021 0.00000 0.00464 0.00471 1.14594 D6 -2.92302 -0.00059 0.00000 0.00081 0.00076 -2.92226 D7 1.07268 0.00056 0.00000 0.02258 0.02256 1.09524 D8 -3.06807 -0.00007 0.00000 0.00595 0.00602 -3.06204 D9 -0.84913 -0.00046 0.00000 0.00213 0.00207 -0.84706 D10 3.08848 0.00053 0.00000 0.02994 0.02988 3.11836 D11 -1.02519 0.00037 0.00000 0.02043 0.02043 -1.00476 D12 1.05654 -0.00005 0.00000 0.02043 0.02045 1.07699 D13 -1.02604 0.00003 0.00000 0.01395 0.01393 -1.01210 D14 1.14349 -0.00013 0.00000 0.00445 0.00448 1.14797 D15 -3.05797 -0.00055 0.00000 0.00444 0.00450 -3.05347 D16 0.86047 0.00036 0.00000 0.03075 0.03070 0.89117 D17 3.02999 0.00020 0.00000 0.02125 0.02124 3.05124 D18 -1.17147 -0.00022 0.00000 0.02124 0.02126 -1.15021 D19 -0.97289 0.00136 0.00000 0.01071 0.01071 -0.96218 D20 -3.00589 0.00018 0.00000 0.00177 0.00169 -3.00419 D21 1.30881 -0.00043 0.00000 -0.00452 -0.00458 1.30423 D22 3.09841 0.00026 0.00000 0.02673 0.02669 3.12510 D23 1.09428 -0.00017 0.00000 0.02429 0.02426 1.11854 D24 -1.07090 0.00045 0.00000 0.03284 0.03279 -1.03811 D25 -1.03236 -0.00029 0.00000 0.01348 0.01347 -1.01889 D26 -3.03649 -0.00073 0.00000 0.01104 0.01104 -3.02545 D27 1.08152 -0.00011 0.00000 0.01959 0.01956 1.10108 D28 0.95557 0.00080 0.00000 0.02912 0.02918 0.98474 D29 -1.04856 0.00037 0.00000 0.02668 0.02675 -1.02182 D30 3.06945 0.00099 0.00000 0.03523 0.03527 3.10472 D31 1.36211 0.00083 0.00000 -0.01581 -0.01588 1.34623 D32 -0.69673 0.00009 0.00000 -0.01698 -0.01699 -0.71371 D33 -2.73782 -0.00157 0.00000 -0.02692 -0.02698 -2.76480 D34 1.16179 -0.00033 0.00000 0.00204 0.00205 1.16384 D35 -3.03599 -0.00027 0.00000 0.00257 0.00257 -3.03342 D36 -0.95386 -0.00003 0.00000 0.00738 0.00738 -0.94648 D37 -3.03605 -0.00036 0.00000 0.00754 0.00754 -3.02850 D38 -0.95064 -0.00030 0.00000 0.00807 0.00806 -0.94258 D39 1.13148 -0.00006 0.00000 0.01288 0.01287 1.14435 D40 -0.99647 0.00038 0.00000 0.01298 0.01299 -0.98348 D41 1.08894 0.00044 0.00000 0.01351 0.01351 1.10244 D42 -3.11213 0.00068 0.00000 0.01832 0.01832 -3.09381 D43 -1.22199 0.00037 0.00000 -0.01345 -0.01341 -1.23541 D44 0.63429 0.00189 0.00000 0.00416 0.00423 0.63852 D45 0.51782 0.00175 0.00000 0.01173 0.01179 0.52962 D46 -1.22128 -0.00038 0.00000 -0.00898 -0.00895 -1.23023 Item Value Threshold Converged? Maximum Force 0.018637 0.000450 NO RMS Force 0.003750 0.000300 NO Maximum Displacement 0.129911 0.001800 NO RMS Displacement 0.040537 0.001200 NO Predicted change in Energy=-2.302464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117412 -1.644225 1.041783 2 1 0 0.649905 -1.070777 1.796091 3 1 0 -0.895495 -1.832283 1.395877 4 1 0 0.616650 -2.602062 0.910617 5 6 0 0.070563 -0.907556 -0.281316 6 1 0 -0.517916 -1.472714 -1.005679 7 6 0 -0.506818 0.504120 -0.231745 8 1 0 -0.462031 0.929956 -1.237727 9 6 0 -1.920974 0.581763 0.318281 10 1 0 -2.206412 1.634029 0.316469 11 1 0 -1.920482 0.262375 1.361598 12 6 0 -2.929649 -0.232178 -0.483061 13 1 0 -2.740718 -1.303654 -0.409924 14 1 0 -3.937785 -0.054180 -0.112949 15 1 0 -2.909195 0.041097 -1.538989 16 8 0 1.367562 -0.894190 -0.929526 17 8 0 2.319443 -0.377532 -0.110450 18 1 0 2.052376 0.760805 -0.062272 19 8 0 0.281808 1.367033 0.617133 20 8 0 1.413859 1.753814 -0.023926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086910 0.000000 3 H 1.089371 1.768707 0.000000 4 H 1.088069 1.769182 1.764829 0.000000 5 C 1.515080 2.162845 2.145079 2.142491 0.000000 6 H 2.150618 3.061907 2.457504 2.496971 1.091060 7 C 2.574282 2.816102 2.873848 3.495074 1.525993 8 H 3.486879 3.800445 3.841057 4.272480 2.138884 9 C 3.103787 3.394735 2.835566 4.114261 2.558086 10 H 4.083282 4.202833 3.859915 5.125150 3.464335 11 H 2.808989 2.927963 2.332244 3.852976 2.834107 12 C 3.688307 4.325620 3.198207 4.487197 3.081900 13 H 3.223717 4.051797 2.635377 3.834269 2.841959 14 H 4.506248 5.071962 3.833240 5.318108 4.101640 15 H 4.319843 5.002621 4.022186 5.041671 3.370555 16 O 2.451833 2.824040 3.377713 2.620463 1.450021 17 O 2.789461 2.627326 3.836815 2.981713 2.316805 18 H 3.278292 2.962285 4.188108 3.783742 2.599806 19 O 3.045494 2.732829 3.496871 3.993992 2.454708 20 O 3.789879 3.445925 4.495447 4.525767 2.992254 6 7 8 9 10 6 H 0.000000 7 C 2.122962 0.000000 8 H 2.414496 1.093316 0.000000 9 C 2.818211 1.519340 2.161229 0.000000 10 H 3.775043 2.113257 2.440105 1.090295 0.000000 11 H 3.252956 2.143742 3.054379 1.091109 1.747994 12 C 2.761977 2.544682 2.830056 1.523836 2.155238 13 H 2.307456 2.879254 3.296466 2.181068 3.072965 14 H 3.808505 3.478124 3.783453 2.158219 2.456034 15 H 2.879975 2.773931 2.620962 2.172177 2.544418 16 O 1.973706 2.440383 2.601904 3.814436 4.551669 17 O 3.170404 2.963069 3.273664 4.368660 4.971117 18 H 3.533415 2.577611 2.780745 3.995545 4.363856 19 O 3.367082 1.444695 2.045688 2.357585 2.520500 20 O 3.886653 2.300852 2.381389 3.551326 3.638211 11 12 13 14 15 11 H 0.000000 12 C 2.160039 0.000000 13 H 2.502703 1.090460 0.000000 14 H 2.518731 1.088579 1.755661 0.000000 15 H 3.072445 1.090909 1.763952 1.760870 0.000000 16 O 4.171106 4.370768 4.161203 5.433150 4.420052 17 O 4.533583 5.264308 5.152923 6.265578 5.436417 18 H 4.249640 5.097416 5.230354 6.045560 5.226458 19 O 2.573825 3.752514 4.162100 4.511965 4.073017 20 O 3.906647 4.798024 5.172776 5.649501 4.890563 16 17 18 19 20 16 O 0.000000 17 O 1.357902 0.000000 18 H 1.990002 1.170239 0.000000 19 O 2.946888 2.779361 1.990984 0.000000 20 O 2.798960 2.317370 1.181203 1.357238 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096451 -1.634746 1.056569 2 1 0 0.632020 -1.060808 1.808324 3 1 0 -0.920238 -1.807868 1.407424 4 1 0 0.585113 -2.599444 0.936314 5 6 0 0.064436 -0.909418 -0.273221 6 1 0 -0.527158 -1.474149 -0.995376 7 6 0 -0.496691 0.509251 -0.238957 8 1 0 -0.442196 0.925544 -1.248447 9 6 0 -1.912428 0.608204 0.303527 10 1 0 -2.185579 1.663655 0.291007 11 1 0 -1.920584 0.298155 1.349625 12 6 0 -2.926720 -0.201094 -0.495424 13 1 0 -2.750630 -1.273995 -0.411878 14 1 0 -3.934451 -0.008113 -0.131775 15 1 0 -2.898097 0.062493 -1.553623 16 8 0 1.364549 -0.916889 -0.915256 17 8 0 2.318505 -0.404025 -0.096209 18 1 0 2.064490 0.737720 -0.059417 19 8 0 0.297914 1.370493 0.606033 20 8 0 1.437409 1.738374 -0.032960 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3467242 1.2729101 0.9918926 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 521.3238364609 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 = 521.3109113767 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.69D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts51.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.003865 0.002389 0.006908 Ang= 0.95 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7589 S= 0.5044 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.830744607 A.U. after 17 cycles NFock= 17 Conv=0.37D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068088 -0.000103231 0.000099894 2 1 -0.000078640 0.000040424 0.000029465 3 1 0.000030337 -0.000088845 -0.000045383 4 1 0.000076491 0.000016733 0.000014119 5 6 -0.000342543 -0.000257667 -0.000218447 6 1 -0.000075251 0.000103170 0.000017121 7 6 -0.000177423 -0.000110900 -0.000126210 8 1 -0.000146749 0.000055134 -0.000002687 9 6 -0.000126763 0.000069294 0.000084122 10 1 -0.000098103 -0.000008083 -0.000088325 11 1 0.000113940 0.000081026 0.000017467 12 6 -0.000110432 -0.000125210 0.000046936 13 1 -0.000047613 0.000014315 0.000055766 14 1 -0.000032328 0.000053563 -0.000031188 15 1 0.000061866 -0.000059116 -0.000031153 16 8 -0.000422790 -0.000473875 -0.000828241 17 8 0.001024249 0.000277846 0.000683864 18 1 0.000184724 0.000053547 0.000113319 19 8 -0.000864014 -0.000064043 0.000847407 20 8 0.001099131 0.000525916 -0.000637847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099131 RMS 0.000331435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001437542 RMS 0.000229364 Search for a saddle point. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.21138 0.00069 0.00165 0.00186 0.00275 Eigenvalues --- 0.00667 0.01618 0.02232 0.03387 0.03543 Eigenvalues --- 0.03831 0.03896 0.04387 0.04441 0.04543 Eigenvalues --- 0.04586 0.05287 0.05889 0.06454 0.07096 Eigenvalues --- 0.07259 0.07843 0.10927 0.12004 0.12110 Eigenvalues --- 0.12213 0.12770 0.14001 0.14454 0.15372 Eigenvalues --- 0.16007 0.18400 0.19937 0.20169 0.21515 Eigenvalues --- 0.22678 0.23768 0.23985 0.25230 0.26175 Eigenvalues --- 0.28229 0.29859 0.30820 0.32457 0.32683 Eigenvalues --- 0.32836 0.32885 0.33174 0.33317 0.33357 Eigenvalues --- 0.33606 0.33633 0.34250 0.38182 Eigenvectors required to have negative eigenvalues: R19 R18 R20 R17 R10 1 0.64530 -0.63640 -0.26950 0.26900 0.08008 R7 D21 D31 A32 A14 1 -0.07061 0.04963 -0.04429 -0.04353 0.04127 RFO step: Lambda0=5.648267409D-10 Lambda=-2.14142671D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08979153 RMS(Int)= 0.00338927 Iteration 2 RMS(Cart)= 0.00427103 RMS(Int)= 0.00005835 Iteration 3 RMS(Cart)= 0.00000872 RMS(Int)= 0.00005785 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05396 0.00000 0.00000 0.00035 0.00035 2.05431 R2 2.05861 -0.00003 0.00000 0.00013 0.00013 2.05874 R3 2.05615 0.00002 0.00000 -0.00023 -0.00023 2.05592 R4 2.86309 0.00015 0.00000 0.00141 0.00141 2.86450 R5 2.06180 -0.00002 0.00000 -0.00029 -0.00029 2.06152 R6 2.88371 0.00031 0.00000 0.00219 0.00215 2.88586 R7 2.74014 0.00059 0.00000 -0.00072 -0.00072 2.73942 R8 2.06607 0.00002 0.00000 -0.00028 -0.00028 2.06579 R9 2.87114 0.00024 0.00000 0.00190 0.00190 2.87304 R10 2.73008 0.00058 0.00000 0.00104 0.00103 2.73110 R11 2.06036 0.00002 0.00000 -0.00049 -0.00049 2.05987 R12 2.06190 -0.00001 0.00000 0.00022 0.00022 2.06212 R13 2.87963 0.00013 0.00000 0.00085 0.00085 2.88049 R14 2.06067 -0.00002 0.00000 -0.00030 -0.00030 2.06037 R15 2.05712 0.00003 0.00000 -0.00030 -0.00030 2.05682 R16 2.06152 0.00002 0.00000 0.00049 0.00049 2.06201 R17 2.56606 0.00134 0.00000 0.00618 0.00617 2.57224 R18 2.21143 0.00021 0.00000 -0.00083 -0.00079 2.21064 R19 2.23215 0.00023 0.00000 0.00054 0.00058 2.23273 R20 2.56481 0.00144 0.00000 0.00675 0.00674 2.57155 A1 1.89761 -0.00001 0.00000 -0.00058 -0.00058 1.89703 A2 1.90003 0.00000 0.00000 -0.00067 -0.00067 1.89936 A3 1.94408 0.00000 0.00000 0.00132 0.00132 1.94540 A4 1.89003 -0.00001 0.00000 0.00108 0.00108 1.89112 A5 1.91670 0.00002 0.00000 -0.00192 -0.00192 1.91478 A6 1.91446 -0.00001 0.00000 0.00077 0.00077 1.91523 A7 1.92261 -0.00002 0.00000 0.00060 0.00053 1.92314 A8 2.01876 0.00008 0.00000 -0.00632 -0.00627 2.01249 A9 1.94681 -0.00008 0.00000 0.00264 0.00274 1.94955 A10 1.87201 -0.00005 0.00000 -0.00379 -0.00378 1.86823 A11 1.76240 0.00006 0.00000 0.00178 0.00181 1.76421 A12 1.92243 0.00001 0.00000 0.00590 0.00574 1.92817 A13 1.89117 -0.00008 0.00000 0.00346 0.00340 1.89457 A14 1.99457 0.00019 0.00000 -0.00570 -0.00558 1.98899 A15 1.94454 -0.00004 0.00000 0.00581 0.00565 1.95019 A16 1.92978 -0.00007 0.00000 0.00105 0.00105 1.93083 A17 1.86047 0.00006 0.00000 0.00420 0.00420 1.86468 A18 1.83884 -0.00006 0.00000 -0.00831 -0.00827 1.83057 A19 1.86753 -0.00005 0.00000 0.00369 0.00369 1.87121 A20 1.90793 -0.00009 0.00000 -0.01015 -0.01015 1.89778 A21 1.98061 0.00018 0.00000 0.00379 0.00379 1.98439 A22 1.85898 0.00004 0.00000 0.00199 0.00200 1.86098 A23 1.91914 -0.00006 0.00000 0.00003 0.00001 1.91916 A24 1.92494 -0.00003 0.00000 0.00060 0.00060 1.92554 A25 1.95507 0.00000 0.00000 -0.00128 -0.00128 1.95378 A26 1.92504 0.00000 0.00000 0.00019 0.00019 1.92523 A27 1.94206 0.00000 0.00000 0.00141 0.00141 1.94347 A28 1.87373 0.00000 0.00000 0.00123 0.00123 1.87496 A29 1.88369 -0.00001 0.00000 -0.00075 -0.00075 1.88294 A30 1.88126 0.00001 0.00000 -0.00081 -0.00081 1.88045 A31 1.94000 0.00018 0.00000 -0.00004 -0.00013 1.93988 A32 1.80798 -0.00005 0.00000 -0.00458 -0.00467 1.80331 A33 2.80071 -0.00011 0.00000 -0.01190 -0.01207 2.78864 A34 1.92622 0.00018 0.00000 0.00371 0.00355 1.92978 A35 1.79942 0.00004 0.00000 -0.00087 -0.00113 1.79829 D1 -3.08318 0.00007 0.00000 0.07347 0.07348 -3.00970 D2 -0.95728 0.00005 0.00000 0.06430 0.06435 -0.89293 D3 1.25771 0.00005 0.00000 0.06954 0.06948 1.32719 D4 -0.97996 0.00008 0.00000 0.07232 0.07232 -0.90764 D5 1.14594 0.00005 0.00000 0.06315 0.06320 1.20914 D6 -2.92226 0.00006 0.00000 0.06838 0.06833 -2.85393 D7 1.09524 0.00007 0.00000 0.07295 0.07295 1.16819 D8 -3.06204 0.00004 0.00000 0.06377 0.06383 -2.99822 D9 -0.84706 0.00005 0.00000 0.06901 0.06896 -0.77810 D10 3.11836 0.00007 0.00000 0.04467 0.04464 -3.12018 D11 -1.00476 0.00004 0.00000 0.04469 0.04468 -0.96008 D12 1.07699 0.00007 0.00000 0.03414 0.03414 1.11113 D13 -1.01210 0.00005 0.00000 0.03815 0.03815 -0.97395 D14 1.14797 0.00003 0.00000 0.03817 0.03819 1.18616 D15 -3.05347 0.00006 0.00000 0.02762 0.02765 -3.02582 D16 0.89117 0.00011 0.00000 0.04102 0.04098 0.93215 D17 3.05124 0.00008 0.00000 0.04104 0.04101 3.09225 D18 -1.15021 0.00011 0.00000 0.03049 0.03048 -1.11972 D19 -0.96218 -0.00004 0.00000 0.00083 0.00079 -0.96139 D20 -3.00419 -0.00001 0.00000 -0.00193 -0.00197 -3.00616 D21 1.30423 0.00001 0.00000 -0.00069 -0.00071 1.30352 D22 3.12510 0.00010 0.00000 0.10716 0.10714 -3.05094 D23 1.11854 0.00013 0.00000 0.10795 0.10795 1.22649 D24 -1.03811 0.00011 0.00000 0.11214 0.11213 -0.92597 D25 -1.01889 0.00007 0.00000 0.10835 0.10834 -0.91056 D26 -3.02545 0.00010 0.00000 0.10915 0.10914 -2.91631 D27 1.10108 0.00008 0.00000 0.11333 0.11333 1.21441 D28 0.98474 0.00008 0.00000 0.10927 0.10928 1.09402 D29 -1.02182 0.00010 0.00000 0.11006 0.11008 -0.91174 D30 3.10472 0.00008 0.00000 0.11425 0.11427 -3.06420 D31 1.34623 -0.00017 0.00000 -0.02283 -0.02298 1.32325 D32 -0.71371 -0.00008 0.00000 -0.03270 -0.03279 -0.74650 D33 -2.76480 0.00000 0.00000 -0.03187 -0.03195 -2.79676 D34 1.16384 0.00004 0.00000 0.06396 0.06396 1.22780 D35 -3.03342 0.00004 0.00000 0.06480 0.06480 -2.96862 D36 -0.94648 0.00005 0.00000 0.06483 0.06482 -0.88166 D37 -3.02850 0.00006 0.00000 0.07124 0.07124 -2.95727 D38 -0.94258 0.00005 0.00000 0.07207 0.07207 -0.87051 D39 1.14435 0.00006 0.00000 0.07210 0.07210 1.21645 D40 -0.98348 0.00005 0.00000 0.07405 0.07405 -0.90943 D41 1.10244 0.00004 0.00000 0.07489 0.07489 1.17733 D42 -3.09381 0.00005 0.00000 0.07491 0.07491 -3.01890 D43 -1.23541 -0.00011 0.00000 -0.01723 -0.01704 -1.25245 D44 0.63852 -0.00016 0.00000 -0.03216 -0.03218 0.60634 D45 0.52962 -0.00010 0.00000 0.05379 0.05372 0.58334 D46 -1.23023 -0.00005 0.00000 -0.01675 -0.01680 -1.24703 Item Value Threshold Converged? Maximum Force 0.001438 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.417664 0.001800 NO RMS Displacement 0.090267 0.001200 NO Predicted change in Energy=-1.303381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050911 -1.651629 0.976533 2 1 0 0.505123 -1.081489 1.783010 3 1 0 -0.976463 -1.887800 1.251494 4 1 0 0.596497 -2.585135 0.855982 5 6 0 0.066286 -0.877814 -0.326813 6 1 0 -0.509669 -1.408275 -1.086396 7 6 0 -0.493582 0.540929 -0.250316 8 1 0 -0.450075 0.986232 -1.247727 9 6 0 -1.904884 0.618397 0.309753 10 1 0 -2.227579 1.656406 0.228632 11 1 0 -1.872602 0.383794 1.374974 12 6 0 -2.897733 -0.292374 -0.403127 13 1 0 -2.711412 -1.345062 -0.188906 14 1 0 -3.913337 -0.069089 -0.081640 15 1 0 -2.854289 -0.157792 -1.485095 16 8 0 1.384156 -0.871045 -0.930654 17 8 0 2.319277 -0.395600 -0.063310 18 1 0 2.079735 0.748145 -0.008979 19 8 0 0.297366 1.382342 0.618672 20 8 0 1.454375 1.750501 0.004196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087094 0.000000 3 H 1.089439 1.768543 0.000000 4 H 1.087948 1.768808 1.765477 0.000000 5 C 1.515828 2.164582 2.144399 2.143612 0.000000 6 H 2.151545 3.061060 2.431783 2.526150 1.090908 7 C 2.570786 2.786408 2.896089 3.490622 1.527133 8 H 3.486636 3.791206 3.844899 4.274993 2.142284 9 C 3.069649 3.296701 2.833702 4.100962 2.555264 10 H 4.085825 4.168911 3.895245 5.134164 3.463034 11 H 2.828711 2.822610 2.445088 3.896196 2.871763 12 C 3.527824 4.120842 2.995737 4.364832 3.022247 13 H 3.013745 3.782066 2.319346 3.683997 2.820097 14 H 4.397661 4.901496 3.702727 5.248640 4.068359 15 H 4.090397 4.776963 3.742736 4.824993 3.223322 16 O 2.454427 2.860237 3.371659 2.598188 1.449639 17 O 2.793630 2.677779 3.849321 2.933792 2.319037 18 H 3.293368 3.006358 4.228161 3.749521 2.607439 19 O 3.064928 2.733004 3.566081 3.985808 2.460822 20 O 3.806526 3.476411 4.549941 4.501026 2.990719 6 7 8 9 10 6 H 0.000000 7 C 2.121011 0.000000 8 H 2.400675 1.093169 0.000000 9 C 2.829002 1.520346 2.162756 0.000000 10 H 3.751371 2.116702 2.405887 1.090034 0.000000 11 H 3.335782 2.137278 3.043859 1.091228 1.749185 12 C 2.723039 2.549057 2.887769 1.524287 2.155451 13 H 2.378478 2.911959 3.416091 2.180440 3.068752 14 H 3.793139 3.477829 3.803635 2.158636 2.432155 15 H 2.686989 2.754238 2.673084 2.173779 2.573118 16 O 1.974702 2.445900 2.629528 3.817699 4.558133 17 O 3.174138 2.970561 3.313852 4.360149 4.996985 18 H 3.537794 2.592902 2.826857 3.999451 4.408441 19 O 3.368398 1.445238 2.049150 2.351371 2.569550 20 O 3.876174 2.307028 2.403820 3.558039 3.689988 11 12 13 14 15 11 H 0.000000 12 C 2.160959 0.000000 13 H 2.477553 1.090302 0.000000 14 H 2.547828 1.088421 1.756199 0.000000 15 H 3.071973 1.091170 1.763556 1.760436 0.000000 16 O 4.182943 4.352898 4.189100 5.424702 4.333653 17 O 4.499774 5.229085 5.121043 6.241187 5.370643 18 H 4.203456 5.100316 5.231537 6.048972 5.229171 19 O 2.505564 3.749321 4.140490 4.508559 4.090327 20 O 3.849116 4.824945 5.193610 5.668386 4.942080 16 17 18 19 20 16 O 0.000000 17 O 1.361170 0.000000 18 H 1.988741 1.169822 0.000000 19 O 2.942664 2.777463 1.993236 0.000000 20 O 2.784130 2.314814 1.181511 1.360805 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025646 -1.623389 1.024459 2 1 0 0.437967 -1.044730 1.819437 3 1 0 -1.064565 -1.813743 1.291460 4 1 0 0.487259 -2.579212 0.941020 5 6 0 0.035552 -0.892171 -0.301931 6 1 0 -0.548909 -1.425348 -1.053069 7 6 0 -0.473398 0.547455 -0.277807 8 1 0 -0.400184 0.959188 -1.287823 9 6 0 -1.888441 0.693161 0.258733 10 1 0 -2.172083 1.739001 0.140657 11 1 0 -1.879192 0.491309 1.331090 12 6 0 -2.903933 -0.203456 -0.440054 13 1 0 -2.758904 -1.254862 -0.190508 14 1 0 -3.915033 0.066168 -0.140656 15 1 0 -2.840917 -0.104757 -1.524923 16 8 0 1.360888 -0.951767 -0.886212 17 8 0 2.300781 -0.483028 -0.020377 18 1 0 2.102227 0.669720 -0.005142 19 8 0 0.335702 1.386968 0.576177 20 8 0 1.513570 1.693786 -0.032330 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3649049 1.2870279 0.9912554 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 521.8143877791 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 = 521.8012743929 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.59D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts51.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 0.007918 0.005632 0.013589 Ang= 1.91 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.830401038 A.U. after 19 cycles NFock= 19 Conv=0.34D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000485389 0.000024637 0.000187249 2 1 0.000252485 -0.000102651 -0.000012965 3 1 0.000430188 0.000089939 0.000394372 4 1 -0.000075151 -0.000101426 -0.000004281 5 6 -0.000067788 0.000470567 0.000759299 6 1 0.000145324 -0.000255224 -0.000073212 7 6 0.000138431 -0.000180780 -0.000130912 8 1 0.000395663 -0.000019323 0.000006147 9 6 -0.000080084 -0.000220777 -0.000150661 10 1 0.000118666 0.000067736 0.000245936 11 1 -0.000232994 -0.000272541 0.000023713 12 6 -0.000304540 0.000336903 -0.000436672 13 1 -0.000202656 0.000188157 -0.000471922 14 1 -0.000059143 -0.000071335 0.000066110 15 1 -0.000267359 0.000195230 0.000004518 16 8 0.000525956 0.000189777 0.000601830 17 8 -0.000841507 -0.000335169 -0.000728451 18 1 -0.000238464 -0.000108382 -0.000253793 19 8 0.001078908 0.000275807 -0.000758649 20 8 -0.001201325 -0.000171146 0.000732344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001201325 RMS 0.000385546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001379806 RMS 0.000437045 Search for a saddle point. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.21137 0.00138 0.00175 0.00214 0.00447 Eigenvalues --- 0.00903 0.01626 0.02232 0.03404 0.03545 Eigenvalues --- 0.03841 0.03917 0.04389 0.04443 0.04547 Eigenvalues --- 0.04586 0.05308 0.05889 0.06456 0.07096 Eigenvalues --- 0.07259 0.07845 0.10942 0.12003 0.12109 Eigenvalues --- 0.12215 0.12774 0.14002 0.14480 0.15371 Eigenvalues --- 0.16007 0.18419 0.19938 0.20167 0.21517 Eigenvalues --- 0.22677 0.23775 0.23989 0.25231 0.26173 Eigenvalues --- 0.28228 0.29859 0.30952 0.32457 0.32684 Eigenvalues --- 0.32836 0.32893 0.33186 0.33323 0.33357 Eigenvalues --- 0.33606 0.33633 0.34250 0.38178 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R10 1 -0.64549 0.63604 -0.26968 0.26960 -0.07938 R7 D21 D31 A32 A14 1 0.07055 -0.04988 0.04445 0.04218 -0.04147 RFO step: Lambda0=1.794858846D-08 Lambda=-7.96983875D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07040930 RMS(Int)= 0.00175602 Iteration 2 RMS(Cart)= 0.00232504 RMS(Int)= 0.00003792 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00003788 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05431 0.00004 0.00000 -0.00028 -0.00028 2.05404 R2 2.05874 -0.00033 0.00000 -0.00040 -0.00040 2.05834 R3 2.05592 0.00005 0.00000 0.00019 0.00019 2.05611 R4 2.86450 0.00052 0.00000 -0.00007 -0.00007 2.86443 R5 2.06152 0.00010 0.00000 0.00021 0.00021 2.06172 R6 2.88586 0.00043 0.00000 -0.00142 -0.00147 2.88440 R7 2.73942 -0.00032 0.00000 0.00196 0.00195 2.74137 R8 2.06579 0.00000 0.00000 0.00014 0.00014 2.06593 R9 2.87304 0.00070 0.00000 -0.00057 -0.00057 2.87247 R10 2.73110 -0.00016 0.00000 0.00053 0.00052 2.73162 R11 2.05987 0.00001 0.00000 0.00041 0.00041 2.06028 R12 2.06212 0.00007 0.00000 -0.00008 -0.00008 2.06204 R13 2.88049 0.00055 0.00000 0.00019 0.00019 2.88067 R14 2.06037 -0.00031 0.00000 -0.00014 -0.00014 2.06024 R15 2.05682 0.00006 0.00000 0.00030 0.00030 2.05711 R16 2.06201 0.00001 0.00000 -0.00025 -0.00025 2.06177 R17 2.57224 -0.00134 0.00000 -0.00306 -0.00307 2.56917 R18 2.21064 -0.00019 0.00000 0.00061 0.00066 2.21130 R19 2.23273 -0.00015 0.00000 0.00080 0.00085 2.23358 R20 2.57155 -0.00138 0.00000 -0.00308 -0.00308 2.56847 A1 1.89703 -0.00024 0.00000 0.00014 0.00014 1.89717 A2 1.89936 -0.00006 0.00000 -0.00005 -0.00005 1.89930 A3 1.94540 -0.00010 0.00000 -0.00079 -0.00079 1.94461 A4 1.89112 -0.00020 0.00000 -0.00067 -0.00067 1.89044 A5 1.91478 0.00065 0.00000 0.00244 0.00245 1.91722 A6 1.91523 -0.00006 0.00000 -0.00108 -0.00108 1.91415 A7 1.92314 0.00034 0.00000 0.00127 0.00122 1.92436 A8 2.01249 0.00048 0.00000 0.00412 0.00413 2.01661 A9 1.94955 -0.00074 0.00000 -0.00326 -0.00319 1.94636 A10 1.86823 -0.00022 0.00000 0.00357 0.00360 1.87182 A11 1.76421 -0.00010 0.00000 -0.00073 -0.00070 1.76350 A12 1.92817 0.00019 0.00000 -0.00523 -0.00534 1.92284 A13 1.89457 0.00025 0.00000 -0.00103 -0.00107 1.89350 A14 1.98899 0.00085 0.00000 0.00506 0.00515 1.99414 A15 1.95019 -0.00056 0.00000 -0.00553 -0.00568 1.94451 A16 1.93083 -0.00065 0.00000 -0.00220 -0.00221 1.92862 A17 1.86468 -0.00005 0.00000 -0.00408 -0.00407 1.86061 A18 1.83057 0.00009 0.00000 0.00730 0.00734 1.83791 A19 1.87121 -0.00009 0.00000 -0.00317 -0.00317 1.86804 A20 1.89778 -0.00026 0.00000 0.00760 0.00760 1.90538 A21 1.98439 0.00073 0.00000 -0.00216 -0.00217 1.98222 A22 1.86098 0.00009 0.00000 -0.00121 -0.00120 1.85978 A23 1.91916 -0.00072 0.00000 -0.00226 -0.00227 1.91689 A24 1.92554 0.00020 0.00000 0.00119 0.00118 1.92672 A25 1.95378 0.00058 0.00000 0.00227 0.00227 1.95605 A26 1.92523 -0.00008 0.00000 -0.00042 -0.00042 1.92481 A27 1.94347 -0.00005 0.00000 -0.00152 -0.00152 1.94195 A28 1.87496 -0.00018 0.00000 -0.00053 -0.00053 1.87442 A29 1.88294 -0.00021 0.00000 0.00021 0.00021 1.88315 A30 1.88045 -0.00009 0.00000 -0.00003 -0.00003 1.88042 A31 1.93988 -0.00018 0.00000 -0.00016 -0.00025 1.93963 A32 1.80331 0.00008 0.00000 0.00429 0.00422 1.80753 A33 2.78864 0.00023 0.00000 0.01092 0.01084 2.79948 A34 1.92978 0.00006 0.00000 -0.00320 -0.00329 1.92648 A35 1.79829 0.00011 0.00000 0.00127 0.00116 1.79945 D1 -3.00970 -0.00043 0.00000 -0.03267 -0.03267 -3.04237 D2 -0.89293 -0.00012 0.00000 -0.02401 -0.02397 -0.91690 D3 1.32719 -0.00010 0.00000 -0.03071 -0.03076 1.29643 D4 -0.90764 -0.00037 0.00000 -0.03137 -0.03138 -0.93902 D5 1.20914 -0.00005 0.00000 -0.02272 -0.02267 1.18646 D6 -2.85393 -0.00004 0.00000 -0.02942 -0.02946 -2.88340 D7 1.16819 -0.00025 0.00000 -0.03137 -0.03137 1.13682 D8 -2.99822 0.00007 0.00000 -0.02271 -0.02267 -3.02089 D9 -0.77810 0.00008 0.00000 -0.02941 -0.02946 -0.80756 D10 -3.12018 -0.00093 0.00000 -0.04357 -0.04360 3.11940 D11 -0.96008 -0.00100 0.00000 -0.04366 -0.04367 -1.00375 D12 1.11113 -0.00069 0.00000 -0.03467 -0.03467 1.07646 D13 -0.97395 -0.00033 0.00000 -0.03644 -0.03644 -1.01039 D14 1.18616 -0.00040 0.00000 -0.03653 -0.03651 1.14964 D15 -3.02582 -0.00009 0.00000 -0.02754 -0.02751 -3.05333 D16 0.93215 -0.00047 0.00000 -0.03786 -0.03789 0.89425 D17 3.09225 -0.00054 0.00000 -0.03795 -0.03796 3.05429 D18 -1.11972 -0.00024 0.00000 -0.02896 -0.02896 -1.14869 D19 -0.96139 0.00008 0.00000 0.00667 0.00662 -0.95478 D20 -3.00616 0.00005 0.00000 0.00699 0.00694 -2.99922 D21 1.30352 0.00028 0.00000 0.00525 0.00520 1.30872 D22 -3.05094 -0.00066 0.00000 -0.08161 -0.08163 -3.13257 D23 1.22649 -0.00059 0.00000 -0.08235 -0.08236 1.14413 D24 -0.92597 -0.00116 0.00000 -0.08808 -0.08809 -1.01406 D25 -0.91056 -0.00021 0.00000 -0.08096 -0.08097 -0.99152 D26 -2.91631 -0.00014 0.00000 -0.08170 -0.08170 -2.99801 D27 1.21441 -0.00071 0.00000 -0.08742 -0.08743 1.12698 D28 1.09402 -0.00053 0.00000 -0.08282 -0.08280 1.01122 D29 -0.91174 -0.00046 0.00000 -0.08356 -0.08354 -0.99527 D30 -3.06420 -0.00103 0.00000 -0.08928 -0.08926 3.12973 D31 1.32325 0.00006 0.00000 0.01795 0.01785 1.34110 D32 -0.74650 0.00010 0.00000 0.02484 0.02478 -0.72172 D33 -2.79676 0.00083 0.00000 0.02572 0.02566 -2.77110 D34 1.22780 0.00001 0.00000 -0.02888 -0.02888 1.19892 D35 -2.96862 0.00012 0.00000 -0.02835 -0.02835 -2.99697 D36 -0.88166 -0.00008 0.00000 -0.02965 -0.02966 -0.91132 D37 -2.95727 -0.00012 0.00000 -0.03603 -0.03602 -2.99329 D38 -0.87051 -0.00002 0.00000 -0.03550 -0.03550 -0.90600 D39 1.21645 -0.00022 0.00000 -0.03680 -0.03680 1.17965 D40 -0.90943 -0.00032 0.00000 -0.03816 -0.03816 -0.94759 D41 1.17733 -0.00021 0.00000 -0.03763 -0.03763 1.13970 D42 -3.01890 -0.00042 0.00000 -0.03893 -0.03893 -3.05783 D43 -1.25245 0.00033 0.00000 0.01688 0.01693 -1.23553 D44 0.60634 0.00006 0.00000 0.00338 0.00335 0.60969 D45 0.58334 -0.00007 0.00000 -0.02317 -0.02321 0.56013 D46 -1.24703 0.00003 0.00000 0.01301 0.01300 -1.23403 Item Value Threshold Converged? Maximum Force 0.001380 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.303758 0.001800 NO RMS Displacement 0.070230 0.001200 NO Predicted change in Energy=-4.372721D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109973 -1.645385 1.028216 2 1 0 0.608102 -1.060487 1.797123 3 1 0 -0.903318 -1.867773 1.360176 4 1 0 0.642604 -2.585748 0.902240 5 6 0 0.067527 -0.902112 -0.292148 6 1 0 -0.522074 -1.460179 -1.021017 7 6 0 -0.505380 0.511434 -0.233573 8 1 0 -0.460699 0.945453 -1.235975 9 6 0 -1.919713 0.589639 0.317860 10 1 0 -2.212383 1.639697 0.298492 11 1 0 -1.912624 0.288088 1.366526 12 6 0 -2.927058 -0.242510 -0.467338 13 1 0 -2.754812 -1.312594 -0.349647 14 1 0 -3.938379 -0.035691 -0.121710 15 1 0 -2.886140 -0.011524 -1.532861 16 8 0 1.366752 -0.888934 -0.937351 17 8 0 2.320356 -0.386256 -0.108903 18 1 0 2.059186 0.752829 -0.049075 19 8 0 0.285698 1.366423 0.622404 20 8 0 1.424487 1.749272 -0.013157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086949 0.000000 3 H 1.089226 1.768340 0.000000 4 H 1.088048 1.768736 1.764956 0.000000 5 C 1.515789 2.163876 2.145977 2.142874 0.000000 6 H 2.152473 3.062510 2.445723 2.514419 1.091017 7 C 2.573449 2.799019 2.891197 3.492918 1.526357 8 H 3.487789 3.790227 3.853590 4.273011 2.140871 9 C 3.101542 3.361694 2.856284 4.121899 2.558623 10 H 4.088717 4.182348 3.891423 5.135159 3.465204 11 H 2.818451 2.891043 2.380436 3.873459 2.844077 12 C 3.664465 4.277176 3.174400 4.484306 3.071369 13 H 3.196287 3.997671 2.580649 3.838044 2.852612 14 H 4.505840 5.040101 3.842409 5.341973 4.102075 15 H 4.266768 4.939519 3.968238 5.000838 3.325156 16 O 2.452584 2.842944 3.374904 2.605314 1.450671 17 O 2.786439 2.649403 3.839943 2.945340 2.318388 18 H 3.272831 2.966851 4.198807 3.749373 2.600888 19 O 3.044101 2.715475 3.523932 3.978109 2.455658 20 O 3.786305 3.440690 4.515278 4.499077 2.991490 6 7 8 9 10 6 H 0.000000 7 C 2.123112 0.000000 8 H 2.415996 1.093242 0.000000 9 C 2.819174 1.520044 2.160955 0.000000 10 H 3.769281 2.114222 2.430013 1.090254 0.000000 11 H 3.269622 2.142554 3.051758 1.091185 1.748543 12 C 2.751950 2.547077 2.843411 1.524386 2.154057 13 H 2.336158 2.898361 3.338758 2.182074 3.070885 14 H 3.809076 3.478123 3.781334 2.158535 2.441835 15 H 2.819467 2.762183 2.624254 2.172682 2.556235 16 O 1.975092 2.441559 2.606479 3.816096 4.553185 17 O 3.172487 2.967519 3.282987 4.371805 4.981584 18 H 3.536238 2.582501 2.792071 3.999114 4.376488 19 O 3.367938 1.445513 2.046435 2.357960 2.533773 20 O 3.886574 2.303305 2.386491 3.554996 3.651843 11 12 13 14 15 11 H 0.000000 12 C 2.161867 0.000000 13 H 2.493334 1.090229 0.000000 14 H 2.534435 1.088578 1.755924 0.000000 15 H 3.073101 1.091040 1.763526 1.760437 0.000000 16 O 4.177025 4.367561 4.184755 5.434861 4.383101 17 O 4.533183 5.261606 5.164629 6.268558 5.410700 18 H 4.242074 5.101792 5.246989 6.049614 5.219398 19 O 2.559130 3.754731 4.167339 4.512478 4.074857 20 O 3.895497 4.807226 5.191800 5.653159 4.898103 16 17 18 19 20 16 O 0.000000 17 O 1.359548 0.000000 18 H 1.990950 1.170172 0.000000 19 O 2.947567 2.783258 1.993149 0.000000 20 O 2.795997 2.317806 1.181961 1.359173 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081520 -1.627134 1.056667 2 1 0 0.582623 -1.036090 1.818914 3 1 0 -0.937098 -1.829401 1.385174 4 1 0 0.601557 -2.576968 0.950718 5 6 0 0.058762 -0.906333 -0.276579 6 1 0 -0.533694 -1.468566 -0.999910 7 6 0 -0.494340 0.515967 -0.246462 8 1 0 -0.436578 0.931871 -1.255850 9 6 0 -1.911180 0.623687 0.293439 10 1 0 -2.188722 1.677280 0.253890 11 1 0 -1.915611 0.340287 1.347170 12 6 0 -2.924845 -0.207636 -0.484468 13 1 0 -2.768674 -1.277846 -0.347127 14 1 0 -3.935474 0.019405 -0.149677 15 1 0 -2.873302 0.004245 -1.553494 16 8 0 1.362457 -0.922692 -0.912629 17 8 0 2.317395 -0.419248 -0.086187 18 1 0 2.072073 0.724278 -0.047862 19 8 0 0.302922 1.374406 0.600274 20 8 0 1.451401 1.730058 -0.033650 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3506774 1.2733796 0.9913823 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 521.2310500832 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 = 521.2180801110 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.68D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts51.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.005296 -0.004854 -0.011720 Ang= -1.58 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.830763024 A.U. after 18 cycles NFock= 18 Conv=0.81D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002963 0.000028401 -0.000054816 2 1 0.000065659 -0.000020072 -0.000012061 3 1 -0.000161447 0.000086458 -0.000009329 4 1 -0.000072105 -0.000037390 -0.000010464 5 6 0.000025070 0.000052241 0.000095762 6 1 0.000033881 -0.000051993 0.000008010 7 6 -0.000087825 0.000015944 0.000008834 8 1 0.000036430 -0.000132745 -0.000066890 9 6 0.000059753 0.000020196 -0.000001885 10 1 0.000117404 0.000045726 0.000072151 11 1 -0.000087130 -0.000073906 -0.000013261 12 6 0.000063686 0.000066790 -0.000028325 13 1 0.000136131 -0.000087931 0.000012757 14 1 0.000005651 -0.000063288 0.000056772 15 1 -0.000032060 0.000043993 -0.000003344 16 8 -0.000009334 0.000069217 -0.000038550 17 8 -0.000000648 -0.000037395 0.000097173 18 1 -0.000013057 0.000019329 -0.000167951 19 8 -0.000056258 0.000026461 -0.000022859 20 8 -0.000020838 0.000029965 0.000078275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167951 RMS 0.000063114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314515 RMS 0.000088352 Search for a saddle point. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.21138 0.00164 0.00188 0.00206 0.00426 Eigenvalues --- 0.00965 0.01625 0.02234 0.03424 0.03546 Eigenvalues --- 0.03839 0.03912 0.04392 0.04444 0.04546 Eigenvalues --- 0.04586 0.05305 0.05896 0.06455 0.07096 Eigenvalues --- 0.07262 0.07844 0.10943 0.12004 0.12112 Eigenvalues --- 0.12214 0.12782 0.14002 0.14495 0.15372 Eigenvalues --- 0.16008 0.18419 0.19940 0.20175 0.21555 Eigenvalues --- 0.22678 0.23786 0.24003 0.25230 0.26177 Eigenvalues --- 0.28231 0.29861 0.30953 0.32457 0.32684 Eigenvalues --- 0.32837 0.32893 0.33181 0.33323 0.33363 Eigenvalues --- 0.33612 0.33638 0.34252 0.38283 Eigenvectors required to have negative eigenvalues: R19 R18 R20 R17 R10 1 0.64544 -0.63624 -0.26932 0.26926 0.07984 R7 D21 D31 A32 A35 1 -0.07076 0.04980 -0.04424 -0.04302 0.04144 RFO step: Lambda0=2.207052915D-09 Lambda=-3.07604071D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01298206 RMS(Int)= 0.00014665 Iteration 2 RMS(Cart)= 0.00015231 RMS(Int)= 0.00000547 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05404 0.00001 0.00000 0.00005 0.00005 2.05408 R2 2.05834 0.00013 0.00000 0.00038 0.00038 2.05872 R3 2.05611 0.00000 0.00000 0.00002 0.00002 2.05613 R4 2.86443 -0.00011 0.00000 -0.00080 -0.00080 2.86363 R5 2.06172 0.00000 0.00000 0.00001 0.00001 2.06173 R6 2.88440 -0.00020 0.00000 0.00024 0.00024 2.88463 R7 2.74137 -0.00001 0.00000 -0.00042 -0.00042 2.74095 R8 2.06593 0.00001 0.00000 0.00012 0.00012 2.06605 R9 2.87247 -0.00021 0.00000 -0.00058 -0.00058 2.87189 R10 2.73162 -0.00005 0.00000 -0.00036 -0.00035 2.73127 R11 2.06028 0.00001 0.00000 0.00002 0.00002 2.06030 R12 2.06204 0.00001 0.00000 -0.00011 -0.00011 2.06193 R13 2.88067 -0.00011 0.00000 -0.00062 -0.00062 2.88005 R14 2.06024 0.00011 0.00000 0.00046 0.00046 2.06069 R15 2.05711 0.00000 0.00000 -0.00001 -0.00001 2.05711 R16 2.06177 0.00001 0.00000 -0.00013 -0.00013 2.06163 R17 2.56917 0.00001 0.00000 0.00035 0.00035 2.56952 R18 2.21130 0.00007 0.00000 0.00081 0.00081 2.21211 R19 2.23358 0.00005 0.00000 -0.00095 -0.00095 2.23263 R20 2.56847 -0.00002 0.00000 0.00004 0.00005 2.56851 A1 1.89717 0.00006 0.00000 0.00042 0.00042 1.89759 A2 1.89930 0.00000 0.00000 0.00058 0.00058 1.89989 A3 1.94461 0.00002 0.00000 -0.00023 -0.00023 1.94438 A4 1.89044 0.00005 0.00000 -0.00020 -0.00020 1.89024 A5 1.91722 -0.00016 0.00000 -0.00110 -0.00110 1.91612 A6 1.91415 0.00004 0.00000 0.00054 0.00054 1.91469 A7 1.92436 -0.00005 0.00000 -0.00169 -0.00169 1.92268 A8 2.01661 -0.00015 0.00000 0.00098 0.00097 2.01759 A9 1.94636 0.00021 0.00000 0.00103 0.00103 1.94739 A10 1.87182 0.00007 0.00000 -0.00098 -0.00098 1.87085 A11 1.76350 -0.00002 0.00000 -0.00069 -0.00069 1.76281 A12 1.92284 -0.00004 0.00000 0.00099 0.00099 1.92382 A13 1.89350 0.00000 0.00000 -0.00185 -0.00185 1.89165 A14 1.99414 -0.00031 0.00000 -0.00094 -0.00094 1.99320 A15 1.94451 0.00014 0.00000 0.00170 0.00169 1.94620 A16 1.92862 0.00019 0.00000 0.00120 0.00120 1.92981 A17 1.86061 -0.00004 0.00000 0.00114 0.00115 1.86175 A18 1.83791 0.00004 0.00000 -0.00101 -0.00101 1.83691 A19 1.86804 0.00005 0.00000 0.00019 0.00019 1.86823 A20 1.90538 0.00011 0.00000 0.00052 0.00052 1.90590 A21 1.98222 -0.00028 0.00000 -0.00106 -0.00106 1.98116 A22 1.85978 -0.00005 0.00000 -0.00030 -0.00030 1.85949 A23 1.91689 0.00019 0.00000 0.00257 0.00257 1.91945 A24 1.92672 -0.00001 0.00000 -0.00180 -0.00180 1.92491 A25 1.95605 -0.00015 0.00000 -0.00157 -0.00157 1.95448 A26 1.92481 0.00003 0.00000 0.00039 0.00039 1.92520 A27 1.94195 0.00002 0.00000 0.00040 0.00040 1.94235 A28 1.87442 0.00005 0.00000 -0.00038 -0.00038 1.87404 A29 1.88315 0.00005 0.00000 0.00034 0.00034 1.88349 A30 1.88042 0.00001 0.00000 0.00088 0.00088 1.88129 A31 1.93963 -0.00001 0.00000 0.00020 0.00019 1.93982 A32 1.80753 -0.00001 0.00000 -0.00141 -0.00144 1.80609 A33 2.79948 0.00001 0.00000 -0.00151 -0.00154 2.79794 A34 1.92648 -0.00009 0.00000 0.00071 0.00070 1.92719 A35 1.79945 -0.00005 0.00000 0.00011 0.00009 1.79953 D1 -3.04237 0.00001 0.00000 -0.02345 -0.02345 -3.06582 D2 -0.91690 -0.00005 0.00000 -0.02537 -0.02536 -0.94226 D3 1.29643 -0.00005 0.00000 -0.02222 -0.02222 1.27421 D4 -0.93902 -0.00001 0.00000 -0.02380 -0.02380 -0.96282 D5 1.18646 -0.00007 0.00000 -0.02572 -0.02572 1.16074 D6 -2.88340 -0.00007 0.00000 -0.02258 -0.02258 -2.90597 D7 1.13682 -0.00003 0.00000 -0.02439 -0.02439 1.11243 D8 -3.02089 -0.00009 0.00000 -0.02631 -0.02631 -3.04719 D9 -0.80756 -0.00008 0.00000 -0.02317 -0.02317 -0.83072 D10 3.11940 0.00012 0.00000 0.01022 0.01022 3.12962 D11 -1.00375 0.00014 0.00000 0.00970 0.00970 -0.99405 D12 1.07646 0.00008 0.00000 0.00898 0.00898 1.08544 D13 -1.01039 0.00000 0.00000 0.00793 0.00793 -1.00246 D14 1.14964 0.00003 0.00000 0.00742 0.00742 1.15706 D15 -3.05333 -0.00003 0.00000 0.00669 0.00669 -3.04664 D16 0.89425 0.00000 0.00000 0.00710 0.00710 0.90135 D17 3.05429 0.00002 0.00000 0.00658 0.00658 3.06087 D18 -1.14869 -0.00004 0.00000 0.00586 0.00586 -1.14283 D19 -0.95478 0.00000 0.00000 -0.00705 -0.00706 -0.96183 D20 -2.99922 -0.00001 0.00000 -0.00517 -0.00517 -3.00439 D21 1.30872 -0.00007 0.00000 -0.00410 -0.00410 1.30462 D22 -3.13257 -0.00001 0.00000 -0.00863 -0.00863 -3.14120 D23 1.14413 -0.00004 0.00000 -0.00864 -0.00864 1.13549 D24 -1.01406 0.00010 0.00000 -0.00593 -0.00593 -1.01999 D25 -0.99152 -0.00010 0.00000 -0.01083 -0.01083 -1.00235 D26 -2.99801 -0.00012 0.00000 -0.01084 -0.01084 -3.00885 D27 1.12698 0.00001 0.00000 -0.00813 -0.00813 1.11885 D28 1.01122 -0.00003 0.00000 -0.00947 -0.00947 1.00175 D29 -0.99527 -0.00005 0.00000 -0.00948 -0.00948 -1.00475 D30 3.12973 0.00008 0.00000 -0.00677 -0.00677 3.12296 D31 1.34110 0.00009 0.00000 -0.00108 -0.00108 1.34002 D32 -0.72172 0.00004 0.00000 -0.00047 -0.00047 -0.72219 D33 -2.77110 -0.00018 0.00000 -0.00189 -0.00189 -2.77298 D34 1.19892 -0.00008 0.00000 -0.02506 -0.02506 1.17386 D35 -2.99697 -0.00009 0.00000 -0.02631 -0.02630 -3.02328 D36 -0.91132 -0.00005 0.00000 -0.02469 -0.02469 -0.93601 D37 -2.99329 -0.00006 0.00000 -0.02371 -0.02371 -3.01700 D38 -0.90600 -0.00008 0.00000 -0.02495 -0.02495 -0.93095 D39 1.17965 -0.00003 0.00000 -0.02333 -0.02333 1.15632 D40 -0.94759 -0.00001 0.00000 -0.02360 -0.02360 -0.97119 D41 1.13970 -0.00003 0.00000 -0.02484 -0.02484 1.11486 D42 -3.05783 0.00002 0.00000 -0.02323 -0.02323 -3.08106 D43 -1.23553 0.00001 0.00000 -0.00499 -0.00498 -1.24050 D44 0.60969 0.00006 0.00000 0.02379 0.02379 0.63348 D45 0.56013 -0.00001 0.00000 -0.02023 -0.02023 0.53990 D46 -1.23403 0.00003 0.00000 0.00047 0.00049 -1.23354 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.051548 0.001800 NO RMS Displacement 0.012976 0.001200 NO Predicted change in Energy=-1.558243D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104253 -1.645878 1.030098 2 1 0 0.618923 -1.071287 1.795914 3 1 0 -0.912255 -1.845993 1.367018 4 1 0 0.615326 -2.597826 0.901764 5 6 0 0.070122 -0.902292 -0.289846 6 1 0 -0.515827 -1.461017 -1.021158 7 6 0 -0.504444 0.510907 -0.236069 8 1 0 -0.461710 0.938976 -1.241182 9 6 0 -1.917623 0.588241 0.317602 10 1 0 -2.209392 1.638639 0.303201 11 1 0 -1.909919 0.282310 1.364936 12 6 0 -2.924872 -0.242752 -0.468311 13 1 0 -2.735300 -1.312289 -0.371985 14 1 0 -3.933757 -0.057324 -0.103943 15 1 0 -2.902571 0.007772 -1.529892 16 8 0 1.372021 -0.890329 -0.929159 17 8 0 2.321227 -0.381035 -0.099401 18 1 0 2.059692 0.759020 -0.052770 19 8 0 0.284931 1.371864 0.615169 20 8 0 1.423278 1.753932 -0.021704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086975 0.000000 3 H 1.089426 1.768793 0.000000 4 H 1.088058 1.769135 1.764998 0.000000 5 C 1.515367 2.163362 2.144956 2.142899 0.000000 6 H 2.150889 3.061934 2.451275 2.503891 1.091021 7 C 2.573988 2.809670 2.879441 3.494677 1.526483 8 H 3.487191 3.799063 3.842104 4.273312 2.139663 9 C 3.096275 3.372462 2.835055 4.111946 2.557697 10 H 4.082815 4.191808 3.867419 5.126884 3.464710 11 H 2.808365 2.900518 2.350535 3.858312 2.839392 12 C 3.659178 4.286218 3.160608 4.467267 3.071942 13 H 3.184364 4.001084 2.575357 3.808114 2.836412 14 H 4.484983 5.036315 3.806907 5.306576 4.096288 15 H 4.281250 4.962487 3.973650 5.007763 3.347064 16 O 2.452912 2.833006 3.376927 2.615418 1.450449 17 O 2.791160 2.639414 3.840820 2.970958 2.318502 18 H 3.283273 2.973797 4.199329 3.777002 2.602797 19 O 3.051487 2.733988 3.514703 3.993712 2.457026 20 O 3.795369 3.454357 4.510291 4.521436 2.993068 6 7 8 9 10 6 H 0.000000 7 C 2.122493 0.000000 8 H 2.410665 1.093308 0.000000 9 C 2.820774 1.519739 2.161598 0.000000 10 H 3.772261 2.114105 2.434963 1.090262 0.000000 11 H 3.267434 2.142622 3.052928 1.091128 1.748311 12 C 2.755596 2.545664 2.839186 1.524059 2.155637 13 H 2.317241 2.884308 3.315556 2.180857 3.072528 14 H 3.807083 3.478581 3.786956 2.158529 2.452649 15 H 2.848281 2.770945 2.628364 2.172625 2.549599 16 O 1.974365 2.442326 2.608886 3.816063 4.554218 17 O 3.172518 2.966253 3.284940 4.368208 4.976714 18 H 3.535482 2.582625 2.793237 3.998171 4.373274 19 O 3.368084 1.445326 2.047170 2.356662 2.527873 20 O 3.885220 2.303731 2.388401 3.554657 3.648993 11 12 13 14 15 11 H 0.000000 12 C 2.160234 0.000000 13 H 2.498178 1.090470 0.000000 14 H 2.523663 1.088576 1.755871 0.000000 15 H 3.072581 1.090969 1.763885 1.760941 0.000000 16 O 4.172418 4.369785 4.166362 5.433797 4.409037 17 O 4.526246 5.260871 5.148786 6.263356 5.430060 18 H 4.242045 5.101186 5.232988 6.049005 5.231665 19 O 2.562546 3.752832 4.159440 4.511876 4.077034 20 O 3.898543 4.805477 5.178627 5.655549 4.902721 16 17 18 19 20 16 O 0.000000 17 O 1.359732 0.000000 18 H 1.990302 1.170599 0.000000 19 O 2.946901 2.780245 1.992861 0.000000 20 O 2.796108 2.317420 1.181456 1.359197 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071953 -1.634319 1.049770 2 1 0 0.590974 -1.058983 1.812083 3 1 0 -0.949892 -1.813677 1.382203 4 1 0 0.568135 -2.595988 0.936334 5 6 0 0.058700 -0.906331 -0.279212 6 1 0 -0.531552 -1.464219 -1.007697 7 6 0 -0.492892 0.516628 -0.246297 8 1 0 -0.436542 0.931724 -1.256169 9 6 0 -1.908205 0.623780 0.296856 10 1 0 -2.182564 1.678559 0.267868 11 1 0 -1.912393 0.330484 1.347817 12 6 0 -2.923811 -0.200088 -0.485796 13 1 0 -2.752485 -1.271337 -0.375350 14 1 0 -3.931876 0.006226 -0.130499 15 1 0 -2.890441 0.037149 -1.550136 16 8 0 1.364780 -0.923422 -0.909822 17 8 0 2.316776 -0.419705 -0.079856 18 1 0 2.073721 0.724958 -0.048692 19 8 0 0.304939 1.374810 0.599844 20 8 0 1.453561 1.730453 -0.033877 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3492840 1.2746107 0.9909064 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 521.2357528662 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 = 521.2227870839 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.68D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts51.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001351 0.000341 0.000816 Ang= -0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.830770569 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018489 -0.000012483 0.000022631 2 1 -0.000012813 0.000011371 0.000006122 3 1 0.000086733 -0.000047757 0.000021207 4 1 0.000034123 0.000005482 -0.000001832 5 6 -0.000046186 -0.000002298 0.000002264 6 1 0.000018298 0.000013531 -0.000032183 7 6 0.000041726 -0.000036799 -0.000029650 8 1 -0.000001177 0.000093967 0.000038871 9 6 -0.000023559 -0.000025618 -0.000001543 10 1 -0.000063302 -0.000013974 -0.000050904 11 1 0.000035868 0.000065109 0.000021093 12 6 -0.000020138 -0.000038923 0.000012119 13 1 -0.000085175 0.000041897 -0.000011917 14 1 -0.000011505 0.000037106 -0.000020226 15 1 0.000011541 -0.000015946 -0.000008001 16 8 0.000070870 -0.000020048 0.000080170 17 8 -0.000068341 -0.000014876 -0.000110862 18 1 -0.000011821 -0.000026607 0.000077776 19 8 0.000123124 0.000007410 -0.000026790 20 8 -0.000096757 -0.000020541 0.000011655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123124 RMS 0.000044750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223512 RMS 0.000060526 Search for a saddle point. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.21138 0.00162 0.00183 0.00235 0.00466 Eigenvalues --- 0.00925 0.01625 0.02234 0.03427 0.03545 Eigenvalues --- 0.03834 0.03902 0.04392 0.04443 0.04544 Eigenvalues --- 0.04586 0.05295 0.05902 0.06454 0.07096 Eigenvalues --- 0.07263 0.07843 0.10935 0.12004 0.12114 Eigenvalues --- 0.12212 0.12788 0.14002 0.14490 0.15372 Eigenvalues --- 0.16008 0.18409 0.19938 0.20180 0.21580 Eigenvalues --- 0.22677 0.23788 0.24011 0.25230 0.26178 Eigenvalues --- 0.28232 0.29863 0.30886 0.32457 0.32684 Eigenvalues --- 0.32839 0.32890 0.33176 0.33319 0.33365 Eigenvalues --- 0.33614 0.33650 0.34256 0.38517 Eigenvectors required to have negative eigenvalues: R19 R18 R20 R17 R10 1 0.64537 -0.63627 -0.26945 0.26923 0.07995 R7 D21 D31 A32 A14 1 -0.07055 0.04962 -0.04439 -0.04327 0.04133 RFO step: Lambda0=2.261412807D-09 Lambda=-5.51827014D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00425529 RMS(Int)= 0.00001530 Iteration 2 RMS(Cart)= 0.00001599 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05408 0.00000 0.00000 -0.00002 -0.00002 2.05407 R2 2.05872 -0.00007 0.00000 -0.00014 -0.00014 2.05858 R3 2.05613 0.00001 0.00000 0.00002 0.00002 2.05616 R4 2.86363 0.00007 0.00000 0.00021 0.00021 2.86384 R5 2.06173 0.00000 0.00000 0.00001 0.00001 2.06174 R6 2.88463 0.00013 0.00000 -0.00012 -0.00012 2.88451 R7 2.74095 -0.00001 0.00000 0.00036 0.00036 2.74131 R8 2.06605 0.00000 0.00000 -0.00004 -0.00004 2.06601 R9 2.87189 0.00013 0.00000 0.00021 0.00021 2.87210 R10 2.73127 0.00002 0.00000 0.00020 0.00020 2.73147 R11 2.06030 0.00000 0.00000 0.00003 0.00003 2.06032 R12 2.06193 0.00000 0.00000 0.00005 0.00005 2.06199 R13 2.88005 0.00007 0.00000 0.00021 0.00021 2.88027 R14 2.06069 -0.00006 0.00000 -0.00017 -0.00017 2.06052 R15 2.05711 0.00001 0.00000 0.00003 0.00003 2.05714 R16 2.06163 0.00000 0.00000 0.00007 0.00007 2.06170 R17 2.56952 -0.00011 0.00000 -0.00035 -0.00035 2.56917 R18 2.21211 -0.00004 0.00000 -0.00026 -0.00026 2.21185 R19 2.23263 -0.00001 0.00000 0.00039 0.00039 2.23301 R20 2.56851 -0.00011 0.00000 -0.00024 -0.00024 2.56827 A1 1.89759 -0.00003 0.00000 -0.00015 -0.00015 1.89744 A2 1.89989 0.00000 0.00000 -0.00018 -0.00018 1.89971 A3 1.94438 -0.00002 0.00000 -0.00012 -0.00012 1.94427 A4 1.89024 -0.00003 0.00000 0.00007 0.00007 1.89031 A5 1.91612 0.00011 0.00000 0.00064 0.00064 1.91676 A6 1.91469 -0.00003 0.00000 -0.00026 -0.00026 1.91443 A7 1.92268 0.00003 0.00000 0.00077 0.00077 1.92345 A8 2.01759 0.00013 0.00000 0.00006 0.00006 2.01765 A9 1.94739 -0.00015 0.00000 -0.00070 -0.00070 1.94670 A10 1.87085 -0.00005 0.00000 0.00045 0.00045 1.87130 A11 1.76281 0.00001 0.00000 -0.00004 -0.00004 1.76277 A12 1.92382 0.00002 0.00000 -0.00049 -0.00049 1.92333 A13 1.89165 -0.00001 0.00000 0.00059 0.00059 1.89224 A14 1.99320 0.00022 0.00000 0.00080 0.00080 1.99400 A15 1.94620 -0.00008 0.00000 -0.00075 -0.00075 1.94545 A16 1.92981 -0.00012 0.00000 -0.00048 -0.00048 1.92933 A17 1.86175 0.00002 0.00000 -0.00061 -0.00061 1.86114 A18 1.83691 -0.00005 0.00000 0.00033 0.00033 1.83724 A19 1.86823 -0.00004 0.00000 -0.00029 -0.00029 1.86794 A20 1.90590 -0.00006 0.00000 -0.00007 -0.00007 1.90583 A21 1.98116 0.00018 0.00000 0.00063 0.00063 1.98179 A22 1.85949 0.00003 0.00000 0.00000 0.00000 1.85948 A23 1.91945 -0.00012 0.00000 -0.00113 -0.00112 1.91833 A24 1.92491 0.00001 0.00000 0.00079 0.00079 1.92570 A25 1.95448 0.00010 0.00000 0.00075 0.00075 1.95523 A26 1.92520 -0.00003 0.00000 -0.00027 -0.00027 1.92493 A27 1.94235 -0.00001 0.00000 -0.00017 -0.00017 1.94217 A28 1.87404 -0.00003 0.00000 0.00010 0.00010 1.87414 A29 1.88349 -0.00003 0.00000 -0.00009 -0.00009 1.88340 A30 1.88129 0.00000 0.00000 -0.00034 -0.00034 1.88095 A31 1.93982 -0.00001 0.00000 0.00007 0.00007 1.93989 A32 1.80609 0.00000 0.00000 0.00072 0.00071 1.80680 A33 2.79794 0.00002 0.00000 0.00090 0.00090 2.79884 A34 1.92719 0.00004 0.00000 -0.00033 -0.00033 1.92686 A35 1.79953 0.00003 0.00000 -0.00016 -0.00016 1.79937 D1 -3.06582 -0.00004 0.00000 0.00368 0.00368 -3.06214 D2 -0.94226 0.00002 0.00000 0.00494 0.00494 -0.93732 D3 1.27421 0.00002 0.00000 0.00368 0.00368 1.27789 D4 -0.96282 -0.00002 0.00000 0.00384 0.00384 -0.95898 D5 1.16074 0.00004 0.00000 0.00510 0.00510 1.16584 D6 -2.90597 0.00004 0.00000 0.00384 0.00383 -2.90214 D7 1.11243 -0.00001 0.00000 0.00415 0.00415 1.11658 D8 -3.04719 0.00005 0.00000 0.00541 0.00541 -3.04178 D9 -0.83072 0.00005 0.00000 0.00415 0.00415 -0.82658 D10 3.12962 -0.00009 0.00000 -0.00483 -0.00483 3.12479 D11 -0.99405 -0.00009 0.00000 -0.00445 -0.00445 -0.99850 D12 1.08544 -0.00007 0.00000 -0.00402 -0.00402 1.08142 D13 -1.00246 0.00000 0.00000 -0.00343 -0.00343 -1.00589 D14 1.15706 0.00000 0.00000 -0.00305 -0.00305 1.15401 D15 -3.04664 0.00002 0.00000 -0.00262 -0.00262 -3.04925 D16 0.90135 -0.00001 0.00000 -0.00348 -0.00348 0.89787 D17 3.06087 -0.00001 0.00000 -0.00310 -0.00310 3.05777 D18 -1.14283 0.00001 0.00000 -0.00266 -0.00266 -1.14549 D19 -0.96183 -0.00002 0.00000 0.00190 0.00190 -0.95993 D20 -3.00439 0.00001 0.00000 0.00133 0.00133 -3.00307 D21 1.30462 0.00005 0.00000 0.00102 0.00102 1.30563 D22 -3.14120 0.00000 0.00000 0.00398 0.00398 -3.13721 D23 1.13549 0.00002 0.00000 0.00417 0.00417 1.13966 D24 -1.01999 -0.00006 0.00000 0.00276 0.00276 -1.01724 D25 -1.00235 0.00007 0.00000 0.00497 0.00497 -0.99738 D26 -3.00885 0.00009 0.00000 0.00516 0.00516 -3.00369 D27 1.11885 0.00000 0.00000 0.00375 0.00375 1.12260 D28 1.00175 0.00001 0.00000 0.00420 0.00421 1.00596 D29 -1.00475 0.00003 0.00000 0.00439 0.00439 -1.00035 D30 3.12296 -0.00006 0.00000 0.00298 0.00298 3.12594 D31 1.34002 -0.00005 0.00000 0.00133 0.00132 1.34135 D32 -0.72219 -0.00001 0.00000 0.00140 0.00140 -0.72079 D33 -2.77298 0.00014 0.00000 0.00208 0.00208 -2.77091 D34 1.17386 0.00005 0.00000 0.00798 0.00798 1.18184 D35 -3.02328 0.00006 0.00000 0.00841 0.00841 -3.01486 D36 -0.93601 0.00003 0.00000 0.00770 0.00770 -0.92831 D37 -3.01700 0.00003 0.00000 0.00723 0.00723 -3.00977 D38 -0.93095 0.00004 0.00000 0.00766 0.00766 -0.92329 D39 1.15632 0.00001 0.00000 0.00695 0.00695 1.16327 D40 -0.97119 -0.00001 0.00000 0.00702 0.00702 -0.96417 D41 1.11486 0.00000 0.00000 0.00746 0.00746 1.12231 D42 -3.08106 -0.00003 0.00000 0.00674 0.00674 -3.07432 D43 -1.24050 0.00001 0.00000 0.00227 0.00227 -1.23823 D44 0.63348 -0.00002 0.00000 -0.00648 -0.00648 0.62701 D45 0.53990 0.00001 0.00000 0.00468 0.00468 0.54458 D46 -1.23354 0.00000 0.00000 0.00018 0.00018 -1.23336 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.014322 0.001800 NO RMS Displacement 0.004257 0.001200 NO Predicted change in Energy=-2.757996D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107088 -1.646187 1.029645 2 1 0 0.619787 -1.069532 1.795218 3 1 0 -0.908098 -1.850986 1.367501 4 1 0 0.622473 -2.595742 0.900719 5 6 0 0.069234 -0.902458 -0.290244 6 1 0 -0.517753 -1.461053 -1.020832 7 6 0 -0.504869 0.510796 -0.234794 8 1 0 -0.460660 0.941220 -1.238816 9 6 0 -1.918791 0.588919 0.317173 10 1 0 -2.210635 1.639267 0.299895 11 1 0 -1.912032 0.285582 1.365298 12 6 0 -2.925966 -0.242687 -0.468404 13 1 0 -2.742446 -1.312489 -0.364611 14 1 0 -3.935754 -0.049745 -0.110446 15 1 0 -2.897252 0.001080 -1.531439 16 8 0 1.370200 -0.889776 -0.931871 17 8 0 2.320908 -0.382171 -0.103100 18 1 0 2.058922 0.757430 -0.051603 19 8 0 0.284838 1.369425 0.618667 20 8 0 1.422908 1.752747 -0.017672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086966 0.000000 3 H 1.089354 1.768629 0.000000 4 H 1.088071 1.769027 1.764992 0.000000 5 C 1.515478 2.163372 2.145461 2.142819 0.000000 6 H 2.151548 3.062259 2.451235 2.505991 1.091027 7 C 2.574078 2.807711 2.882353 3.494405 1.526419 8 H 3.487539 3.796821 3.845713 4.273276 2.140029 9 C 3.099597 3.373345 2.842152 4.115897 2.558398 10 H 4.086391 4.193432 3.875339 5.130574 3.465030 11 H 2.814469 2.903665 2.360680 3.865433 2.842124 12 C 3.662428 4.287193 3.166854 4.472447 3.072175 13 H 3.189851 4.003562 2.579733 3.817130 2.842394 14 H 4.493663 5.042269 3.820405 5.318081 4.098704 15 H 4.277698 4.958067 3.973756 5.004732 3.340208 16 O 2.452581 2.834157 3.376637 2.613005 1.450641 17 O 2.789597 2.640055 3.840126 2.965169 2.318568 18 H 3.279654 2.969789 4.197726 3.770155 2.602122 19 O 3.048675 2.728548 3.514954 3.989499 2.456432 20 O 3.792231 3.449179 4.509899 4.515916 2.992799 6 7 8 9 10 6 H 0.000000 7 C 2.122784 0.000000 8 H 2.412818 1.093288 0.000000 9 C 2.820558 1.519851 2.161333 0.000000 10 H 3.771227 2.113996 2.432553 1.090277 0.000000 11 H 3.269305 2.142690 3.052498 1.091157 1.748345 12 C 2.754828 2.546374 2.841285 1.524173 2.154932 13 H 2.324211 2.889286 3.324152 2.181419 3.072011 14 H 3.808322 3.478598 3.785698 2.158446 2.448913 15 H 2.839114 2.768501 2.628017 2.172628 2.551252 16 O 1.974497 2.442007 2.607453 3.816295 4.553646 17 O 3.172415 2.966437 3.283038 4.369748 4.978304 18 H 3.535580 2.582133 2.791334 3.998323 4.373821 19 O 3.368043 1.445433 2.046795 2.357131 2.530182 20 O 3.886001 2.303455 2.386964 3.554373 3.649159 11 12 13 14 15 11 H 0.000000 12 C 2.160924 0.000000 13 H 2.497198 1.090380 0.000000 14 H 2.526997 1.088592 1.755877 0.000000 15 H 3.072896 1.091004 1.763779 1.760765 0.000000 16 O 4.175104 4.369275 4.173048 5.434476 4.400483 17 O 4.529886 5.261425 5.154749 6.265491 5.423674 18 H 4.242490 5.101280 5.237908 6.049060 5.227394 19 O 2.560939 3.753650 4.162205 4.512100 4.076889 20 O 3.897050 4.805998 5.183263 5.654453 4.901389 16 17 18 19 20 16 O 0.000000 17 O 1.359548 0.000000 18 H 1.990603 1.170462 0.000000 19 O 2.947230 2.781118 1.992780 0.000000 20 O 2.796689 2.317667 1.181660 1.359068 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076707 -1.632101 1.052528 2 1 0 0.593336 -1.052657 1.813340 3 1 0 -0.943697 -1.816420 1.386437 4 1 0 0.578118 -2.591220 0.940387 5 6 0 0.058928 -0.906610 -0.277893 6 1 0 -0.531924 -1.466357 -1.004473 7 6 0 -0.493521 0.515975 -0.246120 8 1 0 -0.436153 0.931428 -1.255766 9 6 0 -1.909598 0.623693 0.295241 10 1 0 -2.184990 1.678069 0.261274 11 1 0 -1.914319 0.335136 1.347541 12 6 0 -2.924459 -0.203300 -0.485297 13 1 0 -2.758238 -1.274231 -0.365275 14 1 0 -3.933423 0.010236 -0.136834 15 1 0 -2.885099 0.024942 -1.551433 16 8 0 1.364052 -0.923070 -0.910931 17 8 0 2.317149 -0.418524 -0.083035 18 1 0 2.072551 0.725597 -0.049289 19 8 0 0.303884 1.374299 0.600461 20 8 0 1.451852 1.730986 -0.033579 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3493177 1.2740764 0.9909897 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 521.2207544781 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 = 521.2077901026 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.68D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts51.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000476 -0.000190 -0.000424 Ang= 0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.830773337 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002386 0.000006842 -0.000001023 2 1 -0.000001807 0.000002258 -0.000000098 3 1 -0.000009576 0.000002920 -0.000004958 4 1 0.000001460 0.000001333 -0.000000137 5 6 0.000011976 0.000000692 -0.000002363 6 1 -0.000007987 -0.000002160 0.000006463 7 6 0.000003303 0.000002961 0.000002972 8 1 0.000002044 -0.000006360 -0.000002579 9 6 0.000000315 -0.000000592 -0.000003145 10 1 0.000001073 0.000000352 0.000005750 11 1 -0.000000879 -0.000005907 -0.000001512 12 6 0.000004797 0.000003430 -0.000000271 13 1 0.000005769 -0.000004332 0.000006232 14 1 0.000000236 0.000000393 -0.000000655 15 1 0.000001949 -0.000001624 -0.000000023 16 8 -0.000017387 -0.000001653 -0.000010699 17 8 0.000009209 0.000003300 0.000007089 18 1 0.000000134 0.000000304 0.000006915 19 8 -0.000013903 -0.000005654 0.000004410 20 8 0.000011660 0.000003498 -0.000012368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017387 RMS 0.000005634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024357 RMS 0.000006732 Search for a saddle point. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.21138 0.00132 0.00179 0.00220 0.00461 Eigenvalues --- 0.00937 0.01632 0.02235 0.03444 0.03549 Eigenvalues --- 0.03840 0.03920 0.04395 0.04444 0.04547 Eigenvalues --- 0.04586 0.05314 0.05906 0.06455 0.07096 Eigenvalues --- 0.07264 0.07844 0.10942 0.12004 0.12115 Eigenvalues --- 0.12213 0.12790 0.14002 0.14521 0.15373 Eigenvalues --- 0.16009 0.18430 0.19943 0.20182 0.21598 Eigenvalues --- 0.22678 0.23796 0.24023 0.25234 0.26183 Eigenvalues --- 0.28232 0.29865 0.30976 0.32458 0.32684 Eigenvalues --- 0.32839 0.32895 0.33181 0.33322 0.33369 Eigenvalues --- 0.33616 0.33656 0.34258 0.38567 Eigenvectors required to have negative eigenvalues: R19 R18 R20 R17 R10 1 0.64537 -0.63628 -0.26939 0.26923 0.07993 R7 D21 D31 A32 A14 1 -0.07063 0.04964 -0.04439 -0.04325 0.04127 RFO step: Lambda0=5.912090262D-12 Lambda=-6.78578439D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053272 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R2 2.05858 0.00001 0.00000 0.00003 0.00003 2.05861 R3 2.05616 0.00000 0.00000 0.00000 0.00000 2.05615 R4 2.86384 -0.00001 0.00000 -0.00001 -0.00001 2.86383 R5 2.06174 0.00000 0.00000 0.00000 0.00000 2.06175 R6 2.88451 -0.00002 0.00000 -0.00003 -0.00003 2.88448 R7 2.74131 -0.00001 0.00000 -0.00011 -0.00011 2.74121 R8 2.06601 0.00000 0.00000 0.00000 0.00000 2.06602 R9 2.87210 -0.00001 0.00000 -0.00003 -0.00003 2.87207 R10 2.73147 0.00000 0.00000 -0.00005 -0.00005 2.73142 R11 2.06032 0.00000 0.00000 -0.00001 -0.00001 2.06032 R12 2.06199 0.00000 0.00000 0.00000 0.00000 2.06199 R13 2.88027 -0.00001 0.00000 -0.00002 -0.00002 2.88025 R14 2.06052 0.00001 0.00000 0.00002 0.00002 2.06054 R15 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R16 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R17 2.56917 0.00001 0.00000 0.00006 0.00006 2.56924 R18 2.21185 0.00000 0.00000 -0.00002 -0.00002 2.21183 R19 2.23301 0.00000 0.00000 0.00003 0.00003 2.23305 R20 2.56827 0.00001 0.00000 0.00007 0.00007 2.56833 A1 1.89744 0.00001 0.00000 0.00003 0.00003 1.89747 A2 1.89971 0.00000 0.00000 0.00001 0.00001 1.89972 A3 1.94427 0.00000 0.00000 0.00008 0.00008 1.94435 A4 1.89031 0.00001 0.00000 0.00002 0.00002 1.89033 A5 1.91676 -0.00001 0.00000 -0.00017 -0.00017 1.91659 A6 1.91443 0.00000 0.00000 0.00002 0.00002 1.91446 A7 1.92345 0.00000 0.00000 -0.00012 -0.00012 1.92333 A8 2.01765 -0.00002 0.00000 -0.00017 -0.00017 2.01748 A9 1.94670 0.00002 0.00000 0.00018 0.00018 1.94688 A10 1.87130 0.00001 0.00000 -0.00002 -0.00002 1.87128 A11 1.76277 0.00000 0.00000 0.00011 0.00011 1.76288 A12 1.92333 0.00000 0.00000 0.00004 0.00004 1.92337 A13 1.89224 0.00000 0.00000 -0.00001 -0.00001 1.89223 A14 1.99400 -0.00002 0.00000 -0.00022 -0.00022 1.99377 A15 1.94545 0.00001 0.00000 0.00006 0.00006 1.94551 A16 1.92933 0.00001 0.00000 0.00010 0.00010 1.92943 A17 1.86114 0.00000 0.00000 0.00006 0.00006 1.86120 A18 1.83724 0.00001 0.00000 0.00004 0.00004 1.83728 A19 1.86794 0.00001 0.00000 0.00012 0.00012 1.86806 A20 1.90583 0.00001 0.00000 -0.00002 -0.00002 1.90581 A21 1.98179 -0.00002 0.00000 -0.00016 -0.00016 1.98162 A22 1.85948 0.00000 0.00000 0.00001 0.00001 1.85949 A23 1.91833 0.00001 0.00000 0.00018 0.00018 1.91850 A24 1.92570 0.00000 0.00000 -0.00011 -0.00011 1.92559 A25 1.95523 -0.00001 0.00000 -0.00014 -0.00014 1.95509 A26 1.92493 0.00000 0.00000 0.00006 0.00006 1.92499 A27 1.94217 0.00000 0.00000 0.00004 0.00004 1.94221 A28 1.87414 0.00000 0.00000 0.00001 0.00001 1.87416 A29 1.88340 0.00000 0.00000 0.00001 0.00001 1.88341 A30 1.88095 0.00000 0.00000 0.00002 0.00002 1.88097 A31 1.93989 0.00000 0.00000 -0.00006 -0.00006 1.93983 A32 1.80680 0.00000 0.00000 0.00000 0.00000 1.80679 A33 2.79884 0.00000 0.00000 0.00001 0.00001 2.79885 A34 1.92686 0.00000 0.00000 -0.00003 -0.00003 1.92683 A35 1.79937 -0.00001 0.00000 -0.00004 -0.00004 1.79933 D1 -3.06214 0.00001 0.00000 0.00145 0.00145 -3.06069 D2 -0.93732 0.00000 0.00000 0.00121 0.00121 -0.93611 D3 1.27789 0.00000 0.00000 0.00129 0.00129 1.27917 D4 -0.95898 0.00000 0.00000 0.00143 0.00143 -0.95754 D5 1.16584 0.00000 0.00000 0.00119 0.00119 1.16703 D6 -2.90214 0.00000 0.00000 0.00127 0.00127 -2.90087 D7 1.11658 0.00000 0.00000 0.00137 0.00137 1.11795 D8 -3.04178 0.00000 0.00000 0.00113 0.00113 -3.04066 D9 -0.82658 0.00000 0.00000 0.00120 0.00120 -0.82537 D10 3.12479 0.00001 0.00000 0.00027 0.00027 3.12505 D11 -0.99850 0.00001 0.00000 0.00023 0.00023 -0.99827 D12 1.08142 0.00001 0.00000 0.00017 0.00017 1.08159 D13 -1.00589 0.00000 0.00000 -0.00002 -0.00002 -1.00591 D14 1.15401 0.00000 0.00000 -0.00006 -0.00006 1.15395 D15 -3.04925 0.00000 0.00000 -0.00011 -0.00011 -3.04937 D16 0.89787 0.00000 0.00000 0.00012 0.00012 0.89799 D17 3.05777 0.00000 0.00000 0.00008 0.00008 3.05785 D18 -1.14549 0.00000 0.00000 0.00002 0.00002 -1.14547 D19 -0.95993 0.00000 0.00000 0.00024 0.00024 -0.95969 D20 -3.00307 0.00000 0.00000 0.00025 0.00025 -3.00282 D21 1.30563 -0.00001 0.00000 0.00020 0.00020 1.30583 D22 -3.13721 0.00000 0.00000 -0.00034 -0.00034 -3.13756 D23 1.13966 0.00000 0.00000 -0.00041 -0.00041 1.13925 D24 -1.01724 0.00001 0.00000 -0.00014 -0.00014 -1.01738 D25 -0.99738 0.00000 0.00000 -0.00045 -0.00045 -0.99783 D26 -3.00369 -0.00001 0.00000 -0.00051 -0.00051 -3.00420 D27 1.12260 0.00000 0.00000 -0.00024 -0.00024 1.12236 D28 1.00596 0.00000 0.00000 -0.00031 -0.00031 1.00565 D29 -1.00035 0.00000 0.00000 -0.00038 -0.00038 -1.00073 D30 3.12594 0.00001 0.00000 -0.00011 -0.00011 3.12583 D31 1.34135 0.00001 0.00000 -0.00027 -0.00027 1.34108 D32 -0.72079 0.00000 0.00000 -0.00032 -0.00032 -0.72111 D33 -2.77091 -0.00002 0.00000 -0.00048 -0.00048 -2.77138 D34 1.18184 0.00000 0.00000 0.00076 0.00076 1.18260 D35 -3.01486 0.00000 0.00000 0.00073 0.00073 -3.01413 D36 -0.92831 0.00000 0.00000 0.00082 0.00082 -0.92749 D37 -3.00977 0.00000 0.00000 0.00094 0.00094 -3.00883 D38 -0.92329 0.00000 0.00000 0.00090 0.00090 -0.92239 D39 1.16327 0.00000 0.00000 0.00099 0.00099 1.16426 D40 -0.96417 0.00000 0.00000 0.00099 0.00099 -0.96318 D41 1.12231 0.00000 0.00000 0.00096 0.00096 1.12327 D42 -3.07432 0.00000 0.00000 0.00104 0.00104 -3.07327 D43 -1.23823 0.00000 0.00000 0.00008 0.00008 -1.23816 D44 0.62701 0.00000 0.00000 -0.00163 -0.00163 0.62538 D45 0.54458 0.00000 0.00000 0.00171 0.00171 0.54629 D46 -1.23336 0.00000 0.00000 -0.00014 -0.00014 -1.23350 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002582 0.001800 NO RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-3.392606D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106809 -1.645933 1.029557 2 1 0 0.618421 -1.068815 1.795511 3 1 0 -0.908492 -1.851586 1.366591 4 1 0 0.623109 -2.595043 0.901038 5 6 0 0.069153 -0.902309 -0.290390 6 1 0 -0.518051 -1.460878 -1.020827 7 6 0 -0.504843 0.510967 -0.234859 8 1 0 -0.460818 0.941350 -1.238907 9 6 0 -1.918648 0.588850 0.317396 10 1 0 -2.210632 1.639164 0.300631 11 1 0 -1.911679 0.285039 1.365383 12 6 0 -2.925716 -0.242760 -0.468294 13 1 0 -2.742333 -1.312554 -0.364048 14 1 0 -3.935607 -0.049579 -0.110762 15 1 0 -2.896573 0.000640 -1.531401 16 8 0 1.370005 -0.889763 -0.932121 17 8 0 2.320863 -0.382464 -0.103279 18 1 0 2.059021 0.757146 -0.051491 19 8 0 0.284963 1.369584 0.618476 20 8 0 1.423149 1.752585 -0.017920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086967 0.000000 3 H 1.089368 1.768662 0.000000 4 H 1.088069 1.769033 1.765013 0.000000 5 C 1.515472 2.163424 2.145344 2.142829 0.000000 6 H 2.151458 3.062196 2.450482 2.506420 1.091030 7 C 2.573924 2.807104 2.882574 3.494258 1.526402 8 H 3.487429 3.796473 3.845714 4.273211 2.140007 9 C 3.099017 3.371853 2.841998 4.115622 2.558186 10 H 4.085796 4.191819 3.875199 5.130213 3.464940 11 H 2.813490 2.901609 2.360413 3.864666 2.841668 12 C 3.661784 4.285801 3.166120 4.472412 3.071791 13 H 3.189183 4.002220 2.578495 3.817253 2.842214 14 H 4.493307 5.041021 3.820108 5.318367 4.098478 15 H 4.276683 4.956537 3.972602 5.004248 3.339305 16 O 2.452680 2.834945 3.376497 2.612720 1.450584 17 O 2.789570 2.640982 3.840256 2.964207 2.318501 18 H 3.279418 2.969996 4.197925 3.769128 2.602007 19 O 3.048618 2.728075 3.515672 3.989042 2.456443 20 O 3.792082 3.449118 4.510374 4.515132 2.992659 6 7 8 9 10 6 H 0.000000 7 C 2.122756 0.000000 8 H 2.412785 1.093288 0.000000 9 C 2.820266 1.519835 2.161390 0.000000 10 H 3.771119 2.114071 2.432893 1.090273 0.000000 11 H 3.268704 2.142664 3.052551 1.091158 1.748349 12 C 2.754262 2.546218 2.841071 1.524162 2.155047 13 H 2.323960 2.889339 3.324270 2.181320 3.071993 14 H 3.807844 3.478471 3.785342 2.158480 2.448803 15 H 2.837973 2.768001 2.627431 2.172644 2.551788 16 O 1.974537 2.441982 2.607490 3.816128 4.553692 17 O 3.172428 2.966503 3.283273 4.369653 4.978410 18 H 3.535610 2.582175 2.791680 3.998281 4.374001 19 O 3.368036 1.445406 2.046814 2.357137 2.530156 20 O 3.885927 2.303439 2.387100 3.554480 3.649480 11 12 13 14 15 11 H 0.000000 12 C 2.160836 0.000000 13 H 2.496641 1.090393 0.000000 14 H 2.527302 1.088590 1.755894 0.000000 15 H 3.072825 1.091004 1.763798 1.760775 0.000000 16 O 4.174702 4.368864 4.172863 5.434157 4.399505 17 O 4.529563 5.261117 5.154514 6.265324 5.422909 18 H 4.242273 5.101092 5.237781 6.048958 5.226887 19 O 2.561122 3.753556 4.162179 4.512097 4.076537 20 O 3.897217 4.805921 5.183254 5.654440 4.901014 16 17 18 19 20 16 O 0.000000 17 O 1.359582 0.000000 18 H 1.990618 1.170450 0.000000 19 O 2.947257 2.781276 1.992792 0.000000 20 O 2.796533 2.317674 1.181677 1.359102 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076179 -1.631795 1.052610 2 1 0 0.591690 -1.051866 1.813812 3 1 0 -0.944397 -1.816879 1.385611 4 1 0 0.578445 -2.590523 0.940980 5 6 0 0.058792 -0.906482 -0.277907 6 1 0 -0.532245 -1.466190 -1.004370 7 6 0 -0.493443 0.516168 -0.246185 8 1 0 -0.436120 0.931525 -1.255874 9 6 0 -1.909457 0.623789 0.295313 10 1 0 -2.184906 1.678160 0.261773 11 1 0 -1.914107 0.334808 1.347499 12 6 0 -2.924194 -0.203174 -0.485399 13 1 0 -2.758206 -1.274095 -0.364851 14 1 0 -3.933274 0.010694 -0.137484 15 1 0 -2.884279 0.024634 -1.551607 16 8 0 1.363866 -0.923213 -0.910910 17 8 0 2.317059 -0.419005 -0.082864 18 1 0 2.072690 0.725147 -0.048912 19 8 0 0.304040 1.374461 0.600309 20 8 0 1.452215 1.730701 -0.033682 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3494585 1.2741691 0.9910770 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 521.2315256610 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 = 521.2185595953 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.68D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts51.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 0.000027 0.000062 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.830773347 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000127 -0.000003016 0.000001304 2 1 0.000001671 -0.000000108 0.000000079 3 1 0.000005077 0.000000110 0.000003386 4 1 -0.000001296 -0.000000633 0.000000793 5 6 -0.000006805 -0.000000768 0.000000895 6 1 0.000005749 0.000000484 -0.000003619 7 6 -0.000001493 -0.000002468 -0.000000535 8 1 -0.000002887 0.000002770 0.000000557 9 6 -0.000000346 -0.000000459 0.000001894 10 1 -0.000000550 -0.000000066 -0.000006071 11 1 -0.000000235 0.000006634 0.000000990 12 6 -0.000002151 -0.000002819 0.000000493 13 1 -0.000003382 0.000002473 -0.000002866 14 1 -0.000000033 -0.000000815 0.000001096 15 1 -0.000001524 0.000000588 0.000000107 16 8 0.000010938 0.000000591 0.000007427 17 8 -0.000006509 -0.000003296 0.000000082 18 1 -0.000000107 0.000003292 -0.000010054 19 8 0.000006209 0.000001151 -0.000002805 20 8 -0.000002453 -0.000003647 0.000006848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010938 RMS 0.000003550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015126 RMS 0.000003835 Search for a saddle point. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.21138 0.00168 0.00179 0.00231 0.00455 Eigenvalues --- 0.00925 0.01637 0.02236 0.03454 0.03552 Eigenvalues --- 0.03843 0.03935 0.04397 0.04445 0.04549 Eigenvalues --- 0.04587 0.05326 0.05909 0.06455 0.07096 Eigenvalues --- 0.07264 0.07846 0.10944 0.12005 0.12117 Eigenvalues --- 0.12214 0.12793 0.14002 0.14539 0.15373 Eigenvalues --- 0.16010 0.18441 0.19944 0.20185 0.21619 Eigenvalues --- 0.22678 0.23801 0.24030 0.25237 0.26187 Eigenvalues --- 0.28233 0.29867 0.31011 0.32458 0.32684 Eigenvalues --- 0.32840 0.32898 0.33183 0.33323 0.33372 Eigenvalues --- 0.33617 0.33664 0.34260 0.38613 Eigenvectors required to have negative eigenvalues: R19 R18 R20 R17 R10 1 0.64536 -0.63626 -0.26938 0.26925 0.07994 R7 D21 D31 A32 A14 1 -0.07061 0.04956 -0.04432 -0.04324 0.04131 RFO step: Lambda0=2.577678349D-11 Lambda=-2.40317381D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024559 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R2 2.05861 0.00000 0.00000 -0.00001 -0.00001 2.05860 R3 2.05615 0.00000 0.00000 0.00000 0.00000 2.05615 R4 2.86383 0.00001 0.00000 0.00000 0.00000 2.86383 R5 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R6 2.88448 0.00001 0.00000 0.00001 0.00001 2.88449 R7 2.74121 0.00000 0.00000 0.00004 0.00004 2.74124 R8 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R9 2.87207 0.00001 0.00000 0.00002 0.00002 2.87209 R10 2.73142 0.00000 0.00000 0.00002 0.00002 2.73144 R11 2.06032 0.00000 0.00000 0.00000 0.00000 2.06032 R12 2.06199 0.00000 0.00000 0.00000 0.00000 2.06199 R13 2.88025 0.00001 0.00000 0.00000 0.00000 2.88025 R14 2.06054 0.00000 0.00000 -0.00001 -0.00001 2.06053 R15 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R16 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R17 2.56924 -0.00001 0.00000 -0.00002 -0.00002 2.56922 R18 2.21183 0.00000 0.00000 0.00001 0.00001 2.21184 R19 2.23305 0.00000 0.00000 -0.00002 -0.00002 2.23302 R20 2.56833 0.00000 0.00000 -0.00002 -0.00002 2.56831 A1 1.89747 0.00000 0.00000 -0.00001 -0.00001 1.89746 A2 1.89972 0.00000 0.00000 0.00000 0.00000 1.89972 A3 1.94435 0.00000 0.00000 -0.00004 -0.00004 1.94431 A4 1.89033 0.00000 0.00000 0.00000 0.00000 1.89032 A5 1.91659 0.00001 0.00000 0.00006 0.00006 1.91665 A6 1.91446 0.00000 0.00000 -0.00001 -0.00001 1.91444 A7 1.92333 0.00000 0.00000 0.00004 0.00004 1.92337 A8 2.01748 0.00001 0.00000 0.00006 0.00006 2.01754 A9 1.94688 -0.00001 0.00000 -0.00007 -0.00007 1.94681 A10 1.87128 0.00000 0.00000 0.00001 0.00001 1.87129 A11 1.76288 0.00000 0.00000 -0.00004 -0.00004 1.76284 A12 1.92337 0.00000 0.00000 -0.00001 -0.00001 1.92337 A13 1.89223 0.00000 0.00000 0.00000 0.00000 1.89224 A14 1.99377 0.00002 0.00000 0.00009 0.00009 1.99387 A15 1.94551 -0.00001 0.00000 -0.00002 -0.00002 1.94549 A16 1.92943 -0.00001 0.00000 -0.00004 -0.00004 1.92938 A17 1.86120 0.00000 0.00000 -0.00002 -0.00002 1.86118 A18 1.83728 0.00000 0.00000 -0.00003 -0.00003 1.83725 A19 1.86806 0.00000 0.00000 -0.00005 -0.00005 1.86801 A20 1.90581 0.00000 0.00000 0.00001 0.00001 1.90581 A21 1.98162 0.00001 0.00000 0.00007 0.00007 1.98170 A22 1.85949 0.00000 0.00000 -0.00001 -0.00001 1.85949 A23 1.91850 -0.00001 0.00000 -0.00007 -0.00007 1.91843 A24 1.92559 0.00000 0.00000 0.00004 0.00004 1.92564 A25 1.95509 0.00001 0.00000 0.00006 0.00006 1.95515 A26 1.92499 0.00000 0.00000 -0.00003 -0.00003 1.92497 A27 1.94221 0.00000 0.00000 -0.00001 -0.00001 1.94220 A28 1.87416 0.00000 0.00000 -0.00001 -0.00001 1.87415 A29 1.88341 0.00000 0.00000 0.00000 0.00000 1.88341 A30 1.88097 0.00000 0.00000 -0.00001 -0.00001 1.88097 A31 1.93983 0.00000 0.00000 0.00002 0.00002 1.93985 A32 1.80679 0.00000 0.00000 -0.00002 -0.00002 1.80678 A33 2.79885 0.00000 0.00000 -0.00004 -0.00004 2.79881 A34 1.92683 0.00000 0.00000 0.00002 0.00002 1.92686 A35 1.79933 0.00000 0.00000 0.00002 0.00002 1.79936 D1 -3.06069 0.00000 0.00000 -0.00068 -0.00068 -3.06136 D2 -0.93611 0.00000 0.00000 -0.00059 -0.00059 -0.93670 D3 1.27917 0.00000 0.00000 -0.00061 -0.00061 1.27856 D4 -0.95754 0.00000 0.00000 -0.00067 -0.00067 -0.95821 D5 1.16703 0.00000 0.00000 -0.00058 -0.00058 1.16645 D6 -2.90087 0.00000 0.00000 -0.00060 -0.00060 -2.90147 D7 1.11795 0.00000 0.00000 -0.00064 -0.00064 1.11731 D8 -3.04066 0.00000 0.00000 -0.00055 -0.00055 -3.04121 D9 -0.82537 0.00000 0.00000 -0.00058 -0.00058 -0.82595 D10 3.12505 0.00000 0.00000 -0.00003 -0.00003 3.12502 D11 -0.99827 0.00000 0.00000 -0.00002 -0.00002 -0.99829 D12 1.08159 0.00000 0.00000 -0.00001 -0.00001 1.08159 D13 -1.00591 0.00000 0.00000 0.00007 0.00007 -1.00584 D14 1.15395 0.00000 0.00000 0.00008 0.00008 1.15403 D15 -3.04937 0.00000 0.00000 0.00010 0.00010 -3.04927 D16 0.89799 0.00000 0.00000 0.00002 0.00002 0.89801 D17 3.05785 0.00000 0.00000 0.00003 0.00003 3.05788 D18 -1.14547 0.00000 0.00000 0.00005 0.00005 -1.14542 D19 -0.95969 0.00000 0.00000 -0.00013 -0.00013 -0.95982 D20 -3.00282 0.00000 0.00000 -0.00013 -0.00013 -3.00295 D21 1.30583 0.00000 0.00000 -0.00011 -0.00011 1.30572 D22 -3.13756 0.00000 0.00000 0.00023 0.00023 -3.13733 D23 1.13925 0.00000 0.00000 0.00026 0.00026 1.13951 D24 -1.01738 0.00000 0.00000 0.00015 0.00015 -1.01722 D25 -0.99783 0.00000 0.00000 0.00027 0.00027 -0.99755 D26 -3.00420 0.00001 0.00000 0.00030 0.00030 -3.00390 D27 1.12236 0.00000 0.00000 0.00019 0.00019 1.12255 D28 1.00565 0.00000 0.00000 0.00022 0.00022 1.00587 D29 -1.00073 0.00000 0.00000 0.00025 0.00025 -1.00048 D30 3.12583 0.00000 0.00000 0.00014 0.00014 3.12597 D31 1.34108 0.00000 0.00000 0.00010 0.00010 1.34118 D32 -0.72111 0.00000 0.00000 0.00012 0.00012 -0.72100 D33 -2.77138 0.00001 0.00000 0.00019 0.00019 -2.77120 D34 1.18260 0.00000 0.00000 -0.00039 -0.00039 1.18221 D35 -3.01413 0.00000 0.00000 -0.00038 -0.00038 -3.01451 D36 -0.92749 0.00000 0.00000 -0.00042 -0.00042 -0.92790 D37 -3.00883 0.00000 0.00000 -0.00046 -0.00046 -3.00929 D38 -0.92239 0.00000 0.00000 -0.00045 -0.00045 -0.92283 D39 1.16426 0.00000 0.00000 -0.00048 -0.00048 1.16378 D40 -0.96318 0.00000 0.00000 -0.00048 -0.00048 -0.96366 D41 1.12327 0.00000 0.00000 -0.00048 -0.00048 1.12279 D42 -3.07327 0.00000 0.00000 -0.00051 -0.00051 -3.07378 D43 -1.23816 0.00000 0.00000 -0.00011 -0.00011 -1.23827 D44 0.62538 0.00000 0.00000 0.00098 0.00098 0.62636 D45 0.54629 0.00000 0.00000 -0.00097 -0.00097 0.54532 D46 -1.23350 0.00000 0.00000 0.00005 0.00005 -1.23345 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000982 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-1.200298D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5155 -DE/DX = 0.0 ! ! R5 R(5,6) 1.091 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5264 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4506 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0933 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5198 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4454 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0903 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0912 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5242 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0904 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0886 -DE/DX = 0.0 ! ! R16 R(12,15) 1.091 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3596 -DE/DX = 0.0 ! ! R18 R(17,18) 1.1705 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1817 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3591 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.717 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8462 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.4028 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3077 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.8125 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.6902 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.1985 -DE/DX = 0.0 ! ! A8 A(1,5,7) 115.5932 -DE/DX = 0.0 ! ! A9 A(1,5,16) 111.5479 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.2167 -DE/DX = 0.0 ! ! A11 A(6,5,16) 101.0055 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.2011 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.417 -DE/DX = 0.0 ! ! A14 A(5,7,9) 114.2348 -DE/DX = 0.0 ! ! A15 A(5,7,19) 111.4694 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.548 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.6389 -DE/DX = 0.0 ! ! A18 A(9,7,19) 105.2683 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.0319 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.1948 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.5387 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.5412 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.9222 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.3283 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.0184 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.294 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.2805 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.3814 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9116 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.7719 -DE/DX = 0.0 ! ! A31 A(5,16,17) 111.1441 -DE/DX = 0.0 ! ! A32 A(16,17,18) 103.5217 -DE/DX = 0.0 ! ! A33 A(17,18,20) 160.3624 -DE/DX = 0.0 ! ! A34 A(7,19,20) 110.3995 -DE/DX = 0.0 ! ! A35 A(18,20,19) 103.0943 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -175.3644 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -53.6351 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 73.2913 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -54.8632 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 66.8662 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -166.2075 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 64.0539 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -174.2167 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -47.2904 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 179.0524 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -57.1966 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 61.9708 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -57.6344 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 66.1166 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -174.716 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 51.4509 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 175.2019 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -65.6307 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -54.986 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -172.0489 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 74.8188 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -179.7689 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 65.274 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -58.2913 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -57.1712 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) -172.1283 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 64.3064 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 57.6194 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -57.3376 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 179.097 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 76.8382 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -41.3168 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -158.7887 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 67.7581 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -172.6971 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -53.1412 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -172.3935 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -52.8488 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 66.7072 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -55.1862 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 64.3585 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) -176.0855 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -70.9413 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) 35.8315 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) 31.3001 -DE/DX = 0.0 ! ! D46 D(7,19,20,18) -70.6745 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106809 -1.645933 1.029557 2 1 0 0.618421 -1.068815 1.795511 3 1 0 -0.908492 -1.851586 1.366591 4 1 0 0.623109 -2.595043 0.901038 5 6 0 0.069153 -0.902309 -0.290390 6 1 0 -0.518051 -1.460878 -1.020827 7 6 0 -0.504843 0.510967 -0.234859 8 1 0 -0.460818 0.941350 -1.238907 9 6 0 -1.918648 0.588850 0.317396 10 1 0 -2.210632 1.639164 0.300631 11 1 0 -1.911679 0.285039 1.365383 12 6 0 -2.925716 -0.242760 -0.468294 13 1 0 -2.742333 -1.312554 -0.364048 14 1 0 -3.935607 -0.049579 -0.110762 15 1 0 -2.896573 0.000640 -1.531401 16 8 0 1.370005 -0.889763 -0.932121 17 8 0 2.320863 -0.382464 -0.103279 18 1 0 2.059021 0.757146 -0.051491 19 8 0 0.284963 1.369584 0.618476 20 8 0 1.423149 1.752585 -0.017920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086967 0.000000 3 H 1.089368 1.768662 0.000000 4 H 1.088069 1.769033 1.765013 0.000000 5 C 1.515472 2.163424 2.145344 2.142829 0.000000 6 H 2.151458 3.062196 2.450482 2.506420 1.091030 7 C 2.573924 2.807104 2.882574 3.494258 1.526402 8 H 3.487429 3.796473 3.845714 4.273211 2.140007 9 C 3.099017 3.371853 2.841998 4.115622 2.558186 10 H 4.085796 4.191819 3.875199 5.130213 3.464940 11 H 2.813490 2.901609 2.360413 3.864666 2.841668 12 C 3.661784 4.285801 3.166120 4.472412 3.071791 13 H 3.189183 4.002220 2.578495 3.817253 2.842214 14 H 4.493307 5.041021 3.820108 5.318367 4.098478 15 H 4.276683 4.956537 3.972602 5.004248 3.339305 16 O 2.452680 2.834945 3.376497 2.612720 1.450584 17 O 2.789570 2.640982 3.840256 2.964207 2.318501 18 H 3.279418 2.969996 4.197925 3.769128 2.602007 19 O 3.048618 2.728075 3.515672 3.989042 2.456443 20 O 3.792082 3.449118 4.510374 4.515132 2.992659 6 7 8 9 10 6 H 0.000000 7 C 2.122756 0.000000 8 H 2.412785 1.093288 0.000000 9 C 2.820266 1.519835 2.161390 0.000000 10 H 3.771119 2.114071 2.432893 1.090273 0.000000 11 H 3.268704 2.142664 3.052551 1.091158 1.748349 12 C 2.754262 2.546218 2.841071 1.524162 2.155047 13 H 2.323960 2.889339 3.324270 2.181320 3.071993 14 H 3.807844 3.478471 3.785342 2.158480 2.448803 15 H 2.837973 2.768001 2.627431 2.172644 2.551788 16 O 1.974537 2.441982 2.607490 3.816128 4.553692 17 O 3.172428 2.966503 3.283273 4.369653 4.978410 18 H 3.535610 2.582175 2.791680 3.998281 4.374001 19 O 3.368036 1.445406 2.046814 2.357137 2.530156 20 O 3.885927 2.303439 2.387100 3.554480 3.649480 11 12 13 14 15 11 H 0.000000 12 C 2.160836 0.000000 13 H 2.496641 1.090393 0.000000 14 H 2.527302 1.088590 1.755894 0.000000 15 H 3.072825 1.091004 1.763798 1.760775 0.000000 16 O 4.174702 4.368864 4.172863 5.434157 4.399505 17 O 4.529563 5.261117 5.154514 6.265324 5.422909 18 H 4.242273 5.101092 5.237781 6.048958 5.226887 19 O 2.561122 3.753556 4.162179 4.512097 4.076537 20 O 3.897217 4.805921 5.183254 5.654440 4.901014 16 17 18 19 20 16 O 0.000000 17 O 1.359582 0.000000 18 H 1.990618 1.170450 0.000000 19 O 2.947257 2.781276 1.992792 0.000000 20 O 2.796533 2.317674 1.181677 1.359102 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076179 -1.631795 1.052610 2 1 0 0.591690 -1.051866 1.813812 3 1 0 -0.944397 -1.816879 1.385611 4 1 0 0.578445 -2.590523 0.940980 5 6 0 0.058792 -0.906482 -0.277907 6 1 0 -0.532245 -1.466190 -1.004370 7 6 0 -0.493443 0.516168 -0.246185 8 1 0 -0.436120 0.931525 -1.255874 9 6 0 -1.909457 0.623789 0.295313 10 1 0 -2.184906 1.678160 0.261773 11 1 0 -1.914107 0.334808 1.347499 12 6 0 -2.924194 -0.203174 -0.485399 13 1 0 -2.758206 -1.274095 -0.364851 14 1 0 -3.933274 0.010694 -0.137484 15 1 0 -2.884279 0.024634 -1.551607 16 8 0 1.363866 -0.923213 -0.910910 17 8 0 2.317059 -0.419005 -0.082864 18 1 0 2.072690 0.725147 -0.048912 19 8 0 0.304040 1.374461 0.600309 20 8 0 1.452215 1.730701 -0.033682 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3494585 1.2741691 0.9910770 ********************************************************************** 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 -- -19.35002 -19.34957 -19.32876 -19.32798 -10.36459 Alpha occ. eigenvalues -- -10.36193 -10.30719 -10.29747 -10.29197 -1.29256 Alpha occ. eigenvalues -- -1.26538 -1.03743 -0.98165 -0.90983 -0.86331 Alpha occ. eigenvalues -- -0.80228 -0.74399 -0.68373 -0.67210 -0.62443 Alpha occ. eigenvalues -- -0.60558 -0.60189 -0.56514 -0.55041 -0.54472 Alpha occ. eigenvalues -- -0.53071 -0.50724 -0.48737 -0.48283 -0.47377 Alpha occ. eigenvalues -- -0.46951 -0.44676 -0.43965 -0.38883 -0.38517 Alpha occ. eigenvalues -- -0.37517 -0.36463 Alpha virt. eigenvalues -- 0.02532 0.03489 0.03590 0.04332 0.05498 Alpha virt. eigenvalues -- 0.05529 0.05927 0.06071 0.06529 0.07992 Alpha virt. eigenvalues -- 0.08404 0.09909 0.10526 0.10978 0.11110 Alpha virt. eigenvalues -- 0.11306 0.11805 0.12163 0.12410 0.13100 Alpha virt. eigenvalues -- 0.13310 0.13861 0.14163 0.14662 0.15297 Alpha virt. eigenvalues -- 0.15605 0.16019 0.16395 0.16936 0.17114 Alpha virt. eigenvalues -- 0.17770 0.18544 0.19767 0.20149 0.20492 Alpha virt. eigenvalues -- 0.21193 0.21611 0.21908 0.22211 0.23058 Alpha virt. eigenvalues -- 0.23896 0.24234 0.24625 0.24929 0.25519 Alpha virt. eigenvalues -- 0.25731 0.26022 0.26875 0.27822 0.28135 Alpha virt. eigenvalues -- 0.28918 0.29238 0.29634 0.30031 0.30674 Alpha virt. eigenvalues -- 0.31120 0.31577 0.31870 0.32930 0.33237 Alpha virt. eigenvalues -- 0.33359 0.33784 0.34022 0.34964 0.35186 Alpha virt. eigenvalues -- 0.36020 0.36709 0.37111 0.38011 0.38071 Alpha virt. eigenvalues -- 0.38331 0.38672 0.39291 0.39811 0.40246 Alpha virt. eigenvalues -- 0.40354 0.40686 0.40819 0.41973 0.42539 Alpha virt. eigenvalues -- 0.42747 0.43401 0.43863 0.45047 0.45990 Alpha virt. eigenvalues -- 0.46135 0.46782 0.47114 0.47468 0.48258 Alpha virt. eigenvalues -- 0.48622 0.49060 0.49198 0.49965 0.50482 Alpha virt. eigenvalues -- 0.51415 0.51842 0.52060 0.53238 0.53720 Alpha virt. eigenvalues -- 0.54020 0.54171 0.54705 0.54980 0.55725 Alpha virt. eigenvalues -- 0.56375 0.57187 0.57960 0.58116 0.58582 Alpha virt. eigenvalues -- 0.59427 0.59702 0.60333 0.60690 0.61510 Alpha virt. eigenvalues -- 0.61858 0.62250 0.63462 0.63775 0.64801 Alpha virt. eigenvalues -- 0.65767 0.66797 0.67685 0.67849 0.68777 Alpha virt. eigenvalues -- 0.69291 0.70730 0.72310 0.72826 0.72943 Alpha virt. eigenvalues -- 0.73870 0.75003 0.75453 0.75902 0.76879 Alpha virt. eigenvalues -- 0.77516 0.77983 0.78346 0.79798 0.80333 Alpha virt. eigenvalues -- 0.81281 0.82016 0.82359 0.82953 0.83078 Alpha virt. eigenvalues -- 0.83831 0.85222 0.85570 0.86180 0.86533 Alpha virt. eigenvalues -- 0.87163 0.87694 0.88341 0.89110 0.90004 Alpha virt. eigenvalues -- 0.90149 0.90750 0.90851 0.92011 0.92784 Alpha virt. eigenvalues -- 0.93387 0.94603 0.94903 0.95809 0.96333 Alpha virt. eigenvalues -- 0.96834 0.97742 0.97958 0.98226 0.99191 Alpha virt. eigenvalues -- 0.99985 1.00857 1.01522 1.02090 1.03271 Alpha virt. eigenvalues -- 1.03629 1.03983 1.04550 1.05038 1.05554 Alpha virt. eigenvalues -- 1.06231 1.07040 1.08246 1.08858 1.09066 Alpha virt. eigenvalues -- 1.09576 1.10491 1.11432 1.11531 1.12975 Alpha virt. eigenvalues -- 1.13488 1.13615 1.14750 1.15546 1.16099 Alpha virt. eigenvalues -- 1.16323 1.17242 1.17931 1.19998 1.20509 Alpha virt. eigenvalues -- 1.21262 1.22114 1.22276 1.22968 1.23536 Alpha virt. eigenvalues -- 1.24931 1.25518 1.25787 1.26339 1.27201 Alpha virt. eigenvalues -- 1.28316 1.29165 1.29639 1.30869 1.31075 Alpha virt. eigenvalues -- 1.32014 1.32412 1.34485 1.35023 1.36260 Alpha virt. eigenvalues -- 1.36368 1.38113 1.38971 1.39232 1.39562 Alpha virt. eigenvalues -- 1.40677 1.41944 1.42828 1.43515 1.45036 Alpha virt. eigenvalues -- 1.45361 1.45550 1.46563 1.46938 1.48233 Alpha virt. eigenvalues -- 1.48748 1.49990 1.50730 1.51324 1.52215 Alpha virt. eigenvalues -- 1.52308 1.53347 1.54775 1.54900 1.55959 Alpha virt. eigenvalues -- 1.56373 1.57291 1.58387 1.59279 1.60189 Alpha virt. eigenvalues -- 1.60241 1.60629 1.61480 1.62597 1.63586 Alpha virt. eigenvalues -- 1.63764 1.65135 1.65602 1.66807 1.66996 Alpha virt. eigenvalues -- 1.67626 1.68403 1.68733 1.69320 1.70802 Alpha virt. eigenvalues -- 1.71370 1.71894 1.72460 1.73492 1.74819 Alpha virt. eigenvalues -- 1.75337 1.76095 1.76666 1.76724 1.78480 Alpha virt. eigenvalues -- 1.79379 1.80228 1.81375 1.81698 1.82258 Alpha virt. eigenvalues -- 1.82628 1.83413 1.84768 1.85461 1.86446 Alpha virt. eigenvalues -- 1.87282 1.88099 1.88282 1.89390 1.90567 Alpha virt. eigenvalues -- 1.91261 1.92396 1.93811 1.94417 1.95110 Alpha virt. eigenvalues -- 1.95734 1.98122 2.00083 2.00157 2.01344 Alpha virt. eigenvalues -- 2.02010 2.04409 2.05116 2.05233 2.06194 Alpha virt. eigenvalues -- 2.08736 2.09777 2.11193 2.11569 2.12457 Alpha virt. eigenvalues -- 2.13911 2.14374 2.14990 2.15549 2.17388 Alpha virt. eigenvalues -- 2.18206 2.18443 2.20302 2.20835 2.22134 Alpha virt. eigenvalues -- 2.23396 2.23603 2.25382 2.25823 2.27494 Alpha virt. eigenvalues -- 2.28984 2.30013 2.30878 2.31566 2.32955 Alpha virt. eigenvalues -- 2.34555 2.35819 2.36444 2.38727 2.38833 Alpha virt. eigenvalues -- 2.39837 2.41790 2.42437 2.43827 2.45851 Alpha virt. eigenvalues -- 2.46592 2.47621 2.51207 2.54041 2.55086 Alpha virt. eigenvalues -- 2.56065 2.58294 2.59336 2.62455 2.63728 Alpha virt. eigenvalues -- 2.65454 2.65801 2.67228 2.69117 2.69482 Alpha virt. eigenvalues -- 2.71811 2.74201 2.76351 2.76427 2.78621 Alpha virt. eigenvalues -- 2.79443 2.83818 2.85421 2.87002 2.88335 Alpha virt. eigenvalues -- 2.88868 2.90480 2.93074 2.95862 2.96545 Alpha virt. eigenvalues -- 2.97129 3.00280 3.01256 3.04652 3.05395 Alpha virt. eigenvalues -- 3.08936 3.09869 3.11018 3.13365 3.13853 Alpha virt. eigenvalues -- 3.17067 3.17317 3.19862 3.21920 3.23520 Alpha virt. eigenvalues -- 3.24152 3.25996 3.28015 3.28930 3.30435 Alpha virt. eigenvalues -- 3.32441 3.33319 3.34540 3.37219 3.37781 Alpha virt. eigenvalues -- 3.38267 3.38577 3.40564 3.42046 3.42779 Alpha virt. eigenvalues -- 3.43579 3.46110 3.46914 3.48409 3.48650 Alpha virt. eigenvalues -- 3.50161 3.51489 3.53626 3.54482 3.55216 Alpha virt. eigenvalues -- 3.57104 3.59235 3.59766 3.61428 3.62906 Alpha virt. eigenvalues -- 3.63488 3.65747 3.66532 3.68319 3.69154 Alpha virt. eigenvalues -- 3.70123 3.71018 3.72355 3.73232 3.74373 Alpha virt. eigenvalues -- 3.76591 3.77169 3.77462 3.79163 3.80499 Alpha virt. eigenvalues -- 3.82839 3.83348 3.85736 3.86305 3.86950 Alpha virt. eigenvalues -- 3.89775 3.90105 3.91492 3.91746 3.94133 Alpha virt. eigenvalues -- 3.96410 3.97692 3.99527 4.00014 4.00622 Alpha virt. eigenvalues -- 4.02468 4.03023 4.03744 4.05073 4.06462 Alpha virt. eigenvalues -- 4.07622 4.09859 4.11352 4.11807 4.11900 Alpha virt. eigenvalues -- 4.14986 4.15796 4.16652 4.17199 4.19176 Alpha virt. eigenvalues -- 4.19996 4.22335 4.22501 4.24724 4.27800 Alpha virt. eigenvalues -- 4.29681 4.30719 4.31505 4.33397 4.35090 Alpha virt. eigenvalues -- 4.35895 4.36659 4.38450 4.41300 4.42305 Alpha virt. eigenvalues -- 4.43481 4.43750 4.46094 4.49482 4.50102 Alpha virt. eigenvalues -- 4.50869 4.54063 4.56305 4.56888 4.59106 Alpha virt. eigenvalues -- 4.61359 4.62192 4.63079 4.64242 4.64641 Alpha virt. eigenvalues -- 4.65517 4.66886 4.68844 4.70691 4.72887 Alpha virt. eigenvalues -- 4.74116 4.75463 4.76587 4.78896 4.82356 Alpha virt. eigenvalues -- 4.84230 4.84592 4.88116 4.90148 4.91444 Alpha virt. eigenvalues -- 4.92611 4.94493 4.96486 4.97528 4.97848 Alpha virt. eigenvalues -- 5.00263 5.01412 5.02522 5.03882 5.04263 Alpha virt. eigenvalues -- 5.06022 5.08108 5.09409 5.09898 5.12953 Alpha virt. eigenvalues -- 5.14503 5.15470 5.18333 5.19542 5.21053 Alpha virt. eigenvalues -- 5.22121 5.22972 5.23974 5.26613 5.29732 Alpha virt. eigenvalues -- 5.30872 5.32835 5.33548 5.36696 5.37910 Alpha virt. eigenvalues -- 5.41275 5.43231 5.46606 5.47271 5.49882 Alpha virt. eigenvalues -- 5.51420 5.54337 5.55212 5.61228 5.62549 Alpha virt. eigenvalues -- 5.64971 5.66782 5.67910 5.71799 5.73884 Alpha virt. eigenvalues -- 5.76845 5.78384 5.85641 5.86648 5.89816 Alpha virt. eigenvalues -- 5.92809 5.94930 5.97634 5.99207 5.99405 Alpha virt. eigenvalues -- 6.00702 6.03881 6.05248 6.09342 6.17696 Alpha virt. eigenvalues -- 6.21541 6.25463 6.25842 6.30192 6.31682 Alpha virt. eigenvalues -- 6.37359 6.40267 6.42705 6.44888 6.45789 Alpha virt. eigenvalues -- 6.49540 6.51370 6.56236 6.58145 6.61056 Alpha virt. eigenvalues -- 6.61890 6.63190 6.64792 6.66847 6.68933 Alpha virt. eigenvalues -- 6.71583 6.74355 6.75514 6.77714 6.86391 Alpha virt. eigenvalues -- 6.89837 6.94256 6.96824 6.98273 7.00349 Alpha virt. eigenvalues -- 7.03303 7.05175 7.06780 7.08529 7.10704 Alpha virt. eigenvalues -- 7.12260 7.12896 7.14751 7.17850 7.19899 Alpha virt. eigenvalues -- 7.29936 7.36056 7.40174 7.41947 7.47162 Alpha virt. eigenvalues -- 7.48555 7.52188 7.61199 7.80481 7.83487 Alpha virt. eigenvalues -- 7.94814 7.98095 8.08743 8.41135 8.43457 Alpha virt. eigenvalues -- 8.61370 14.09813 14.81320 15.36239 15.55514 Alpha virt. eigenvalues -- 17.27435 17.59551 17.70756 18.45895 19.27012 Beta occ. eigenvalues -- -19.34606 -19.34550 -19.31877 -19.31824 -10.36462 Beta occ. eigenvalues -- -10.36195 -10.30722 -10.29747 -10.29190 -1.27689 Beta occ. eigenvalues -- -1.24966 -1.02155 -0.96094 -0.90468 -0.86039 Beta occ. eigenvalues -- -0.79944 -0.74132 -0.67970 -0.65332 -0.61831 Beta occ. eigenvalues -- -0.60071 -0.58305 -0.56083 -0.54194 -0.52247 Beta occ. eigenvalues -- -0.51498 -0.49931 -0.47691 -0.47426 -0.47136 Beta occ. eigenvalues -- -0.46509 -0.44118 -0.43754 -0.37711 -0.37221 Beta occ. eigenvalues -- -0.33325 Beta virt. eigenvalues -- -0.10066 0.02535 0.03501 0.03582 0.04338 Beta virt. eigenvalues -- 0.05508 0.05546 0.05940 0.06065 0.06520 Beta virt. eigenvalues -- 0.07985 0.08407 0.09984 0.10604 0.11003 Beta virt. eigenvalues -- 0.11209 0.11355 0.11836 0.12299 0.12435 Beta virt. eigenvalues -- 0.13109 0.13604 0.14164 0.14292 0.14697 Beta virt. eigenvalues -- 0.15310 0.15691 0.16059 0.16437 0.17030 Beta virt. eigenvalues -- 0.17433 0.17829 0.18645 0.19821 0.20202 Beta virt. eigenvalues -- 0.20590 0.21304 0.21689 0.22094 0.22286 Beta virt. eigenvalues -- 0.23113 0.24000 0.24282 0.24677 0.24990 Beta virt. eigenvalues -- 0.25554 0.25759 0.26065 0.26925 0.27902 Beta virt. eigenvalues -- 0.28199 0.28991 0.29305 0.29680 0.30106 Beta virt. eigenvalues -- 0.30705 0.31148 0.31620 0.31903 0.32951 Beta virt. eigenvalues -- 0.33258 0.33420 0.33835 0.34144 0.35011 Beta virt. eigenvalues -- 0.35208 0.36142 0.36770 0.37151 0.38040 Beta virt. eigenvalues -- 0.38104 0.38505 0.38708 0.39374 0.39868 Beta virt. eigenvalues -- 0.40358 0.40536 0.40855 0.40939 0.42115 Beta virt. eigenvalues -- 0.42676 0.42900 0.43430 0.43914 0.45061 Beta virt. eigenvalues -- 0.46022 0.46320 0.46805 0.47164 0.47543 Beta virt. eigenvalues -- 0.48340 0.48855 0.49144 0.49249 0.50058 Beta virt. eigenvalues -- 0.50574 0.51482 0.51939 0.52410 0.53275 Beta virt. eigenvalues -- 0.53739 0.54040 0.54193 0.54753 0.54999 Beta virt. eigenvalues -- 0.55764 0.56415 0.57201 0.58031 0.58156 Beta virt. eigenvalues -- 0.58636 0.59452 0.59736 0.60388 0.60730 Beta virt. eigenvalues -- 0.61571 0.61887 0.62365 0.63506 0.63866 Beta virt. eigenvalues -- 0.64883 0.65795 0.66829 0.67762 0.67894 Beta virt. eigenvalues -- 0.68833 0.69379 0.70787 0.72399 0.72898 Beta virt. eigenvalues -- 0.72982 0.73913 0.75033 0.75479 0.75977 Beta virt. eigenvalues -- 0.76918 0.77564 0.78020 0.78425 0.79841 Beta virt. eigenvalues -- 0.80402 0.81313 0.82098 0.82423 0.82988 Beta virt. eigenvalues -- 0.83093 0.83877 0.85245 0.85637 0.86209 Beta virt. eigenvalues -- 0.86566 0.87228 0.87764 0.88405 0.89224 Beta virt. eigenvalues -- 0.90041 0.90215 0.90808 0.90895 0.92061 Beta virt. eigenvalues -- 0.92824 0.93462 0.94660 0.95006 0.95974 Beta virt. eigenvalues -- 0.96406 0.97075 0.97785 0.98058 0.98328 Beta virt. eigenvalues -- 0.99355 1.00059 1.00940 1.01565 1.02203 Beta virt. eigenvalues -- 1.03327 1.03709 1.04029 1.04699 1.05058 Beta virt. eigenvalues -- 1.05657 1.06327 1.07109 1.08430 1.08921 Beta virt. eigenvalues -- 1.09117 1.09633 1.10531 1.11462 1.11595 Beta virt. eigenvalues -- 1.13025 1.13516 1.13668 1.14855 1.15602 Beta virt. eigenvalues -- 1.16119 1.16371 1.17281 1.17965 1.20019 Beta virt. eigenvalues -- 1.20539 1.21317 1.22146 1.22314 1.23043 Beta virt. eigenvalues -- 1.23562 1.25059 1.25571 1.25939 1.26391 Beta virt. eigenvalues -- 1.27243 1.28413 1.29196 1.29686 1.30931 Beta virt. eigenvalues -- 1.31185 1.32103 1.32554 1.34596 1.35113 Beta virt. eigenvalues -- 1.36301 1.36409 1.38203 1.39063 1.39328 Beta virt. eigenvalues -- 1.39600 1.40742 1.42018 1.42867 1.43560 Beta virt. eigenvalues -- 1.45080 1.45392 1.45704 1.46785 1.47208 Beta virt. eigenvalues -- 1.48347 1.48866 1.50010 1.50771 1.51354 Beta virt. eigenvalues -- 1.52264 1.52394 1.53409 1.54819 1.54961 Beta virt. eigenvalues -- 1.56007 1.56427 1.57373 1.58442 1.59319 Beta virt. eigenvalues -- 1.60255 1.60272 1.60675 1.61531 1.62698 Beta virt. eigenvalues -- 1.63635 1.63823 1.65202 1.65680 1.66885 Beta virt. eigenvalues -- 1.67045 1.67729 1.68434 1.68833 1.69416 Beta virt. eigenvalues -- 1.70909 1.71428 1.71959 1.72511 1.73570 Beta virt. eigenvalues -- 1.74950 1.75524 1.76256 1.76747 1.76867 Beta virt. eigenvalues -- 1.78673 1.79449 1.80329 1.81504 1.81747 Beta virt. eigenvalues -- 1.82325 1.82696 1.83637 1.84952 1.85538 Beta virt. eigenvalues -- 1.86560 1.87562 1.88155 1.88337 1.89497 Beta virt. eigenvalues -- 1.90643 1.91349 1.92579 1.93918 1.94602 Beta virt. eigenvalues -- 1.95206 1.95832 1.98291 2.00194 2.00269 Beta virt. eigenvalues -- 2.01575 2.02090 2.04584 2.05283 2.05371 Beta virt. eigenvalues -- 2.06320 2.08892 2.09863 2.11306 2.11716 Beta virt. eigenvalues -- 2.12588 2.14065 2.14506 2.15183 2.15688 Beta virt. eigenvalues -- 2.17645 2.18336 2.18652 2.20607 2.21011 Beta virt. eigenvalues -- 2.22332 2.23608 2.23845 2.25625 2.25928 Beta virt. eigenvalues -- 2.27729 2.29141 2.30203 2.31061 2.31733 Beta virt. eigenvalues -- 2.33339 2.34720 2.36077 2.36697 2.38982 Beta virt. eigenvalues -- 2.39218 2.40232 2.42148 2.43057 2.44107 Beta virt. eigenvalues -- 2.46095 2.46783 2.47823 2.51530 2.54285 Beta virt. eigenvalues -- 2.55425 2.56434 2.58672 2.59511 2.63010 Beta virt. eigenvalues -- 2.64006 2.65804 2.66112 2.67563 2.69562 Beta virt. eigenvalues -- 2.69842 2.72091 2.74465 2.76616 2.76937 Beta virt. eigenvalues -- 2.78891 2.79861 2.84217 2.85802 2.87354 Beta virt. eigenvalues -- 2.88692 2.89141 2.91012 2.93377 2.96153 Beta virt. eigenvalues -- 2.96847 2.97496 3.00583 3.01604 3.04912 Beta virt. eigenvalues -- 3.05665 3.09183 3.10183 3.11369 3.13703 Beta virt. eigenvalues -- 3.14434 3.17452 3.17529 3.20193 3.22168 Beta virt. eigenvalues -- 3.23711 3.24505 3.26356 3.28187 3.29194 Beta virt. eigenvalues -- 3.30646 3.32533 3.33437 3.34916 3.37378 Beta virt. eigenvalues -- 3.37945 3.38394 3.38846 3.40683 3.42305 Beta virt. eigenvalues -- 3.43109 3.43716 3.46179 3.47024 3.48449 Beta virt. eigenvalues -- 3.48716 3.50233 3.51645 3.53704 3.54580 Beta virt. eigenvalues -- 3.55283 3.57164 3.59302 3.59817 3.61503 Beta virt. eigenvalues -- 3.62986 3.63560 3.65790 3.66590 3.68372 Beta virt. eigenvalues -- 3.69192 3.70188 3.71070 3.72417 3.73276 Beta virt. eigenvalues -- 3.74395 3.76617 3.77221 3.77517 3.79221 Beta virt. eigenvalues -- 3.80551 3.82898 3.83409 3.85759 3.86349 Beta virt. eigenvalues -- 3.87006 3.89843 3.90187 3.91534 3.91787 Beta virt. eigenvalues -- 3.94189 3.96443 3.97721 3.99554 4.00069 Beta virt. eigenvalues -- 4.00592 4.02495 4.03077 4.03799 4.05070 Beta virt. eigenvalues -- 4.06499 4.07657 4.09841 4.11377 4.11877 Beta virt. eigenvalues -- 4.11927 4.15029 4.15799 4.16731 4.17258 Beta virt. eigenvalues -- 4.19097 4.20081 4.22403 4.22564 4.24754 Beta virt. eigenvalues -- 4.27839 4.29777 4.30710 4.31494 4.33439 Beta virt. eigenvalues -- 4.35122 4.36008 4.36731 4.38666 4.41815 Beta virt. eigenvalues -- 4.42513 4.43601 4.44245 4.46747 4.49594 Beta virt. eigenvalues -- 4.50276 4.51133 4.54220 4.56411 4.57040 Beta virt. eigenvalues -- 4.59179 4.61393 4.62242 4.63194 4.64341 Beta virt. eigenvalues -- 4.64903 4.65961 4.67370 4.68901 4.70947 Beta virt. eigenvalues -- 4.72930 4.74128 4.75590 4.76611 4.79012 Beta virt. eigenvalues -- 4.82449 4.84345 4.84697 4.88253 4.90297 Beta virt. eigenvalues -- 4.91494 4.92839 4.94627 4.96738 4.97586 Beta virt. eigenvalues -- 4.98034 5.00364 5.01485 5.02638 5.03935 Beta virt. eigenvalues -- 5.04345 5.06232 5.08250 5.09529 5.10021 Beta virt. eigenvalues -- 5.13088 5.14610 5.15654 5.18427 5.19651 Beta virt. eigenvalues -- 5.21168 5.22319 5.23027 5.24072 5.26683 Beta virt. eigenvalues -- 5.29783 5.30931 5.32883 5.33611 5.36781 Beta virt. eigenvalues -- 5.37972 5.41298 5.43306 5.46639 5.47346 Beta virt. eigenvalues -- 5.49937 5.51507 5.54425 5.55249 5.61317 Beta virt. eigenvalues -- 5.62624 5.65101 5.66840 5.68204 5.72083 Beta virt. eigenvalues -- 5.74418 5.77603 5.79487 5.85845 5.87096 Beta virt. eigenvalues -- 5.90009 5.92987 5.95060 5.97693 5.99470 Beta virt. eigenvalues -- 5.99586 6.00791 6.04111 6.05490 6.09848 Beta virt. eigenvalues -- 6.18476 6.22702 6.26169 6.26737 6.30845 Beta virt. eigenvalues -- 6.32189 6.38006 6.41509 6.44139 6.45150 Beta virt. eigenvalues -- 6.46389 6.51179 6.51415 6.57137 6.58512 Beta virt. eigenvalues -- 6.61444 6.63087 6.63697 6.65786 6.67723 Beta virt. eigenvalues -- 6.69692 6.72068 6.74977 6.76344 6.78949 Beta virt. eigenvalues -- 6.88418 6.91478 6.96774 6.97944 6.99499 Beta virt. eigenvalues -- 7.01897 7.05065 7.07548 7.08355 7.10345 Beta virt. eigenvalues -- 7.11546 7.13450 7.13801 7.15803 7.19251 Beta virt. eigenvalues -- 7.21599 7.32071 7.37709 7.41556 7.43341 Beta virt. eigenvalues -- 7.48783 7.50347 7.54253 7.63208 7.81207 Beta virt. eigenvalues -- 7.84153 7.96108 7.99330 8.10999 8.41777 Beta virt. eigenvalues -- 8.44004 8.63499 14.11177 14.82500 15.36884 Beta virt. eigenvalues -- 15.56161 17.27449 17.59568 17.70762 18.45900 Beta virt. eigenvalues -- 19.27025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.155930 0.354260 0.334951 0.484735 -0.247834 -0.093348 2 H 0.354260 0.377705 -0.006784 -0.013847 0.000967 0.006301 3 H 0.334951 -0.006784 0.373169 -0.005617 0.023801 -0.005797 4 H 0.484735 -0.013847 -0.005617 0.428924 -0.028318 -0.038640 5 C -0.247834 0.000967 0.023801 -0.028318 6.316500 0.100305 6 H -0.093348 0.006301 -0.005797 -0.038640 0.100305 0.777286 7 C -0.026401 -0.064381 -0.001025 -0.008661 -0.247153 -0.084653 8 H 0.014762 -0.002701 0.006137 0.000127 -0.073244 -0.074919 9 C -0.014536 0.018307 -0.027298 0.006390 0.147587 0.041245 10 H 0.013657 0.000101 -0.001121 0.000508 -0.003817 0.006069 11 H -0.007484 0.002372 -0.013804 -0.000219 -0.048974 -0.000087 12 C -0.005109 -0.003385 0.012280 -0.003238 -0.003688 0.004375 13 H -0.006765 -0.000213 0.004923 -0.003000 0.016828 -0.003509 14 H -0.000845 -0.000555 -0.000594 -0.000061 0.002926 0.001103 15 H -0.000417 0.000394 0.001044 -0.000141 -0.000508 -0.005574 16 O 0.021265 0.006111 -0.007747 -0.014989 -0.402675 0.038037 17 O -0.019974 -0.002416 0.003283 0.001276 -0.131959 -0.012029 18 H 0.014742 0.000739 -0.001305 0.000749 -0.002291 0.011121 19 O -0.004423 0.004757 0.000474 0.003503 0.031920 0.002232 20 O 0.011186 0.006205 0.000609 0.001140 0.004561 -0.006647 7 8 9 10 11 12 1 C -0.026401 0.014762 -0.014536 0.013657 -0.007484 -0.005109 2 H -0.064381 -0.002701 0.018307 0.000101 0.002372 -0.003385 3 H -0.001025 0.006137 -0.027298 -0.001121 -0.013804 0.012280 4 H -0.008661 0.000127 0.006390 0.000508 -0.000219 -0.003238 5 C -0.247153 -0.073244 0.147587 -0.003817 -0.048974 -0.003688 6 H -0.084653 -0.074919 0.041245 0.006069 -0.000087 0.004375 7 C 5.999004 0.427624 -0.298424 -0.145548 0.008738 0.041205 8 H 0.427624 0.589790 -0.169022 -0.037439 -0.003775 0.032139 9 C -0.298424 -0.169022 5.910737 0.482333 0.453418 -0.088428 10 H -0.145548 -0.037439 0.482333 0.613253 -0.070742 -0.095428 11 H 0.008738 -0.003775 0.453418 -0.070742 0.593100 -0.047154 12 C 0.041205 0.032139 -0.088428 -0.095428 -0.047154 5.871869 13 H -0.042137 -0.004860 0.025407 0.012861 -0.013038 0.307249 14 H 0.011960 0.000196 -0.077770 -0.012974 -0.014640 0.506325 15 H -0.000592 0.005682 0.022455 -0.013937 0.012122 0.373566 16 O 0.117793 0.020412 -0.020532 0.001434 0.002550 0.004807 17 O 0.081429 0.009833 -0.003102 -0.001694 -0.001836 0.002123 18 H -0.019007 -0.004502 0.009150 -0.000272 -0.001187 -0.000379 19 O -0.099886 -0.116600 -0.003824 0.023631 0.032753 0.004636 20 O -0.105362 0.030226 -0.015962 -0.004116 -0.008435 -0.004104 13 14 15 16 17 18 1 C -0.006765 -0.000845 -0.000417 0.021265 -0.019974 0.014742 2 H -0.000213 -0.000555 0.000394 0.006111 -0.002416 0.000739 3 H 0.004923 -0.000594 0.001044 -0.007747 0.003283 -0.001305 4 H -0.003000 -0.000061 -0.000141 -0.014989 0.001276 0.000749 5 C 0.016828 0.002926 -0.000508 -0.402675 -0.131959 -0.002291 6 H -0.003509 0.001103 -0.005574 0.038037 -0.012029 0.011121 7 C -0.042137 0.011960 -0.000592 0.117793 0.081429 -0.019007 8 H -0.004860 0.000196 0.005682 0.020412 0.009833 -0.004502 9 C 0.025407 -0.077770 0.022455 -0.020532 -0.003102 0.009150 10 H 0.012861 -0.012974 -0.013937 0.001434 -0.001694 -0.000272 11 H -0.013038 -0.014640 0.012122 0.002550 -0.001836 -0.001187 12 C 0.307249 0.506325 0.373566 0.004807 0.002123 -0.000379 13 H 0.413235 -0.024736 -0.005713 -0.000240 0.000569 -0.000340 14 H -0.024736 0.431533 -0.007093 0.000537 0.000066 0.000227 15 H -0.005713 -0.007093 0.363842 -0.000610 0.000121 -0.000163 16 O -0.000240 0.000537 -0.000610 8.870154 -0.281866 0.020163 17 O 0.000569 0.000066 0.000121 -0.281866 8.910905 0.059792 18 H -0.000340 0.000227 -0.000163 0.020163 0.059792 0.516306 19 O 0.002030 -0.001184 0.001143 0.014426 0.015790 0.010308 20 O 0.000162 0.000256 -0.001575 0.029713 -0.218987 0.056128 19 20 1 C -0.004423 0.011186 2 H 0.004757 0.006205 3 H 0.000474 0.000609 4 H 0.003503 0.001140 5 C 0.031920 0.004561 6 H 0.002232 -0.006647 7 C -0.099886 -0.105362 8 H -0.116600 0.030226 9 C -0.003824 -0.015962 10 H 0.023631 -0.004116 11 H 0.032753 -0.008435 12 C 0.004636 -0.004104 13 H 0.002030 0.000162 14 H -0.001184 0.000256 15 H 0.001143 -0.001575 16 O 0.014426 0.029713 17 O 0.015790 -0.218987 18 H 0.010308 0.056128 19 O 8.769671 -0.281048 20 O -0.281048 8.935334 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.004901 0.003604 -0.003454 0.001342 -0.008504 -0.000754 2 H 0.003604 0.001504 -0.002303 0.001175 -0.004924 -0.000909 3 H -0.003454 -0.002303 0.002471 -0.002334 0.006668 0.001777 4 H 0.001342 0.001175 -0.002334 0.003682 -0.007479 -0.000680 5 C -0.008504 -0.004924 0.006668 -0.007479 0.023674 0.007050 6 H -0.000754 -0.000909 0.001777 -0.000680 0.007050 -0.010477 7 C 0.005143 0.003052 -0.003964 0.004165 -0.022567 0.002558 8 H 0.000638 0.000078 -0.000070 0.000037 -0.000892 0.002538 9 C -0.000700 -0.000583 0.000920 0.000271 -0.007044 -0.002383 10 H 0.000070 -0.000145 0.000261 -0.000051 0.003634 0.000494 11 H 0.000251 0.000436 0.000220 0.000028 -0.002629 -0.000070 12 C -0.000331 -0.000078 -0.000397 -0.000022 0.001176 0.000069 13 H -0.000150 -0.000095 0.000134 -0.000163 0.001087 0.000123 14 H -0.000014 -0.000007 -0.000012 -0.000006 0.000474 0.000082 15 H -0.000263 0.000018 -0.000089 0.000059 -0.001380 -0.000519 16 O -0.002034 0.001419 -0.000981 0.003104 -0.000424 0.002100 17 O 0.003069 -0.002233 0.000624 -0.003434 0.009003 0.001855 18 H -0.002855 -0.000083 0.000075 -0.000131 -0.003958 -0.001660 19 O 0.004897 0.000115 -0.001002 0.000974 -0.011476 -0.000990 20 O -0.003630 -0.000539 0.000513 -0.001228 0.019219 0.000637 7 8 9 10 11 12 1 C 0.005143 0.000638 -0.000700 0.000070 0.000251 -0.000331 2 H 0.003052 0.000078 -0.000583 -0.000145 0.000436 -0.000078 3 H -0.003964 -0.000070 0.000920 0.000261 0.000220 -0.000397 4 H 0.004165 0.000037 0.000271 -0.000051 0.000028 -0.000022 5 C -0.022567 -0.000892 -0.007044 0.003634 -0.002629 0.001176 6 H 0.002558 0.002538 -0.002383 0.000494 -0.000070 0.000069 7 C 0.031179 -0.001291 0.017762 -0.027342 0.011987 -0.002433 8 H -0.001291 0.003995 0.004449 -0.000459 0.000167 -0.000908 9 C 0.017762 0.004449 -0.015934 -0.005143 -0.002631 0.003430 10 H -0.027342 -0.000459 -0.005143 0.025800 -0.006444 0.000545 11 H 0.011987 0.000167 -0.002631 -0.006444 -0.003862 0.004227 12 C -0.002433 -0.000908 0.003430 0.000545 0.004227 -0.003095 13 H -0.002800 -0.000212 0.001022 0.002053 -0.000704 -0.000829 14 H -0.000557 -0.000055 0.001545 -0.000977 0.000899 -0.001116 15 H 0.005010 -0.000217 0.000184 -0.003726 0.000924 -0.000160 16 O -0.017050 0.000151 0.002774 0.001158 -0.000362 -0.000273 17 O 0.007944 0.000201 0.001377 -0.000924 0.000669 -0.000170 18 H 0.007186 0.001702 -0.002980 -0.000522 0.000070 0.000223 19 O -0.011471 -0.001485 -0.002100 0.014387 -0.003643 0.000296 20 O -0.010973 -0.001888 0.005243 -0.000571 -0.000011 -0.000449 13 14 15 16 17 18 1 C -0.000150 -0.000014 -0.000263 -0.002034 0.003069 -0.002855 2 H -0.000095 -0.000007 0.000018 0.001419 -0.002233 -0.000083 3 H 0.000134 -0.000012 -0.000089 -0.000981 0.000624 0.000075 4 H -0.000163 -0.000006 0.000059 0.003104 -0.003434 -0.000131 5 C 0.001087 0.000474 -0.001380 -0.000424 0.009003 -0.003958 6 H 0.000123 0.000082 -0.000519 0.002100 0.001855 -0.001660 7 C -0.002800 -0.000557 0.005010 -0.017050 0.007944 0.007186 8 H -0.000212 -0.000055 -0.000217 0.000151 0.000201 0.001702 9 C 0.001022 0.001545 0.000184 0.002774 0.001377 -0.002980 10 H 0.002053 -0.000977 -0.003726 0.001158 -0.000924 -0.000522 11 H -0.000704 0.000899 0.000924 -0.000362 0.000669 0.000070 12 C -0.000829 -0.001116 -0.000160 -0.000273 -0.000170 0.000223 13 H 0.000995 0.000270 -0.001160 0.000150 -0.000264 0.000087 14 H 0.000270 -0.000666 0.000050 -0.000033 -0.000013 -0.000009 15 H -0.001160 0.000050 0.002751 -0.000204 0.000224 -0.000019 16 O 0.000150 -0.000033 -0.000204 0.209059 -0.064222 -0.007737 17 O -0.000264 -0.000013 0.000224 -0.064222 0.469267 0.041539 18 H 0.000087 -0.000009 -0.000019 -0.007737 0.041539 -0.138996 19 O 0.000487 -0.000027 -0.001045 -0.000022 0.011865 -0.006703 20 O -0.000073 0.000000 0.000047 0.017004 -0.084234 0.033043 19 20 1 C 0.004897 -0.003630 2 H 0.000115 -0.000539 3 H -0.001002 0.000513 4 H 0.000974 -0.001228 5 C -0.011476 0.019219 6 H -0.000990 0.000637 7 C -0.011471 -0.010973 8 H -0.001485 -0.001888 9 C -0.002100 0.005243 10 H 0.014387 -0.000571 11 H -0.003643 -0.000011 12 C 0.000296 -0.000449 13 H 0.000487 -0.000073 14 H -0.000027 0.000000 15 H -0.001045 0.000047 16 O -0.000022 0.017004 17 O 0.011865 -0.084234 18 H -0.006703 0.033043 19 O 0.207530 -0.062308 20 O -0.062308 0.494202 Mulliken charges and spin densities: 1 2 1 C -0.978354 0.001225 2 H 0.316060 -0.000499 3 H 0.310422 -0.000942 4 H 0.189381 -0.000691 5 C 0.545067 0.000709 6 H 0.337130 0.000840 7 C 0.455474 -0.004463 8 H 0.350134 0.006479 9 C -0.398131 -0.000523 10 H 0.233238 0.002097 11 H 0.126323 -0.000477 12 C -0.909661 -0.000296 13 H 0.321286 -0.000041 14 H 0.185321 -0.000174 15 H 0.255951 0.000483 16 O -0.418743 0.143576 17 O -0.411324 0.392140 18 H 0.330021 -0.081729 19 O -0.410309 0.138280 20 O -0.429286 0.404006 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.162491 -0.000908 5 C 0.882197 0.001549 7 C 0.805608 0.002016 9 C -0.038569 0.001097 12 C -0.147104 -0.000028 16 O -0.418743 0.143576 17 O -0.081303 0.310412 19 O -0.410309 0.138280 20 O -0.429286 0.404006 Electronic spatial extent (au): = 1267.9856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8650 Y= -1.4290 Z= -0.0050 Tot= 4.1208 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4207 YY= -56.6458 ZZ= -55.1703 XY= -0.2887 XZ= 1.5224 YZ= -2.1344 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3418 YY= -0.5668 ZZ= 0.9086 XY= -0.2887 XZ= 1.5224 YZ= -2.1344 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6191 YYY= -4.1960 ZZZ= -1.0311 XYY= 0.0895 XXY= 7.5179 XXZ= 3.0639 XZZ= 3.3827 YZZ= 1.7007 YYZ= -1.6069 XYZ= -1.7385 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.6550 YYYY= -456.7630 ZZZZ= -196.8313 XXXY= 7.8938 XXXZ= -5.3643 YYYX= -12.2140 YYYZ= 1.7488 ZZZX= -0.0972 ZZZY= 3.6074 XXYY= -237.9923 XXZZ= -192.2280 YYZZ= -111.6113 XXYZ= -1.6493 YYXZ= 0.0259 ZZXY= 1.8356 N-N= 5.212185595953D+02 E-N=-2.208879576140D+03 KE= 4.949852063141D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00262 2.94863 1.05214 0.98356 2 H(1) -0.00003 -0.15019 -0.05359 -0.05010 3 H(1) -0.00013 -0.56005 -0.19984 -0.18681 4 H(1) -0.00010 -0.45907 -0.16381 -0.15313 5 C(13) 0.00387 4.34558 1.55061 1.44953 6 H(1) -0.00040 -1.80472 -0.64397 -0.60199 7 C(13) 0.00397 4.46222 1.59223 1.48844 8 H(1) 0.00162 7.23018 2.57991 2.41173 9 C(13) -0.00173 -1.94694 -0.69472 -0.64943 10 H(1) 0.00043 1.90650 0.68029 0.63594 11 H(1) -0.00003 -0.15291 -0.05456 -0.05101 12 C(13) 0.00004 0.04429 0.01580 0.01477 13 H(1) 0.00007 0.32130 0.11465 0.10718 14 H(1) -0.00004 -0.19518 -0.06964 -0.06510 15 H(1) 0.00001 0.03436 0.01226 0.01146 16 O(17) 0.02094 -12.69425 -4.52962 -4.23435 17 O(17) -0.01756 10.64652 3.79894 3.55130 18 H(1) -0.02940 -131.39309 -46.88432 -43.82802 19 O(17) 0.02179 -13.21070 -4.71391 -4.40662 20 O(17) -0.01413 8.56321 3.05557 2.85638 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001595 0.000021 0.001574 2 Atom -0.002026 -0.000517 0.002542 3 Atom 0.001191 0.000049 -0.001239 4 Atom -0.001590 0.003013 -0.001423 5 Atom 0.003551 0.002291 -0.005842 6 Atom 0.007022 -0.001740 -0.005282 7 Atom 0.008371 -0.001831 -0.006540 8 Atom 0.003370 -0.003585 0.000215 9 Atom 0.004051 -0.000085 -0.003966 10 Atom 0.005638 -0.002483 -0.003155 11 Atom 0.003741 -0.001728 -0.002014 12 Atom 0.002157 -0.000695 -0.001463 13 Atom 0.001817 -0.000563 -0.001254 14 Atom 0.001561 -0.000685 -0.000875 15 Atom 0.001854 -0.001001 -0.000853 16 Atom -0.347982 0.641101 -0.293119 17 Atom -0.695123 1.364157 -0.669034 18 Atom -0.055527 0.162697 -0.107170 19 Atom -0.101591 0.357793 -0.256203 20 Atom -0.443208 1.135761 -0.692553 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004258 -0.005820 -0.007092 2 Atom 0.001355 -0.004781 -0.004151 3 Atom 0.002378 -0.002190 -0.001479 4 Atom 0.003486 -0.002328 -0.003720 5 Atom 0.005523 -0.004283 0.003248 6 Atom 0.004384 0.002348 0.001268 7 Atom -0.000610 0.003294 0.004510 8 Atom 0.000186 0.007958 0.002023 9 Atom 0.001016 0.000555 0.000204 10 Atom -0.000849 0.000012 0.000032 11 Atom 0.001618 -0.002547 -0.000621 12 Atom 0.000909 0.000242 0.000148 13 Atom 0.001153 0.000180 0.000153 14 Atom 0.000378 0.000078 0.000030 15 Atom 0.000458 0.001115 0.000300 16 Atom -0.176920 0.028951 -0.351890 17 Atom -0.656178 0.199023 -0.683565 18 Atom -0.105940 -0.011969 0.031597 19 Atom -0.455849 0.221747 -0.293902 20 Atom -0.973733 0.306472 -0.646594 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0067 -0.895 -0.319 -0.298 0.4113 0.5269 0.7438 1 C(13) Bbb -0.0051 -0.687 -0.245 -0.229 0.7790 -0.6268 0.0133 Bcc 0.0118 1.582 0.564 0.528 -0.4733 -0.5740 0.6683 Baa -0.0054 -2.877 -1.027 -0.960 0.7334 0.3108 0.6046 2 H(1) Bbb -0.0024 -1.258 -0.449 -0.420 -0.5174 0.8320 0.2000 Bcc 0.0077 4.135 1.475 1.379 -0.4409 -0.4595 0.7711 Baa -0.0025 -1.352 -0.482 -0.451 0.4736 0.0669 0.8782 3 H(1) Bbb -0.0018 -0.951 -0.339 -0.317 -0.5104 0.8335 0.2118 Bcc 0.0043 2.303 0.822 0.768 0.7178 0.5485 -0.4289 Baa -0.0038 -2.049 -0.731 -0.684 0.6735 0.0575 0.7369 4 H(1) Bbb -0.0033 -1.756 -0.627 -0.586 -0.5994 0.6259 0.4990 Bcc 0.0071 3.805 1.358 1.269 0.4326 0.7778 -0.4560 Baa -0.0098 -1.314 -0.469 -0.438 0.4287 -0.4121 0.8040 5 C(13) Bbb 0.0012 0.164 0.059 0.055 -0.4730 0.6558 0.5884 Bcc 0.0086 1.150 0.410 0.384 0.7697 0.6326 -0.0862 Baa -0.0058 -3.093 -1.104 -1.032 -0.1183 -0.1775 0.9770 6 H(1) Bbb -0.0035 -1.881 -0.671 -0.627 -0.4032 0.9077 0.1161 Bcc 0.0093 4.974 1.775 1.659 0.9074 0.3802 0.1789 Baa -0.0098 -1.317 -0.470 -0.439 -0.1709 -0.4944 0.8523 7 C(13) Bbb 0.0007 0.099 0.035 0.033 -0.1363 0.8685 0.4765 Bcc 0.0091 1.218 0.435 0.406 0.9758 0.0347 0.2158 Baa -0.0070 -3.714 -1.325 -1.239 -0.5532 -0.4055 0.7277 8 H(1) Bbb -0.0031 -1.651 -0.589 -0.551 -0.3353 0.9080 0.2511 Bcc 0.0101 5.365 1.915 1.790 0.7626 0.1051 0.6383 Baa -0.0040 -0.538 -0.192 -0.179 -0.0643 -0.0351 0.9973 9 C(13) Bbb -0.0003 -0.043 -0.015 -0.014 -0.2287 0.9733 0.0195 Bcc 0.0043 0.581 0.207 0.194 0.9714 0.2268 0.0706 Baa -0.0032 -1.684 -0.601 -0.562 -0.0067 -0.0552 0.9985 10 H(1) Bbb -0.0026 -1.370 -0.489 -0.457 0.1026 0.9932 0.0556 Bcc 0.0057 3.055 1.090 1.019 0.9947 -0.1028 0.0010 Baa -0.0030 -1.590 -0.567 -0.530 0.3526 0.0083 0.9357 11 H(1) Bbb -0.0022 -1.155 -0.412 -0.385 -0.2317 0.9696 0.0788 Bcc 0.0051 2.745 0.979 0.915 0.9066 0.2446 -0.3438 Baa -0.0015 -0.200 -0.071 -0.067 -0.0280 -0.1510 0.9881 12 C(13) Bbb -0.0009 -0.127 -0.045 -0.042 -0.2879 0.9479 0.1367 Bcc 0.0024 0.328 0.117 0.109 0.9573 0.2806 0.0701 Baa -0.0013 -0.688 -0.246 -0.230 0.0475 -0.2776 0.9595 13 H(1) Bbb -0.0010 -0.538 -0.192 -0.180 -0.3782 0.8841 0.2745 Bcc 0.0023 1.226 0.438 0.409 0.9245 0.3759 0.0630 Baa -0.0009 -0.470 -0.168 -0.157 -0.0117 -0.1291 0.9916 14 H(1) Bbb -0.0007 -0.398 -0.142 -0.133 -0.1645 0.9784 0.1255 Bcc 0.0016 0.867 0.309 0.289 0.9863 0.1617 0.0327 Baa -0.0013 -0.705 -0.251 -0.235 -0.2315 -0.4692 0.8522 15 H(1) Bbb -0.0010 -0.543 -0.194 -0.181 -0.2934 0.8689 0.3986 Bcc 0.0023 1.248 0.445 0.416 0.9275 0.1577 0.3388 Baa -0.4266 30.867 11.014 10.296 0.4803 0.3453 0.8063 16 O(17) Bbb -0.3599 26.039 9.291 8.686 0.8634 -0.0245 -0.5038 Bcc 0.7864 -56.906 -20.305 -18.982 -0.1542 0.9382 -0.3099 Baa -0.8864 64.142 22.888 21.396 0.9575 0.2873 0.0269 17 O(17) Bbb -0.8774 63.486 22.653 21.177 -0.1054 0.2617 0.9594 Bcc 1.7638 -127.628 -45.541 -42.572 -0.2686 0.9214 -0.2809 Baa -0.1108 -59.131 -21.099 -19.724 -0.0187 -0.1219 0.9924 18 H(1) Bbb -0.0984 -52.527 -18.743 -17.521 0.9274 0.3687 0.0628 Bcc 0.2093 111.658 39.842 37.245 -0.3735 0.9215 0.1061 Baa -0.4176 30.215 10.781 10.079 0.7059 0.1528 -0.6917 19 O(17) Bbb -0.3521 25.476 9.091 8.498 0.4994 0.5852 0.6389 Bcc 0.7696 -55.691 -19.872 -18.576 -0.5024 0.7964 -0.3368 Baa -0.9075 65.667 23.432 21.904 0.8757 0.4619 0.1409 20 O(17) Bbb -0.8973 64.932 23.169 21.659 -0.2495 0.1829 0.9509 Bcc 1.8049 -130.599 -46.601 -43.563 -0.4135 0.8679 -0.2754 --------------------------------------------------------------------------------- 1\1\GINC-NODE223\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\25-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,0.1068094086,-1.6459327496,1.0295569761\H,0.6184209004,- 1.0688145057,1.7955108662\H,-0.908492181,-1.8515857711,1.3665907926\H, 0.6231093056,-2.5950432319,0.9010376412\C,0.0691530756,-0.9023091484,- 0.2903903044\H,-0.5180508602,-1.4608779714,-1.0208270972\C,-0.50484253 09,0.5109668034,-0.2348593873\H,-0.4608178481,0.9413495992,-1.23890686 38\C,-1.9186481021,0.5888499072,0.3173963138\H,-2.2106316097,1.6391639 543,0.3006311874\H,-1.9116794348,0.2850387286,1.3653826993\C,-2.925716 4014,-0.2427597526,-0.4682939242\H,-2.7423326735,-1.3125537669,-0.3640 479694\H,-3.9356072417,-0.0495788255,-0.1107619312\H,-2.896573329,0.00 06400396,-1.5314012956\O,1.3700053222,-0.8897633861,-0.932121268\O,2.3 208628305,-0.3824640823,-0.1032788766\H,2.0590211901,0.757145587,-0.05 14908605\O,0.2849627078,1.3695843267,0.6184764456\O,1.4231494715,1.752 5852454,-0.017920144\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.83077 33\S2=0.758399\S2-1=0.\S2A=0.750037\RMSD=8.752e-09\RMSF=3.550e-06\Dipo le=-1.5117022,-0.5857803,0.0000201\Quadrupole=-0.2317808,-0.3836629,0. 6154437,-0.2389735,1.1592697,-1.5823786\PG=C01 [X(C5H11O4)]\\@ DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 4 days 17 hours 6 minutes 28.2 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 20:04:03 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-16ooh-ts51.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.1068094086,-1.6459327496,1.0295569761 H,0,0.6184209004,-1.0688145057,1.7955108662 H,0,-0.908492181,-1.8515857711,1.3665907926 H,0,0.6231093056,-2.5950432319,0.9010376412 C,0,0.0691530756,-0.9023091484,-0.2903903044 H,0,-0.5180508602,-1.4608779714,-1.0208270972 C,0,-0.5048425309,0.5109668034,-0.2348593873 H,0,-0.4608178481,0.9413495992,-1.2389068638 C,0,-1.9186481021,0.5888499072,0.3173963138 H,0,-2.2106316097,1.6391639543,0.3006311874 H,0,-1.9116794348,0.2850387286,1.3653826993 C,0,-2.9257164014,-0.2427597526,-0.4682939242 H,0,-2.7423326735,-1.3125537669,-0.3640479694 H,0,-3.9356072417,-0.0495788255,-0.1107619312 H,0,-2.896573329,0.0006400396,-1.5314012956 O,0,1.3700053222,-0.8897633861,-0.932121268 O,0,2.3208628305,-0.3824640823,-0.1032788766 H,0,2.0590211901,0.757145587,-0.0514908605 O,0,0.2849627078,1.3695843267,0.6184764456 O,0,1.4231494715,1.7525852454,-0.017920144 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0894 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0881 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5155 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.091 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5264 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4506 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0933 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5198 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4454 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0912 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5242 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.091 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3596 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.1705 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.1817 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3591 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.717 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.8462 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.4028 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.3077 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.8125 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.6902 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.1985 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 115.5932 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 111.5479 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.2167 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 101.0055 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 110.2011 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.417 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 114.2348 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 111.4694 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.548 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 106.6389 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 105.2683 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.0319 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.1948 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.5387 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.5412 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.9222 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.3283 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.0184 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.294 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.2805 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.3814 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.9116 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.7719 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 111.1441 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 103.5217 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 160.3624 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 110.3995 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 103.0943 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -175.3644 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -53.6351 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 73.2913 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -54.8632 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 66.8662 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -166.2075 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 64.0539 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -174.2167 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -47.2904 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 179.0524 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -57.1966 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 61.9708 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -57.6344 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 66.1166 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -174.716 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 51.4509 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 175.2019 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -65.6307 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -54.986 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -172.0489 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 74.8188 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) -179.7689 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 65.274 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -58.2913 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -57.1712 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) -172.1283 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 64.3064 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) 57.6194 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -57.3376 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) 179.097 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) 76.8382 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) -41.3168 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) -158.7887 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 67.7581 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -172.6971 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -53.1412 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -172.3935 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -52.8488 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 66.7072 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -55.1862 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 64.3585 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) -176.0855 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -70.9413 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) 35.8315 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) 31.3001 calculate D2E/DX2 analytically ! ! D46 D(7,19,20,18) -70.6745 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106809 -1.645933 1.029557 2 1 0 0.618421 -1.068815 1.795511 3 1 0 -0.908492 -1.851586 1.366591 4 1 0 0.623109 -2.595043 0.901038 5 6 0 0.069153 -0.902309 -0.290390 6 1 0 -0.518051 -1.460878 -1.020827 7 6 0 -0.504843 0.510967 -0.234859 8 1 0 -0.460818 0.941350 -1.238907 9 6 0 -1.918648 0.588850 0.317396 10 1 0 -2.210632 1.639164 0.300631 11 1 0 -1.911679 0.285039 1.365383 12 6 0 -2.925716 -0.242760 -0.468294 13 1 0 -2.742333 -1.312554 -0.364048 14 1 0 -3.935607 -0.049579 -0.110762 15 1 0 -2.896573 0.000640 -1.531401 16 8 0 1.370005 -0.889763 -0.932121 17 8 0 2.320863 -0.382464 -0.103279 18 1 0 2.059021 0.757146 -0.051491 19 8 0 0.284963 1.369584 0.618476 20 8 0 1.423149 1.752585 -0.017920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086967 0.000000 3 H 1.089368 1.768662 0.000000 4 H 1.088069 1.769033 1.765013 0.000000 5 C 1.515472 2.163424 2.145344 2.142829 0.000000 6 H 2.151458 3.062196 2.450482 2.506420 1.091030 7 C 2.573924 2.807104 2.882574 3.494258 1.526402 8 H 3.487429 3.796473 3.845714 4.273211 2.140007 9 C 3.099017 3.371853 2.841998 4.115622 2.558186 10 H 4.085796 4.191819 3.875199 5.130213 3.464940 11 H 2.813490 2.901609 2.360413 3.864666 2.841668 12 C 3.661784 4.285801 3.166120 4.472412 3.071791 13 H 3.189183 4.002220 2.578495 3.817253 2.842214 14 H 4.493307 5.041021 3.820108 5.318367 4.098478 15 H 4.276683 4.956537 3.972602 5.004248 3.339305 16 O 2.452680 2.834945 3.376497 2.612720 1.450584 17 O 2.789570 2.640982 3.840256 2.964207 2.318501 18 H 3.279418 2.969996 4.197925 3.769128 2.602007 19 O 3.048618 2.728075 3.515672 3.989042 2.456443 20 O 3.792082 3.449118 4.510374 4.515132 2.992659 6 7 8 9 10 6 H 0.000000 7 C 2.122756 0.000000 8 H 2.412785 1.093288 0.000000 9 C 2.820266 1.519835 2.161390 0.000000 10 H 3.771119 2.114071 2.432893 1.090273 0.000000 11 H 3.268704 2.142664 3.052551 1.091158 1.748349 12 C 2.754262 2.546218 2.841071 1.524162 2.155047 13 H 2.323960 2.889339 3.324270 2.181320 3.071993 14 H 3.807844 3.478471 3.785342 2.158480 2.448803 15 H 2.837973 2.768001 2.627431 2.172644 2.551788 16 O 1.974537 2.441982 2.607490 3.816128 4.553692 17 O 3.172428 2.966503 3.283273 4.369653 4.978410 18 H 3.535610 2.582175 2.791680 3.998281 4.374001 19 O 3.368036 1.445406 2.046814 2.357137 2.530156 20 O 3.885927 2.303439 2.387100 3.554480 3.649480 11 12 13 14 15 11 H 0.000000 12 C 2.160836 0.000000 13 H 2.496641 1.090393 0.000000 14 H 2.527302 1.088590 1.755894 0.000000 15 H 3.072825 1.091004 1.763798 1.760775 0.000000 16 O 4.174702 4.368864 4.172863 5.434157 4.399505 17 O 4.529563 5.261117 5.154514 6.265324 5.422909 18 H 4.242273 5.101092 5.237781 6.048958 5.226887 19 O 2.561122 3.753556 4.162179 4.512097 4.076537 20 O 3.897217 4.805921 5.183254 5.654440 4.901014 16 17 18 19 20 16 O 0.000000 17 O 1.359582 0.000000 18 H 1.990618 1.170450 0.000000 19 O 2.947257 2.781276 1.992792 0.000000 20 O 2.796533 2.317674 1.181677 1.359102 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076179 -1.631795 1.052610 2 1 0 0.591690 -1.051866 1.813812 3 1 0 -0.944397 -1.816879 1.385611 4 1 0 0.578445 -2.590523 0.940980 5 6 0 0.058792 -0.906482 -0.277907 6 1 0 -0.532245 -1.466190 -1.004370 7 6 0 -0.493443 0.516168 -0.246185 8 1 0 -0.436120 0.931525 -1.255874 9 6 0 -1.909457 0.623789 0.295313 10 1 0 -2.184906 1.678160 0.261773 11 1 0 -1.914107 0.334808 1.347499 12 6 0 -2.924194 -0.203174 -0.485399 13 1 0 -2.758206 -1.274095 -0.364851 14 1 0 -3.933274 0.010694 -0.137484 15 1 0 -2.884279 0.024634 -1.551607 16 8 0 1.363866 -0.923213 -0.910910 17 8 0 2.317059 -0.419005 -0.082864 18 1 0 2.072690 0.725147 -0.048912 19 8 0 0.304040 1.374461 0.600309 20 8 0 1.452215 1.730701 -0.033682 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3494585 1.2741691 0.9910770 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 521.2315256610 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 = 521.2185595953 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.68D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts51.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.830773347 A.U. after 1 cycles NFock= 1 Conv=0.55D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 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 0.87952765D+02 **** Warning!!: The largest beta MO coefficient is 0.88926708D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.05D+02 6.20D+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= 1.98D+01 4.02D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.76D+00 2.10D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 3.53D-02 2.84D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 7.56D-04 4.95D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.14D-05 2.69D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.32D-07 3.41D-05. 43 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.46D-09 3.21D-06. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.72D-11 2.48D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.84D-13 2.20D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.26D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 473 with 63 vectors. Isotropic polarizability for W= 0.000000 95.14 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 -- -19.35002 -19.34957 -19.32876 -19.32798 -10.36459 Alpha occ. eigenvalues -- -10.36193 -10.30719 -10.29747 -10.29197 -1.29256 Alpha occ. eigenvalues -- -1.26538 -1.03743 -0.98165 -0.90983 -0.86331 Alpha occ. eigenvalues -- -0.80228 -0.74399 -0.68373 -0.67210 -0.62443 Alpha occ. eigenvalues -- -0.60558 -0.60189 -0.56514 -0.55041 -0.54472 Alpha occ. eigenvalues -- -0.53071 -0.50724 -0.48737 -0.48283 -0.47377 Alpha occ. eigenvalues -- -0.46951 -0.44676 -0.43965 -0.38883 -0.38517 Alpha occ. eigenvalues -- -0.37517 -0.36463 Alpha virt. eigenvalues -- 0.02532 0.03489 0.03590 0.04332 0.05498 Alpha virt. eigenvalues -- 0.05529 0.05927 0.06071 0.06529 0.07992 Alpha virt. eigenvalues -- 0.08404 0.09909 0.10526 0.10978 0.11110 Alpha virt. eigenvalues -- 0.11306 0.11805 0.12163 0.12410 0.13100 Alpha virt. eigenvalues -- 0.13310 0.13861 0.14163 0.14662 0.15297 Alpha virt. eigenvalues -- 0.15605 0.16019 0.16395 0.16936 0.17114 Alpha virt. eigenvalues -- 0.17770 0.18544 0.19767 0.20149 0.20492 Alpha virt. eigenvalues -- 0.21193 0.21611 0.21908 0.22211 0.23058 Alpha virt. eigenvalues -- 0.23896 0.24234 0.24625 0.24929 0.25519 Alpha virt. eigenvalues -- 0.25731 0.26022 0.26875 0.27822 0.28135 Alpha virt. eigenvalues -- 0.28918 0.29238 0.29634 0.30031 0.30674 Alpha virt. eigenvalues -- 0.31120 0.31577 0.31870 0.32930 0.33237 Alpha virt. eigenvalues -- 0.33359 0.33784 0.34022 0.34964 0.35186 Alpha virt. eigenvalues -- 0.36020 0.36709 0.37111 0.38011 0.38071 Alpha virt. eigenvalues -- 0.38331 0.38672 0.39291 0.39811 0.40246 Alpha virt. eigenvalues -- 0.40354 0.40686 0.40819 0.41973 0.42539 Alpha virt. eigenvalues -- 0.42747 0.43401 0.43863 0.45047 0.45990 Alpha virt. eigenvalues -- 0.46135 0.46782 0.47114 0.47468 0.48258 Alpha virt. eigenvalues -- 0.48622 0.49060 0.49198 0.49965 0.50482 Alpha virt. eigenvalues -- 0.51415 0.51842 0.52060 0.53238 0.53720 Alpha virt. eigenvalues -- 0.54020 0.54171 0.54705 0.54980 0.55725 Alpha virt. eigenvalues -- 0.56375 0.57187 0.57960 0.58116 0.58582 Alpha virt. eigenvalues -- 0.59427 0.59702 0.60333 0.60690 0.61510 Alpha virt. eigenvalues -- 0.61858 0.62250 0.63462 0.63775 0.64801 Alpha virt. eigenvalues -- 0.65767 0.66797 0.67685 0.67849 0.68777 Alpha virt. eigenvalues -- 0.69291 0.70730 0.72310 0.72826 0.72943 Alpha virt. eigenvalues -- 0.73870 0.75003 0.75453 0.75902 0.76879 Alpha virt. eigenvalues -- 0.77516 0.77983 0.78346 0.79798 0.80333 Alpha virt. eigenvalues -- 0.81281 0.82016 0.82359 0.82953 0.83078 Alpha virt. eigenvalues -- 0.83831 0.85222 0.85570 0.86180 0.86533 Alpha virt. eigenvalues -- 0.87163 0.87694 0.88341 0.89110 0.90004 Alpha virt. eigenvalues -- 0.90149 0.90750 0.90851 0.92011 0.92784 Alpha virt. eigenvalues -- 0.93387 0.94603 0.94903 0.95810 0.96333 Alpha virt. eigenvalues -- 0.96834 0.97742 0.97958 0.98226 0.99191 Alpha virt. eigenvalues -- 0.99985 1.00857 1.01522 1.02090 1.03271 Alpha virt. eigenvalues -- 1.03629 1.03983 1.04550 1.05038 1.05554 Alpha virt. eigenvalues -- 1.06231 1.07040 1.08246 1.08858 1.09066 Alpha virt. eigenvalues -- 1.09576 1.10491 1.11432 1.11531 1.12975 Alpha virt. eigenvalues -- 1.13488 1.13615 1.14750 1.15546 1.16099 Alpha virt. eigenvalues -- 1.16323 1.17242 1.17931 1.19998 1.20509 Alpha virt. eigenvalues -- 1.21262 1.22114 1.22276 1.22968 1.23536 Alpha virt. eigenvalues -- 1.24931 1.25518 1.25787 1.26339 1.27201 Alpha virt. eigenvalues -- 1.28316 1.29165 1.29639 1.30869 1.31075 Alpha virt. eigenvalues -- 1.32014 1.32412 1.34485 1.35023 1.36260 Alpha virt. eigenvalues -- 1.36368 1.38113 1.38971 1.39232 1.39562 Alpha virt. eigenvalues -- 1.40677 1.41944 1.42828 1.43515 1.45036 Alpha virt. eigenvalues -- 1.45361 1.45550 1.46563 1.46938 1.48233 Alpha virt. eigenvalues -- 1.48748 1.49990 1.50730 1.51324 1.52215 Alpha virt. eigenvalues -- 1.52308 1.53347 1.54775 1.54900 1.55959 Alpha virt. eigenvalues -- 1.56373 1.57291 1.58387 1.59279 1.60189 Alpha virt. eigenvalues -- 1.60241 1.60629 1.61480 1.62597 1.63586 Alpha virt. eigenvalues -- 1.63764 1.65135 1.65602 1.66807 1.66996 Alpha virt. eigenvalues -- 1.67626 1.68403 1.68733 1.69320 1.70802 Alpha virt. eigenvalues -- 1.71370 1.71894 1.72460 1.73492 1.74820 Alpha virt. eigenvalues -- 1.75337 1.76095 1.76666 1.76724 1.78480 Alpha virt. eigenvalues -- 1.79379 1.80228 1.81375 1.81698 1.82258 Alpha virt. eigenvalues -- 1.82628 1.83413 1.84768 1.85461 1.86446 Alpha virt. eigenvalues -- 1.87282 1.88099 1.88282 1.89390 1.90567 Alpha virt. eigenvalues -- 1.91261 1.92396 1.93811 1.94417 1.95110 Alpha virt. eigenvalues -- 1.95734 1.98122 2.00083 2.00157 2.01344 Alpha virt. eigenvalues -- 2.02010 2.04409 2.05116 2.05233 2.06194 Alpha virt. eigenvalues -- 2.08736 2.09777 2.11193 2.11569 2.12457 Alpha virt. eigenvalues -- 2.13911 2.14374 2.14990 2.15549 2.17388 Alpha virt. eigenvalues -- 2.18206 2.18443 2.20302 2.20835 2.22134 Alpha virt. eigenvalues -- 2.23396 2.23603 2.25382 2.25823 2.27494 Alpha virt. eigenvalues -- 2.28984 2.30013 2.30878 2.31566 2.32955 Alpha virt. eigenvalues -- 2.34555 2.35819 2.36444 2.38727 2.38833 Alpha virt. eigenvalues -- 2.39837 2.41790 2.42437 2.43827 2.45851 Alpha virt. eigenvalues -- 2.46592 2.47621 2.51207 2.54041 2.55086 Alpha virt. eigenvalues -- 2.56065 2.58294 2.59336 2.62455 2.63728 Alpha virt. eigenvalues -- 2.65454 2.65801 2.67228 2.69117 2.69482 Alpha virt. eigenvalues -- 2.71811 2.74201 2.76351 2.76427 2.78621 Alpha virt. eigenvalues -- 2.79443 2.83818 2.85421 2.87002 2.88335 Alpha virt. eigenvalues -- 2.88868 2.90480 2.93074 2.95862 2.96545 Alpha virt. eigenvalues -- 2.97129 3.00280 3.01256 3.04652 3.05395 Alpha virt. eigenvalues -- 3.08936 3.09869 3.11018 3.13365 3.13853 Alpha virt. eigenvalues -- 3.17067 3.17317 3.19862 3.21920 3.23520 Alpha virt. eigenvalues -- 3.24152 3.25996 3.28015 3.28930 3.30435 Alpha virt. eigenvalues -- 3.32441 3.33319 3.34540 3.37219 3.37781 Alpha virt. eigenvalues -- 3.38267 3.38577 3.40564 3.42046 3.42779 Alpha virt. eigenvalues -- 3.43579 3.46110 3.46914 3.48409 3.48650 Alpha virt. eigenvalues -- 3.50161 3.51489 3.53626 3.54482 3.55216 Alpha virt. eigenvalues -- 3.57104 3.59235 3.59766 3.61428 3.62906 Alpha virt. eigenvalues -- 3.63488 3.65747 3.66532 3.68319 3.69154 Alpha virt. eigenvalues -- 3.70123 3.71018 3.72355 3.73232 3.74373 Alpha virt. eigenvalues -- 3.76591 3.77169 3.77462 3.79163 3.80499 Alpha virt. eigenvalues -- 3.82839 3.83348 3.85736 3.86305 3.86950 Alpha virt. eigenvalues -- 3.89775 3.90105 3.91492 3.91746 3.94133 Alpha virt. eigenvalues -- 3.96410 3.97692 3.99527 4.00014 4.00622 Alpha virt. eigenvalues -- 4.02468 4.03023 4.03744 4.05073 4.06462 Alpha virt. eigenvalues -- 4.07622 4.09859 4.11352 4.11807 4.11900 Alpha virt. eigenvalues -- 4.14986 4.15796 4.16652 4.17199 4.19176 Alpha virt. eigenvalues -- 4.19996 4.22335 4.22501 4.24724 4.27800 Alpha virt. eigenvalues -- 4.29681 4.30719 4.31505 4.33397 4.35090 Alpha virt. eigenvalues -- 4.35895 4.36659 4.38450 4.41300 4.42305 Alpha virt. eigenvalues -- 4.43481 4.43750 4.46094 4.49482 4.50102 Alpha virt. eigenvalues -- 4.50869 4.54063 4.56305 4.56888 4.59106 Alpha virt. eigenvalues -- 4.61359 4.62192 4.63079 4.64242 4.64641 Alpha virt. eigenvalues -- 4.65517 4.66886 4.68844 4.70691 4.72887 Alpha virt. eigenvalues -- 4.74116 4.75463 4.76587 4.78896 4.82356 Alpha virt. eigenvalues -- 4.84230 4.84592 4.88116 4.90148 4.91444 Alpha virt. eigenvalues -- 4.92611 4.94493 4.96486 4.97528 4.97848 Alpha virt. eigenvalues -- 5.00263 5.01412 5.02522 5.03882 5.04263 Alpha virt. eigenvalues -- 5.06022 5.08108 5.09409 5.09898 5.12953 Alpha virt. eigenvalues -- 5.14503 5.15470 5.18333 5.19542 5.21053 Alpha virt. eigenvalues -- 5.22121 5.22972 5.23974 5.26613 5.29732 Alpha virt. eigenvalues -- 5.30872 5.32835 5.33548 5.36696 5.37910 Alpha virt. eigenvalues -- 5.41275 5.43231 5.46606 5.47271 5.49882 Alpha virt. eigenvalues -- 5.51420 5.54337 5.55212 5.61228 5.62549 Alpha virt. eigenvalues -- 5.64971 5.66782 5.67910 5.71799 5.73884 Alpha virt. eigenvalues -- 5.76845 5.78384 5.85641 5.86648 5.89816 Alpha virt. eigenvalues -- 5.92809 5.94930 5.97634 5.99207 5.99405 Alpha virt. eigenvalues -- 6.00702 6.03881 6.05248 6.09342 6.17696 Alpha virt. eigenvalues -- 6.21541 6.25463 6.25842 6.30192 6.31682 Alpha virt. eigenvalues -- 6.37359 6.40267 6.42705 6.44888 6.45789 Alpha virt. eigenvalues -- 6.49540 6.51370 6.56236 6.58145 6.61056 Alpha virt. eigenvalues -- 6.61890 6.63190 6.64792 6.66847 6.68933 Alpha virt. eigenvalues -- 6.71583 6.74355 6.75514 6.77714 6.86391 Alpha virt. eigenvalues -- 6.89837 6.94256 6.96824 6.98273 7.00349 Alpha virt. eigenvalues -- 7.03303 7.05175 7.06780 7.08529 7.10704 Alpha virt. eigenvalues -- 7.12260 7.12896 7.14751 7.17850 7.19899 Alpha virt. eigenvalues -- 7.29936 7.36056 7.40174 7.41947 7.47162 Alpha virt. eigenvalues -- 7.48555 7.52188 7.61199 7.80481 7.83487 Alpha virt. eigenvalues -- 7.94814 7.98095 8.08743 8.41135 8.43457 Alpha virt. eigenvalues -- 8.61370 14.09813 14.81320 15.36239 15.55514 Alpha virt. eigenvalues -- 17.27436 17.59551 17.70756 18.45895 19.27012 Beta occ. eigenvalues -- -19.34606 -19.34550 -19.31877 -19.31824 -10.36462 Beta occ. eigenvalues -- -10.36195 -10.30722 -10.29747 -10.29190 -1.27689 Beta occ. eigenvalues -- -1.24966 -1.02155 -0.96094 -0.90468 -0.86039 Beta occ. eigenvalues -- -0.79944 -0.74132 -0.67970 -0.65332 -0.61831 Beta occ. eigenvalues -- -0.60071 -0.58305 -0.56083 -0.54194 -0.52247 Beta occ. eigenvalues -- -0.51498 -0.49931 -0.47691 -0.47426 -0.47136 Beta occ. eigenvalues -- -0.46509 -0.44118 -0.43754 -0.37711 -0.37221 Beta occ. eigenvalues -- -0.33325 Beta virt. eigenvalues -- -0.10066 0.02535 0.03501 0.03582 0.04338 Beta virt. eigenvalues -- 0.05508 0.05546 0.05940 0.06065 0.06520 Beta virt. eigenvalues -- 0.07985 0.08407 0.09984 0.10604 0.11003 Beta virt. eigenvalues -- 0.11209 0.11355 0.11836 0.12299 0.12435 Beta virt. eigenvalues -- 0.13109 0.13604 0.14164 0.14292 0.14697 Beta virt. eigenvalues -- 0.15310 0.15691 0.16059 0.16437 0.17030 Beta virt. eigenvalues -- 0.17433 0.17829 0.18645 0.19821 0.20202 Beta virt. eigenvalues -- 0.20590 0.21304 0.21689 0.22094 0.22286 Beta virt. eigenvalues -- 0.23113 0.24000 0.24282 0.24677 0.24990 Beta virt. eigenvalues -- 0.25554 0.25759 0.26065 0.26925 0.27902 Beta virt. eigenvalues -- 0.28199 0.28991 0.29305 0.29680 0.30106 Beta virt. eigenvalues -- 0.30705 0.31148 0.31620 0.31903 0.32951 Beta virt. eigenvalues -- 0.33258 0.33420 0.33835 0.34144 0.35011 Beta virt. eigenvalues -- 0.35208 0.36142 0.36770 0.37151 0.38040 Beta virt. eigenvalues -- 0.38104 0.38505 0.38708 0.39374 0.39868 Beta virt. eigenvalues -- 0.40358 0.40536 0.40855 0.40939 0.42115 Beta virt. eigenvalues -- 0.42676 0.42900 0.43430 0.43914 0.45061 Beta virt. eigenvalues -- 0.46022 0.46320 0.46805 0.47164 0.47543 Beta virt. eigenvalues -- 0.48340 0.48855 0.49144 0.49249 0.50058 Beta virt. eigenvalues -- 0.50574 0.51482 0.51939 0.52410 0.53275 Beta virt. eigenvalues -- 0.53739 0.54040 0.54193 0.54753 0.54999 Beta virt. eigenvalues -- 0.55764 0.56415 0.57201 0.58031 0.58156 Beta virt. eigenvalues -- 0.58636 0.59452 0.59736 0.60388 0.60730 Beta virt. eigenvalues -- 0.61571 0.61887 0.62365 0.63506 0.63866 Beta virt. eigenvalues -- 0.64883 0.65795 0.66829 0.67762 0.67894 Beta virt. eigenvalues -- 0.68833 0.69379 0.70787 0.72399 0.72898 Beta virt. eigenvalues -- 0.72982 0.73913 0.75033 0.75479 0.75977 Beta virt. eigenvalues -- 0.76918 0.77564 0.78020 0.78425 0.79841 Beta virt. eigenvalues -- 0.80402 0.81313 0.82098 0.82423 0.82988 Beta virt. eigenvalues -- 0.83093 0.83877 0.85245 0.85637 0.86209 Beta virt. eigenvalues -- 0.86566 0.87228 0.87764 0.88405 0.89224 Beta virt. eigenvalues -- 0.90041 0.90215 0.90808 0.90895 0.92061 Beta virt. eigenvalues -- 0.92824 0.93462 0.94660 0.95006 0.95974 Beta virt. eigenvalues -- 0.96406 0.97075 0.97785 0.98058 0.98328 Beta virt. eigenvalues -- 0.99355 1.00059 1.00940 1.01565 1.02203 Beta virt. eigenvalues -- 1.03327 1.03709 1.04029 1.04699 1.05058 Beta virt. eigenvalues -- 1.05657 1.06327 1.07109 1.08430 1.08921 Beta virt. eigenvalues -- 1.09117 1.09633 1.10531 1.11462 1.11595 Beta virt. eigenvalues -- 1.13025 1.13516 1.13668 1.14855 1.15602 Beta virt. eigenvalues -- 1.16119 1.16371 1.17281 1.17965 1.20019 Beta virt. eigenvalues -- 1.20539 1.21317 1.22146 1.22314 1.23043 Beta virt. eigenvalues -- 1.23562 1.25059 1.25571 1.25939 1.26391 Beta virt. eigenvalues -- 1.27243 1.28413 1.29196 1.29686 1.30931 Beta virt. eigenvalues -- 1.31185 1.32103 1.32554 1.34596 1.35113 Beta virt. eigenvalues -- 1.36301 1.36409 1.38203 1.39063 1.39328 Beta virt. eigenvalues -- 1.39600 1.40742 1.42018 1.42867 1.43560 Beta virt. eigenvalues -- 1.45080 1.45392 1.45704 1.46785 1.47208 Beta virt. eigenvalues -- 1.48347 1.48866 1.50010 1.50771 1.51354 Beta virt. eigenvalues -- 1.52264 1.52394 1.53409 1.54819 1.54961 Beta virt. eigenvalues -- 1.56007 1.56427 1.57373 1.58442 1.59319 Beta virt. eigenvalues -- 1.60255 1.60272 1.60675 1.61531 1.62698 Beta virt. eigenvalues -- 1.63635 1.63823 1.65202 1.65680 1.66885 Beta virt. eigenvalues -- 1.67045 1.67729 1.68434 1.68833 1.69416 Beta virt. eigenvalues -- 1.70909 1.71428 1.71959 1.72511 1.73570 Beta virt. eigenvalues -- 1.74950 1.75524 1.76256 1.76747 1.76867 Beta virt. eigenvalues -- 1.78673 1.79449 1.80329 1.81504 1.81747 Beta virt. eigenvalues -- 1.82325 1.82696 1.83637 1.84952 1.85538 Beta virt. eigenvalues -- 1.86560 1.87562 1.88155 1.88337 1.89497 Beta virt. eigenvalues -- 1.90643 1.91349 1.92579 1.93918 1.94602 Beta virt. eigenvalues -- 1.95206 1.95832 1.98291 2.00194 2.00269 Beta virt. eigenvalues -- 2.01575 2.02090 2.04584 2.05283 2.05371 Beta virt. eigenvalues -- 2.06320 2.08892 2.09863 2.11306 2.11716 Beta virt. eigenvalues -- 2.12588 2.14065 2.14506 2.15183 2.15688 Beta virt. eigenvalues -- 2.17645 2.18336 2.18652 2.20607 2.21011 Beta virt. eigenvalues -- 2.22332 2.23608 2.23845 2.25625 2.25928 Beta virt. eigenvalues -- 2.27729 2.29141 2.30203 2.31061 2.31733 Beta virt. eigenvalues -- 2.33339 2.34720 2.36077 2.36697 2.38982 Beta virt. eigenvalues -- 2.39218 2.40232 2.42148 2.43057 2.44107 Beta virt. eigenvalues -- 2.46095 2.46783 2.47823 2.51530 2.54285 Beta virt. eigenvalues -- 2.55425 2.56434 2.58672 2.59511 2.63010 Beta virt. eigenvalues -- 2.64006 2.65804 2.66112 2.67563 2.69562 Beta virt. eigenvalues -- 2.69842 2.72091 2.74465 2.76616 2.76937 Beta virt. eigenvalues -- 2.78891 2.79861 2.84217 2.85802 2.87354 Beta virt. eigenvalues -- 2.88692 2.89141 2.91012 2.93377 2.96153 Beta virt. eigenvalues -- 2.96847 2.97496 3.00583 3.01604 3.04912 Beta virt. eigenvalues -- 3.05665 3.09183 3.10183 3.11369 3.13703 Beta virt. eigenvalues -- 3.14434 3.17452 3.17529 3.20193 3.22168 Beta virt. eigenvalues -- 3.23711 3.24505 3.26356 3.28187 3.29194 Beta virt. eigenvalues -- 3.30646 3.32533 3.33437 3.34916 3.37378 Beta virt. eigenvalues -- 3.37945 3.38394 3.38846 3.40683 3.42305 Beta virt. eigenvalues -- 3.43109 3.43716 3.46179 3.47024 3.48449 Beta virt. eigenvalues -- 3.48716 3.50233 3.51645 3.53704 3.54580 Beta virt. eigenvalues -- 3.55283 3.57164 3.59302 3.59817 3.61503 Beta virt. eigenvalues -- 3.62986 3.63560 3.65790 3.66591 3.68372 Beta virt. eigenvalues -- 3.69192 3.70188 3.71070 3.72417 3.73276 Beta virt. eigenvalues -- 3.74395 3.76617 3.77221 3.77517 3.79221 Beta virt. eigenvalues -- 3.80551 3.82898 3.83409 3.85759 3.86349 Beta virt. eigenvalues -- 3.87006 3.89843 3.90187 3.91534 3.91787 Beta virt. eigenvalues -- 3.94189 3.96443 3.97721 3.99554 4.00069 Beta virt. eigenvalues -- 4.00592 4.02495 4.03077 4.03799 4.05070 Beta virt. eigenvalues -- 4.06499 4.07657 4.09841 4.11377 4.11877 Beta virt. eigenvalues -- 4.11927 4.15029 4.15799 4.16731 4.17258 Beta virt. eigenvalues -- 4.19097 4.20081 4.22404 4.22564 4.24754 Beta virt. eigenvalues -- 4.27839 4.29777 4.30710 4.31494 4.33439 Beta virt. eigenvalues -- 4.35122 4.36008 4.36731 4.38666 4.41815 Beta virt. eigenvalues -- 4.42513 4.43601 4.44245 4.46747 4.49594 Beta virt. eigenvalues -- 4.50276 4.51133 4.54220 4.56411 4.57040 Beta virt. eigenvalues -- 4.59179 4.61393 4.62242 4.63194 4.64341 Beta virt. eigenvalues -- 4.64903 4.65961 4.67370 4.68901 4.70947 Beta virt. eigenvalues -- 4.72930 4.74128 4.75590 4.76611 4.79012 Beta virt. eigenvalues -- 4.82449 4.84345 4.84697 4.88253 4.90297 Beta virt. eigenvalues -- 4.91494 4.92839 4.94627 4.96738 4.97586 Beta virt. eigenvalues -- 4.98034 5.00364 5.01485 5.02638 5.03935 Beta virt. eigenvalues -- 5.04345 5.06232 5.08250 5.09529 5.10021 Beta virt. eigenvalues -- 5.13088 5.14610 5.15654 5.18427 5.19651 Beta virt. eigenvalues -- 5.21168 5.22319 5.23027 5.24072 5.26683 Beta virt. eigenvalues -- 5.29783 5.30931 5.32883 5.33611 5.36781 Beta virt. eigenvalues -- 5.37972 5.41298 5.43306 5.46639 5.47346 Beta virt. eigenvalues -- 5.49937 5.51507 5.54425 5.55249 5.61317 Beta virt. eigenvalues -- 5.62624 5.65101 5.66840 5.68204 5.72083 Beta virt. eigenvalues -- 5.74418 5.77603 5.79487 5.85845 5.87096 Beta virt. eigenvalues -- 5.90009 5.92987 5.95060 5.97693 5.99470 Beta virt. eigenvalues -- 5.99586 6.00791 6.04111 6.05490 6.09848 Beta virt. eigenvalues -- 6.18476 6.22702 6.26169 6.26737 6.30845 Beta virt. eigenvalues -- 6.32189 6.38006 6.41509 6.44139 6.45150 Beta virt. eigenvalues -- 6.46389 6.51179 6.51415 6.57137 6.58512 Beta virt. eigenvalues -- 6.61444 6.63087 6.63697 6.65786 6.67723 Beta virt. eigenvalues -- 6.69692 6.72068 6.74977 6.76344 6.78949 Beta virt. eigenvalues -- 6.88418 6.91478 6.96774 6.97944 6.99499 Beta virt. eigenvalues -- 7.01897 7.05065 7.07548 7.08355 7.10345 Beta virt. eigenvalues -- 7.11546 7.13450 7.13801 7.15803 7.19251 Beta virt. eigenvalues -- 7.21599 7.32071 7.37709 7.41556 7.43341 Beta virt. eigenvalues -- 7.48783 7.50347 7.54253 7.63208 7.81207 Beta virt. eigenvalues -- 7.84153 7.96108 7.99330 8.10999 8.41777 Beta virt. eigenvalues -- 8.44004 8.63499 14.11177 14.82500 15.36884 Beta virt. eigenvalues -- 15.56161 17.27449 17.59568 17.70762 18.45900 Beta virt. eigenvalues -- 19.27025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.155930 0.354259 0.334951 0.484735 -0.247834 -0.093348 2 H 0.354259 0.377705 -0.006784 -0.013847 0.000967 0.006301 3 H 0.334951 -0.006784 0.373169 -0.005617 0.023801 -0.005797 4 H 0.484735 -0.013847 -0.005617 0.428924 -0.028318 -0.038640 5 C -0.247834 0.000967 0.023801 -0.028318 6.316500 0.100305 6 H -0.093348 0.006301 -0.005797 -0.038640 0.100305 0.777285 7 C -0.026401 -0.064381 -0.001025 -0.008661 -0.247152 -0.084653 8 H 0.014762 -0.002701 0.006137 0.000127 -0.073244 -0.074919 9 C -0.014536 0.018307 -0.027298 0.006390 0.147587 0.041245 10 H 0.013657 0.000101 -0.001121 0.000508 -0.003817 0.006069 11 H -0.007484 0.002372 -0.013804 -0.000219 -0.048974 -0.000087 12 C -0.005109 -0.003385 0.012280 -0.003238 -0.003688 0.004375 13 H -0.006765 -0.000213 0.004923 -0.003000 0.016828 -0.003509 14 H -0.000845 -0.000555 -0.000594 -0.000061 0.002926 0.001103 15 H -0.000417 0.000394 0.001044 -0.000141 -0.000508 -0.005574 16 O 0.021265 0.006111 -0.007747 -0.014989 -0.402675 0.038037 17 O -0.019974 -0.002416 0.003283 0.001276 -0.131958 -0.012029 18 H 0.014742 0.000739 -0.001305 0.000749 -0.002291 0.011121 19 O -0.004423 0.004757 0.000474 0.003503 0.031920 0.002232 20 O 0.011186 0.006205 0.000609 0.001140 0.004561 -0.006647 7 8 9 10 11 12 1 C -0.026401 0.014762 -0.014536 0.013657 -0.007484 -0.005109 2 H -0.064381 -0.002701 0.018307 0.000101 0.002372 -0.003385 3 H -0.001025 0.006137 -0.027298 -0.001121 -0.013804 0.012280 4 H -0.008661 0.000127 0.006390 0.000508 -0.000219 -0.003238 5 C -0.247152 -0.073244 0.147587 -0.003817 -0.048974 -0.003688 6 H -0.084653 -0.074919 0.041245 0.006069 -0.000087 0.004375 7 C 5.999005 0.427624 -0.298424 -0.145548 0.008738 0.041205 8 H 0.427624 0.589790 -0.169022 -0.037439 -0.003775 0.032139 9 C -0.298424 -0.169022 5.910736 0.482333 0.453418 -0.088428 10 H -0.145548 -0.037439 0.482333 0.613253 -0.070742 -0.095428 11 H 0.008738 -0.003775 0.453418 -0.070742 0.593100 -0.047154 12 C 0.041205 0.032139 -0.088428 -0.095428 -0.047154 5.871868 13 H -0.042137 -0.004860 0.025407 0.012861 -0.013038 0.307249 14 H 0.011960 0.000196 -0.077770 -0.012974 -0.014640 0.506326 15 H -0.000591 0.005682 0.022455 -0.013937 0.012122 0.373566 16 O 0.117793 0.020412 -0.020532 0.001434 0.002550 0.004807 17 O 0.081429 0.009833 -0.003102 -0.001694 -0.001836 0.002123 18 H -0.019007 -0.004502 0.009150 -0.000272 -0.001187 -0.000379 19 O -0.099886 -0.116601 -0.003824 0.023631 0.032752 0.004636 20 O -0.105362 0.030226 -0.015962 -0.004116 -0.008435 -0.004104 13 14 15 16 17 18 1 C -0.006765 -0.000845 -0.000417 0.021265 -0.019974 0.014742 2 H -0.000213 -0.000555 0.000394 0.006111 -0.002416 0.000739 3 H 0.004923 -0.000594 0.001044 -0.007747 0.003283 -0.001305 4 H -0.003000 -0.000061 -0.000141 -0.014989 0.001276 0.000749 5 C 0.016828 0.002926 -0.000508 -0.402675 -0.131958 -0.002291 6 H -0.003509 0.001103 -0.005574 0.038037 -0.012029 0.011121 7 C -0.042137 0.011960 -0.000591 0.117793 0.081429 -0.019007 8 H -0.004860 0.000196 0.005682 0.020412 0.009833 -0.004502 9 C 0.025407 -0.077770 0.022455 -0.020532 -0.003102 0.009150 10 H 0.012861 -0.012974 -0.013937 0.001434 -0.001694 -0.000272 11 H -0.013038 -0.014640 0.012122 0.002550 -0.001836 -0.001187 12 C 0.307249 0.506326 0.373566 0.004807 0.002123 -0.000379 13 H 0.413235 -0.024736 -0.005713 -0.000240 0.000569 -0.000340 14 H -0.024736 0.431534 -0.007093 0.000537 0.000066 0.000227 15 H -0.005713 -0.007093 0.363843 -0.000610 0.000121 -0.000163 16 O -0.000240 0.000537 -0.000610 8.870154 -0.281866 0.020163 17 O 0.000569 0.000066 0.000121 -0.281866 8.910905 0.059792 18 H -0.000340 0.000227 -0.000163 0.020163 0.059792 0.516306 19 O 0.002030 -0.001184 0.001143 0.014426 0.015790 0.010308 20 O 0.000162 0.000256 -0.001575 0.029713 -0.218987 0.056128 19 20 1 C -0.004423 0.011186 2 H 0.004757 0.006205 3 H 0.000474 0.000609 4 H 0.003503 0.001140 5 C 0.031920 0.004561 6 H 0.002232 -0.006647 7 C -0.099886 -0.105362 8 H -0.116601 0.030226 9 C -0.003824 -0.015962 10 H 0.023631 -0.004116 11 H 0.032752 -0.008435 12 C 0.004636 -0.004104 13 H 0.002030 0.000162 14 H -0.001184 0.000256 15 H 0.001143 -0.001575 16 O 0.014426 0.029713 17 O 0.015790 -0.218987 18 H 0.010308 0.056128 19 O 8.769671 -0.281049 20 O -0.281049 8.935335 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.004901 0.003604 -0.003454 0.001342 -0.008504 -0.000753 2 H 0.003604 0.001504 -0.002303 0.001175 -0.004924 -0.000909 3 H -0.003454 -0.002303 0.002471 -0.002334 0.006668 0.001777 4 H 0.001342 0.001175 -0.002334 0.003682 -0.007479 -0.000680 5 C -0.008504 -0.004924 0.006668 -0.007479 0.023675 0.007050 6 H -0.000753 -0.000909 0.001777 -0.000680 0.007050 -0.010477 7 C 0.005143 0.003052 -0.003964 0.004165 -0.022567 0.002558 8 H 0.000638 0.000078 -0.000070 0.000037 -0.000892 0.002538 9 C -0.000700 -0.000583 0.000920 0.000271 -0.007044 -0.002383 10 H 0.000070 -0.000145 0.000261 -0.000051 0.003634 0.000494 11 H 0.000251 0.000436 0.000220 0.000028 -0.002629 -0.000070 12 C -0.000331 -0.000078 -0.000397 -0.000022 0.001176 0.000069 13 H -0.000150 -0.000095 0.000134 -0.000163 0.001087 0.000123 14 H -0.000014 -0.000007 -0.000012 -0.000006 0.000474 0.000082 15 H -0.000263 0.000018 -0.000089 0.000059 -0.001380 -0.000519 16 O -0.002034 0.001419 -0.000981 0.003104 -0.000424 0.002100 17 O 0.003069 -0.002233 0.000624 -0.003434 0.009003 0.001855 18 H -0.002855 -0.000083 0.000075 -0.000131 -0.003958 -0.001660 19 O 0.004897 0.000115 -0.001002 0.000974 -0.011476 -0.000990 20 O -0.003630 -0.000539 0.000513 -0.001228 0.019219 0.000637 7 8 9 10 11 12 1 C 0.005143 0.000638 -0.000700 0.000070 0.000251 -0.000331 2 H 0.003052 0.000078 -0.000583 -0.000145 0.000436 -0.000078 3 H -0.003964 -0.000070 0.000920 0.000261 0.000220 -0.000397 4 H 0.004165 0.000037 0.000271 -0.000051 0.000028 -0.000022 5 C -0.022567 -0.000892 -0.007044 0.003634 -0.002629 0.001176 6 H 0.002558 0.002538 -0.002383 0.000494 -0.000070 0.000069 7 C 0.031179 -0.001291 0.017762 -0.027342 0.011987 -0.002433 8 H -0.001291 0.003995 0.004449 -0.000459 0.000167 -0.000908 9 C 0.017762 0.004449 -0.015934 -0.005143 -0.002631 0.003430 10 H -0.027342 -0.000459 -0.005143 0.025800 -0.006444 0.000545 11 H 0.011987 0.000167 -0.002631 -0.006444 -0.003862 0.004227 12 C -0.002433 -0.000908 0.003430 0.000545 0.004227 -0.003095 13 H -0.002800 -0.000212 0.001022 0.002053 -0.000704 -0.000829 14 H -0.000557 -0.000055 0.001545 -0.000977 0.000899 -0.001116 15 H 0.005010 -0.000217 0.000184 -0.003726 0.000924 -0.000160 16 O -0.017049 0.000151 0.002774 0.001158 -0.000362 -0.000273 17 O 0.007944 0.000201 0.001377 -0.000924 0.000669 -0.000170 18 H 0.007186 0.001702 -0.002980 -0.000522 0.000070 0.000223 19 O -0.011471 -0.001485 -0.002100 0.014387 -0.003643 0.000296 20 O -0.010973 -0.001888 0.005243 -0.000571 -0.000011 -0.000449 13 14 15 16 17 18 1 C -0.000150 -0.000014 -0.000263 -0.002034 0.003069 -0.002855 2 H -0.000095 -0.000007 0.000018 0.001419 -0.002233 -0.000083 3 H 0.000134 -0.000012 -0.000089 -0.000981 0.000624 0.000075 4 H -0.000163 -0.000006 0.000059 0.003104 -0.003434 -0.000131 5 C 0.001087 0.000474 -0.001380 -0.000424 0.009003 -0.003958 6 H 0.000123 0.000082 -0.000519 0.002100 0.001855 -0.001660 7 C -0.002800 -0.000557 0.005010 -0.017049 0.007944 0.007186 8 H -0.000212 -0.000055 -0.000217 0.000151 0.000201 0.001702 9 C 0.001022 0.001545 0.000184 0.002774 0.001377 -0.002980 10 H 0.002053 -0.000977 -0.003726 0.001158 -0.000924 -0.000522 11 H -0.000704 0.000899 0.000924 -0.000362 0.000669 0.000070 12 C -0.000829 -0.001116 -0.000160 -0.000273 -0.000170 0.000223 13 H 0.000995 0.000270 -0.001160 0.000150 -0.000264 0.000087 14 H 0.000270 -0.000666 0.000050 -0.000033 -0.000013 -0.000009 15 H -0.001160 0.000050 0.002750 -0.000204 0.000224 -0.000019 16 O 0.000150 -0.000033 -0.000204 0.209059 -0.064222 -0.007737 17 O -0.000264 -0.000013 0.000224 -0.064222 0.469266 0.041539 18 H 0.000087 -0.000009 -0.000019 -0.007737 0.041539 -0.138996 19 O 0.000487 -0.000027 -0.001045 -0.000022 0.011865 -0.006703 20 O -0.000073 0.000000 0.000047 0.017004 -0.084234 0.033043 19 20 1 C 0.004897 -0.003630 2 H 0.000115 -0.000539 3 H -0.001002 0.000513 4 H 0.000974 -0.001228 5 C -0.011476 0.019219 6 H -0.000990 0.000637 7 C -0.011471 -0.010973 8 H -0.001485 -0.001888 9 C -0.002100 0.005243 10 H 0.014387 -0.000571 11 H -0.003643 -0.000011 12 C 0.000296 -0.000449 13 H 0.000487 -0.000073 14 H -0.000027 0.000000 15 H -0.001045 0.000047 16 O -0.000022 0.017004 17 O 0.011865 -0.084234 18 H -0.006703 0.033043 19 O 0.207530 -0.062308 20 O -0.062308 0.494203 Mulliken charges and spin densities: 1 2 1 C -0.978353 0.001224 2 H 0.316060 -0.000499 3 H 0.310421 -0.000942 4 H 0.189381 -0.000691 5 C 0.545066 0.000709 6 H 0.337130 0.000840 7 C 0.455475 -0.004462 8 H 0.350133 0.006479 9 C -0.398130 -0.000523 10 H 0.233238 0.002097 11 H 0.126323 -0.000477 12 C -0.909661 -0.000296 13 H 0.321285 -0.000041 14 H 0.185321 -0.000174 15 H 0.255951 0.000483 16 O -0.418743 0.143576 17 O -0.411323 0.392140 18 H 0.330021 -0.081729 19 O -0.410309 0.138279 20 O -0.429286 0.404007 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.162491 -0.000908 5 C 0.882197 0.001549 7 C 0.805608 0.002017 9 C -0.038569 0.001097 12 C -0.147104 -0.000028 16 O -0.418743 0.143576 17 O -0.081303 0.310411 19 O -0.410309 0.138279 20 O -0.429286 0.404007 APT charges: 1 1 C 0.013320 2 H 0.013741 3 H 0.010289 4 H 0.019104 5 C 0.245127 6 H 0.022674 7 C 0.233504 8 H -0.032459 9 C 0.112451 10 H -0.002661 11 H -0.012985 12 C 0.048812 13 H -0.006485 14 H -0.007227 15 H -0.010045 16 O -0.306887 17 O 0.356556 18 H -0.756127 19 O -0.324223 20 O 0.383518 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056455 5 C 0.267801 7 C 0.201045 9 C 0.096806 12 C 0.025055 16 O -0.306887 17 O -0.399571 19 O -0.324223 20 O 0.383518 Electronic spatial extent (au): = 1267.9856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8650 Y= -1.4290 Z= -0.0050 Tot= 4.1208 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.4207 YY= -56.6458 ZZ= -55.1703 XY= -0.2887 XZ= 1.5224 YZ= -2.1344 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3418 YY= -0.5668 ZZ= 0.9086 XY= -0.2887 XZ= 1.5224 YZ= -2.1344 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6191 YYY= -4.1960 ZZZ= -1.0311 XYY= 0.0895 XXY= 7.5179 XXZ= 3.0639 XZZ= 3.3827 YZZ= 1.7007 YYZ= -1.6069 XYZ= -1.7385 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -939.6551 YYYY= -456.7630 ZZZZ= -196.8313 XXXY= 7.8938 XXXZ= -5.3644 YYYX= -12.2140 YYYZ= 1.7488 ZZZX= -0.0972 ZZZY= 3.6074 XXYY= -237.9923 XXZZ= -192.2280 YYZZ= -111.6113 XXYZ= -1.6493 YYXZ= 0.0259 ZZXY= 1.8356 N-N= 5.212185595953D+02 E-N=-2.208879566906D+03 KE= 4.949852015898D+02 Exact polarizability: 101.603 -11.238 111.981 -1.913 5.651 71.837 Approx polarizability: 100.402 -5.454 109.348 -2.348 8.406 84.898 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00262 2.94861 1.05214 0.98355 2 H(1) -0.00003 -0.15020 -0.05359 -0.05010 3 H(1) -0.00013 -0.56004 -0.19984 -0.18681 4 H(1) -0.00010 -0.45906 -0.16380 -0.15313 5 C(13) 0.00387 4.34571 1.55066 1.44957 6 H(1) -0.00040 -1.80476 -0.64398 -0.60200 7 C(13) 0.00397 4.46217 1.59221 1.48842 8 H(1) 0.00162 7.23025 2.57993 2.41175 9 C(13) -0.00173 -1.94693 -0.69471 -0.64943 10 H(1) 0.00043 1.90652 0.68029 0.63595 11 H(1) -0.00003 -0.15291 -0.05456 -0.05101 12 C(13) 0.00004 0.04429 0.01580 0.01477 13 H(1) 0.00007 0.32131 0.11465 0.10718 14 H(1) -0.00004 -0.19517 -0.06964 -0.06510 15 H(1) 0.00001 0.03436 0.01226 0.01146 16 O(17) 0.02094 -12.69422 -4.52961 -4.23434 17 O(17) -0.01756 10.64639 3.79890 3.55125 18 H(1) -0.02940 -131.39331 -46.88440 -43.82809 19 O(17) 0.02179 -13.21067 -4.71389 -4.40660 20 O(17) -0.01413 8.56334 3.05561 2.85642 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001595 0.000021 0.001574 2 Atom -0.002026 -0.000517 0.002542 3 Atom 0.001191 0.000049 -0.001239 4 Atom -0.001590 0.003013 -0.001423 5 Atom 0.003551 0.002291 -0.005842 6 Atom 0.007022 -0.001740 -0.005282 7 Atom 0.008371 -0.001831 -0.006540 8 Atom 0.003370 -0.003585 0.000215 9 Atom 0.004051 -0.000085 -0.003966 10 Atom 0.005638 -0.002483 -0.003155 11 Atom 0.003741 -0.001728 -0.002014 12 Atom 0.002157 -0.000695 -0.001463 13 Atom 0.001817 -0.000563 -0.001254 14 Atom 0.001561 -0.000685 -0.000875 15 Atom 0.001854 -0.001001 -0.000853 16 Atom -0.347981 0.641102 -0.293121 17 Atom -0.695121 1.364158 -0.669038 18 Atom -0.055527 0.162697 -0.107170 19 Atom -0.101592 0.357792 -0.256201 20 Atom -0.443210 1.135761 -0.692551 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004258 -0.005820 -0.007091 2 Atom 0.001355 -0.004781 -0.004151 3 Atom 0.002378 -0.002190 -0.001479 4 Atom 0.003486 -0.002328 -0.003720 5 Atom 0.005523 -0.004283 0.003248 6 Atom 0.004384 0.002348 0.001268 7 Atom -0.000610 0.003294 0.004510 8 Atom 0.000186 0.007958 0.002023 9 Atom 0.001016 0.000555 0.000204 10 Atom -0.000849 0.000012 0.000032 11 Atom 0.001618 -0.002547 -0.000621 12 Atom 0.000909 0.000242 0.000148 13 Atom 0.001153 0.000180 0.000153 14 Atom 0.000378 0.000078 0.000030 15 Atom 0.000458 0.001115 0.000300 16 Atom -0.176920 0.028950 -0.351885 17 Atom -0.656180 0.199021 -0.683555 18 Atom -0.105941 -0.011969 0.031597 19 Atom -0.455848 0.221749 -0.293904 20 Atom -0.973734 0.306475 -0.646602 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0067 -0.895 -0.319 -0.298 0.4113 0.5269 0.7438 1 C(13) Bbb -0.0051 -0.687 -0.245 -0.229 0.7790 -0.6269 0.0133 Bcc 0.0118 1.582 0.564 0.528 -0.4733 -0.5740 0.6682 Baa -0.0054 -2.877 -1.027 -0.960 0.7334 0.3108 0.6046 2 H(1) Bbb -0.0024 -1.258 -0.449 -0.420 -0.5174 0.8320 0.2000 Bcc 0.0077 4.135 1.475 1.379 -0.4409 -0.4595 0.7711 Baa -0.0025 -1.352 -0.482 -0.451 0.4736 0.0669 0.8782 3 H(1) Bbb -0.0018 -0.951 -0.339 -0.317 -0.5104 0.8335 0.2118 Bcc 0.0043 2.303 0.822 0.768 0.7178 0.5485 -0.4289 Baa -0.0038 -2.049 -0.731 -0.684 0.6735 0.0575 0.7369 4 H(1) Bbb -0.0033 -1.756 -0.627 -0.586 -0.5994 0.6259 0.4990 Bcc 0.0071 3.805 1.358 1.269 0.4326 0.7778 -0.4560 Baa -0.0098 -1.314 -0.469 -0.438 0.4287 -0.4121 0.8040 5 C(13) Bbb 0.0012 0.164 0.058 0.055 -0.4730 0.6558 0.5884 Bcc 0.0086 1.150 0.410 0.384 0.7697 0.6326 -0.0862 Baa -0.0058 -3.093 -1.104 -1.032 -0.1183 -0.1775 0.9770 6 H(1) Bbb -0.0035 -1.881 -0.671 -0.627 -0.4032 0.9077 0.1161 Bcc 0.0093 4.974 1.775 1.659 0.9074 0.3802 0.1789 Baa -0.0098 -1.317 -0.470 -0.439 -0.1709 -0.4944 0.8523 7 C(13) Bbb 0.0007 0.099 0.035 0.033 -0.1363 0.8685 0.4765 Bcc 0.0091 1.218 0.435 0.406 0.9758 0.0347 0.2158 Baa -0.0070 -3.714 -1.325 -1.239 -0.5532 -0.4055 0.7277 8 H(1) Bbb -0.0031 -1.651 -0.589 -0.551 -0.3353 0.9080 0.2511 Bcc 0.0101 5.365 1.915 1.790 0.7626 0.1051 0.6383 Baa -0.0040 -0.538 -0.192 -0.179 -0.0643 -0.0351 0.9973 9 C(13) Bbb -0.0003 -0.043 -0.015 -0.014 -0.2287 0.9733 0.0195 Bcc 0.0043 0.581 0.207 0.194 0.9714 0.2268 0.0706 Baa -0.0032 -1.684 -0.601 -0.562 -0.0067 -0.0552 0.9985 10 H(1) Bbb -0.0026 -1.370 -0.489 -0.457 0.1026 0.9932 0.0556 Bcc 0.0057 3.055 1.090 1.019 0.9947 -0.1028 0.0010 Baa -0.0030 -1.590 -0.567 -0.530 0.3526 0.0083 0.9357 11 H(1) Bbb -0.0022 -1.155 -0.412 -0.385 -0.2317 0.9696 0.0788 Bcc 0.0051 2.745 0.979 0.915 0.9066 0.2446 -0.3438 Baa -0.0015 -0.200 -0.071 -0.067 -0.0280 -0.1510 0.9881 12 C(13) Bbb -0.0009 -0.127 -0.045 -0.042 -0.2879 0.9479 0.1367 Bcc 0.0024 0.328 0.117 0.109 0.9573 0.2806 0.0701 Baa -0.0013 -0.688 -0.246 -0.230 0.0475 -0.2776 0.9595 13 H(1) Bbb -0.0010 -0.538 -0.192 -0.180 -0.3782 0.8841 0.2745 Bcc 0.0023 1.226 0.438 0.409 0.9245 0.3759 0.0630 Baa -0.0009 -0.470 -0.168 -0.157 -0.0117 -0.1291 0.9916 14 H(1) Bbb -0.0007 -0.398 -0.142 -0.133 -0.1645 0.9784 0.1255 Bcc 0.0016 0.867 0.309 0.289 0.9863 0.1617 0.0327 Baa -0.0013 -0.705 -0.251 -0.235 -0.2315 -0.4692 0.8522 15 H(1) Bbb -0.0010 -0.543 -0.194 -0.181 -0.2934 0.8689 0.3986 Bcc 0.0023 1.248 0.445 0.416 0.9275 0.1578 0.3388 Baa -0.4266 30.867 11.014 10.296 0.4803 0.3453 0.8063 16 O(17) Bbb -0.3599 26.039 9.291 8.686 0.8634 -0.0245 -0.5038 Bcc 0.7864 -56.906 -20.305 -18.982 -0.1542 0.9382 -0.3099 Baa -0.8864 64.142 22.888 21.396 0.9575 0.2873 0.0269 17 O(17) Bbb -0.8774 63.486 22.653 21.177 -0.1055 0.2617 0.9594 Bcc 1.7638 -127.628 -45.541 -42.572 -0.2686 0.9214 -0.2809 Baa -0.1108 -59.131 -21.099 -19.724 -0.0187 -0.1219 0.9924 18 H(1) Bbb -0.0984 -52.527 -18.743 -17.521 0.9274 0.3687 0.0628 Bcc 0.2093 111.658 39.842 37.245 -0.3735 0.9215 0.1061 Baa -0.4176 30.215 10.781 10.079 0.7059 0.1528 -0.6917 19 O(17) Bbb -0.3521 25.476 9.091 8.498 0.4994 0.5852 0.6389 Bcc 0.7696 -55.691 -19.872 -18.577 -0.5024 0.7964 -0.3368 Baa -0.9075 65.667 23.432 21.904 0.8756 0.4619 0.1410 20 O(17) Bbb -0.8974 64.932 23.169 21.659 -0.2496 0.1829 0.9509 Bcc 1.8049 -130.599 -46.601 -43.563 -0.4135 0.8679 -0.2754 --------------------------------------------------------------------------------- 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 ----2741.7052 -8.8912 -5.0557 -0.0011 -0.0010 -0.0006 Low frequencies --- 9.6123 99.9772 115.2252 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 10.5245764 30.2452797 5.6585877 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 -- -2741.7052 99.9761 115.2179 Red. masses -- 1.1283 3.3288 2.5602 Frc consts -- 4.9970 0.0196 0.0200 IR Inten -- 8900.7340 0.5381 0.2699 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.17 0.06 0.16 -0.02 -0.11 -0.04 2 1 -0.01 0.01 -0.01 0.22 0.14 0.07 -0.15 -0.10 0.04 3 1 0.00 0.00 -0.01 0.20 0.05 0.27 -0.03 -0.24 -0.15 4 1 0.00 -0.01 0.01 0.19 0.07 0.19 0.09 -0.05 -0.05 5 6 -0.02 0.00 0.00 0.01 -0.04 0.11 0.04 -0.04 0.00 6 1 0.02 -0.01 -0.01 -0.05 -0.11 0.21 0.08 -0.02 -0.06 7 6 0.01 0.01 0.01 -0.01 -0.05 0.07 -0.01 -0.05 0.01 8 1 -0.01 0.00 -0.01 0.01 -0.07 0.07 -0.10 -0.06 0.00 9 6 0.00 0.00 0.00 -0.04 -0.04 0.00 0.03 -0.08 0.11 10 1 0.01 0.00 0.00 0.04 -0.02 0.13 0.10 -0.06 0.34 11 1 0.00 0.00 0.00 -0.15 -0.19 -0.04 0.05 -0.30 0.05 12 6 0.00 0.00 0.00 -0.02 0.14 -0.22 -0.07 0.16 -0.02 13 1 0.00 0.00 0.00 -0.09 0.11 -0.35 -0.05 0.12 -0.39 14 1 0.00 0.00 0.00 -0.04 0.15 -0.29 -0.02 0.05 0.17 15 1 0.00 0.00 0.00 0.11 0.29 -0.18 -0.19 0.51 0.04 16 8 0.03 0.01 0.02 -0.06 -0.03 -0.04 0.07 0.00 0.07 17 8 -0.02 -0.04 -0.03 0.02 0.01 -0.16 0.01 0.06 0.10 18 1 -0.38 0.91 0.13 -0.04 0.00 -0.09 0.01 0.06 -0.03 19 8 -0.03 -0.02 0.01 -0.01 -0.05 0.07 0.01 0.01 -0.07 20 8 0.04 -0.02 -0.02 -0.05 0.00 0.03 -0.04 0.03 -0.15 4 5 6 A A A Frequencies -- 172.7164 205.8988 232.5737 Red. masses -- 1.9792 2.3677 1.6420 Frc consts -- 0.0348 0.0591 0.0523 IR Inten -- 0.1138 0.2318 0.3976 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.14 0.02 -0.10 0.01 0.00 0.06 0.00 -0.01 2 1 -0.30 0.39 0.07 -0.41 0.12 0.13 0.49 -0.22 -0.14 3 1 0.06 -0.21 -0.15 -0.11 -0.29 -0.21 0.09 0.36 0.26 4 1 0.43 0.32 0.19 0.20 0.16 0.06 -0.32 -0.19 -0.19 5 6 0.01 0.03 -0.04 -0.05 0.06 0.02 -0.01 0.04 0.02 6 1 0.03 -0.04 0.00 -0.08 0.11 0.01 -0.04 0.06 0.03 7 6 -0.03 0.01 -0.07 0.00 0.07 0.08 -0.02 0.04 0.02 8 1 -0.06 0.02 -0.06 -0.08 0.09 0.09 -0.08 0.01 0.00 9 6 -0.01 -0.05 0.00 0.01 -0.07 0.11 -0.02 -0.04 0.04 10 1 -0.02 -0.05 0.10 -0.10 -0.09 0.23 -0.08 -0.05 0.11 11 1 0.06 -0.12 -0.01 -0.01 -0.21 0.07 -0.02 -0.11 0.02 12 6 -0.06 0.00 0.03 0.17 -0.09 -0.09 0.03 -0.04 -0.04 13 1 0.04 -0.01 -0.18 0.18 -0.08 -0.08 0.19 -0.04 -0.26 14 1 -0.02 -0.15 0.24 0.09 -0.13 -0.30 0.03 -0.25 0.08 15 1 -0.26 0.18 0.06 0.38 -0.07 -0.08 -0.08 0.18 0.00 16 8 0.01 0.05 -0.05 -0.08 0.00 -0.01 -0.03 0.03 -0.01 17 8 0.01 -0.10 0.03 -0.05 -0.03 -0.02 -0.02 -0.08 0.05 18 1 0.02 -0.09 0.13 0.00 -0.02 -0.05 0.00 -0.07 0.09 19 8 -0.05 0.02 -0.05 0.06 0.07 0.02 -0.03 0.11 -0.04 20 8 0.05 -0.08 0.08 0.03 0.00 -0.08 0.04 -0.05 -0.01 7 8 9 A A A Frequencies -- 240.8031 298.6690 310.7835 Red. masses -- 1.5905 2.4545 4.1291 Frc consts -- 0.0543 0.1290 0.2350 IR Inten -- 0.6631 1.6472 1.7026 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.05 -0.03 -0.09 0.20 -0.01 0.11 -0.01 -0.01 2 1 0.08 -0.04 -0.02 0.13 0.17 -0.15 0.08 0.06 -0.04 3 1 0.14 -0.16 -0.01 -0.11 0.54 0.10 0.15 -0.13 0.06 4 1 0.20 0.01 -0.09 -0.38 0.03 0.11 0.23 0.06 -0.04 5 6 0.01 0.00 0.00 0.01 0.04 -0.09 -0.06 0.00 0.00 6 1 0.00 -0.01 0.01 0.07 0.00 -0.10 0.00 -0.05 0.00 7 6 -0.03 -0.01 0.02 -0.04 0.00 -0.01 -0.04 -0.01 0.06 8 1 -0.07 -0.05 0.00 -0.11 0.13 0.04 0.06 0.03 0.08 9 6 -0.02 0.01 0.03 -0.02 -0.09 0.09 -0.07 0.15 -0.07 10 1 0.02 0.02 0.03 -0.03 -0.09 0.23 -0.07 0.14 -0.29 11 1 -0.04 0.00 0.03 0.02 -0.21 0.05 -0.17 0.32 -0.02 12 6 -0.03 0.04 0.00 -0.03 0.00 -0.01 0.04 -0.03 -0.03 13 1 -0.34 0.04 0.39 -0.20 -0.02 0.11 0.37 0.00 -0.19 14 1 -0.07 0.43 -0.38 -0.05 0.19 -0.20 0.03 -0.38 0.16 15 1 0.35 -0.31 -0.06 0.19 -0.10 -0.02 -0.18 0.12 0.00 16 8 0.00 0.08 -0.02 0.07 0.04 0.00 -0.06 0.19 0.00 17 8 -0.02 -0.05 0.08 0.06 0.01 0.03 -0.08 0.00 0.13 18 1 0.01 -0.04 0.09 0.07 0.00 0.01 0.11 0.02 -0.01 19 8 -0.03 0.04 -0.04 0.05 -0.14 0.04 0.15 -0.21 0.08 20 8 0.01 -0.05 -0.03 -0.03 -0.06 -0.06 -0.03 -0.07 -0.17 10 11 12 A A A Frequencies -- 341.6689 398.0208 416.9933 Red. masses -- 5.3199 5.3892 4.0804 Frc consts -- 0.3659 0.5030 0.4180 IR Inten -- 5.8260 3.8802 2.5252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.11 0.03 -0.15 -0.07 0.15 -0.03 0.00 0.01 2 1 -0.29 -0.24 0.25 -0.11 -0.13 0.17 -0.06 0.05 -0.01 3 1 -0.20 -0.16 -0.22 -0.22 0.15 0.07 -0.06 0.08 -0.04 4 1 -0.12 -0.10 -0.02 -0.36 -0.19 0.26 -0.06 -0.02 0.12 5 6 0.06 0.07 0.13 -0.04 -0.12 0.09 0.02 -0.06 -0.03 6 1 0.14 0.10 0.04 0.03 -0.22 0.11 0.09 -0.11 -0.04 7 6 -0.07 0.03 0.11 0.01 -0.16 -0.08 -0.05 -0.06 -0.02 8 1 -0.05 -0.03 0.09 -0.01 -0.33 -0.15 -0.11 -0.10 -0.05 9 6 -0.16 0.06 -0.03 0.09 -0.08 0.01 0.08 0.16 0.10 10 1 -0.17 0.05 -0.20 0.13 -0.07 0.08 0.18 0.18 -0.04 11 1 -0.29 0.18 0.00 0.14 -0.13 0.00 0.10 0.27 0.13 12 6 -0.12 -0.04 -0.03 0.04 0.00 0.00 0.27 0.10 0.06 13 1 -0.04 -0.02 -0.02 -0.05 -0.01 -0.03 0.48 0.13 0.00 14 1 -0.13 -0.11 0.00 0.05 0.07 -0.01 0.18 -0.14 -0.07 15 1 -0.17 -0.04 -0.03 0.07 0.02 0.01 0.38 0.17 0.07 16 8 0.06 0.13 0.05 -0.12 0.32 -0.06 0.05 0.02 -0.03 17 8 0.33 -0.03 -0.16 -0.03 0.07 -0.03 0.06 -0.02 -0.02 18 1 0.13 -0.09 0.14 0.15 0.10 0.03 -0.10 -0.04 0.12 19 8 -0.02 0.08 0.02 0.04 -0.06 -0.17 -0.21 -0.03 -0.06 20 8 0.01 -0.16 -0.08 0.16 0.05 0.10 -0.18 -0.11 0.02 13 14 15 A A A Frequencies -- 508.4677 557.5756 688.8347 Red. masses -- 4.3789 3.1870 13.9628 Frc consts -- 0.6670 0.5838 3.9035 IR Inten -- 3.8227 2.6587 2.1168 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.06 0.01 -0.01 0.01 0.01 0.02 -0.04 2 1 0.17 0.00 -0.14 0.10 -0.20 0.09 -0.04 0.05 -0.03 3 1 0.18 -0.25 0.19 0.08 -0.21 0.10 -0.02 0.08 -0.11 4 1 0.23 0.10 -0.29 0.07 0.05 -0.34 -0.01 0.00 0.05 5 6 -0.15 0.03 -0.01 -0.07 0.15 0.09 0.09 -0.01 -0.02 6 1 0.01 -0.07 -0.06 -0.08 0.14 0.10 0.01 0.10 -0.04 7 6 -0.17 0.05 -0.13 0.06 0.11 -0.13 0.04 0.01 0.09 8 1 -0.31 0.02 -0.15 0.22 0.12 -0.11 0.00 -0.01 0.07 9 6 -0.14 0.09 0.11 0.17 -0.08 -0.11 0.01 -0.02 0.00 10 1 -0.21 0.07 0.22 0.09 -0.09 0.21 0.02 -0.02 -0.16 11 1 -0.02 -0.05 0.07 0.40 -0.31 -0.17 -0.10 0.12 0.03 12 6 0.03 -0.01 -0.01 0.04 0.01 0.02 -0.01 0.00 0.00 13 1 0.20 0.02 0.00 -0.12 -0.01 0.08 -0.07 -0.02 -0.04 14 1 -0.08 -0.19 -0.21 0.13 0.19 0.17 0.01 0.05 0.03 15 1 0.20 0.01 0.00 -0.10 -0.07 0.00 -0.03 0.03 0.00 16 8 -0.02 -0.08 0.19 -0.11 0.05 0.12 0.02 -0.09 0.04 17 8 0.10 0.09 -0.05 0.04 0.01 -0.03 -0.28 0.57 -0.06 18 1 0.11 0.05 -0.05 0.01 -0.04 0.09 -0.10 -0.04 -0.11 19 8 0.04 -0.13 -0.15 -0.05 -0.07 0.03 -0.03 0.11 -0.02 20 8 0.13 0.04 0.11 -0.10 -0.09 -0.03 0.19 -0.62 0.05 16 17 18 A A A Frequencies -- 711.4069 762.5277 842.9798 Red. masses -- 2.8789 1.8768 1.6091 Frc consts -- 0.8584 0.6430 0.6737 IR Inten -- 1.6758 4.1298 3.7440 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.14 0.03 0.08 -0.08 -0.03 -0.06 0.10 2 1 -0.09 -0.41 0.48 -0.05 -0.15 0.14 0.07 0.00 -0.01 3 1 -0.11 -0.02 -0.22 -0.04 0.06 -0.30 0.05 -0.16 0.29 4 1 -0.18 -0.14 -0.05 -0.06 0.06 -0.27 0.08 0.00 0.05 5 6 0.16 0.11 0.07 0.09 0.13 0.07 -0.09 0.00 -0.04 6 1 0.06 -0.03 0.26 -0.01 0.13 0.15 -0.07 0.01 -0.06 7 6 -0.03 0.13 -0.11 0.02 -0.07 0.05 -0.01 0.09 -0.06 8 1 -0.06 0.15 -0.11 -0.15 -0.13 0.01 -0.05 0.17 -0.02 9 6 -0.08 0.06 0.03 0.02 -0.07 0.04 0.02 -0.05 0.03 10 1 -0.15 0.05 0.29 0.07 -0.07 -0.48 -0.18 -0.12 -0.39 11 1 0.08 -0.16 -0.03 -0.12 0.41 0.17 0.13 0.37 0.14 12 6 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 -0.04 0.03 13 1 0.12 0.03 0.07 -0.18 -0.07 -0.22 -0.30 -0.12 -0.32 14 1 -0.08 -0.13 -0.10 0.01 0.12 -0.05 0.02 0.20 -0.09 15 1 0.04 -0.08 -0.01 0.12 0.23 0.07 0.19 0.34 0.11 16 8 0.08 -0.04 -0.13 -0.05 -0.02 0.04 0.06 0.00 -0.06 17 8 -0.09 0.00 0.03 -0.03 -0.02 -0.01 0.02 0.02 0.02 18 1 -0.03 0.02 -0.08 0.01 0.02 -0.05 0.00 -0.02 0.04 19 8 0.01 -0.10 -0.03 -0.01 -0.07 -0.07 0.01 0.00 0.02 20 8 -0.01 0.00 0.01 0.00 0.03 0.02 0.00 -0.01 -0.01 19 20 21 A A A Frequencies -- 903.6454 952.7052 971.7400 Red. masses -- 2.6960 1.8017 2.1659 Frc consts -- 1.2971 0.9635 1.2050 IR Inten -- 10.0153 8.4940 24.8460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.03 -0.03 0.01 -0.02 0.03 -0.11 0.02 2 1 0.09 -0.01 -0.05 0.04 0.08 -0.11 -0.07 0.26 -0.19 3 1 0.06 -0.20 0.29 0.03 -0.03 0.11 0.00 0.20 0.08 4 1 0.09 0.14 -0.24 0.06 0.06 -0.03 0.05 -0.17 0.59 5 6 -0.15 0.09 0.06 -0.03 0.01 0.04 0.09 0.03 -0.06 6 1 -0.29 0.29 0.03 -0.11 0.18 -0.03 0.07 0.34 -0.28 7 6 0.05 -0.02 0.17 0.17 -0.01 0.00 0.09 0.14 0.08 8 1 -0.11 -0.16 0.10 0.39 -0.13 -0.04 -0.04 0.11 0.06 9 6 0.02 -0.01 -0.02 0.02 0.07 0.08 0.00 0.02 0.02 10 1 0.12 0.02 0.04 0.14 0.10 0.14 -0.18 -0.02 0.02 11 1 -0.31 -0.16 -0.06 0.27 0.09 0.09 -0.15 0.00 0.02 12 6 0.04 0.02 -0.04 -0.15 -0.05 -0.01 0.01 -0.02 -0.03 13 1 0.02 0.04 0.20 0.12 -0.03 -0.15 -0.15 -0.04 0.00 14 1 0.15 0.06 0.27 -0.35 -0.37 -0.41 0.09 0.14 0.13 15 1 -0.29 -0.21 -0.10 0.24 0.03 0.02 -0.15 -0.03 -0.03 16 8 0.12 -0.03 -0.13 0.01 0.01 -0.02 -0.05 0.01 0.06 17 8 0.02 0.03 0.05 0.00 0.00 0.00 -0.02 -0.02 -0.03 18 1 0.01 0.01 -0.05 0.00 0.00 0.07 0.04 -0.03 0.05 19 8 -0.03 -0.07 -0.11 -0.01 -0.01 -0.04 -0.03 -0.08 -0.11 20 8 0.00 0.01 0.03 -0.03 -0.01 0.01 -0.03 0.01 0.02 22 23 24 A A A Frequencies -- 1023.9393 1048.9984 1060.9426 Red. masses -- 1.6853 1.1067 2.3067 Frc consts -- 1.0411 0.7175 1.5298 IR Inten -- 8.4484 64.7389 3.0162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.09 -0.01 -0.01 -0.01 0.04 0.02 0.02 2 1 0.13 -0.03 -0.04 0.01 0.05 -0.07 -0.04 -0.13 0.18 3 1 0.07 -0.21 0.40 0.00 0.01 0.02 -0.03 0.02 -0.19 4 1 0.13 0.08 -0.04 0.02 0.01 0.03 -0.09 -0.04 -0.07 5 6 0.09 0.10 -0.10 0.01 0.00 0.02 -0.04 -0.05 -0.05 6 1 0.17 0.20 -0.24 0.00 0.04 -0.01 -0.02 -0.27 0.11 7 6 -0.03 -0.07 -0.04 -0.01 0.00 0.00 -0.04 0.04 0.02 8 1 -0.30 0.14 0.03 0.06 -0.02 -0.01 -0.37 0.19 0.06 9 6 0.03 -0.05 0.01 -0.01 0.01 -0.01 0.18 0.11 0.12 10 1 0.43 0.05 -0.15 -0.08 -0.01 0.03 0.31 0.14 0.01 11 1 -0.13 0.09 0.05 0.06 -0.02 -0.02 0.10 0.19 0.15 12 6 -0.04 0.04 -0.02 0.00 -0.01 0.01 -0.07 -0.11 -0.15 13 1 0.26 0.10 0.14 -0.03 -0.02 -0.04 -0.23 -0.12 -0.03 14 1 -0.11 -0.22 -0.07 0.01 0.03 -0.01 0.03 0.01 0.11 15 1 0.01 -0.16 -0.06 0.03 0.04 0.02 -0.39 -0.24 -0.19 16 8 -0.01 0.01 0.03 -0.01 0.02 0.00 -0.02 0.00 0.00 17 8 -0.03 -0.02 -0.03 0.03 -0.02 0.04 0.03 0.01 0.02 18 1 0.00 0.00 -0.14 0.02 0.19 -0.96 -0.03 0.07 -0.08 19 8 0.01 0.02 0.03 0.00 0.02 0.00 0.02 0.02 -0.01 20 8 0.01 0.00 0.00 -0.02 -0.03 0.03 -0.04 -0.01 0.02 25 26 27 A A A Frequencies -- 1098.5286 1115.8811 1131.3514 Red. masses -- 2.5571 2.6577 4.2707 Frc consts -- 1.8181 1.9498 3.2207 IR Inten -- 12.4046 20.9941 32.6057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.07 0.01 0.02 -0.07 -0.07 -0.05 -0.03 -0.02 2 1 0.18 -0.12 -0.03 -0.11 0.28 -0.23 0.07 0.12 -0.20 3 1 0.05 -0.26 0.20 -0.01 0.23 -0.01 0.03 -0.03 0.21 4 1 0.08 0.20 -0.43 0.03 -0.10 0.37 0.12 0.06 0.06 5 6 0.05 -0.08 0.01 -0.05 0.10 0.15 0.09 0.05 0.03 6 1 0.37 -0.28 -0.08 0.04 0.29 -0.07 -0.07 0.20 0.03 7 6 0.07 0.01 0.02 -0.19 -0.04 0.00 -0.06 -0.09 -0.08 8 1 0.16 0.02 0.03 -0.15 -0.33 -0.11 0.03 -0.27 -0.15 9 6 -0.04 0.06 0.04 0.09 0.04 -0.04 -0.04 0.03 0.02 10 1 -0.28 0.00 0.09 0.18 0.07 0.09 -0.17 -0.01 0.03 11 1 -0.09 -0.04 0.02 0.44 0.01 -0.04 -0.07 -0.05 0.00 12 6 0.03 -0.04 -0.02 -0.02 -0.05 -0.02 0.04 -0.02 -0.01 13 1 -0.20 -0.08 -0.05 -0.07 -0.06 -0.11 -0.11 -0.03 0.00 14 1 0.11 0.19 0.11 -0.01 0.03 -0.05 0.10 0.13 0.09 15 1 -0.12 0.04 -0.01 0.01 0.03 0.00 -0.08 0.03 0.00 16 8 0.13 0.08 0.10 0.15 0.02 0.03 -0.07 -0.04 -0.06 17 8 -0.14 -0.08 -0.12 -0.10 -0.04 -0.07 0.05 0.02 0.04 18 1 0.01 -0.15 -0.08 0.01 -0.16 -0.02 -0.26 0.39 0.44 19 8 0.03 0.01 -0.04 0.03 0.01 0.04 0.30 0.10 -0.08 20 8 -0.05 -0.01 0.03 0.01 0.01 0.00 -0.23 -0.07 0.12 28 29 30 A A A Frequencies -- 1144.3835 1184.0977 1204.0031 Red. masses -- 2.7365 2.2083 2.3281 Frc consts -- 2.1115 1.8243 1.9884 IR Inten -- 7.2405 1.0111 10.1731 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.01 -0.06 -0.03 -0.11 -0.07 0.02 -0.04 2 1 -0.18 -0.08 0.26 0.03 0.27 -0.39 0.11 0.05 -0.19 3 1 -0.06 0.16 -0.36 0.01 0.07 0.12 0.02 -0.09 0.14 4 1 -0.19 -0.17 0.14 0.14 0.05 0.06 0.10 0.11 -0.13 5 6 -0.17 -0.02 -0.03 0.04 -0.06 0.18 0.09 -0.08 0.05 6 1 -0.13 -0.11 0.01 0.01 -0.22 0.34 0.19 -0.32 0.16 7 6 0.05 0.07 0.02 0.04 0.11 -0.12 -0.08 0.11 0.16 8 1 -0.07 0.20 0.06 -0.10 0.09 -0.13 -0.40 0.25 0.20 9 6 0.00 -0.13 -0.04 0.00 -0.09 0.10 0.08 -0.02 -0.15 10 1 0.17 -0.09 -0.22 0.04 -0.09 -0.25 0.04 -0.02 0.05 11 1 -0.20 0.05 0.00 -0.26 0.20 0.17 0.26 -0.07 -0.16 12 6 -0.03 0.09 0.04 0.00 0.07 -0.05 -0.06 0.01 0.07 13 1 0.33 0.15 0.13 0.15 0.12 0.22 0.15 0.02 -0.14 14 1 -0.15 -0.26 -0.10 0.01 -0.13 0.12 -0.17 -0.09 -0.21 15 1 0.17 -0.09 0.01 -0.15 -0.24 -0.12 0.28 0.09 0.09 16 8 0.09 0.04 0.07 0.01 0.01 -0.03 -0.03 -0.01 -0.03 17 8 -0.04 -0.03 -0.05 -0.01 0.00 0.01 0.01 0.01 0.02 18 1 -0.02 -0.02 -0.13 0.02 -0.03 -0.02 -0.01 0.05 0.10 19 8 0.11 0.04 -0.08 -0.01 -0.01 0.03 0.02 -0.03 -0.07 20 8 -0.11 -0.03 0.07 0.00 0.00 -0.01 -0.02 0.00 0.02 31 32 33 A A A Frequencies -- 1287.0656 1326.5363 1356.1113 Red. masses -- 1.2882 1.2099 1.2969 Frc consts -- 1.2573 1.2544 1.4052 IR Inten -- 0.2806 2.5118 0.8061 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.01 -0.03 -0.02 0.02 0.03 0.02 2 1 0.03 -0.07 0.07 -0.03 0.04 -0.05 0.01 0.00 0.05 3 1 0.01 -0.06 -0.01 0.01 0.05 0.08 -0.02 -0.01 -0.12 4 1 -0.02 0.02 -0.04 0.04 -0.02 0.10 -0.06 0.01 -0.15 5 6 0.01 -0.01 -0.02 -0.01 0.07 -0.01 -0.03 -0.05 0.07 6 1 0.13 0.06 -0.17 0.12 -0.31 0.19 0.53 0.13 -0.54 7 6 -0.07 0.01 0.06 -0.06 -0.02 0.02 -0.05 0.09 -0.01 8 1 0.33 -0.14 0.02 0.61 0.37 0.22 0.22 -0.24 -0.14 9 6 0.01 -0.06 0.03 -0.06 -0.02 0.01 0.02 -0.02 0.01 10 1 -0.39 -0.17 -0.15 0.45 0.11 0.02 0.31 0.06 -0.01 11 1 0.56 0.25 0.12 0.05 0.05 0.04 -0.31 -0.02 0.01 12 6 -0.01 0.07 -0.07 0.02 -0.03 -0.01 -0.01 -0.02 0.01 13 1 0.15 0.13 0.21 -0.04 -0.03 0.03 0.03 -0.02 -0.05 14 1 0.01 -0.12 0.12 0.08 0.09 0.08 0.01 0.07 0.00 15 1 -0.09 -0.21 -0.12 0.00 0.07 0.01 0.06 0.04 0.03 16 8 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.03 -0.02 -0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 18 1 -0.01 0.02 0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 19 8 0.00 -0.01 -0.02 0.00 0.00 -0.05 0.01 -0.01 0.00 20 8 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1374.7954 1394.6228 1403.9622 Red. masses -- 1.4221 1.3335 1.5401 Frc consts -- 1.5837 1.5282 1.7886 IR Inten -- 1.0892 9.1050 0.3212 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.01 -0.03 0.05 0.02 -0.05 0.03 2 1 0.10 0.03 -0.05 0.02 0.21 -0.14 -0.09 0.19 -0.08 3 1 -0.04 -0.06 -0.18 -0.10 0.15 -0.22 -0.07 0.22 -0.10 4 1 -0.04 0.04 -0.17 0.03 0.02 -0.24 0.04 0.00 -0.17 5 6 0.04 -0.13 0.05 -0.01 0.00 0.06 -0.07 0.07 0.04 6 1 -0.35 0.53 -0.14 0.06 0.19 -0.15 0.52 -0.25 -0.19 7 6 -0.01 0.01 -0.02 -0.04 -0.09 -0.03 0.13 -0.06 0.00 8 1 -0.10 0.33 0.11 0.16 0.57 0.26 -0.44 0.14 0.06 9 6 -0.10 -0.03 -0.01 0.09 0.04 0.01 -0.10 0.00 -0.02 10 1 0.37 0.11 0.06 -0.38 -0.10 -0.06 -0.01 0.03 0.09 11 1 0.34 0.12 0.03 -0.24 -0.11 -0.03 0.41 0.11 0.02 12 6 0.04 -0.01 -0.02 -0.01 0.02 0.02 0.01 0.00 -0.02 13 1 -0.07 -0.01 0.08 -0.02 0.00 -0.12 0.03 0.02 0.09 14 1 0.07 0.04 0.06 -0.07 -0.09 -0.08 0.06 0.09 0.06 15 1 -0.06 0.08 0.00 -0.01 -0.14 -0.02 -0.04 0.06 -0.01 16 8 0.01 0.02 0.01 0.00 -0.01 -0.01 -0.02 -0.02 -0.03 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 18 1 0.01 0.01 0.02 -0.03 0.01 0.02 -0.03 -0.02 0.00 19 8 0.01 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.01 0.01 20 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 37 38 39 A A A Frequencies -- 1427.5255 1431.1643 1492.0368 Red. masses -- 1.3276 1.2543 1.0527 Frc consts -- 1.5940 1.5137 1.3808 IR Inten -- 17.6915 6.1258 9.4403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.10 -0.01 -0.03 0.06 -0.01 -0.03 -0.02 2 1 0.17 0.27 -0.28 0.06 0.18 -0.16 -0.20 -0.22 0.27 3 1 -0.19 0.17 -0.35 -0.11 0.11 -0.20 -0.03 0.54 0.23 4 1 0.14 0.08 -0.35 0.06 0.04 -0.23 0.42 0.22 -0.13 5 6 0.02 0.02 -0.07 0.01 0.00 -0.03 0.00 -0.03 -0.01 6 1 -0.11 -0.13 0.16 -0.16 0.00 0.11 -0.06 0.08 -0.04 7 6 -0.02 0.05 0.03 -0.01 0.01 0.00 -0.01 0.00 0.00 8 1 0.09 -0.33 -0.13 0.03 -0.12 -0.05 0.02 0.00 0.00 9 6 -0.02 -0.02 -0.01 0.03 0.01 0.00 0.01 -0.02 -0.03 10 1 0.14 0.02 0.05 -0.05 -0.01 0.03 -0.02 -0.01 0.31 11 1 0.02 0.07 0.02 -0.09 0.00 0.00 -0.10 0.29 0.07 12 6 0.05 0.04 0.03 -0.09 -0.06 -0.06 0.00 0.00 0.00 13 1 -0.24 -0.04 -0.17 0.37 0.06 0.27 0.02 0.00 -0.08 14 1 -0.08 -0.18 -0.18 0.14 0.26 0.38 0.02 0.03 0.03 15 1 -0.21 -0.19 -0.03 0.44 0.29 0.05 0.03 -0.08 -0.01 16 8 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.03 -0.01 -0.01 0.01 0.00 0.00 -0.13 -0.04 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.0008 1503.7072 1509.8618 Red. masses -- 1.0396 1.0548 1.0430 Frc consts -- 1.3763 1.4052 1.4008 IR Inten -- 78.4684 15.4384 3.2334 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.03 -0.02 0.00 -0.04 0.00 0.00 2 1 -0.17 0.06 0.06 -0.39 0.25 0.08 0.33 -0.32 0.00 3 1 0.03 0.09 0.12 0.08 0.09 0.26 -0.12 0.18 -0.22 4 1 -0.03 -0.01 -0.12 -0.17 -0.07 -0.32 0.37 0.18 0.23 5 6 0.00 -0.01 0.00 0.02 -0.02 -0.01 -0.02 0.00 0.01 6 1 -0.01 0.01 0.00 -0.06 0.01 0.03 0.05 -0.01 -0.05 7 6 -0.01 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.04 -0.04 -0.01 0.00 0.02 0.01 9 6 0.00 0.00 0.00 0.02 0.00 0.01 0.01 0.01 0.01 10 1 -0.01 0.00 0.03 -0.02 -0.02 -0.14 -0.02 -0.01 -0.20 11 1 -0.01 0.03 0.01 0.01 -0.11 -0.03 0.02 -0.20 -0.05 12 6 0.00 0.00 0.00 0.02 -0.02 -0.01 0.02 -0.02 -0.01 13 1 0.01 0.00 0.03 0.03 0.03 0.35 -0.04 0.02 0.37 14 1 -0.01 0.01 -0.04 -0.09 0.00 -0.32 -0.08 -0.08 -0.20 15 1 -0.04 0.03 0.00 -0.31 0.36 0.07 -0.19 0.36 0.06 16 8 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.88 0.36 0.08 -0.21 -0.08 -0.02 0.11 0.04 0.01 19 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1513.9467 1522.5201 3051.5736 Red. masses -- 1.0417 1.0839 1.0373 Frc consts -- 1.4067 1.4803 5.6913 IR Inten -- 4.9922 8.6457 15.5707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.14 -0.02 -0.07 0.09 0.04 -0.08 0.00 0.00 0.00 3 1 -0.02 -0.13 -0.12 0.02 -0.21 -0.07 0.01 0.00 0.00 4 1 -0.04 -0.02 0.11 -0.14 -0.08 0.09 0.00 0.00 0.00 5 6 -0.01 0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 6 1 -0.03 -0.01 0.03 0.05 -0.02 -0.01 -0.02 -0.02 -0.03 7 6 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 8 1 0.02 0.02 0.01 -0.01 0.03 0.02 0.00 0.00 0.00 9 6 0.01 -0.03 -0.01 0.04 -0.03 -0.06 0.00 0.00 0.00 10 1 -0.06 -0.03 0.23 -0.10 -0.03 0.51 0.01 -0.04 0.00 11 1 -0.06 0.27 0.08 -0.21 0.46 0.09 0.00 0.02 -0.06 12 6 0.00 -0.03 0.03 0.02 0.00 -0.02 -0.02 -0.03 -0.03 13 1 0.49 0.05 -0.11 -0.27 -0.01 0.32 -0.10 0.58 -0.08 14 1 -0.02 0.50 -0.36 -0.05 -0.31 0.01 0.41 -0.10 -0.15 15 1 -0.39 -0.03 0.00 0.04 0.27 0.04 -0.03 -0.15 0.64 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 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 -- 3060.8610 3069.5177 3072.9960 Red. masses -- 1.0838 1.0576 1.0399 Frc consts -- 5.9827 5.8708 5.7859 IR Inten -- 9.7545 11.0825 12.6617 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.03 0.04 2 1 0.02 0.02 0.02 -0.09 -0.10 -0.13 -0.22 -0.25 -0.31 3 1 -0.03 -0.01 0.01 0.26 0.04 -0.08 0.56 0.09 -0.18 4 1 0.01 -0.03 0.00 -0.10 0.19 0.03 -0.25 0.46 0.06 5 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.08 -0.07 -0.09 -0.04 -0.04 -0.05 -0.03 -0.03 -0.03 7 6 0.00 0.03 -0.07 0.00 0.01 -0.02 0.00 0.00 0.00 8 1 -0.05 -0.37 0.87 -0.01 -0.08 0.19 0.00 0.01 -0.04 9 6 0.00 0.00 0.02 0.01 -0.03 -0.05 -0.01 0.02 0.02 10 1 0.01 -0.03 0.01 -0.15 0.58 -0.04 0.07 -0.28 0.02 11 1 0.00 0.07 -0.26 0.00 -0.19 0.62 0.00 0.08 -0.25 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.02 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 14 1 -0.03 0.01 0.01 0.09 -0.02 -0.04 -0.05 0.01 0.02 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 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 -- 3093.4623 3105.3047 3126.5431 Red. masses -- 1.0860 1.1013 1.1033 Frc consts -- 6.1233 6.2570 6.3541 IR Inten -- 13.1746 1.8660 37.0903 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 2 1 -0.06 -0.07 -0.09 0.00 0.00 0.00 -0.02 -0.02 -0.03 3 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.04 -0.01 0.01 4 1 -0.01 0.02 0.00 -0.02 0.04 0.00 -0.02 0.04 0.00 5 6 -0.04 -0.04 -0.05 0.01 0.01 0.01 0.00 0.00 0.00 6 1 0.52 0.49 0.63 -0.12 -0.11 -0.14 0.02 0.02 0.03 7 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 8 1 0.00 -0.05 0.11 0.01 0.07 -0.15 0.01 0.03 -0.07 9 6 0.00 -0.01 0.01 0.01 -0.06 0.04 0.01 -0.04 0.03 10 1 -0.03 0.13 0.00 -0.15 0.55 -0.02 -0.11 0.42 -0.01 11 1 0.00 0.02 -0.09 0.01 0.13 -0.48 0.00 0.11 -0.40 12 6 -0.01 0.01 -0.01 0.00 0.04 -0.03 0.00 -0.05 0.05 13 1 0.02 -0.12 0.01 0.08 -0.44 0.05 -0.09 0.53 -0.05 14 1 0.06 -0.01 -0.02 -0.01 0.01 -0.01 0.11 -0.03 -0.03 15 1 -0.01 -0.03 0.13 -0.02 -0.08 0.37 0.02 0.11 -0.55 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 -- 3135.2890 3146.7058 3165.3612 Red. masses -- 1.1008 1.1016 1.1030 Frc consts -- 6.3753 6.4268 6.5111 IR Inten -- 23.9709 9.6751 5.8762 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 0.03 0.01 -0.03 -0.07 -0.05 2 1 0.01 0.01 0.01 0.07 0.11 0.14 0.40 0.44 0.59 3 1 0.01 0.00 0.00 0.67 0.13 -0.22 0.20 0.02 -0.07 4 1 0.00 0.00 0.00 0.29 -0.58 -0.07 -0.23 0.42 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 -0.03 -0.03 -0.03 0.02 0.02 0.02 0.05 0.05 0.07 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.13 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 11 1 0.00 0.01 -0.02 0.00 0.02 -0.06 0.00 0.00 -0.01 12 6 -0.07 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.05 -0.36 0.05 0.00 0.03 0.00 0.00 0.01 0.00 14 1 0.81 -0.17 -0.28 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 0.00 0.07 -0.26 0.00 0.00 -0.02 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 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 768.151971416.406361820.98995 X 0.99989 0.00635 0.01339 Y -0.00572 0.99890 -0.04650 Z -0.01367 0.04641 0.99883 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11276 0.06115 0.04756 Rotational constants (GHZ): 2.34946 1.27417 0.99108 1 imaginary frequencies ignored. Zero-point vibrational energy 423572.6 (Joules/Mol) 101.23627 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.84 165.77 248.50 296.24 334.62 (Kelvin) 346.46 429.72 447.15 491.58 572.66 599.96 731.57 802.23 991.08 1023.55 1097.11 1212.86 1300.14 1370.73 1398.12 1473.22 1509.27 1526.46 1580.54 1605.50 1627.76 1646.51 1703.65 1732.29 1851.80 1908.59 1951.14 1978.02 2006.55 2019.99 2053.89 2059.12 2146.71 2156.73 2163.50 2172.35 2178.23 2190.56 4390.53 4403.89 4416.35 4421.35 4450.80 4467.84 4498.39 4510.98 4527.40 4554.24 Zero-point correction= 0.161330 (Hartree/Particle) Thermal correction to Energy= 0.170813 Thermal correction to Enthalpy= 0.171757 Thermal correction to Gibbs Free Energy= 0.126606 Sum of electronic and zero-point Energies= -497.669443 Sum of electronic and thermal Energies= -497.659961 Sum of electronic and thermal Enthalpies= -497.659017 Sum of electronic and thermal Free Energies= -497.704167 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.187 35.429 95.027 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.073 Vibrational 105.409 29.467 23.962 Vibration 1 0.604 1.949 3.455 Vibration 2 0.608 1.937 3.179 Vibration 3 0.626 1.876 2.406 Vibration 4 0.640 1.831 2.080 Vibration 5 0.653 1.791 1.859 Vibration 6 0.658 1.778 1.797 Vibration 7 0.692 1.676 1.424 Vibration 8 0.700 1.653 1.358 Vibration 9 0.721 1.592 1.204 Vibration 10 0.764 1.474 0.970 Vibration 11 0.780 1.433 0.902 Vibration 12 0.864 1.231 0.637 Vibration 13 0.913 1.123 0.529 Q Log10(Q) Ln(Q) Total Bot 0.582353D-58 -58.234814 -134.090614 Total V=0 0.937128D+16 15.971799 36.776426 Vib (Bot) 0.936625D-72 -72.028434 -165.851599 Vib (Bot) 1 0.205278D+01 0.312342 0.719194 Vib (Bot) 2 0.177559D+01 0.249342 0.574132 Vib (Bot) 3 0.116576D+01 0.066610 0.153374 Vib (Bot) 4 0.966202D+00 -0.014932 -0.034382 Vib (Bot) 5 0.845907D+00 -0.072678 -0.167346 Vib (Bot) 6 0.813981D+00 -0.089386 -0.205819 Vib (Bot) 7 0.637224D+00 -0.195708 -0.450634 Vib (Bot) 8 0.608163D+00 -0.215980 -0.497313 Vib (Bot) 9 0.542891D+00 -0.265288 -0.610847 Vib (Bot) 10 0.448455D+00 -0.348282 -0.801948 Vib (Bot) 11 0.422050D+00 -0.374636 -0.862631 Vib (Bot) 12 0.320795D+00 -0.493772 -1.136953 Vib (Bot) 13 0.279405D+00 -0.553766 -1.275094 Vib (V=0) 0.150723D+03 2.178178 5.015441 Vib (V=0) 1 0.261279D+01 0.417105 0.960420 Vib (V=0) 2 0.234464D+01 0.370077 0.852134 Vib (V=0) 3 0.176846D+01 0.247596 0.570111 Vib (V=0) 4 0.158791D+01 0.200826 0.462418 Vib (V=0) 5 0.148263D+01 0.171032 0.393816 Vib (V=0) 6 0.145528D+01 0.162947 0.375200 Vib (V=0) 7 0.130997D+01 0.117262 0.270006 Vib (V=0) 8 0.128731D+01 0.109684 0.252557 Vib (V=0) 9 0.123806D+01 0.092741 0.213544 Vib (V=0) 10 0.117165D+01 0.068797 0.158412 Vib (V=0) 11 0.115431D+01 0.062324 0.143506 Vib (V=0) 12 0.109406D+01 0.039042 0.089897 Vib (V=0) 13 0.107277D+01 0.030507 0.070245 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.503869D+06 5.702318 13.130072 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000142 -0.000003071 0.000001376 2 1 0.000001670 -0.000000120 0.000000063 3 1 0.000005068 0.000000117 0.000003398 4 1 -0.000001315 -0.000000601 0.000000786 5 6 -0.000006771 -0.000000760 0.000000909 6 1 0.000005691 0.000000441 -0.000003659 7 6 -0.000001534 -0.000002519 -0.000000543 8 1 -0.000002879 0.000002771 0.000000538 9 6 -0.000000371 -0.000000398 0.000001970 10 1 -0.000000528 -0.000000096 -0.000006066 11 1 -0.000000220 0.000006643 0.000000898 12 6 -0.000002204 -0.000002840 0.000000505 13 1 -0.000003383 0.000002508 -0.000002871 14 1 0.000000022 -0.000000829 0.000001075 15 1 -0.000001520 0.000000591 0.000000136 16 8 0.000010922 0.000000730 0.000007304 17 8 -0.000006402 -0.000003238 0.000000214 18 1 0.000000002 0.000003048 -0.000010126 19 8 0.000006195 0.000001306 -0.000002837 20 8 -0.000002587 -0.000003685 0.000006931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010922 RMS 0.000003548 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015170 RMS 0.000003839 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 --- -0.19741 0.00196 0.00212 0.00243 0.00444 Eigenvalues --- 0.00887 0.01760 0.02450 0.03602 0.03810 Eigenvalues --- 0.03931 0.04167 0.04454 0.04515 0.04609 Eigenvalues --- 0.04670 0.05552 0.06132 0.06484 0.07147 Eigenvalues --- 0.07586 0.08033 0.11144 0.12247 0.12437 Eigenvalues --- 0.12786 0.13359 0.14344 0.15160 0.15656 Eigenvalues --- 0.16262 0.19656 0.21196 0.21846 0.23185 Eigenvalues --- 0.25065 0.26042 0.26638 0.27419 0.28662 Eigenvalues --- 0.29986 0.31647 0.33209 0.33579 0.33738 Eigenvalues --- 0.33983 0.34136 0.34349 0.34524 0.34691 Eigenvalues --- 0.34853 0.34965 0.35286 0.42013 Eigenvectors required to have negative eigenvalues: R19 R18 R17 R20 R10 1 0.64995 -0.64198 0.25653 -0.25618 0.07661 R7 D21 D31 A32 A14 1 -0.06653 0.05157 -0.04731 -0.04143 0.04100 Angle between quadratic step and forces= 77.05 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025169 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05407 0.00000 0.00000 0.00000 0.00000 2.05407 R2 2.05861 0.00000 0.00000 -0.00001 -0.00001 2.05860 R3 2.05615 0.00000 0.00000 0.00000 0.00000 2.05615 R4 2.86383 0.00001 0.00000 0.00000 0.00000 2.86383 R5 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 R6 2.88448 0.00001 0.00000 0.00001 0.00001 2.88450 R7 2.74121 0.00000 0.00000 0.00004 0.00004 2.74124 R8 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R9 2.87207 0.00001 0.00000 0.00002 0.00002 2.87209 R10 2.73142 0.00000 0.00000 0.00002 0.00002 2.73144 R11 2.06032 0.00000 0.00000 0.00000 0.00000 2.06032 R12 2.06199 0.00000 0.00000 0.00000 0.00000 2.06199 R13 2.88025 0.00001 0.00000 0.00001 0.00001 2.88025 R14 2.06054 0.00000 0.00000 -0.00001 -0.00001 2.06053 R15 2.05714 0.00000 0.00000 0.00000 0.00000 2.05714 R16 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R17 2.56924 -0.00001 0.00000 -0.00002 -0.00002 2.56922 R18 2.21183 0.00000 0.00000 0.00000 0.00000 2.21183 R19 2.23305 0.00000 0.00000 -0.00001 -0.00001 2.23303 R20 2.56833 0.00000 0.00000 -0.00002 -0.00002 2.56831 A1 1.89747 0.00000 0.00000 -0.00001 -0.00001 1.89746 A2 1.89972 0.00000 0.00000 0.00000 0.00000 1.89972 A3 1.94435 0.00000 0.00000 -0.00004 -0.00004 1.94431 A4 1.89033 0.00000 0.00000 0.00000 0.00000 1.89032 A5 1.91659 0.00001 0.00000 0.00007 0.00007 1.91666 A6 1.91446 0.00000 0.00000 -0.00001 -0.00001 1.91444 A7 1.92333 0.00000 0.00000 0.00005 0.00005 1.92337 A8 2.01748 0.00001 0.00000 0.00006 0.00006 2.01754 A9 1.94688 -0.00001 0.00000 -0.00007 -0.00007 1.94680 A10 1.87128 0.00000 0.00000 0.00000 0.00000 1.87129 A11 1.76288 0.00000 0.00000 -0.00005 -0.00005 1.76283 A12 1.92337 0.00000 0.00000 0.00000 0.00000 1.92337 A13 1.89223 0.00000 0.00000 0.00000 0.00000 1.89224 A14 1.99377 0.00002 0.00000 0.00009 0.00009 1.99387 A15 1.94551 -0.00001 0.00000 -0.00002 -0.00002 1.94549 A16 1.92943 -0.00001 0.00000 -0.00004 -0.00004 1.92938 A17 1.86120 0.00000 0.00000 -0.00001 -0.00001 1.86118 A18 1.83728 0.00000 0.00000 -0.00003 -0.00003 1.83725 A19 1.86806 0.00000 0.00000 -0.00005 -0.00005 1.86801 A20 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A21 1.98162 0.00001 0.00000 0.00007 0.00007 1.98170 A22 1.85949 0.00000 0.00000 -0.00001 -0.00001 1.85949 A23 1.91850 -0.00001 0.00000 -0.00007 -0.00007 1.91843 A24 1.92559 0.00000 0.00000 0.00005 0.00005 1.92564 A25 1.95509 0.00001 0.00000 0.00006 0.00006 1.95515 A26 1.92499 0.00000 0.00000 -0.00003 -0.00003 1.92497 A27 1.94221 0.00000 0.00000 -0.00001 -0.00001 1.94220 A28 1.87416 0.00000 0.00000 -0.00001 -0.00001 1.87415 A29 1.88341 0.00000 0.00000 0.00000 0.00000 1.88341 A30 1.88097 0.00000 0.00000 -0.00001 -0.00001 1.88097 A31 1.93983 0.00000 0.00000 0.00002 0.00002 1.93985 A32 1.80679 0.00000 0.00000 -0.00001 -0.00001 1.80678 A33 2.79885 0.00000 0.00000 -0.00004 -0.00004 2.79881 A34 1.92683 0.00000 0.00000 0.00002 0.00002 1.92686 A35 1.79933 0.00000 0.00000 0.00002 0.00002 1.79935 D1 -3.06069 0.00000 0.00000 -0.00069 -0.00069 -3.06137 D2 -0.93611 0.00000 0.00000 -0.00060 -0.00060 -0.93671 D3 1.27917 0.00000 0.00000 -0.00062 -0.00062 1.27856 D4 -0.95754 0.00000 0.00000 -0.00068 -0.00068 -0.95822 D5 1.16703 0.00000 0.00000 -0.00059 -0.00059 1.16644 D6 -2.90087 0.00000 0.00000 -0.00061 -0.00061 -2.90148 D7 1.11795 0.00000 0.00000 -0.00065 -0.00065 1.11730 D8 -3.04066 0.00000 0.00000 -0.00056 -0.00056 -3.04122 D9 -0.82537 0.00000 0.00000 -0.00058 -0.00058 -0.82596 D10 3.12505 0.00000 0.00000 -0.00002 -0.00002 3.12503 D11 -0.99827 0.00000 0.00000 -0.00001 -0.00001 -0.99828 D12 1.08159 0.00000 0.00000 0.00000 0.00000 1.08160 D13 -1.00591 0.00000 0.00000 0.00008 0.00008 -1.00583 D14 1.15395 0.00000 0.00000 0.00010 0.00010 1.15405 D15 -3.04937 0.00000 0.00000 0.00011 0.00011 -3.04926 D16 0.89799 0.00000 0.00000 0.00003 0.00003 0.89802 D17 3.05785 0.00000 0.00000 0.00004 0.00004 3.05789 D18 -1.14547 0.00000 0.00000 0.00006 0.00006 -1.14541 D19 -0.95969 0.00000 0.00000 -0.00014 -0.00014 -0.95983 D20 -3.00282 0.00000 0.00000 -0.00014 -0.00014 -3.00296 D21 1.30583 0.00000 0.00000 -0.00012 -0.00012 1.30572 D22 -3.13756 0.00000 0.00000 0.00027 0.00027 -3.13729 D23 1.13925 0.00000 0.00000 0.00030 0.00030 1.13955 D24 -1.01738 0.00000 0.00000 0.00018 0.00018 -1.01719 D25 -0.99783 0.00000 0.00000 0.00031 0.00031 -0.99752 D26 -3.00420 0.00001 0.00000 0.00034 0.00034 -3.00387 D27 1.12236 0.00000 0.00000 0.00022 0.00022 1.12258 D28 1.00565 0.00000 0.00000 0.00025 0.00025 1.00590 D29 -1.00073 0.00000 0.00000 0.00028 0.00028 -1.00045 D30 3.12583 0.00000 0.00000 0.00017 0.00017 3.12600 D31 1.34108 0.00000 0.00000 0.00010 0.00010 1.34118 D32 -0.72111 0.00000 0.00000 0.00012 0.00012 -0.72100 D33 -2.77138 0.00001 0.00000 0.00019 0.00019 -2.77120 D34 1.18260 0.00000 0.00000 -0.00038 -0.00038 1.18222 D35 -3.01413 0.00000 0.00000 -0.00037 -0.00037 -3.01450 D36 -0.92749 0.00000 0.00000 -0.00041 -0.00041 -0.92790 D37 -3.00883 0.00000 0.00000 -0.00045 -0.00045 -3.00928 D38 -0.92239 0.00000 0.00000 -0.00044 -0.00044 -0.92282 D39 1.16426 0.00000 0.00000 -0.00047 -0.00047 1.16379 D40 -0.96318 0.00000 0.00000 -0.00047 -0.00047 -0.96365 D41 1.12327 0.00000 0.00000 -0.00046 -0.00046 1.12280 D42 -3.07327 0.00000 0.00000 -0.00050 -0.00050 -3.07377 D43 -1.23816 0.00000 0.00000 -0.00010 -0.00010 -1.23826 D44 0.62538 0.00000 0.00000 0.00095 0.00095 0.62633 D45 0.54629 0.00000 0.00000 -0.00094 -0.00094 0.54535 D46 -1.23350 0.00000 0.00000 0.00005 0.00005 -1.23346 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000956 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-1.211923D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5155 -DE/DX = 0.0 ! ! R5 R(5,6) 1.091 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5264 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4506 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0933 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5198 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4454 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0903 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0912 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5242 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0904 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0886 -DE/DX = 0.0 ! ! R16 R(12,15) 1.091 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3596 -DE/DX = 0.0 ! ! R18 R(17,18) 1.1705 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1817 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3591 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.717 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8462 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.4028 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3077 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.8125 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.6902 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.1985 -DE/DX = 0.0 ! ! A8 A(1,5,7) 115.5932 -DE/DX = 0.0 ! ! A9 A(1,5,16) 111.5479 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.2167 -DE/DX = 0.0 ! ! A11 A(6,5,16) 101.0055 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.2011 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.417 -DE/DX = 0.0 ! ! A14 A(5,7,9) 114.2348 -DE/DX = 0.0 ! ! A15 A(5,7,19) 111.4694 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.548 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.6389 -DE/DX = 0.0 ! ! A18 A(9,7,19) 105.2683 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.0319 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.1948 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.5387 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.5412 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.9222 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.3283 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.0184 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.294 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.2805 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.3814 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9116 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.7719 -DE/DX = 0.0 ! ! A31 A(5,16,17) 111.1441 -DE/DX = 0.0 ! ! A32 A(16,17,18) 103.5217 -DE/DX = 0.0 ! ! A33 A(17,18,20) 160.3624 -DE/DX = 0.0 ! ! A34 A(7,19,20) 110.3995 -DE/DX = 0.0 ! ! A35 A(18,20,19) 103.0943 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -175.3644 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -53.6351 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 73.2913 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -54.8632 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 66.8662 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -166.2075 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 64.0539 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -174.2167 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -47.2904 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 179.0524 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -57.1966 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 61.9708 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -57.6344 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 66.1166 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -174.716 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 51.4509 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 175.2019 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -65.6307 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -54.986 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -172.0489 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 74.8188 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -179.7689 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 65.274 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -58.2913 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -57.1712 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) -172.1283 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 64.3064 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 57.6194 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -57.3376 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 179.097 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 76.8382 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -41.3168 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -158.7887 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 67.7581 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -172.6971 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -53.1412 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -172.3935 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -52.8488 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 66.7072 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -55.1862 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 64.3585 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) -176.0855 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -70.9413 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) 35.8315 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) 31.3001 -DE/DX = 0.0 ! ! D46 D(7,19,20,18) -70.6745 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE223\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,0.1068094086,-1.6459327496,1.0295569761\H,0.618420 9004,-1.0688145057,1.7955108662\H,-0.908492181,-1.8515857711,1.3665907 926\H,0.6231093056,-2.5950432319,0.9010376412\C,0.0691530756,-0.902309 1484,-0.2903903044\H,-0.5180508602,-1.4608779714,-1.0208270972\C,-0.50 48425309,0.5109668034,-0.2348593873\H,-0.4608178481,0.9413495992,-1.23 89068638\C,-1.9186481021,0.5888499072,0.3173963138\H,-2.2106316097,1.6 391639543,0.3006311874\H,-1.9116794348,0.2850387286,1.3653826993\C,-2. 9257164014,-0.2427597526,-0.4682939242\H,-2.7423326735,-1.3125537669,- 0.3640479694\H,-3.9356072417,-0.0495788255,-0.1107619312\H,-2.89657332 9,0.0006400396,-1.5314012956\O,1.3700053222,-0.8897633861,-0.932121268 \O,2.3208628305,-0.3824640823,-0.1032788766\H,2.0590211901,0.757145587 ,-0.0514908605\O,0.2849627078,1.3695843267,0.6184764456\O,1.4231494715 ,1.7525852454,-0.017920144\\Version=EM64L-G09RevD.01\State=2-A\HF=-497 .8307733\S2=0.758399\S2-1=0.\S2A=0.750037\RMSD=5.489e-09\RMSF=3.548e-0 6\ZeroPoint=0.1613303\Thermal=0.1708126\Dipole=-1.5117022,-0.5857788,0 .0000206\DipoleDeriv=0.0652733,-0.128414,-0.035592,0.005088,0.0355375, 0.0901693,0.0042879,0.0748638,-0.0608502,0.0419444,0.0050124,-0.049415 8,-0.0173405,-0.0067996,-0.0760325,-0.0314252,0.0001749,0.0060781,-0.0 868559,-0.0598402,0.0542044,-0.0233286,0.0585679,0.001427,0.0418182,0. 061786,0.0591564,0.0336717,0.1074564,-0.0057642,0.0479375,-0.0243268,0 .0163783,0.0205608,-0.0390649,0.0479679,0.218327,0.7279389,0.0590105,- 0.1091575,0.2245279,-0.0564023,-0.1198128,-0.2544253,0.2925274,0.03799 97,-0.1016216,-0.0520403,-0.0895869,0.0687879,-0.0128039,-0.0673627,0. 0000185,-0.0387654,0.6379984,-0.3615489,-0.0261852,0.4560858,-0.107700 8,-0.0994534,0.2982868,-0.184162,0.1702142,-0.0029152,0.0296698,0.0310 742,-0.0216916,-0.0313522,0.0687553,-0.0694555,0.0771917,-0.0631096,0. 0243793,-0.0158254,0.0136323,-0.0430446,0.2018896,0.0087253,-0.0285462 ,0.0489439,0.1110848,0.023554,-0.0269484,-0.0164667,0.0361311,-0.09806 47,-0.0149017,-0.0058317,0.0192191,0.0665291,0.0249004,-0.0218479,-0.0 360271,-0.0188334,0.0413035,0.0478509,-0.0066451,0.0278365,-0.1051584, 0.0076296,-0.0078663,-0.0078796,-0.0028392,0.0579428,-0.0290481,0.0428 025,-0.0389466,0.0808639,0.0541845,0.0625535,-0.0129596,0.009599,-0.11 54906,0.0059338,-0.023861,0.0184681,0.0418521,-0.1481343,0.0157893,0.0 329993,0.0241031,0.0757891,-0.0156886,0.0535528,-0.0153152,0.0506647,0 .0576685,-0.0210907,0.0316121,-0.0168874,0.0379987,0.0460332,-0.028435 5,0.0220286,-0.1258033,0.1593875,-1.4623815,-0.2652065,0.2518121,-0.62 91304,-0.0737935,0.5068371,-0.9600174,-0.4509184,-0.6745427,0.8970038, 0.3125696,-0.7530344,1.6363162,0.3947202,-0.5086879,1.3501926,0.107895 5,-0.1877104,1.0818361,0.2074093,1.1524386,-2.2020776,-0.5044756,0.225 2348,-0.4931525,0.1214072,-1.0834376,1.3290363,0.3130734,-0.5629231,0. 4714402,0.1622951,0.2602385,-0.7285644,-0.3606712,0.7966779,-2.0489115 ,-0.5480482,-0.324528,0.3048413,0.0403111,-0.5635558,1.0129244,0.04903 49\Polar=101.9251855,-11.3227744,111.4621819,-2.3646573,6.2553308,72.0 336898\PG=C01 [X(C5H11O4)]\NImag=1\\0.58685184,-0.00332536,0.56048354, 0.00015523,0.04927685,0.50981862,-0.10833074,-0.06869637,-0.09198767,0 .11415845,-0.06968970,-0.12840305,-0.10480103,0.07622387,0.13586223,-0 .09026052,-0.10287131,-0.18240050,0.10071815,0.11059180,0.19857058,-0. 28224351,-0.04814498,0.07725722,-0.01265651,-0.00123089,0.00513716,0.3 0656767,-0.04696253,-0.05609681,0.01648559,-0.01567970,-0.00353475,0.0 0682016,0.05035245,0.05793941,0.07553667,0.01666132,-0.07212258,-0.021 70315,-0.00277401,0.00868499,-0.08417256,-0.01924205,0.07757412,-0.108 07436,0.11416421,0.01483424,0.00832822,-0.01453571,-0.00114520,-0.0128 4991,0.02644472,0.00279863,0.11335793,0.11277367,-0.25482408,-0.030651 52,0.00846123,-0.01348934,-0.00101766,-0.00383659,0.00749353,0.0005616 7,-0.12443926,0.27444909,0.01697800,-0.03274380,-0.05175629,0.01265068 ,-0.01857491,-0.00222816,0.00356101,-0.00898890,-0.00210164,-0.0175521 1,0.03041683,0.05562201,-0.07504266,0.00526482,-0.01318765,-0.00141775 ,0.01143509,-0.01559965,0.00099902,-0.01449315,0.02659054,-0.00224474, 0.00682613,-0.01519105,0.45028612,0.00556904,-0.10913112,0.04444529,0. 00093452,0.01210892,-0.01605970,0.00085956,-0.00375522,0.00280250,-0.0 0045270,-0.01580478,0.02933208,0.03185126,0.51057940,-0.02001524,0.046 56558,-0.16912326,-0.00038290,0.01252378,-0.02162950,-0.00110921,0.001 59278,-0.00605352,0.00116508,-0.00139991,0.00271442,0.09190951,0.04895 914,0.56183328,0.00108513,0.00032765,0.00025301,0.00082786,-0.00036259 ,0.00056365,0.00048933,0.00009664,0.00015604,-0.00016697,-0.00003978,- 0.00022687,-0.11453608,-0.06589795,-0.08921449,0.14497714,0.01026006,0 .00962294,0.01338060,-0.00000779,-0.00148812,0.00339450,-0.00016756,0. 00080995,-0.00110388,0.00020393,0.00055849,-0.00058327,-0.07389288,-0. 12352797,-0.09208259,0.07841043,0.13186103,-0.01405648,-0.01374844,-0. 02031707,-0.00005575,0.00354992,-0.00379894,0.00045111,-0.00019698,0.0 0064781,-0.00013256,0.00019517,0.00102539,-0.09839708,-0.09513714,-0.1 6878228,0.09879865,0.09723014,0.18137747,0.00009894,0.00411206,-0.0019 2389,0.00027144,0.00009217,0.00016525,-0.00074960,-0.00074677,0.000819 12,0.00010851,0.00034104,0.00031995,-0.07783042,0.02394213,-0.00935742 ,0.00737404,-0.01623465,-0.00141489,0.47223037,0.00389878,-0.01604486, 0.00588424,-0.00026710,-0.00018283,-0.00126784,-0.00050919,-0.00012287 ,0.00065525,-0.00052635,0.00117081,0.00084542,0.05628129,-0.16957733,0 .00322093,0.00201682,-0.01362758,0.00071732,-0.02361606,0.47128658,-0. 01517861,0.02999952,0.00567591,-0.00070034,-0.00041712,-0.00005491,0.0 0072336,-0.00063178,0.00091462,0.00010960,0.00387289,-0.00687442,0.009 19693,0.01086151,-0.08850629,0.00564088,-0.02037854,-0.00139015,-0.059 14873,-0.06575124,0.59036945,-0.00058026,0.00234091,0.00089392,-0.0001 0206,-0.00016806,0.00010798,0.00007269,0.00014967,-0.00002679,0.000076 57,0.00031545,-0.00068754,0.00080003,0.00727418,-0.01152331,0.00050999 ,-0.00058121,0.00040206,-0.04796125,-0.00193947,0.01662525,0.05602254, 0.00305355,-0.00468264,-0.00281496,0.00002911,0.00016486,-0.00003771,- 0.00016249,0.00014867,-0.00017355,0.00002773,-0.00095403,0.00171957,-0 .00107416,-0.01530304,0.03127337,-0.00052788,0.00051834,-0.00016042,-0 .00311538,-0.09463136,0.10206292,0.00584805,0.10603273,0.00100626,-0.0 0041907,0.00068087,0.00002438,-0.00014177,0.00011045,-0.00000462,0.000 06466,-0.00015646,0.00000115,-0.00020424,0.00012644,0.00044738,0.00011 999,0.00105947,-0.00016288,0.00072069,0.00052553,0.00919595,0.09870408 ,-0.25726310,-0.00847611,-0.09908753,0.28830608,0.00098761,-0.00003094 ,-0.00061875,0.00005419,-0.00001937,-0.00000911,-0.00074376,0.00038664 ,-0.00009606,0.00004724,-0.00042445,0.00067095,-0.01489623,0.00833170, 0.00633079,0.00017400,-0.00017964,-0.00012314,-0.16488389,0.00741066,0 .04269737,-0.00222270,0.00119659,0.00169686,0.47515274,0.00011479,-0.0 0111308,0.00006454,-0.00012610,0.00019538,0.00012015,0.00120035,-0.001 06864,0.00016764,0.00010047,0.00011713,-0.00014059,0.02465557,0.005246 21,-0.00829249,-0.00046665,0.00002094,-0.00073755,0.02170900,-0.081123 63,-0.00422920,-0.01248574,0.00128044,0.00353050,-0.02311968,0.5801081 4,-0.00031259,-0.00030712,0.00010889,-0.00041334,0.00001863,-0.0000102 3,0.00009697,0.00090988,0.00012430,0.00020016,-0.00004205,-0.00042258, -0.00116831,-0.00111524,0.00079299,0.00042411,-0.00034287,-0.00045982, 0.05080052,0.00117238,-0.10494066,0.02889711,-0.00290666,-0.00873037,0 .00409089,-0.02949435,0.56440128,-0.00007976,-0.00003452,0.00021093,0. 00006324,-0.00005774,-0.00002435,-0.00013287,0.00003848,-0.00000521,0. 00000936,0.00011335,-0.00009353,-0.00294566,-0.00331302,0.00101020,-0. 00003481,0.00004351,0.00021469,-0.01454582,0.03244090,-0.00065317,0.00 142136,-0.00021481,0.00013420,-0.06605698,0.06934367,-0.00130123,0.077 86700,-0.00017440,-0.00002837,-0.00002528,0.00001145,0.00001656,0.0000 0798,0.00011892,0.00013746,-0.00014666,0.00006171,0.00000743,-0.000033 06,-0.00091034,0.00121196,-0.00033616,-0.00005127,0.00001195,0.0000674 9,0.00106226,-0.00300492,0.00047058,0.00018692,0.00071880,-0.00041660, 0.07117722,-0.29332979,0.00822501,-0.07415019,0.31775118,0.00025839,0. 00039605,-0.00004742,0.00009231,-0.00003157,0.00001009,-0.00035052,-0. 00026760,0.00009577,-0.00020473,-0.00010790,0.00017288,0.00165709,0.00 175050,-0.00031587,-0.00013486,0.00015089,-0.00000306,0.00641666,-0.01 498056,-0.00090744,-0.00052698,-0.00060690,0.00015832,-0.00178071,0.00 938434,-0.04996447,0.00122898,-0.00636763,0.05131624,-0.00035702,0.000 56076,0.00029981,-0.00026070,0.00002610,-0.00017258,-0.00009095,0.0007 8598,-0.00002168,0.00005313,-0.00006523,-0.00017992,0.00149341,-0.0009 0710,0.00017166,-0.00013977,0.00003349,-0.00001836,-0.00093535,-0.0107 2191,0.03330191,-0.00554130,0.00056931,0.00113963,-0.04943895,0.002061 77,-0.00164583,-0.00043917,0.00237028,-0.00887987,0.05618068,0.0007008 0,-0.00038742,-0.00017688,-0.00006048,0.00002527,0.00006225,0.00086232 ,-0.00161349,0.00002655,-0.00013846,0.00001514,-0.00009078,-0.00002243 ,0.00018826,-0.00104393,0.00007077,-0.00000294,-0.00002073,-0.00116978 ,-0.00034984,-0.00259224,0.00025479,0.00074107,-0.00046136,0.00208672, -0.07126371,0.07407053,-0.00028947,-0.00851066,0.03030371,-0.00004298, 0.07624696,0.00027384,0.00077403,0.00013466,0.00016909,-0.00007163,-0. 00002837,-0.00061960,-0.00020145,0.00024842,-0.00037220,-0.00008160,0. 00034717,-0.00025211,0.00111326,-0.00057855,-0.00001968,0.00012150,0.0 0008567,0.00105910,0.00373921,-0.01390876,0.00196954,-0.00058795,0.000 37928,0.00019801,0.07265937,-0.28767978,-0.00019435,0.00031478,-0.0002 6235,0.00095474,-0.07900345,0.31433063,-0.00011427,-0.00039914,-0.0000 0467,-0.00002831,0.00001251,-0.00001303,-0.00002488,0.00024119,-0.0001 4707,0.00009615,-0.00004292,-0.00000695,-0.00126753,0.00156601,0.00109 931,-0.00143582,-0.00006618,-0.00066461,-0.02208147,-0.01733940,-0.018 60029,0.00154546,-0.00013999,-0.00014365,-0.12997519,-0.04298103,-0.03 985947,0.00527920,0.00323178,0.00396557,-0.00040336,-0.00051389,-0.000 71098,0.53692115,0.00006080,-0.00043641,-0.00000448,-0.00021452,-0.000 03098,-0.00004524,0.00053088,0.00005720,0.00056673,0.00005632,-0.00005 635,-0.00000213,0.00073709,0.00105138,0.00044636,0.00066199,0.00003728 ,-0.00067552,-0.00319169,0.00043197,0.00334756,0.00032468,-0.00010756, -0.00010836,-0.04094790,-0.11657347,-0.03464689,-0.02442487,-0.0165941 1,-0.01796595,0.00657996,0.00507046,0.00391299,-0.03444759,0.54607179, -0.00022305,-0.00011370,-0.00047998,0.00001440,0.00005887,0.00009794,- 0.00009055,-0.00006924,-0.00000166,0.00002005,0.00002311,0.00008858,0. 00085203,-0.00000723,-0.00056207,0.00054137,-0.00008258,0.00057928,0.0 0185960,0.00719246,0.00753993,0.00104471,0.00044493,0.00076443,-0.0400 3534,-0.03428570,-0.11321972,0.00056730,0.00037667,0.00016418,-0.02290 905,-0.02006764,-0.01530165,-0.03672580,-0.02597540,0.54697373,-0.0002 1000,0.00004477,0.00014910,0.00016773,-0.00002834,0.00003180,-0.000205 98,0.00017449,-0.00064761,0.00004298,-0.00000506,0.00000905,-0.0018907 5,-0.00043174,0.00005591,-0.00178844,0.00011344,0.00049450,0.00133963, -0.00054184,0.00062474,-0.00006322,0.00003176,-0.00008805,0.00456434,- 0.02305344,0.00323591,-0.00277416,-0.00256469,-0.00238602,0.00099959,0 .00090527,0.00049203,-0.05640895,0.04715385,-0.00531415,0.06150270,0.0 0013781,0.00023872,-0.00000909,0.00009180,-0.00001127,0.00003721,-0.00 005810,0.00010310,-0.00020441,0.00006946,0.00001784,-0.00001318,-0.000 68148,-0.00088726,-0.00046973,0.00041610,0.00049495,0.00056983,0.00143 372,-0.00017144,-0.00007137,0.00002329,0.00006198,-0.00009911,0.003121 21,-0.01683113,0.00145947,-0.00288338,-0.00024925,-0.00197369,0.000191 84,0.00078972,-0.00021037,0.04595883,-0.30090907,0.02762539,-0.0498610 5,0.32813751,-0.00044721,-0.00019151,0.00018274,0.00013846,0.00002123, -0.00009839,-0.00026330,0.00020879,-0.00055544,0.00010379,0.00002561,- 0.00001838,-0.00009139,-0.00003443,0.00074304,0.00057293,-0.00005353,- 0.00010517,0.00035836,0.00068867,0.00008996,-0.00005610,0.00002774,0.0 0003271,0.00435557,-0.01894418,0.00126689,-0.00308379,-0.00217772,-0.0 0133232,0.00087470,0.00008663,0.00058780,-0.00513867,0.02843733,-0.051 24378,0.00773910,-0.02802880,0.05201673,-0.00002329,-0.00003242,0.0000 4817,-0.00001895,-0.00000113,-0.00000911,0.00001604,-0.00001551,0.0000 4213,-0.00002331,0.00002272,-0.00002845,0.00028676,-0.00017426,0.00019 111,-0.00008487,-0.00011182,-0.00015051,0.00054921,-0.00208825,-0.0036 5844,0.00014933,-0.00004379,-0.00001004,-0.01970769,0.00383500,0.00757 992,0.00096095,-0.00027397,0.00046543,0.00035025,0.00049864,-0.0002939 8,-0.27841412,0.04683490,0.08447250,-0.00451743,0.00088782,0.00154057, 0.30210555,0.00001788,0.00010318,0.00004486,0.00004049,-0.00000870,0.0 0003780,0.00005596,0.00002096,-0.00018695,0.00000775,0.00001207,-0.000 02289,-0.00040620,-0.00066475,-0.00044489,0.00005266,0.00026978,0.0004 4267,-0.00099534,-0.00165261,-0.00287255,0.00025790,-0.00003898,-0.000 13982,-0.01950897,0.00225744,0.00715316,0.00016338,0.00061339,0.000785 43,0.00073218,0.00045063,0.00012003,0.04829530,-0.05600054,-0.01688081 ,0.02982302,-0.00511539,-0.01161769,-0.04882621,0.05906939,0.00007188, 0.00003436,0.00004385,-0.00001475,-0.00002034,0.00004339,0.00000029,-0 .00000217,0.00003130,-0.00000900,-0.00000010,-0.00001363,-0.00019444,- 0.00035067,-0.00012948,-0.00005354,0.00021839,-0.00000013,-0.00092228, -0.00177596,-0.00250331,-0.00023452,-0.00018567,0.00024401,-0.01876035 ,0.00353365,0.00601163,0.00071509,0.00043329,0.00071268,0.00033120,0.0 0072834,0.00042669,0.08574591,-0.01662223,-0.07802397,-0.00456710,0.00 078500,0.00058699,-0.09042414,0.02059450,0.08143163,0.00010620,-0.0000 1489,-0.00010194,0.00000544,0.00000854,0.00007183,-0.00001130,-0.00010 900,0.00005774,-0.00002114,-0.00001038,0.00005915,-0.00009066,-0.00016 472,-0.00023855,0.00002420,0.00025330,0.00006524,0.00100871,0.00094462 ,-0.00190300,-0.00018615,-0.00030888,0.00052845,-0.00029110,0.00610976 ,-0.02300652,0.00059989,0.00020616,0.00078099,-0.00281813,-0.00289335, -0.00235759,-0.04815479,-0.00212277,0.01003973,-0.00090118,0.00135491, -0.00652183,0.00027326,-0.00819065,0.02950798,0.05010720,-0.00016707,- 0.00003265,0.00011212,0.00014066,0.00001340,-0.00006001,-0.00004726,0. 00002990,-0.00021176,0.00002857,0.00002048,0.00003058,-0.00000596,-0.0 0003853,0.00044354,-0.00000469,-0.00022399,0.00004279,0.00055879,0.000 94685,-0.00028748,-0.00006156,-0.00003080,0.00038143,0.00089779,0.0048 2841,-0.01950458,0.00075496,0.00047947,0.00006023,-0.00292047,-0.00159 707,-0.00193755,-0.00195971,-0.06315879,0.06057665,-0.00214441,-0.0062 3043,0.03145057,-0.00014409,0.00071194,-0.00706353,0.00490695,0.064350 55,0.00018941,0.00008693,0.00003644,0.00005028,-0.00002247,0.00005889, -0.00002238,-0.00012724,0.00004700,-0.00005771,-0.00000250,0.00004243, -0.00016173,-0.00024141,-0.00017285,-0.00015563,0.00022954,-0.00006649 ,0.00105310,0.00035629,0.00024559,-0.00095456,-0.00012489,0.00026457,0 .00003079,0.00382698,-0.01637459,0.00024981,-0.00032083,0.00027986,-0. 00223062,-0.00252292,-0.00018249,0.00945488,0.05990681,-0.29688682,0.0 0034924,0.00039614,-0.00191330,-0.00013626,0.00258986,-0.00956902,-0.0 0761100,-0.06402019,0.32352664,-0.02315531,-0.00480514,0.01486945,0.00 087591,-0.00158729,0.00003896,0.00042149,-0.00218970,0.00462838,0.0016 0713,0.00227910,-0.00187362,-0.09316690,0.01772517,0.05521806,-0.03074 763,0.00035314,0.01030713,-0.05550254,-0.02364008,-0.00211127,0.002569 25,-0.00109662,0.00237523,0.00279793,0.01214175,0.00296846,-0.00440873 ,0.00093293,0.00135877,-0.00044663,-0.00062010,0.00005946,0.00171964,- 0.00073773,-0.00087901,0.00063935,0.00093921,0.00004879,0.00037930,0.0 0064458,0.00031154,0.00005230,-0.00012096,-0.00004792,0.32338974,-0.01 918450,-0.00082603,0.00958835,0.00044169,-0.00022100,-0.00028108,-0.00 033109,-0.00132263,0.00472162,-0.00099852,0.00194747,-0.00188628,0.017 31018,-0.05826491,-0.01272981,-0.01863310,0.00228591,0.00679125,0.0281 6783,0.00547804,-0.01863459,-0.00039210,0.00194457,-0.00011879,-0.0003 7150,-0.00496846,0.00123154,0.00110215,-0.00016981,-0.00084486,0.00009 839,-0.00017490,-0.00038370,-0.00026025,-0.00075618,-0.00033192,0.0001 4642,0.00066564,0.00012849,0.00023769,0.00040517,0.00018695,0.00003564 ,0.00005533,0.00010639,0.05773257,0.13273371,0.03601940,0.00562387,-0. 01739975,0.00021927,-0.00235295,0.00084807,-0.00195523,0.00221167,-0.0 0599561,0.00045963,0.00030323,0.00180655,0.05748865,-0.01912682,-0.127 46657,-0.02395457,0.00146256,0.00924057,0.00338245,-0.01277590,-0.0101 0074,0.00077896,-0.00122659,0.00242047,-0.00053180,0.00163230,0.003701 54,-0.00095069,0.00010522,0.00008975,-0.00059087,-0.00015263,0.0001247 8,0.00022792,-0.00070768,-0.00048580,0.00035346,0.00098540,-0.00015047 ,0.00031994,0.00072845,0.00030316,0.00019680,-0.00016224,0.00017941,0. 00212632,0.09495446,0.28436902,0.00712087,-0.00005538,-0.00010839,-0.0 0174152,-0.00036807,-0.00017346,0.00064420,0.00085419,-0.00304639,-0.0 0041617,-0.00187172,0.00103263,-0.06113877,-0.02245679,-0.03055117,-0. 00651170,-0.00003578,0.00410290,0.01518120,0.01602980,0.00771373,-0.00 155046,0.00007663,-0.00210604,-0.00056268,-0.00474799,-0.00232061,0.00 185862,-0.00037307,-0.00035877,0.00019340,0.00036152,0.00005179,-0.000 87447,0.00029538,0.00096634,-0.00021887,-0.00030553,-0.00011583,-0.000 40401,-0.00025825,-0.00016975,0.00004569,0.00003367,-0.00004667,-0.149 72885,-0.04623510,-0.07746237,0.24924157,0.00766030,-0.00104331,-0.001 40687,-0.00165030,0.00117273,-0.00067359,0.00097102,0.00150879,-0.0037 6792,-0.00055016,-0.00225727,0.00160251,-0.05525506,-0.00503541,0.0047 5150,0.00106266,-0.00252400,0.00060309,0.02744831,0.02110274,0.0174945 2,-0.00244501,0.00046807,-0.00324779,-0.00074741,-0.00732469,-0.004249 07,0.00314856,-0.00061478,-0.00052498,0.00039997,0.00068137,0.00010974 ,-0.00132034,0.00095668,0.00123182,-0.00045000,-0.00103243,-0.00011001 ,-0.00060606,-0.00070852,-0.00037779,-0.00005250,0.00006962,-0.0000925 1,0.00014267,-0.04785908,-0.02402832,-0.00370961,0.07822581,0.00929684 ,0.00003648,-0.00179171,0.00036598,0.00209020,0.00097409,0.00146331,0. 00157014,-0.00133453,-0.00055428,-0.00184318,0.00081164,-0.03360783,0. 00338935,0.01989942,0.00572607,-0.00078223,0.00017975,0.01623303,0.021 35939,0.01098966,-0.00154542,0.00003496,-0.00284173,-0.00068700,-0.005 95014,-0.00334516,0.00241826,-0.00047277,-0.00045938,0.00020766,0.0005 3416,0.00017388,-0.00094516,0.00082655,0.00098543,-0.00044102,-0.00090 906,-0.00008050,-0.00045594,-0.00064714,-0.00028756,-0.00001523,0.0000 6542,-0.00002681,-0.08651512,-0.05958975,-0.13295362,0.11077600,-0.004 25015,0.12004902,0.00443381,-0.00147252,-0.00090428,-0.00069630,0.0010 7834,-0.00044736,0.00054743,0.00074991,-0.00171959,-0.00041943,-0.0011 6727,0.00058561,-0.02497012,-0.00173457,0.00343714,0.00133851,-0.00174 868,-0.00039816,0.01212461,0.01612516,0.01010844,-0.00151354,0.0000806 0,-0.00209788,-0.00074411,-0.00427321,-0.00257057,0.00197569,-0.000514 35,-0.00036792,0.00033203,0.00042762,0.00003684,-0.00070887,0.00051488 ,0.00066652,-0.00032936,-0.00070137,-0.00005073,-0.00029275,-0.0004568 9,-0.00022284,-0.00006050,0.00005894,-0.00004640,0.05083568,-0.0067934 5,0.02936871,-0.05531194,-0.07341463,-0.05384490,0.03239463,-0.0099089 4,0.00254821,0.00219222,0.00157424,-0.00291740,0.00160227,-0.00107291, -0.00143292,0.00365535,0.00099396,0.00293357,-0.00143617,0.05142546,0. 00013405,-0.01097263,-0.00424856,0.00422105,0.00156962,-0.03663779,-0. 03908846,-0.02319098,0.00363621,0.00023279,0.00506631,0.00059031,0.009 08559,0.00527068,-0.00417728,0.00104978,0.00079236,-0.00045595,-0.0008 5524,-0.00018913,0.00142055,-0.00115339,-0.00168711,0.00078973,0.00156 900,0.00012233,0.00080023,0.00106281,0.00047982,0.00007372,-0.00015555 ,0.00013244,-0.12328959,-0.04679266,-0.08891468,0.07067360,0.14445590, 0.10705344,0.11813314,-0.19302509,-0.00188733,0.00128279,0.00078637,0. 00050379,-0.00030819,-0.00010336,-0.00030334,-0.00044436,0.00062007,0. 00014107,0.00051390,-0.00038187,0.01008751,-0.00224038,-0.00087818,-0. 00091282,0.00073449,0.00036465,-0.00605185,-0.00964807,-0.00304527,0.0 0017681,0.00041617,0.00080553,0.00016485,0.00190332,0.00115142,-0.0007 8492,0.00023855,0.00014930,0.00002767,-0.00017573,-0.00011353,0.000315 35,-0.00032277,-0.00042229,0.00017300,0.00037089,0.00003442,0.00019196 ,0.00025608,0.00011632,-0.00001055,-0.00003277,0.00001184,-0.02442422, -0.02195719,-0.02160067,0.00239967,0.03719738,0.00157548,0.01914849,-0 .03522487,0.03461146,0.00601943,-0.00162198,-0.00203742,-0.00097262,0. 00184083,-0.00019516,0.00086509,0.00107259,-0.00203283,-0.00042114,-0. 00171009,0.00118403,-0.02575356,-0.00638678,0.01084397,0.00320351,-0.0 0084558,-0.00099259,-0.05031273,-0.00364651,-0.02235637,-0.01026539,-0 .00780734,-0.01090278,-0.03280236,-0.03024017,-0.02423820,0.00467338,- 0.00150717,-0.00179240,0.00156703,0.00028244,-0.00036422,-0.00524818,0 .00201932,0.00447159,-0.00065494,-0.00137044,-0.00004375,-0.00164586,- 0.00181101,-0.00093954,0.00023433,0.00031851,0.00016034,0.05996061,0.0 1763609,0.03570362,-0.03757884,-0.08454326,-0.05125392,-0.07410060,0.1 1841816,0.03281666,0.30995395,0.00392994,0.00015240,-0.00137926,-0.000 77075,0.00034882,-0.00026961,0.00032822,0.00033874,-0.00148507,-0.0004 1646,-0.00092284,0.00031006,-0.05068814,-0.02348573,-0.02578991,0.0061 4393,-0.00900652,-0.00077774,-0.00504006,-0.08340555,-0.05111221,-0.00 307288,0.00227691,-0.00418076,-0.00941959,-0.00369882,-0.00348877,0.00 162939,0.00035876,0.00032420,0.00077355,0.00050179,-0.00021676,-0.0002 0565,0.00089673,0.00081991,-0.00001246,-0.00035094,-0.00006475,-0.0003 5765,-0.00031119,-0.00022177,-0.00001877,-0.00006028,-0.00006996,0.037 84166,0.00387181,0.02536421,-0.01882904,-0.03979439,-0.03849477,-0.014 13522,0.07440009,0.00693703,0.09117813,0.15999914,-0.00156045,0.001109 93,-0.00063083,0.00097008,-0.00074894,0.00144630,-0.00030513,-0.000341 49,0.00083913,0.00063757,0.00073481,0.00032000,0.00000180,-0.01113394, -0.00607094,-0.00018580,-0.00018986,0.00184010,-0.01409445,-0.05527332 ,-0.15264608,-0.02370517,-0.02696763,-0.02912536,0.00542461,0.01156740 ,0.01049494,-0.00154476,0.00051850,0.00067840,-0.00003349,0.00040387,0 .00070611,0.00357462,-0.00085898,-0.00189218,0.00005954,0.00050980,0.0 0001329,0.00087360,0.00067872,0.00093085,0.00029754,-0.00005760,0.0005 3813,-0.02294286,-0.00457108,-0.02086837,0.01685911,0.03616875,0.02869 192,0.03210124,-0.05534431,-0.01358851,-0.06284017,0.07603967,0.281436 23,-0.00849265,0.00181848,0.00190357,0.00147298,-0.00266857,0.00121476 ,-0.00091368,-0.00115061,0.00298967,0.00090993,0.00248007,-0.00121102, 0.04332647,0.00386606,-0.00904044,-0.00455762,0.00420046,0.00156785,-0 .07548359,-0.05031187,-0.00243200,0.00681910,0.00357802,0.00744258,-0. 00145243,0.00022188,-0.00145737,-0.00329074,0.00115980,0.00055857,-0.0 0029817,-0.00069995,-0.00007972,-0.00042139,0.00031701,0.00066082,0.00 070697,0.00123534,0.00008031,0.00006164,0.00036242,-0.00017162,0.00007 772,-0.00012268,-0.00006696,-0.08809175,-0.02970905,-0.06119961,0.0417 5273,0.18391084,0.08337867,0.05516512,-0.18873833,-0.03177180,-0.14672 109,-0.03885818,0.06641257,0.17943044,0.00123506,-0.00009915,-0.000205 26,-0.00047596,0.00037926,-0.00009037,0.00028138,0.00035963,-0.0005223 7,-0.00010123,-0.00043435,0.00025891,-0.00835711,-0.00504413,0.0037850 8,0.00097280,-0.00031149,-0.00032477,-0.01811981,0.00256629,0.02205979 ,0.00053396,0.00115917,0.00003753,-0.00042938,-0.00584425,-0.00341365, 0.00076693,0.00014496,-0.00027608,-0.00006995,0.00004458,0.00001868,-0 .00105008,0.00120334,0.00115154,-0.00008971,-0.00028986,0.00002523,-0. 00044184,-0.00047608,-0.00037405,-0.00000771,0.00002212,-0.00008646,0. 02735443,0.01196801,0.01607644,0.01092154,-0.14044783,-0.02402091,-0.0 3075645,0.04372786,0.02050372,-0.09127574,-0.08210893,0.02775569,0.109 10887,0.17348084,0.00415555,-0.00145276,-0.00139895,-0.00065896,0.0014 1049,-0.00049242,0.00050601,0.00064960,-0.00150610,-0.00044317,-0.0012 9654,0.00071946,-0.02038020,0.00267335,0.00322674,0.00234443,-0.002043 93,-0.00094311,0.00125043,0.01693726,0.02631600,-0.00315982,-0.0010992 0,0.00223885,-0.00301844,-0.00631598,-0.00290651,0.00188652,-0.0004613 7,-0.00053514,-0.00062672,0.00009226,0.00051038,-0.00142320,0.00049130 ,0.00132641,-0.00032345,-0.00075032,-0.00005684,-0.00055846,-0.0006188 2,-0.00035540,0.00016076,0.00017438,-0.00003842,0.04448348,0.00362000, 0.03393828,-0.02744272,-0.05643031,-0.04120929,-0.03278235,0.08902303, -0.00009321,0.09480914,0.01775627,-0.10311312,-0.05877883,-0.06235871, 0.08437240\\-0.00000014,0.00000307,-0.00000138,-0.00000167,0.00000012, -0.00000006,-0.00000507,-0.00000012,-0.00000340,0.00000131,0.00000060, -0.00000079,0.00000677,0.00000076,-0.00000091,-0.00000569,-0.00000044, 0.00000366,0.00000153,0.00000252,0.00000054,0.00000288,-0.00000277,-0. 00000054,0.00000037,0.00000040,-0.00000197,0.00000053,0.00000010,0.000 00607,0.00000022,-0.00000664,-0.00000090,0.00000220,0.00000284,-0.0000 0050,0.00000338,-0.00000251,0.00000287,-0.00000002,0.00000083,-0.00000 107,0.00000152,-0.00000059,-0.00000014,-0.00001092,-0.00000073,-0.0000 0730,0.00000640,0.00000324,-0.00000021,0.,-0.00000305,0.00001013,-0.00 000619,-0.00000131,0.00000284,0.00000259,0.00000368,-0.00000693\\\@ YOU SHOULDN'T LET PEOPLE DRIVE YOU CRAZY WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE. Job cpu time: 2 days 19 hours 48 minutes 32.1 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 26 01:42:55 2017.