Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343694/Gau-26694.inp" -scrdir="/scratch/7343694/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 26699. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Aug-2017 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-ts065.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 -0.2734 2.28314 -0.32766 1 -0.14788 2.37369 -1.41253 1 -1.32887 2.43793 -0.08468 1 0.30953 3.07467 0.15317 6 0.20158 0.92463 0.17409 1 0.04942 0.81857 1.25372 6 -0.42338 -0.25552 -0.57662 1 -0.07747 -0.24296 -1.61795 6 -1.9544 -0.32423 -0.52791 1 -2.24383 -1.22957 -1.0756 1 -2.35085 0.52195 -1.10264 6 -2.57799 -0.35325 0.87514 1 -2.39438 0.5734 1.43179 1 -3.66393 -0.47707 0.79831 1 -2.18687 -1.18645 1.46781 8 1.65544 0.94996 -0.03048 8 2.27469 -0.01282 0.7451 1 1.96437 -1.02376 0.19519 8 0.02915 -1.53142 -0.01151 8 1.32025 -1.81685 -0.41672 Add virtual bond connecting atoms O17 and H18 Dist= 2.25D+00. Add virtual bond connecting atoms O20 and H18 Dist= 2.25D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0959 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0941 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0943 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5241 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0954 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5319 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4684 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0974 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5333 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.467 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.097 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0971 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5357 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0965 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0957 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0947 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3827 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.1919 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.1909 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.383 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5822 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3126 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.3374 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.2991 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.7097 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.5162 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.5592 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 113.466 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 104.3187 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.5921 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 106.051 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 110.4217 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.1237 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 115.2321 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 110.818 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.2061 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 106.1569 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 104.8801 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 106.5333 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.0368 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 115.8065 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.2403 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.4763 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.2716 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.3251 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 109.9101 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.3419 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.2818 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.9709 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.8216 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 110.6866 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 102.4262 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 160.5068 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 110.7703 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 102.5295 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -178.2598 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -52.5426 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 67.6816 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -57.3669 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 68.3502 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -171.4255 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 61.9819 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -172.3009 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -52.0767 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 65.8324 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -58.746 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -177.6204 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -167.9369 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 67.4846 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -51.3898 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -50.8679 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -175.4464 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 65.6792 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 161.0801 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 43.1714 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -76.6731 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) -178.1928 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 68.0121 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -56.1963 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) 57.7959 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) -55.9992 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 179.7924 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) -56.0701 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -169.8653 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) 65.9264 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) -76.4808 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) 41.8823 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) 158.5656 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 64.8201 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -175.8202 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -56.4142 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -174.7626 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -55.4029 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 64.0031 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -58.2209 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 61.1388 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) -179.4552 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 71.8801 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) -34.1843 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) -33.4848 calculate D2E/DX2 analytically ! ! D46 D(7,19,20,18) 71.3845 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 -0.273395 2.283140 -0.327657 2 1 0 -0.147877 2.373687 -1.412525 3 1 0 -1.328872 2.437926 -0.084677 4 1 0 0.309531 3.074672 0.153167 5 6 0 0.201575 0.924628 0.174086 6 1 0 0.049421 0.818572 1.253719 7 6 0 -0.423376 -0.255518 -0.576617 8 1 0 -0.077471 -0.242959 -1.617953 9 6 0 -1.954398 -0.324234 -0.527909 10 1 0 -2.243832 -1.229569 -1.075598 11 1 0 -2.350852 0.521953 -1.102637 12 6 0 -2.577993 -0.353254 0.875136 13 1 0 -2.394378 0.573395 1.431788 14 1 0 -3.663932 -0.477072 0.798314 15 1 0 -2.186865 -1.186454 1.467814 16 8 0 1.655441 0.949958 -0.030481 17 8 0 2.274686 -0.012819 0.745103 18 1 0 1.964372 -1.023760 0.195188 19 8 0 0.029154 -1.531415 -0.011510 20 8 0 1.320252 -1.816845 -0.416715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095852 0.000000 3 H 1.094089 1.778217 0.000000 4 H 1.094311 1.775385 1.773804 0.000000 5 C 1.524105 2.176976 2.167786 2.152854 0.000000 6 H 2.179431 3.092922 2.512629 2.523660 1.095448 7 C 2.555242 2.772609 2.883846 3.487105 1.531948 8 H 2.843313 2.625642 3.332279 3.780650 2.156972 9 C 3.108741 3.365240 2.866577 4.140266 2.588566 10 H 4.096482 4.182105 3.907633 5.153253 3.490314 11 H 2.831643 2.894486 2.398257 3.895004 2.882196 12 C 3.702493 4.309880 3.205032 4.539792 3.138543 13 H 3.243061 4.046966 2.628963 3.899023 2.905882 14 H 4.514679 5.037587 3.837889 5.368380 4.158914 15 H 4.350077 5.012826 4.035159 5.110527 3.440210 16 O 2.363492 2.681232 3.335133 2.521827 1.468406 17 O 3.593739 4.027354 4.436250 3.707401 2.345774 18 H 4.026978 4.311494 4.786131 4.420114 2.627568 19 O 3.839572 4.152590 4.195862 4.617550 2.469073 20 O 4.399718 4.550560 5.023065 5.027252 3.019298 6 7 8 9 10 6 H 0.000000 7 C 2.174244 0.000000 8 H 3.064221 1.097355 0.000000 9 C 2.914703 1.533337 2.172017 0.000000 10 H 3.857410 2.124104 2.441448 1.096981 0.000000 11 H 3.376641 2.143903 2.453345 1.097051 1.754997 12 C 2.901690 2.599906 3.532742 1.535659 2.164476 13 H 2.462514 2.933536 3.916045 2.199939 3.091978 14 H 3.959176 3.527141 4.330803 2.169040 2.468700 15 H 3.011136 2.855912 3.855085 2.186407 2.544415 16 O 2.060517 2.464329 2.635546 3.860303 4.587694 17 O 2.429343 3.014197 3.342101 4.427493 5.021199 18 H 2.860369 2.624351 2.840115 4.045858 4.400709 19 O 2.669017 1.466984 2.062073 2.378746 2.527817 20 O 3.369092 2.345964 2.423576 3.600498 3.671745 11 12 13 14 15 11 H 0.000000 12 C 2.174665 0.000000 13 H 2.535321 1.096474 0.000000 14 H 2.517110 1.095671 1.765372 0.000000 15 H 3.090755 1.094747 1.772407 1.770079 0.000000 16 O 4.169303 4.521113 4.322160 5.569474 4.644616 17 O 5.009563 4.866343 4.755559 5.956975 4.669600 18 H 4.763899 4.641658 4.804038 5.686865 4.344976 19 O 3.327357 2.995233 3.519495 3.925091 2.686659 20 O 4.406526 4.359735 4.788391 5.302205 4.030969 16 17 18 19 20 16 O 0.000000 17 O 1.382727 0.000000 18 H 2.010455 1.191932 0.000000 19 O 2.966881 2.814429 2.011344 0.000000 20 O 2.813668 2.348462 1.190924 1.382966 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 -0.273395 2.283140 -0.327657 2 1 0 -0.147877 2.373687 -1.412525 3 1 0 -1.328872 2.437926 -0.084677 4 1 0 0.309530 3.074672 0.153167 5 6 0 0.201575 0.924628 0.174086 6 1 0 0.049421 0.818572 1.253719 7 6 0 -0.423376 -0.255518 -0.576617 8 1 0 -0.077471 -0.242959 -1.617953 9 6 0 -1.954398 -0.324234 -0.527909 10 1 0 -2.243832 -1.229569 -1.075598 11 1 0 -2.350852 0.521953 -1.102637 12 6 0 -2.577993 -0.353255 0.875136 13 1 0 -2.394378 0.573395 1.431788 14 1 0 -3.663932 -0.477073 0.798314 15 1 0 -2.186865 -1.186454 1.467814 16 8 0 1.655441 0.949958 -0.030481 17 8 0 2.274686 -0.012818 0.745103 18 1 0 1.964372 -1.023759 0.195188 19 8 0 0.029155 -1.531415 -0.011510 20 8 0 1.320253 -1.816845 -0.416715 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0133808 1.3788762 0.9520400 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 514.0129209488 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 = 514.0003582327 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.35D-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) = -497.829860697 A.U. after 23 cycles NFock= 23 Conv=0.82D-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 0.79569645D+02 **** Warning!!: The largest beta MO coefficient is 0.75969955D+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= 1.67D-01 1.11D-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= 8.74D-03 2.35D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.41D-04 3.10D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 7.87D-06 3.53D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.30D-07 4.30D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.10D-09 3.45D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.60D-11 3.17D-07. 44 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.65D-13 2.96D-08. 20 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 5.21D-14 1.27D-08. 14 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.78D-14 7.63D-09. 6 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.99D-14 9.93D-09. 2 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.16D-14 6.01D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 485 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 -- -19.35020 -19.34962 -19.33050 -19.33033 -10.36871 Alpha occ. eigenvalues -- -10.36681 -10.31190 -10.30513 -10.29315 -1.27632 Alpha occ. eigenvalues -- -1.25006 -1.03405 -0.98213 -0.90436 -0.85924 Alpha occ. eigenvalues -- -0.79871 -0.74593 -0.68459 -0.66136 -0.62869 Alpha occ. eigenvalues -- -0.61064 -0.58130 -0.54663 -0.54057 -0.53412 Alpha occ. eigenvalues -- -0.53232 -0.51823 -0.49700 -0.48921 -0.46977 Alpha occ. eigenvalues -- -0.45588 -0.44909 -0.44445 -0.39036 -0.38613 Alpha occ. eigenvalues -- -0.37829 -0.36701 Alpha virt. eigenvalues -- 0.02536 0.03401 0.03561 0.04446 0.05413 Alpha virt. eigenvalues -- 0.05587 0.05975 0.06224 0.06354 0.07802 Alpha virt. eigenvalues -- 0.08531 0.09539 0.10266 0.10865 0.11127 Alpha virt. eigenvalues -- 0.11289 0.11940 0.12159 0.12525 0.12723 Alpha virt. eigenvalues -- 0.13197 0.13595 0.13999 0.14374 0.15091 Alpha virt. eigenvalues -- 0.15303 0.15548 0.16063 0.16627 0.17661 Alpha virt. eigenvalues -- 0.18149 0.18726 0.18858 0.19269 0.20179 Alpha virt. eigenvalues -- 0.20718 0.21122 0.21306 0.22260 0.22723 Alpha virt. eigenvalues -- 0.22814 0.23695 0.24340 0.24992 0.25329 Alpha virt. eigenvalues -- 0.25484 0.26549 0.26812 0.27977 0.28099 Alpha virt. eigenvalues -- 0.28619 0.29075 0.29460 0.29808 0.30287 Alpha virt. eigenvalues -- 0.30766 0.31691 0.32142 0.32199 0.32865 Alpha virt. eigenvalues -- 0.33397 0.34028 0.34762 0.34829 0.34976 Alpha virt. eigenvalues -- 0.36091 0.36728 0.36800 0.37325 0.38273 Alpha virt. eigenvalues -- 0.38495 0.38770 0.39240 0.39413 0.39947 Alpha virt. eigenvalues -- 0.40092 0.40360 0.40755 0.41411 0.41825 Alpha virt. eigenvalues -- 0.42016 0.43509 0.44081 0.44420 0.45014 Alpha virt. eigenvalues -- 0.45631 0.46157 0.46996 0.47058 0.48009 Alpha virt. eigenvalues -- 0.48842 0.49076 0.49484 0.49936 0.50237 Alpha virt. eigenvalues -- 0.50673 0.51000 0.51833 0.52159 0.52363 Alpha virt. eigenvalues -- 0.53216 0.53969 0.54742 0.55285 0.55714 Alpha virt. eigenvalues -- 0.56482 0.57208 0.57606 0.58104 0.58888 Alpha virt. eigenvalues -- 0.59282 0.59741 0.59982 0.60699 0.61826 Alpha virt. eigenvalues -- 0.62051 0.62645 0.62984 0.63425 0.64279 Alpha virt. eigenvalues -- 0.64679 0.66171 0.66887 0.67737 0.68984 Alpha virt. eigenvalues -- 0.69388 0.69958 0.70286 0.72114 0.73338 Alpha virt. eigenvalues -- 0.74274 0.74667 0.75761 0.76152 0.76396 Alpha virt. eigenvalues -- 0.78251 0.78494 0.78782 0.79024 0.80233 Alpha virt. eigenvalues -- 0.80733 0.81058 0.82157 0.82381 0.82685 Alpha virt. eigenvalues -- 0.83140 0.84020 0.85420 0.85475 0.86060 Alpha virt. eigenvalues -- 0.86456 0.87294 0.87570 0.88388 0.89029 Alpha virt. eigenvalues -- 0.89883 0.90502 0.90749 0.91012 0.91434 Alpha virt. eigenvalues -- 0.92636 0.93705 0.94255 0.94446 0.95184 Alpha virt. eigenvalues -- 0.95975 0.96619 0.97008 0.97432 0.98694 Alpha virt. eigenvalues -- 0.98940 0.99480 1.00168 1.01162 1.01798 Alpha virt. eigenvalues -- 1.02981 1.03506 1.03810 1.04598 1.04797 Alpha virt. eigenvalues -- 1.05468 1.06334 1.06778 1.08030 1.08243 Alpha virt. eigenvalues -- 1.09856 1.10769 1.10960 1.11318 1.12448 Alpha virt. eigenvalues -- 1.13161 1.13740 1.14510 1.15259 1.15735 Alpha virt. eigenvalues -- 1.15918 1.17918 1.18055 1.18884 1.19540 Alpha virt. eigenvalues -- 1.19938 1.20587 1.21635 1.22661 1.23307 Alpha virt. eigenvalues -- 1.24096 1.24956 1.25502 1.26121 1.26906 Alpha virt. eigenvalues -- 1.28200 1.28725 1.30208 1.30477 1.31282 Alpha virt. eigenvalues -- 1.32213 1.32493 1.33576 1.34703 1.35507 Alpha virt. eigenvalues -- 1.36318 1.37086 1.38467 1.39930 1.40278 Alpha virt. eigenvalues -- 1.40614 1.41270 1.42050 1.42406 1.42713 Alpha virt. eigenvalues -- 1.43450 1.44716 1.45305 1.45583 1.47245 Alpha virt. eigenvalues -- 1.48022 1.49352 1.49629 1.50033 1.50828 Alpha virt. eigenvalues -- 1.51299 1.53012 1.53459 1.53668 1.54398 Alpha virt. eigenvalues -- 1.55292 1.56169 1.57436 1.57869 1.59134 Alpha virt. eigenvalues -- 1.59538 1.60471 1.60754 1.61159 1.61700 Alpha virt. eigenvalues -- 1.62219 1.63374 1.63669 1.65328 1.65678 Alpha virt. eigenvalues -- 1.65805 1.66239 1.67358 1.68713 1.69826 Alpha virt. eigenvalues -- 1.70264 1.70723 1.71244 1.71802 1.73432 Alpha virt. eigenvalues -- 1.75169 1.75217 1.75969 1.76739 1.77808 Alpha virt. eigenvalues -- 1.78094 1.79159 1.80104 1.80821 1.81079 Alpha virt. eigenvalues -- 1.81857 1.82219 1.83235 1.83991 1.84924 Alpha virt. eigenvalues -- 1.86444 1.87007 1.87181 1.88670 1.89108 Alpha virt. eigenvalues -- 1.90562 1.91401 1.92119 1.93558 1.95065 Alpha virt. eigenvalues -- 1.96168 1.97161 1.97885 1.98848 1.99493 Alpha virt. eigenvalues -- 2.00603 2.02441 2.04124 2.05075 2.06396 Alpha virt. eigenvalues -- 2.06801 2.08483 2.09386 2.09732 2.11721 Alpha virt. eigenvalues -- 2.13693 2.13858 2.13968 2.14956 2.15945 Alpha virt. eigenvalues -- 2.16595 2.17408 2.18317 2.19007 2.20716 Alpha virt. eigenvalues -- 2.21532 2.22925 2.24658 2.25764 2.27060 Alpha virt. eigenvalues -- 2.27770 2.28940 2.29641 2.30953 2.31074 Alpha virt. eigenvalues -- 2.32813 2.33202 2.34698 2.37540 2.38611 Alpha virt. eigenvalues -- 2.39124 2.39842 2.40883 2.43240 2.44556 Alpha virt. eigenvalues -- 2.46061 2.46238 2.49528 2.50240 2.52589 Alpha virt. eigenvalues -- 2.54053 2.56336 2.56999 2.57619 2.58762 Alpha virt. eigenvalues -- 2.59943 2.61149 2.63389 2.65682 2.68123 Alpha virt. eigenvalues -- 2.69812 2.71904 2.72669 2.74183 2.77339 Alpha virt. eigenvalues -- 2.79281 2.81070 2.82052 2.85842 2.87968 Alpha virt. eigenvalues -- 2.88545 2.90261 2.91583 2.92083 2.94131 Alpha virt. eigenvalues -- 2.96181 2.97559 2.98711 3.00954 3.03675 Alpha virt. eigenvalues -- 3.06815 3.09208 3.10220 3.12406 3.13870 Alpha virt. eigenvalues -- 3.14300 3.17118 3.19076 3.20979 3.21942 Alpha virt. eigenvalues -- 3.22987 3.24626 3.27032 3.27520 3.29442 Alpha virt. eigenvalues -- 3.29942 3.30726 3.32537 3.33515 3.34686 Alpha virt. eigenvalues -- 3.35854 3.37683 3.38953 3.41655 3.42266 Alpha virt. eigenvalues -- 3.44579 3.44832 3.46592 3.47506 3.48695 Alpha virt. eigenvalues -- 3.50093 3.50885 3.52405 3.52595 3.53337 Alpha virt. eigenvalues -- 3.55415 3.57116 3.58740 3.58868 3.59856 Alpha virt. eigenvalues -- 3.61629 3.62518 3.65243 3.66590 3.68431 Alpha virt. eigenvalues -- 3.69043 3.69280 3.71239 3.72114 3.73153 Alpha virt. eigenvalues -- 3.74106 3.76247 3.76620 3.77704 3.78666 Alpha virt. eigenvalues -- 3.80384 3.81382 3.83493 3.83716 3.85257 Alpha virt. eigenvalues -- 3.87084 3.88929 3.91324 3.92358 3.93730 Alpha virt. eigenvalues -- 3.95276 3.96909 3.98179 3.98619 3.99374 Alpha virt. eigenvalues -- 4.01966 4.02309 4.03499 4.03979 4.05097 Alpha virt. eigenvalues -- 4.05629 4.07221 4.09010 4.09869 4.10969 Alpha virt. eigenvalues -- 4.11846 4.13153 4.15034 4.15682 4.16999 Alpha virt. eigenvalues -- 4.18410 4.20073 4.20331 4.21629 4.22971 Alpha virt. eigenvalues -- 4.25248 4.26940 4.29711 4.29979 4.32575 Alpha virt. eigenvalues -- 4.33943 4.35119 4.38102 4.38880 4.40127 Alpha virt. eigenvalues -- 4.41395 4.44608 4.44993 4.46801 4.47295 Alpha virt. eigenvalues -- 4.50027 4.52529 4.53043 4.53842 4.56710 Alpha virt. eigenvalues -- 4.58022 4.60166 4.60285 4.61305 4.62665 Alpha virt. eigenvalues -- 4.64856 4.65468 4.66538 4.67882 4.69355 Alpha virt. eigenvalues -- 4.70456 4.71544 4.73723 4.74978 4.78359 Alpha virt. eigenvalues -- 4.80489 4.82797 4.84253 4.86131 4.87935 Alpha virt. eigenvalues -- 4.90217 4.92358 4.93346 4.94683 4.96973 Alpha virt. eigenvalues -- 4.99018 4.99399 5.01389 5.01691 5.02498 Alpha virt. eigenvalues -- 5.03075 5.04451 5.06295 5.06584 5.08795 Alpha virt. eigenvalues -- 5.10794 5.13680 5.14134 5.16242 5.18492 Alpha virt. eigenvalues -- 5.20113 5.21184 5.21566 5.24269 5.25237 Alpha virt. eigenvalues -- 5.27361 5.28876 5.31776 5.32705 5.35578 Alpha virt. eigenvalues -- 5.39104 5.39510 5.40222 5.41726 5.46788 Alpha virt. eigenvalues -- 5.49910 5.51716 5.52992 5.53881 5.58852 Alpha virt. eigenvalues -- 5.61703 5.63449 5.64603 5.70143 5.71528 Alpha virt. eigenvalues -- 5.72639 5.72949 5.79861 5.83664 5.84784 Alpha virt. eigenvalues -- 5.90654 5.91611 5.94549 5.95666 5.96477 Alpha virt. eigenvalues -- 5.97610 5.98783 6.04633 6.05206 6.16756 Alpha virt. eigenvalues -- 6.19262 6.23368 6.26056 6.29273 6.30762 Alpha virt. eigenvalues -- 6.36875 6.38996 6.42278 6.42449 6.48596 Alpha virt. eigenvalues -- 6.51678 6.52742 6.53201 6.56739 6.57660 Alpha virt. eigenvalues -- 6.59159 6.61413 6.63040 6.63962 6.66795 Alpha virt. eigenvalues -- 6.70779 6.71951 6.73601 6.76209 6.83083 Alpha virt. eigenvalues -- 6.85463 6.90613 6.91501 6.93624 6.97551 Alpha virt. eigenvalues -- 7.01044 7.01863 7.02466 7.03853 7.07730 Alpha virt. eigenvalues -- 7.08544 7.10721 7.11088 7.14072 7.17256 Alpha virt. eigenvalues -- 7.28708 7.30210 7.35854 7.37168 7.42424 Alpha virt. eigenvalues -- 7.46227 7.48279 7.58214 7.77547 7.78472 Alpha virt. eigenvalues -- 7.92242 7.92432 8.04783 8.34140 8.39581 Alpha virt. eigenvalues -- 8.57361 13.90653 14.66744 14.93664 15.01021 Alpha virt. eigenvalues -- 16.99312 17.38612 17.56466 18.07649 18.79160 Beta occ. eigenvalues -- -19.34614 -19.34558 -19.32060 -19.32042 -10.36876 Beta occ. eigenvalues -- -10.36686 -10.31191 -10.30515 -10.29315 -1.26050 Beta occ. eigenvalues -- -1.23416 -1.01797 -0.96131 -0.89904 -0.85569 Beta occ. eigenvalues -- -0.79633 -0.74386 -0.68150 -0.64304 -0.62205 Beta occ. eigenvalues -- -0.59210 -0.57653 -0.54240 -0.53391 -0.51913 Beta occ. eigenvalues -- -0.51735 -0.50148 -0.48600 -0.48165 -0.46476 Beta occ. eigenvalues -- -0.45104 -0.44403 -0.44058 -0.37876 -0.37293 Beta occ. eigenvalues -- -0.33615 Beta virt. eigenvalues -- -0.10378 0.02537 0.03406 0.03555 0.04440 Beta virt. eigenvalues -- 0.05416 0.05581 0.05979 0.06235 0.06359 Beta virt. eigenvalues -- 0.07814 0.08552 0.09787 0.10351 0.10912 Beta virt. eigenvalues -- 0.11203 0.11322 0.12039 0.12330 0.12729 Beta virt. eigenvalues -- 0.12952 0.13219 0.13784 0.14075 0.14522 Beta virt. eigenvalues -- 0.15192 0.15348 0.15668 0.16098 0.16624 Beta virt. eigenvalues -- 0.17689 0.18205 0.18780 0.18838 0.19428 Beta virt. eigenvalues -- 0.20185 0.20821 0.21352 0.21418 0.22301 Beta virt. eigenvalues -- 0.22781 0.22939 0.23735 0.24401 0.25037 Beta virt. eigenvalues -- 0.25341 0.25492 0.26605 0.26837 0.28025 Beta virt. eigenvalues -- 0.28127 0.28675 0.29119 0.29556 0.29862 Beta virt. eigenvalues -- 0.30322 0.30800 0.31719 0.32189 0.32257 Beta virt. eigenvalues -- 0.32899 0.33488 0.34119 0.34772 0.34976 Beta virt. eigenvalues -- 0.35085 0.36131 0.36764 0.36929 0.37380 Beta virt. eigenvalues -- 0.38313 0.38608 0.38803 0.39267 0.39579 Beta virt. eigenvalues -- 0.40001 0.40249 0.40453 0.40817 0.41762 Beta virt. eigenvalues -- 0.41956 0.42124 0.43532 0.44096 0.44500 Beta virt. eigenvalues -- 0.45072 0.45702 0.46192 0.47051 0.47378 Beta virt. eigenvalues -- 0.48031 0.48885 0.49132 0.49535 0.49982 Beta virt. eigenvalues -- 0.50303 0.50698 0.51417 0.51887 0.52195 Beta virt. eigenvalues -- 0.52384 0.53227 0.54018 0.54770 0.55341 Beta virt. eigenvalues -- 0.55755 0.56511 0.57235 0.57629 0.58145 Beta virt. eigenvalues -- 0.58922 0.59329 0.59769 0.60000 0.60766 Beta virt. eigenvalues -- 0.61883 0.62217 0.62739 0.63025 0.63459 Beta virt. eigenvalues -- 0.64315 0.64772 0.66203 0.66956 0.67779 Beta virt. eigenvalues -- 0.69030 0.69427 0.70011 0.70361 0.72170 Beta virt. eigenvalues -- 0.73384 0.74299 0.74691 0.75780 0.76212 Beta virt. eigenvalues -- 0.76471 0.78269 0.78557 0.78931 0.79078 Beta virt. eigenvalues -- 0.80368 0.80789 0.81094 0.82176 0.82431 Beta virt. eigenvalues -- 0.82761 0.83191 0.84053 0.85497 0.85503 Beta virt. eigenvalues -- 0.86139 0.86505 0.87428 0.87613 0.88443 Beta virt. eigenvalues -- 0.89062 0.89961 0.90573 0.90789 0.91047 Beta virt. eigenvalues -- 0.91479 0.92730 0.93775 0.94309 0.94493 Beta virt. eigenvalues -- 0.95253 0.96085 0.96814 0.97075 0.97524 Beta virt. eigenvalues -- 0.98794 0.99216 0.99512 1.00200 1.01261 Beta virt. eigenvalues -- 1.01856 1.03065 1.03543 1.03873 1.04731 Beta virt. eigenvalues -- 1.04973 1.05486 1.06374 1.06881 1.08060 Beta virt. eigenvalues -- 1.08374 1.09915 1.10851 1.10995 1.11398 Beta virt. eigenvalues -- 1.12451 1.13269 1.13748 1.14555 1.15282 Beta virt. eigenvalues -- 1.15788 1.15984 1.17948 1.18086 1.18995 Beta virt. eigenvalues -- 1.19589 1.20016 1.20636 1.21688 1.22773 Beta virt. eigenvalues -- 1.23359 1.24214 1.25030 1.25553 1.26271 Beta virt. eigenvalues -- 1.27010 1.28218 1.28798 1.30338 1.30688 Beta virt. eigenvalues -- 1.31367 1.32284 1.32513 1.33628 1.34796 Beta virt. eigenvalues -- 1.35575 1.36358 1.37178 1.38532 1.40000 Beta virt. eigenvalues -- 1.40339 1.40692 1.41317 1.42148 1.42446 Beta virt. eigenvalues -- 1.42773 1.43582 1.44798 1.45472 1.45707 Beta virt. eigenvalues -- 1.47339 1.48103 1.49478 1.49708 1.50059 Beta virt. eigenvalues -- 1.50889 1.51400 1.53091 1.53526 1.53737 Beta virt. eigenvalues -- 1.54478 1.55329 1.56220 1.57472 1.57928 Beta virt. eigenvalues -- 1.59167 1.59593 1.60504 1.60869 1.61243 Beta virt. eigenvalues -- 1.61776 1.62291 1.63431 1.63712 1.65393 Beta virt. eigenvalues -- 1.65729 1.65867 1.66284 1.67466 1.68774 Beta virt. eigenvalues -- 1.69886 1.70300 1.70800 1.71373 1.71907 Beta virt. eigenvalues -- 1.73652 1.75216 1.75294 1.76136 1.76865 Beta virt. eigenvalues -- 1.77906 1.78194 1.79319 1.80359 1.80970 Beta virt. eigenvalues -- 1.81169 1.81974 1.82482 1.83294 1.84092 Beta virt. eigenvalues -- 1.84976 1.86538 1.87080 1.87314 1.88818 Beta virt. eigenvalues -- 1.89204 1.90702 1.91464 1.92224 1.93646 Beta virt. eigenvalues -- 1.95116 1.96315 1.97342 1.98017 1.98993 Beta virt. eigenvalues -- 1.99663 2.00742 2.02660 2.04262 2.05197 Beta virt. eigenvalues -- 2.06576 2.07003 2.08640 2.09502 2.09918 Beta virt. eigenvalues -- 2.11832 2.13825 2.13984 2.14406 2.15121 Beta virt. eigenvalues -- 2.16069 2.16797 2.17585 2.18466 2.19195 Beta virt. eigenvalues -- 2.20860 2.21826 2.23128 2.24794 2.26018 Beta virt. eigenvalues -- 2.27352 2.27946 2.29110 2.29879 2.31098 Beta virt. eigenvalues -- 2.31321 2.33047 2.33547 2.35021 2.37756 Beta virt. eigenvalues -- 2.38915 2.39350 2.40230 2.41134 2.43523 Beta virt. eigenvalues -- 2.45005 2.46350 2.46525 2.49787 2.50493 Beta virt. eigenvalues -- 2.52959 2.54436 2.56657 2.57622 2.57962 Beta virt. eigenvalues -- 2.59062 2.60124 2.61431 2.63689 2.66163 Beta virt. eigenvalues -- 2.68413 2.70286 2.72257 2.72892 2.74627 Beta virt. eigenvalues -- 2.77712 2.79685 2.81400 2.82377 2.86230 Beta virt. eigenvalues -- 2.88343 2.88854 2.90664 2.91879 2.92436 Beta virt. eigenvalues -- 2.94395 2.96369 2.97989 2.98974 3.01397 Beta virt. eigenvalues -- 3.03964 3.07161 3.09516 3.10670 3.12588 Beta virt. eigenvalues -- 3.14128 3.14678 3.17656 3.19356 3.21166 Beta virt. eigenvalues -- 3.22105 3.23352 3.24756 3.27172 3.27822 Beta virt. eigenvalues -- 3.29637 3.30271 3.31022 3.32762 3.33899 Beta virt. eigenvalues -- 3.34982 3.36038 3.37935 3.39136 3.41738 Beta virt. eigenvalues -- 3.42376 3.44664 3.44936 3.46653 3.47624 Beta virt. eigenvalues -- 3.48762 3.50168 3.50942 3.52452 3.52658 Beta virt. eigenvalues -- 3.53418 3.55479 3.57172 3.58814 3.58972 Beta virt. eigenvalues -- 3.59931 3.61655 3.62574 3.65288 3.66637 Beta virt. eigenvalues -- 3.68503 3.69072 3.69308 3.71296 3.72152 Beta virt. eigenvalues -- 3.73198 3.74160 3.76270 3.76659 3.77743 Beta virt. eigenvalues -- 3.78691 3.80411 3.81437 3.83547 3.83765 Beta virt. eigenvalues -- 3.85300 3.87123 3.88986 3.91368 3.92408 Beta virt. eigenvalues -- 3.93818 3.95321 3.96948 3.98206 3.98659 Beta virt. eigenvalues -- 3.99359 4.01899 4.02371 4.03554 4.04040 Beta virt. eigenvalues -- 4.05121 4.05677 4.07272 4.09102 4.09881 Beta virt. eigenvalues -- 4.10982 4.11879 4.13161 4.15022 4.15730 Beta virt. eigenvalues -- 4.17052 4.18454 4.20169 4.20430 4.21724 Beta virt. eigenvalues -- 4.22973 4.25289 4.27017 4.29797 4.30010 Beta virt. eigenvalues -- 4.32620 4.33965 4.36388 4.38152 4.38792 Beta virt. eigenvalues -- 4.40416 4.41668 4.44654 4.45448 4.46912 Beta virt. eigenvalues -- 4.47421 4.50153 4.52669 4.53087 4.53847 Beta virt. eigenvalues -- 4.56886 4.58173 4.60332 4.60348 4.61405 Beta virt. eigenvalues -- 4.63045 4.65042 4.65671 4.66645 4.67948 Beta virt. eigenvalues -- 4.69435 4.70944 4.71641 4.73881 4.75100 Beta virt. eigenvalues -- 4.78513 4.80647 4.82930 4.84413 4.86366 Beta virt. eigenvalues -- 4.88040 4.90307 4.92486 4.93440 4.94812 Beta virt. eigenvalues -- 4.97129 4.99014 4.99490 5.01492 5.01800 Beta virt. eigenvalues -- 5.02658 5.03253 5.04605 5.06494 5.06656 Beta virt. eigenvalues -- 5.08956 5.10872 5.13763 5.14229 5.16343 Beta virt. eigenvalues -- 5.18552 5.20164 5.21250 5.21709 5.24320 Beta virt. eigenvalues -- 5.25286 5.27391 5.28958 5.31844 5.32829 Beta virt. eigenvalues -- 5.35620 5.39133 5.39577 5.40259 5.41786 Beta virt. eigenvalues -- 5.46812 5.49955 5.51759 5.53090 5.53994 Beta virt. eigenvalues -- 5.59021 5.61779 5.63587 5.65033 5.70882 Beta virt. eigenvalues -- 5.72193 5.72993 5.73901 5.79992 5.84071 Beta virt. eigenvalues -- 5.84914 5.90896 5.91742 5.94862 5.95748 Beta virt. eigenvalues -- 5.96599 5.97719 5.98936 6.04810 6.05520 Beta virt. eigenvalues -- 6.17716 6.20451 6.24186 6.26929 6.29788 Beta virt. eigenvalues -- 6.31497 6.37428 6.40047 6.43103 6.44024 Beta virt. eigenvalues -- 6.50042 6.51947 6.53162 6.54146 6.57043 Beta virt. eigenvalues -- 6.58679 6.59751 6.62334 6.63519 6.64714 Beta virt. eigenvalues -- 6.67711 6.71277 6.72607 6.74465 6.77585 Beta virt. eigenvalues -- 6.85085 6.86853 6.92644 6.93137 6.94746 Beta virt. eigenvalues -- 6.99034 7.02409 7.03981 7.04447 7.05563 Beta virt. eigenvalues -- 7.08552 7.10013 7.11387 7.12304 7.15525 Beta virt. eigenvalues -- 7.19300 7.30856 7.31902 7.37556 7.38378 Beta virt. eigenvalues -- 7.44089 7.47928 7.50245 7.60242 7.78279 Beta virt. eigenvalues -- 7.79292 7.93699 7.93730 8.06968 8.34898 Beta virt. eigenvalues -- 8.40120 8.59321 13.92064 14.68015 14.94287 Beta virt. eigenvalues -- 15.01647 16.99321 17.38620 17.56472 18.07653 Beta virt. eigenvalues -- 18.79159 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.145020 0.371472 0.315932 0.529845 -0.362913 -0.153239 2 H 0.371472 0.404734 -0.023306 0.007834 0.006492 -0.001530 3 H 0.315932 -0.023306 0.390210 -0.034978 0.001971 0.015166 4 H 0.529845 0.007834 -0.034978 0.467158 -0.108390 -0.060911 5 C -0.362913 0.006492 0.001971 -0.108390 6.338957 0.432454 6 H -0.153239 -0.001530 0.015166 -0.060911 0.432454 0.686801 7 C 0.107206 -0.035074 -0.003044 0.026017 -0.411701 -0.163065 8 H -0.034173 -0.029479 0.013024 -0.006788 -0.136303 0.004335 9 C 0.022290 0.016486 -0.024276 0.009400 0.047504 -0.038249 10 H 0.004946 0.001320 -0.001411 0.000905 0.027696 -0.001810 11 H -0.009432 -0.000811 -0.001092 -0.001059 -0.007934 0.014672 12 C 0.012847 -0.001342 0.008201 -0.003134 -0.112402 0.000816 13 H 0.002267 -0.000058 0.005496 -0.001993 -0.011066 -0.005776 14 H -0.002106 -0.000196 -0.001543 -0.000107 0.012649 -0.000666 15 H 0.003603 0.000167 0.001715 -0.000163 -0.011906 -0.000613 16 O 0.035784 0.010818 -0.007717 0.034653 -0.159775 -0.085766 17 O -0.015745 -0.005158 0.002267 -0.005800 -0.170821 0.015564 18 H 0.008707 -0.000618 0.000030 0.000630 -0.000935 -0.000727 19 O -0.001320 0.004282 0.003645 -0.003209 0.046380 0.054357 20 O -0.008203 -0.002295 0.000363 -0.001048 0.068091 0.003458 7 8 9 10 11 12 1 C 0.107206 -0.034173 0.022290 0.004946 -0.009432 0.012847 2 H -0.035074 -0.029479 0.016486 0.001320 -0.000811 -0.001342 3 H -0.003044 0.013024 -0.024276 -0.001411 -0.001092 0.008201 4 H 0.026017 -0.006788 0.009400 0.000905 -0.001059 -0.003134 5 C -0.411701 -0.136303 0.047504 0.027696 -0.007934 -0.112402 6 H -0.163065 0.004335 -0.038249 -0.001810 0.014672 0.000816 7 C 6.128748 0.384982 -0.165897 -0.123314 -0.015281 0.018679 8 H 0.384982 0.775951 -0.241440 -0.064615 0.007266 0.027460 9 C -0.165897 -0.241440 5.814154 0.488971 0.422298 0.020935 10 H -0.123314 -0.064615 0.488971 0.571282 -0.022518 -0.116853 11 H -0.015281 0.007266 0.422298 -0.022518 0.453200 -0.017030 12 C 0.018679 0.027460 0.020935 -0.116853 -0.017030 5.913913 13 H -0.009497 0.005163 0.014412 0.001694 -0.006222 0.316094 14 H 0.003576 -0.000269 -0.049225 -0.006773 -0.014808 0.449868 15 H -0.017534 0.007016 0.011043 -0.012873 0.004020 0.405910 16 O 0.051573 0.031607 -0.009891 -0.001546 0.003176 0.004594 17 O 0.093863 0.001751 -0.008186 -0.000788 -0.000029 0.000215 18 H 0.000478 -0.012739 0.014646 0.001032 0.000545 -0.001445 19 O -0.163983 -0.088065 0.063681 0.018675 -0.007441 0.007685 20 O -0.161587 0.035275 -0.020681 -0.010862 0.002335 -0.002337 13 14 15 16 17 18 1 C 0.002267 -0.002106 0.003603 0.035784 -0.015745 0.008707 2 H -0.000058 -0.000196 0.000167 0.010818 -0.005158 -0.000618 3 H 0.005496 -0.001543 0.001715 -0.007717 0.002267 0.000030 4 H -0.001993 -0.000107 -0.000163 0.034653 -0.005800 0.000630 5 C -0.011066 0.012649 -0.011906 -0.159775 -0.170821 -0.000935 6 H -0.005776 -0.000666 -0.000613 -0.085766 0.015564 -0.000727 7 C -0.009497 0.003576 -0.017534 0.051573 0.093863 0.000478 8 H 0.005163 -0.000269 0.007016 0.031607 0.001751 -0.012739 9 C 0.014412 -0.049225 0.011043 -0.009891 -0.008186 0.014646 10 H 0.001694 -0.006773 -0.012873 -0.001546 -0.000788 0.001032 11 H -0.006222 -0.014808 0.004020 0.003176 -0.000029 0.000545 12 C 0.316094 0.449868 0.405910 0.004594 0.000215 -0.001445 13 H 0.387884 -0.006561 0.004888 0.001378 -0.000218 -0.000333 14 H -0.006561 0.414578 -0.010760 -0.000790 0.000098 -0.000082 15 H 0.004888 -0.010760 0.351345 0.001886 -0.001319 -0.000301 16 O 0.001378 -0.000790 0.001886 8.662122 -0.208137 0.010319 17 O -0.000218 0.000098 -0.001319 -0.208137 8.846395 0.059353 18 H -0.000333 -0.000082 -0.000301 0.010319 0.059353 0.511903 19 O -0.004608 -0.000628 -0.000946 0.006168 0.010310 0.006825 20 O -0.000463 -0.000734 -0.000883 0.012741 -0.200650 0.062151 19 20 1 C -0.001320 -0.008203 2 H 0.004282 -0.002295 3 H 0.003645 0.000363 4 H -0.003209 -0.001048 5 C 0.046380 0.068091 6 H 0.054357 0.003458 7 C -0.163983 -0.161587 8 H -0.088065 0.035275 9 C 0.063681 -0.020681 10 H 0.018675 -0.010862 11 H -0.007441 0.002335 12 C 0.007685 -0.002337 13 H -0.004608 -0.000463 14 H -0.000628 -0.000734 15 H -0.000946 -0.000883 16 O 0.006168 0.012741 17 O 0.010310 -0.200650 18 H 0.006825 0.062151 19 O 8.658132 -0.239198 20 O -0.239198 8.903766 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.008706 -0.002672 0.003287 -0.002465 0.025024 -0.001357 2 H -0.002672 -0.000049 0.000471 -0.001206 -0.005571 0.002740 3 H 0.003287 0.000471 -0.001014 0.000835 0.004722 -0.002863 4 H -0.002465 -0.001206 0.000835 0.000289 0.000577 0.001456 5 C 0.025024 -0.005571 0.004722 0.000577 0.023070 -0.038802 6 H -0.001357 0.002740 -0.002863 0.001456 -0.038802 0.021507 7 C -0.010244 0.006265 -0.005415 0.000694 -0.008917 0.015199 8 H 0.000998 -0.001018 0.000710 0.000076 0.015656 -0.004529 9 C -0.003380 -0.000071 0.001254 -0.000063 -0.011130 0.000150 10 H 0.000203 -0.000191 0.000496 -0.000030 0.002887 -0.000828 11 H 0.000753 0.000663 -0.001599 0.000306 -0.008932 0.002101 12 C -0.002370 0.000090 -0.000369 -0.000079 0.001872 0.003587 13 H 0.000302 -0.000147 0.000375 -0.000081 0.002977 -0.001826 14 H 0.000173 -0.000031 0.000065 0.000021 0.001925 -0.000468 15 H -0.000190 -0.000024 0.000005 -0.000005 0.001317 0.000014 16 O -0.003726 0.000578 -0.000935 -0.000748 -0.013371 0.010365 17 O 0.004061 0.000565 -0.000174 0.000879 -0.001563 -0.002826 18 H -0.002716 -0.000125 -0.000041 -0.000207 0.002830 0.000231 19 O 0.000764 -0.000257 0.000113 0.000062 -0.008885 0.007378 20 O 0.002421 -0.000250 0.000305 0.000204 0.012313 -0.009376 7 8 9 10 11 12 1 C -0.010244 0.000998 -0.003380 0.000203 0.000753 -0.002370 2 H 0.006265 -0.001018 -0.000071 -0.000191 0.000663 0.000090 3 H -0.005415 0.000710 0.001254 0.000496 -0.001599 -0.000369 4 H 0.000694 0.000076 -0.000063 -0.000030 0.000306 -0.000079 5 C -0.008917 0.015656 -0.011130 0.002887 -0.008932 0.001872 6 H 0.015199 -0.004529 0.000150 -0.000828 0.002101 0.003587 7 C 0.011436 -0.020419 0.022614 -0.006447 0.007809 0.001265 8 H -0.020419 0.005561 0.002579 0.002373 -0.001978 -0.000424 9 C 0.022614 0.002579 -0.009405 -0.002950 0.001794 -0.002707 10 H -0.006447 0.002373 -0.002950 0.003776 -0.003335 0.000106 11 H 0.007809 -0.001978 0.001794 -0.003335 0.002392 0.004149 12 C 0.001265 -0.000424 -0.002707 0.000106 0.004149 -0.005342 13 H -0.000845 0.000407 -0.000166 0.000407 -0.000723 -0.000939 14 H -0.003237 0.000081 0.000188 0.001016 -0.000651 -0.000618 15 H -0.000882 -0.000096 -0.000994 0.000384 -0.000171 -0.000458 16 O -0.009804 0.006436 0.000683 0.000065 0.000005 0.000043 17 O 0.011207 -0.007177 0.003863 0.000008 0.000558 0.000418 18 H 0.001758 0.001473 -0.004356 -0.000386 -0.000108 -0.000022 19 O -0.017087 0.005362 -0.003952 0.003867 -0.002350 0.001259 20 O -0.002618 -0.001010 0.006279 0.000529 -0.000139 -0.000327 13 14 15 16 17 18 1 C 0.000302 0.000173 -0.000190 -0.003726 0.004061 -0.002716 2 H -0.000147 -0.000031 -0.000024 0.000578 0.000565 -0.000125 3 H 0.000375 0.000065 0.000005 -0.000935 -0.000174 -0.000041 4 H -0.000081 0.000021 -0.000005 -0.000748 0.000879 -0.000207 5 C 0.002977 0.001925 0.001317 -0.013371 -0.001563 0.002830 6 H -0.001826 -0.000468 0.000014 0.010365 -0.002826 0.000231 7 C -0.000845 -0.003237 -0.000882 -0.009804 0.011207 0.001758 8 H 0.000407 0.000081 -0.000096 0.006436 -0.007177 0.001473 9 C -0.000166 0.000188 -0.000994 0.000683 0.003863 -0.004356 10 H 0.000407 0.001016 0.000384 0.000065 0.000008 -0.000386 11 H -0.000723 -0.000651 -0.000171 0.000005 0.000558 -0.000108 12 C -0.000939 -0.000618 -0.000458 0.000043 0.000418 -0.000022 13 H 0.000663 0.000254 -0.000245 -0.000341 0.000043 -0.000071 14 H 0.000254 0.000349 0.000397 -0.000005 -0.000077 0.000035 15 H -0.000245 0.000397 0.001158 -0.000104 0.000127 0.000015 16 O -0.000341 -0.000005 -0.000104 0.202944 -0.056289 -0.007300 17 O 0.000043 -0.000077 0.000127 -0.056289 0.476454 0.037215 18 H -0.000071 0.000035 0.000015 -0.007300 0.037215 -0.140355 19 O 0.000028 0.000409 0.000295 0.001484 0.012307 -0.007325 20 O 0.000261 -0.000012 0.000122 0.011270 -0.079004 0.035793 19 20 1 C 0.000764 0.002421 2 H -0.000257 -0.000250 3 H 0.000113 0.000305 4 H 0.000062 0.000204 5 C -0.008885 0.012313 6 H 0.007378 -0.009376 7 C -0.017087 -0.002618 8 H 0.005362 -0.001010 9 C -0.003952 0.006279 10 H 0.003867 0.000529 11 H -0.002350 -0.000139 12 C 0.001259 -0.000327 13 H 0.000028 0.000261 14 H 0.000409 -0.000012 15 H 0.000295 0.000122 16 O 0.001484 0.011270 17 O 0.012307 -0.079004 18 H -0.007325 0.035793 19 O 0.204550 -0.057076 20 O -0.057076 0.480613 Mulliken charges and spin densities: 1 2 1 C -0.972788 0.000161 2 H 0.276264 -0.000239 3 H 0.339347 0.000228 4 H 0.151137 0.000514 5 C 0.511952 -0.002001 6 H 0.284729 0.001852 7 C 0.454854 -0.007670 8 H 0.320040 0.005061 9 C -0.387975 0.000230 10 H 0.246843 0.001950 11 H 0.196146 0.000544 12 C -0.932673 -0.000867 13 H 0.307521 0.000333 14 H 0.214477 -0.000187 15 H 0.265703 0.000663 16 O -0.393196 0.141251 17 O -0.412964 0.400595 18 H 0.340562 -0.083662 19 O -0.370741 0.140945 20 O -0.439237 0.400298 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.206040 0.000664 5 C 0.796681 -0.000148 7 C 0.774894 -0.002609 9 C 0.055014 0.002724 12 C -0.144972 -0.000057 16 O -0.393196 0.141251 17 O -0.412964 0.400595 19 O -0.370741 0.140945 20 O -0.098676 0.316635 APT charges: 1 1 C -2.322061 2 H 0.604531 3 H 0.656855 4 H 0.650114 5 C 0.356178 6 H 0.619416 7 C -0.131462 8 H 0.619366 9 C -1.113804 10 H 0.619067 11 H 0.619296 12 C -2.028921 13 H 0.401968 14 H 1.012515 15 H 0.391673 16 O -0.248518 17 O -0.518206 18 H 0.567899 19 O -0.191946 20 O -0.563959 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.410562 5 C 0.975594 7 C 0.487905 9 C 0.124558 12 C -0.222766 16 O -0.248518 17 O -0.518206 19 O -0.191946 20 O 0.003940 Electronic spatial extent (au): = 1295.0448 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6530 Y= 2.1943 Z= -0.5732 Tot= 4.2997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.6914 YY= -56.5817 ZZ= -54.0657 XY= -0.4465 XZ= 0.1160 YZ= -0.1003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5784 YY= -0.4688 ZZ= 2.0472 XY= -0.4465 XZ= 0.1160 YZ= -0.1003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2172 YYY= 6.8406 ZZZ= -1.5063 XYY= 1.7983 XXY= -8.3687 XXZ= -1.8764 XZZ= 3.9135 YZZ= -1.7344 YYZ= 1.7599 XYZ= -1.1179 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -879.6087 YYYY= -581.1929 ZZZZ= -180.6393 XXXY= -11.9394 XXXZ= 0.3593 YYYX= 6.7279 YYYZ= 2.9000 ZZZX= 5.1024 ZZZY= 1.8023 XXYY= -242.4091 XXZZ= -182.1722 YYZZ= -123.2014 XXYZ= -0.2499 YYXZ= 6.2462 ZZXY= 0.4285 N-N= 5.140003582327D+02 E-N=-2.194254430722D+03 KE= 4.946392321860D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 103.913 6.488 111.554 5.806 4.754 85.896 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00163 -1.82899 -0.65263 -0.61008 2 H(1) -0.00003 -0.13033 -0.04651 -0.04347 3 H(1) -0.00002 -0.07379 -0.02633 -0.02462 4 H(1) 0.00037 1.63759 0.58433 0.54624 5 C(13) 0.00269 3.02667 1.07999 1.00959 6 H(1) 0.00163 7.28902 2.60090 2.43135 7 C(13) 0.00284 3.18888 1.13787 1.06370 8 H(1) 0.00163 7.30541 2.60675 2.43682 9 C(13) -0.00166 -1.86621 -0.66591 -0.62250 10 H(1) 0.00048 2.12459 0.75811 0.70869 11 H(1) 0.00015 0.67318 0.24021 0.22455 12 C(13) -0.00019 -0.21130 -0.07540 -0.07048 13 H(1) 0.00003 0.15643 0.05582 0.05218 14 H(1) -0.00004 -0.16452 -0.05871 -0.05488 15 H(1) 0.00002 0.09956 0.03553 0.03321 16 O(17) 0.02187 -13.25639 -4.73021 -4.42186 17 O(17) -0.01748 10.59418 3.78027 3.53384 18 H(1) -0.03026 -135.25742 -48.26321 -45.11702 19 O(17) 0.02184 -13.23913 -4.72405 -4.41610 20 O(17) -0.01758 10.65487 3.80192 3.55408 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002013 0.001490 -0.003503 2 Atom -0.000194 0.001196 -0.001002 3 Atom 0.001142 0.000594 -0.001736 4 Atom -0.000717 0.003630 -0.002912 5 Atom 0.004187 0.004469 -0.008656 6 Atom 0.005163 -0.001982 -0.003181 7 Atom 0.004883 0.001055 -0.005938 8 Atom -0.001488 -0.000018 0.001506 9 Atom 0.002385 0.000938 -0.003323 10 Atom 0.004761 -0.002581 -0.002180 11 Atom 0.002013 -0.000704 -0.001308 12 Atom 0.003018 -0.001293 -0.001725 13 Atom 0.001963 -0.000814 -0.001149 14 Atom 0.001848 -0.000903 -0.000945 15 Atom 0.003213 -0.002292 -0.000921 16 Atom -0.352890 0.162983 0.189907 17 Atom -0.795631 0.345439 0.450192 18 Atom -0.040138 0.091729 -0.051591 19 Atom -0.226257 -0.098004 0.324261 20 Atom -0.566121 -0.015676 0.581797 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002262 0.001494 0.000218 2 Atom -0.002467 0.002078 -0.002111 3 Atom -0.002333 0.000245 -0.000043 4 Atom -0.003562 0.000393 -0.000106 5 Atom -0.003729 -0.001038 0.001560 6 Atom -0.003605 -0.005340 0.003534 7 Atom -0.001421 0.005962 -0.002323 8 Atom -0.002800 0.006365 -0.004830 9 Atom -0.001753 0.001632 0.000293 10 Atom -0.000739 0.002495 0.000044 11 Atom -0.001701 0.001360 -0.000543 12 Atom -0.001007 -0.001268 0.000515 13 Atom -0.001232 -0.001255 0.000666 14 Atom -0.000382 -0.000513 0.000133 15 Atom 0.000030 -0.002801 0.000300 16 Atom 0.072922 0.052701 0.605134 17 Atom 0.357210 0.369632 1.283791 18 Atom 0.102389 0.058627 0.103032 19 Atom 0.219393 0.391963 0.422685 20 Atom 0.536966 0.686323 1.138033 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0040 -0.537 -0.192 -0.179 -0.2935 -0.1583 0.9428 1 C(13) Bbb -0.0002 -0.020 -0.007 -0.007 0.5783 0.7559 0.3069 Bcc 0.0042 0.558 0.199 0.186 0.7612 -0.6353 0.1303 Baa -0.0027 -1.450 -0.517 -0.484 -0.6107 0.0414 0.7908 2 H(1) Bbb -0.0019 -1.009 -0.360 -0.337 0.5644 0.7232 0.3980 Bcc 0.0046 2.458 0.877 0.820 -0.5554 0.6894 -0.4651 Baa -0.0018 -0.960 -0.342 -0.320 -0.2823 -0.2586 0.9238 3 H(1) Bbb -0.0014 -0.762 -0.272 -0.254 0.6015 0.7024 0.3804 Bcc 0.0032 1.721 0.614 0.574 0.7473 -0.6631 0.0427 Baa -0.0031 -1.668 -0.595 -0.557 -0.5165 -0.2595 0.8160 4 H(1) Bbb -0.0025 -1.340 -0.478 -0.447 0.7021 0.4172 0.5771 Bcc 0.0056 3.008 1.073 1.003 -0.4902 0.8710 -0.0333 Baa -0.0089 -1.190 -0.425 -0.397 0.0498 -0.1023 0.9935 5 C(13) Bbb 0.0006 0.082 0.029 0.027 0.7258 0.6871 0.0344 Bcc 0.0083 1.108 0.396 0.370 -0.6861 0.7193 0.1084 Baa -0.0066 -3.533 -1.261 -1.179 0.2465 -0.4587 0.8537 6 H(1) Bbb -0.0031 -1.669 -0.596 -0.557 0.5281 0.8022 0.2785 Bcc 0.0098 5.202 1.856 1.735 0.8126 -0.3822 -0.4400 Baa -0.0088 -1.185 -0.423 -0.395 -0.3797 0.1595 0.9113 7 C(13) Bbb 0.0006 0.079 0.028 0.026 0.3418 0.9395 -0.0221 Bcc 0.0082 1.105 0.394 0.369 0.8596 -0.3031 0.4113 Baa -0.0067 -3.563 -1.271 -1.189 0.7217 -0.1811 -0.6681 8 H(1) Bbb -0.0030 -1.613 -0.576 -0.538 0.4571 0.8495 0.2635 Bcc 0.0097 5.176 1.847 1.727 0.5198 -0.4956 0.6958 Baa -0.0039 -0.520 -0.186 -0.174 -0.2914 -0.1634 0.9425 9 C(13) Bbb 0.0001 0.015 0.005 0.005 0.4479 0.8473 0.2854 Bcc 0.0038 0.506 0.180 0.169 0.8453 -0.5054 0.1737 Baa -0.0031 -1.670 -0.596 -0.557 -0.3053 -0.4770 0.8242 10 H(1) Bbb -0.0025 -1.330 -0.475 -0.444 -0.0755 0.8749 0.4784 Bcc 0.0056 3.000 1.070 1.001 0.9493 -0.0838 0.3031 Baa -0.0018 -0.963 -0.344 -0.321 -0.3960 -0.1668 0.9030 11 H(1) Bbb -0.0015 -0.795 -0.284 -0.265 0.3176 0.8978 0.3051 Bcc 0.0033 1.758 0.627 0.586 0.8616 -0.4076 0.3026 Baa -0.0021 -0.288 -0.103 -0.096 0.1519 -0.3735 0.9151 12 C(13) Bbb -0.0014 -0.193 -0.069 -0.064 0.2943 0.9009 0.3189 Bcc 0.0036 0.481 0.172 0.161 0.9436 -0.2209 -0.2468 Baa -0.0017 -0.909 -0.324 -0.303 0.1497 -0.4508 0.8800 13 H(1) Bbb -0.0012 -0.649 -0.232 -0.216 0.4543 0.8218 0.3438 Bcc 0.0029 1.558 0.556 0.520 0.8782 -0.3483 -0.3279 Baa -0.0011 -0.572 -0.204 -0.191 0.0899 -0.4828 0.8711 14 H(1) Bbb -0.0009 -0.492 -0.176 -0.164 0.2040 0.8650 0.4584 Bcc 0.0020 1.064 0.380 0.355 0.9748 -0.1365 -0.1763 Baa -0.0026 -1.386 -0.494 -0.462 -0.3210 0.6807 -0.6585 15 H(1) Bbb -0.0020 -1.084 -0.387 -0.362 0.3174 0.7324 0.6024 Bcc 0.0046 2.470 0.881 0.824 0.8923 -0.0157 -0.4512 Baa -0.4321 31.263 11.155 10.428 -0.2058 0.7101 -0.6734 16 O(17) Bbb -0.3566 25.801 9.206 8.606 0.9755 0.0944 -0.1986 Bcc 0.7886 -57.064 -20.362 -19.034 0.0775 0.6978 0.7121 Baa -0.8983 64.998 23.193 21.681 0.9701 -0.2396 -0.0378 17 O(17) Bbb -0.8868 64.168 22.897 21.404 -0.1438 -0.6937 0.7058 Bcc 1.7851 -129.166 -46.090 -43.085 0.1953 0.6793 0.7074 Baa -0.1071 -57.169 -20.399 -19.070 -0.3488 -0.2832 0.8934 18 H(1) Bbb -0.0957 -51.036 -18.211 -17.024 0.8292 -0.5374 0.1534 Bcc 0.2028 108.205 38.610 36.093 0.4367 0.7943 0.4223 Baa -0.4300 31.112 11.101 10.378 0.8867 0.0026 -0.4623 19 O(17) Bbb -0.3549 25.680 9.163 8.566 -0.2215 0.8801 -0.4199 Bcc 0.7849 -56.791 -20.265 -18.944 0.4058 0.4748 0.7810 Baa -0.8974 64.938 23.171 21.661 -0.5358 0.7709 -0.3445 20 O(17) Bbb -0.8855 64.072 22.863 21.372 0.7694 0.2777 -0.5753 Bcc 1.7829 -129.010 -46.034 -43.033 0.3478 0.5733 0.7419 --------------------------------------------------------------------------------- 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 -0.000039224 -0.001096620 0.000466947 2 1 -0.000406297 -0.001109952 0.003664299 3 1 0.003365820 -0.001247330 -0.000626561 4 1 -0.002023314 -0.003257764 -0.001484546 5 6 0.006339446 0.000449495 -0.001346536 6 1 -0.000454712 -0.000080824 -0.002945254 7 6 0.001430416 -0.005744374 0.003061314 8 1 -0.001078355 0.000725398 0.002891877 9 6 0.000891963 0.000330423 0.000030789 10 1 0.001290862 0.003317852 0.002166109 11 1 0.001714908 -0.002668816 0.002303374 12 6 0.000450226 0.000238978 -0.000552903 13 1 0.000045239 -0.002868331 -0.002509528 14 1 0.004274128 0.000507806 0.000000325 15 1 -0.000876217 0.002944885 -0.002421980 16 8 -0.001521300 -0.012517337 0.009855443 17 8 -0.011432131 0.006438129 -0.013097920 18 1 -0.001809478 0.000988155 -0.000319932 19 8 0.013080860 0.004739883 -0.007461115 20 8 -0.013242841 0.009910342 0.008325797 ------------------------------------------------------------------- Cartesian Forces: Max 0.013242841 RMS 0.004883457 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018332085 RMS 0.003754806 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 --- -0.20068 0.00185 0.00197 0.00222 0.00394 Eigenvalues --- 0.00657 0.01464 0.02488 0.03160 0.03441 Eigenvalues --- 0.03779 0.04056 0.04388 0.04467 0.04522 Eigenvalues --- 0.04577 0.04709 0.05015 0.06558 0.07227 Eigenvalues --- 0.07446 0.08225 0.10465 0.12027 0.12163 Eigenvalues --- 0.12620 0.13213 0.13979 0.14157 0.15556 Eigenvalues --- 0.16018 0.16671 0.20227 0.21195 0.21273 Eigenvalues --- 0.23305 0.23757 0.23932 0.25568 0.26560 Eigenvalues --- 0.28246 0.30045 0.30887 0.32463 0.32767 Eigenvalues --- 0.32838 0.33010 0.33116 0.33217 0.33268 Eigenvalues --- 0.33530 0.33738 0.33954 0.36731 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R10 1 0.64450 -0.64448 0.26115 -0.26087 -0.07710 R7 D31 D21 A14 A8 1 0.07635 -0.04984 0.04964 -0.04476 0.04345 RFO step: Lambda0=1.394337151D-07 Lambda=-4.43243641D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03650541 RMS(Int)= 0.00021768 Iteration 2 RMS(Cart)= 0.00031161 RMS(Int)= 0.00003329 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07086 -0.00377 0.00000 -0.01064 -0.01064 2.06022 R2 2.06753 -0.00356 0.00000 -0.01091 -0.01091 2.05662 R3 2.06795 -0.00409 0.00000 -0.01171 -0.01171 2.05624 R4 2.88014 -0.00693 0.00000 -0.02007 -0.02007 2.86007 R5 2.07010 -0.00283 0.00000 -0.00678 -0.00678 2.06332 R6 2.89496 -0.00777 0.00000 -0.01644 -0.01649 2.87847 R7 2.77488 -0.01084 0.00000 -0.03913 -0.03915 2.73574 R8 2.07370 -0.00308 0.00000 -0.00733 -0.00733 2.06638 R9 2.89759 -0.00789 0.00000 -0.02231 -0.02231 2.87528 R10 2.77220 -0.01076 0.00000 -0.03734 -0.03736 2.73484 R11 2.07299 -0.00416 0.00000 -0.01194 -0.01194 2.06106 R12 2.07313 -0.00388 0.00000 -0.01193 -0.01193 2.06120 R13 2.90197 -0.00661 0.00000 -0.01961 -0.01961 2.88237 R14 2.07203 -0.00369 0.00000 -0.01094 -0.01094 2.06109 R15 2.07052 -0.00429 0.00000 -0.01273 -0.01273 2.05779 R16 2.06877 -0.00387 0.00000 -0.01095 -0.01095 2.05782 R17 2.61298 -0.01830 0.00000 -0.05034 -0.05033 2.56265 R18 2.25243 -0.00708 0.00000 -0.03037 -0.03033 2.22210 R19 2.25052 -0.00723 0.00000 -0.03011 -0.03006 2.22046 R20 2.61343 -0.01833 0.00000 -0.05080 -0.05079 2.56264 A1 1.89512 0.00067 0.00000 0.00107 0.00106 1.89617 A2 1.89041 0.00072 0.00000 0.00402 0.00403 1.89444 A3 1.94320 -0.00083 0.00000 -0.00451 -0.00452 1.93869 A4 1.89018 0.00062 0.00000 0.00201 0.00202 1.89219 A5 1.93225 -0.00087 0.00000 -0.00381 -0.00382 1.92843 A6 1.91142 -0.00023 0.00000 0.00154 0.00154 1.91296 A7 1.94708 0.00031 0.00000 -0.00230 -0.00246 1.94462 A8 1.98036 -0.00171 0.00000 -0.00859 -0.00861 1.97175 A9 1.82070 0.00118 0.00000 0.01447 0.01450 1.83521 A10 1.93020 0.00035 0.00000 -0.00836 -0.00842 1.92177 A11 1.85094 0.00026 0.00000 0.00728 0.00729 1.85822 A12 1.92722 -0.00024 0.00000 -0.00002 -0.00004 1.92718 A13 1.90457 0.00095 0.00000 -0.00344 -0.00347 1.90110 A14 2.01118 -0.00281 0.00000 -0.01280 -0.01278 1.99840 A15 1.93414 -0.00009 0.00000 -0.00148 -0.00149 1.93265 A16 1.92346 0.00065 0.00000 0.00130 0.00118 1.92464 A17 1.85279 0.00006 0.00000 0.00730 0.00728 1.86007 A18 1.83050 0.00145 0.00000 0.01121 0.01122 1.84172 A19 1.85936 0.00096 0.00000 0.00501 0.00504 1.86440 A20 1.88560 0.00090 0.00000 0.00142 0.00137 1.88697 A21 2.02120 -0.00332 0.00000 -0.01347 -0.01348 2.00772 A22 1.85424 -0.00029 0.00000 0.00216 0.00214 1.85639 A23 1.91072 0.00126 0.00000 0.00643 0.00645 1.91717 A24 1.92460 0.00071 0.00000 -0.00022 -0.00026 1.92435 A25 1.96044 -0.00120 0.00000 -0.00731 -0.00732 1.95312 A26 1.91829 -0.00001 0.00000 0.00471 0.00471 1.92300 A27 1.94328 -0.00051 0.00000 -0.00257 -0.00258 1.94070 A28 1.87242 0.00068 0.00000 0.00212 0.00213 1.87455 A29 1.88445 0.00067 0.00000 0.00047 0.00044 1.88489 A30 1.88184 0.00048 0.00000 0.00308 0.00308 1.88492 A31 1.93185 -0.00177 0.00000 -0.00173 -0.00176 1.93009 A32 1.78767 0.00039 0.00000 0.01032 0.01036 1.79804 A33 2.80137 0.00016 0.00000 -0.01040 -0.01035 2.79102 A34 1.93331 -0.00186 0.00000 -0.00098 -0.00100 1.93231 A35 1.78948 0.00014 0.00000 0.01087 0.01090 1.80038 D1 -3.11122 0.00074 0.00000 0.02053 0.02053 -3.09069 D2 -0.91704 0.00011 0.00000 0.00049 0.00052 -0.91652 D3 1.18127 -0.00035 0.00000 0.00517 0.00513 1.18639 D4 -1.00124 0.00045 0.00000 0.01626 0.01626 -0.98498 D5 1.19294 -0.00018 0.00000 -0.00379 -0.00375 1.18919 D6 -2.99194 -0.00065 0.00000 0.00089 0.00086 -2.99108 D7 1.08179 0.00053 0.00000 0.01736 0.01736 1.09915 D8 -3.00722 -0.00011 0.00000 -0.00268 -0.00265 -3.00986 D9 -0.90891 -0.00057 0.00000 0.00200 0.00196 -0.90695 D10 1.14899 0.00024 0.00000 0.00548 0.00549 1.15448 D11 -1.02531 0.00071 0.00000 0.01609 0.01606 -1.00926 D12 -3.10006 0.00083 0.00000 0.01145 0.01140 -3.08866 D13 -2.93105 -0.00039 0.00000 -0.01114 -0.01108 -2.94213 D14 1.17783 0.00007 0.00000 -0.00054 -0.00051 1.17732 D15 -0.89692 0.00020 0.00000 -0.00518 -0.00517 -0.90209 D16 -0.88781 0.00001 0.00000 -0.00730 -0.00729 -0.89510 D17 -3.06212 0.00047 0.00000 0.00330 0.00328 -3.05884 D18 1.14632 0.00060 0.00000 -0.00133 -0.00137 1.14494 D19 2.81138 0.00090 0.00000 0.00472 0.00475 2.81613 D20 0.75348 -0.00011 0.00000 -0.00256 -0.00260 0.75089 D21 -1.33820 -0.00057 0.00000 0.00315 0.00320 -1.33500 D22 -3.11005 0.00048 0.00000 0.02180 0.02183 -3.08822 D23 1.18703 -0.00007 0.00000 0.01621 0.01624 1.20328 D24 -0.98081 0.00066 0.00000 0.02508 0.02511 -0.95570 D25 1.00873 0.00082 0.00000 0.03510 0.03512 1.04385 D26 -0.97737 0.00027 0.00000 0.02951 0.02953 -0.94784 D27 3.13797 0.00100 0.00000 0.03839 0.03839 -3.10682 D28 -0.97861 -0.00030 0.00000 0.02023 0.02019 -0.95842 D29 -2.96471 -0.00085 0.00000 0.01464 0.01460 -2.95011 D30 1.15063 -0.00012 0.00000 0.02351 0.02346 1.17409 D31 -1.33484 -0.00103 0.00000 0.00571 0.00576 -1.32909 D32 0.73098 0.00010 0.00000 0.00511 0.00509 0.73607 D33 2.76749 0.00152 0.00000 0.01494 0.01499 2.78248 D34 1.13132 -0.00035 0.00000 0.00067 0.00069 1.13202 D35 -3.06864 -0.00028 0.00000 0.00179 0.00180 -3.06684 D36 -0.98461 0.00000 0.00000 0.00707 0.00708 -0.97753 D37 -3.05018 -0.00043 0.00000 0.00283 0.00283 -3.04735 D38 -0.96696 -0.00036 0.00000 0.00395 0.00394 -0.96302 D39 1.11707 -0.00008 0.00000 0.00923 0.00922 1.12628 D40 -1.01615 0.00036 0.00000 0.00911 0.00912 -1.00703 D41 1.06707 0.00044 0.00000 0.01023 0.01022 1.07730 D42 -3.13208 0.00072 0.00000 0.01552 0.01550 -3.11658 D43 1.25454 0.00014 0.00000 -0.00032 -0.00034 1.25420 D44 -0.59663 -0.00171 0.00000 0.00098 0.00093 -0.59569 D45 -0.58442 -0.00170 0.00000 -0.00367 -0.00370 -0.58812 D46 1.24589 0.00029 0.00000 -0.00043 -0.00043 1.24547 Item Value Threshold Converged? Maximum Force 0.018332 0.000450 NO RMS Force 0.003755 0.000300 NO Maximum Displacement 0.109122 0.001800 NO RMS Displacement 0.036514 0.001200 NO Predicted change in Energy=-2.266722D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298482 2.249541 -0.310901 2 1 0 -0.176924 2.343461 -1.390249 3 1 0 -1.350961 2.380181 -0.066663 4 1 0 0.267489 3.043877 0.171492 5 6 0 0.195836 0.905049 0.177589 6 1 0 0.029759 0.784798 1.250026 7 6 0 -0.416271 -0.265065 -0.581599 8 1 0 -0.068731 -0.236120 -1.617974 9 6 0 -1.936120 -0.320608 -0.536552 10 1 0 -2.234716 -1.226065 -1.066209 11 1 0 -2.323484 0.517214 -1.117683 12 6 0 -2.540916 -0.316515 0.863694 13 1 0 -2.341882 0.617720 1.390175 14 1 0 -3.621959 -0.434115 0.806308 15 1 0 -2.145141 -1.132954 1.465863 16 8 0 1.630368 0.936774 -0.014538 17 8 0 2.233757 -0.014208 0.740808 18 1 0 1.939652 -1.012845 0.194065 19 8 0 0.033853 -1.525166 -0.030271 20 8 0 1.306064 -1.790922 -0.417347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090224 0.000000 3 H 1.088316 1.769630 0.000000 4 H 1.088116 1.768367 1.765387 0.000000 5 C 1.513483 2.160114 2.151338 2.140037 0.000000 6 H 2.165574 3.072979 2.487028 2.514596 1.091863 7 C 2.531876 2.741461 2.852391 3.461759 1.523223 8 H 2.817754 2.591872 3.300865 3.751482 2.143900 9 C 3.055887 3.304669 2.803118 4.083746 2.560756 10 H 4.049609 4.132920 3.845144 5.101504 3.463563 11 H 2.784329 2.831465 2.349700 3.841763 2.859216 12 C 3.604557 4.212386 3.090911 4.433793 3.074536 13 H 3.119613 3.923772 2.492102 3.765666 2.827178 14 H 4.415389 4.940451 3.720185 5.256161 4.094411 15 H 4.243620 4.910877 3.914266 4.994206 3.360547 16 O 2.351947 2.671638 3.312773 2.516333 1.447689 17 O 3.555684 3.988908 4.385808 3.679975 2.305509 18 H 3.988408 4.272556 4.733787 4.387897 2.592197 19 O 3.799686 4.106122 4.143763 4.579460 2.444461 20 O 4.348706 4.498768 4.957910 4.980026 2.975705 6 7 8 9 10 6 H 0.000000 7 C 2.157778 0.000000 8 H 3.045882 1.093479 0.000000 9 C 2.877232 1.521531 2.159573 0.000000 10 H 3.812659 2.113081 2.444572 1.090664 0.000000 11 H 3.348940 2.129979 2.429345 1.090738 1.746297 12 C 2.823210 2.570143 3.503833 1.525282 2.155358 13 H 2.381646 2.893990 3.865905 2.181142 3.073248 14 H 3.875265 3.497327 4.306016 2.158288 2.461289 15 H 2.907670 2.816793 3.824375 2.171005 2.535367 16 O 2.045524 2.440227 2.614120 3.817506 4.552226 17 O 2.399025 2.972261 3.303717 4.371888 4.970026 18 H 2.827413 2.590599 2.814319 4.004323 4.365673 19 O 2.641043 1.447214 2.047673 2.363911 2.511780 20 O 3.323165 2.306872 2.397703 3.561993 3.643791 11 12 13 14 15 11 H 0.000000 12 C 2.160610 0.000000 13 H 2.509938 1.090684 0.000000 14 H 2.508546 1.088933 1.756660 0.000000 15 H 3.070760 1.088953 1.763319 1.761925 0.000000 16 O 4.126247 4.443157 4.225374 5.489997 4.553002 17 O 4.950237 4.785812 4.664491 5.871117 4.577340 18 H 4.715516 4.583533 4.735077 5.625058 4.279886 19 O 3.303153 2.981518 3.500535 3.905793 2.672127 20 O 4.357934 4.314418 4.730349 5.255822 3.986254 16 17 18 19 20 16 O 0.000000 17 O 1.356094 0.000000 18 H 1.984990 1.175883 0.000000 19 O 2.934324 2.777972 1.986169 0.000000 20 O 2.776285 2.314876 1.175016 1.356088 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 -0.349733 2.237333 -0.337412 2 1 0 -0.234156 2.320343 -1.418309 3 1 0 -1.404281 2.345199 -0.090988 4 1 0 0.198134 3.051464 0.132725 5 6 0 0.179173 0.911776 0.166364 6 1 0 0.019717 0.801261 1.240852 7 6 0 -0.406497 -0.282677 -0.575580 8 1 0 -0.063264 -0.258511 -1.613512 9 6 0 -1.924358 -0.374964 -0.524235 10 1 0 -2.202356 -1.294212 -1.041198 11 1 0 -2.334182 0.445555 -1.114575 12 6 0 -2.524356 -0.367753 0.878062 13 1 0 -2.346608 0.577774 1.391848 14 1 0 -3.602362 -0.512607 0.826159 15 1 0 -2.106578 -1.166421 1.489134 16 8 0 1.611835 0.976269 -0.031429 17 8 0 2.240988 0.050178 0.733758 18 1 0 1.969717 -0.962322 0.200883 19 8 0 0.076363 -1.524154 -0.009885 20 8 0 1.353420 -1.763519 -0.398220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0629249 1.4145208 0.9781636 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 520.2348577684 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 520.2221330539 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.02D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-ts065.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.004897 -0.000892 -0.012391 Ang= 1.53 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) = -497.832022193 A.U. after 17 cycles NFock= 17 Conv=0.77D-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 -0.000082677 0.000120583 -0.000030505 2 1 -0.000046118 -0.000023347 -0.000018118 3 1 0.000088976 0.000095506 -0.000016921 4 1 0.000040150 0.000011676 -0.000017476 5 6 -0.000210103 0.000140510 0.000069095 6 1 -0.000067338 -0.000042876 -0.000037775 7 6 -0.000190893 0.000096164 -0.000120857 8 1 -0.000011682 0.000252848 -0.000004938 9 6 -0.000144691 0.000025437 -0.000036666 10 1 -0.000027950 -0.000082922 0.000122353 11 1 0.000041152 -0.000043982 -0.000103037 12 6 -0.000178401 0.000082674 0.000071449 13 1 -0.000059867 -0.000068878 0.000013803 14 1 -0.000023872 -0.000054843 0.000001446 15 1 0.000057060 0.000027909 0.000028207 16 8 -0.000135626 0.000932961 -0.000671967 17 8 0.000744553 -0.000746743 0.000784651 18 1 0.000123578 -0.000108629 0.000075496 19 8 -0.001116707 -0.000192429 0.000328803 20 8 0.001200457 -0.000421620 -0.000437042 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200457 RMS 0.000333388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001417168 RMS 0.000236113 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 --- -0.20068 0.00166 0.00188 0.00197 0.00317 Eigenvalues --- 0.00661 0.01463 0.02489 0.03160 0.03453 Eigenvalues --- 0.03779 0.04050 0.04388 0.04465 0.04521 Eigenvalues --- 0.04577 0.04712 0.05014 0.06558 0.07226 Eigenvalues --- 0.07452 0.08224 0.10465 0.12027 0.12162 Eigenvalues --- 0.12624 0.13213 0.13982 0.14159 0.15560 Eigenvalues --- 0.16020 0.16681 0.20244 0.21231 0.21348 Eigenvalues --- 0.23305 0.23759 0.23934 0.25568 0.26657 Eigenvalues --- 0.28248 0.30049 0.30977 0.32469 0.32768 Eigenvalues --- 0.32840 0.33010 0.33115 0.33209 0.33273 Eigenvalues --- 0.33544 0.33731 0.33944 0.38508 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R10 1 0.64449 -0.64443 0.26137 -0.26095 -0.07686 R7 D31 D21 A14 A8 1 0.07630 -0.04993 0.04964 -0.04492 0.04366 RFO step: Lambda0=1.441000097D-09 Lambda=-4.62473397D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01719686 RMS(Int)= 0.00021842 Iteration 2 RMS(Cart)= 0.00024212 RMS(Int)= 0.00000456 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06022 0.00001 0.00000 -0.00002 -0.00002 2.06021 R2 2.05662 -0.00008 0.00000 -0.00022 -0.00022 2.05640 R3 2.05624 0.00002 0.00000 0.00001 0.00001 2.05625 R4 2.86007 0.00021 0.00000 0.00086 0.00086 2.86093 R5 2.06332 -0.00002 0.00000 -0.00015 -0.00015 2.06317 R6 2.87847 0.00034 0.00000 0.00077 0.00077 2.87924 R7 2.73574 0.00057 0.00000 0.00100 0.00099 2.73673 R8 2.06638 0.00001 0.00000 0.00010 0.00010 2.06647 R9 2.87528 0.00034 0.00000 0.00125 0.00125 2.87653 R10 2.73484 0.00054 0.00000 0.00091 0.00091 2.73575 R11 2.06106 0.00002 0.00000 0.00003 0.00003 2.06109 R12 2.06120 0.00001 0.00000 0.00000 0.00000 2.06119 R13 2.88237 0.00019 0.00000 0.00057 0.00057 2.88293 R14 2.06109 -0.00006 0.00000 -0.00031 -0.00031 2.06079 R15 2.05779 0.00003 0.00000 -0.00006 -0.00006 2.05773 R16 2.05782 0.00002 0.00000 0.00027 0.00027 2.05809 R17 2.56265 0.00139 0.00000 0.00415 0.00415 2.56679 R18 2.22210 0.00021 0.00000 0.00066 0.00066 2.22276 R19 2.22046 0.00021 0.00000 0.00031 0.00031 2.22077 R20 2.56264 0.00142 0.00000 0.00427 0.00427 2.56690 A1 1.89617 -0.00005 0.00000 -0.00050 -0.00050 1.89567 A2 1.89444 0.00001 0.00000 0.00004 0.00004 1.89448 A3 1.93869 -0.00003 0.00000 -0.00021 -0.00021 1.93848 A4 1.89219 -0.00005 0.00000 0.00014 0.00014 1.89233 A5 1.92843 0.00014 0.00000 0.00070 0.00070 1.92913 A6 1.91296 -0.00003 0.00000 -0.00017 -0.00017 1.91280 A7 1.94462 0.00003 0.00000 0.00056 0.00056 1.94518 A8 1.97175 0.00011 0.00000 -0.00287 -0.00286 1.96889 A9 1.83521 -0.00010 0.00000 -0.00073 -0.00072 1.83449 A10 1.92177 -0.00008 0.00000 -0.00020 -0.00020 1.92157 A11 1.85822 0.00000 0.00000 0.00115 0.00115 1.85937 A12 1.92718 0.00003 0.00000 0.00237 0.00235 1.92953 A13 1.90110 -0.00021 0.00000 -0.00208 -0.00208 1.89901 A14 1.99840 0.00034 0.00000 -0.00091 -0.00090 1.99750 A15 1.93265 0.00000 0.00000 0.00335 0.00334 1.93599 A16 1.92464 -0.00004 0.00000 -0.00043 -0.00043 1.92421 A17 1.86007 0.00007 0.00000 0.00207 0.00207 1.86214 A18 1.84172 -0.00017 0.00000 -0.00169 -0.00169 1.84003 A19 1.86440 -0.00009 0.00000 -0.00198 -0.00198 1.86241 A20 1.88697 -0.00010 0.00000 -0.00029 -0.00030 1.88667 A21 2.00772 0.00031 0.00000 0.00185 0.00185 2.00957 A22 1.85639 0.00006 0.00000 0.00072 0.00073 1.85711 A23 1.91717 -0.00015 0.00000 -0.00181 -0.00181 1.91536 A24 1.92435 -0.00003 0.00000 0.00137 0.00137 1.92572 A25 1.95312 0.00009 0.00000 0.00091 0.00091 1.95403 A26 1.92300 -0.00001 0.00000 0.00000 0.00000 1.92301 A27 1.94070 -0.00003 0.00000 -0.00048 -0.00048 1.94022 A28 1.87455 -0.00003 0.00000 0.00027 0.00027 1.87482 A29 1.88489 -0.00005 0.00000 -0.00036 -0.00036 1.88452 A30 1.88492 0.00001 0.00000 -0.00037 -0.00037 1.88455 A31 1.93009 0.00014 0.00000 0.00022 0.00021 1.93030 A32 1.79804 -0.00001 0.00000 -0.00103 -0.00104 1.79700 A33 2.79102 -0.00009 0.00000 -0.00173 -0.00174 2.78928 A34 1.93231 0.00016 0.00000 0.00094 0.00093 1.93323 A35 1.80038 0.00007 0.00000 0.00023 0.00022 1.80059 D1 -3.09069 0.00000 0.00000 0.01441 0.01441 -3.07628 D2 -0.91652 0.00001 0.00000 0.01239 0.01239 -0.90413 D3 1.18639 0.00004 0.00000 0.01319 0.01319 1.19958 D4 -0.98498 0.00002 0.00000 0.01411 0.01411 -0.97087 D5 1.18919 0.00002 0.00000 0.01208 0.01209 1.20128 D6 -2.99108 0.00005 0.00000 0.01289 0.01289 -2.97819 D7 1.09915 0.00003 0.00000 0.01461 0.01461 1.11376 D8 -3.00986 0.00003 0.00000 0.01259 0.01259 -2.99728 D9 -0.90695 0.00006 0.00000 0.01339 0.01339 -0.89356 D10 1.15448 -0.00006 0.00000 -0.01299 -0.01299 1.14149 D11 -1.00926 -0.00009 0.00000 -0.01015 -0.01015 -1.01941 D12 -3.08866 -0.00010 0.00000 -0.00979 -0.00979 -3.09845 D13 -2.94213 0.00000 0.00000 -0.01455 -0.01454 -2.95667 D14 1.17732 -0.00003 0.00000 -0.01171 -0.01171 1.16561 D15 -0.90209 -0.00004 0.00000 -0.01135 -0.01135 -0.91344 D16 -0.89510 -0.00003 0.00000 -0.01183 -0.01183 -0.90693 D17 -3.05884 -0.00005 0.00000 -0.00899 -0.00899 -3.06783 D18 1.14494 -0.00007 0.00000 -0.00863 -0.00863 1.13631 D19 2.81613 -0.00003 0.00000 0.00456 0.00457 2.82070 D20 0.75089 -0.00002 0.00000 0.00373 0.00374 0.75462 D21 -1.33500 0.00006 0.00000 0.00199 0.00199 -1.33301 D22 -3.08822 0.00001 0.00000 0.02781 0.02782 -3.06040 D23 1.20328 0.00004 0.00000 0.02810 0.02810 1.23138 D24 -0.95570 -0.00005 0.00000 0.02522 0.02523 -0.93047 D25 1.04385 0.00008 0.00000 0.03158 0.03158 1.07542 D26 -0.94784 0.00011 0.00000 0.03186 0.03186 -0.91598 D27 -3.10682 0.00002 0.00000 0.02899 0.02899 -3.07783 D28 -0.95842 0.00010 0.00000 0.03027 0.03027 -0.92815 D29 -2.95011 0.00013 0.00000 0.03056 0.03055 -2.91956 D30 1.17409 0.00004 0.00000 0.02768 0.02768 1.20178 D31 -1.32909 0.00019 0.00000 0.00829 0.00830 -1.32079 D32 0.73607 -0.00002 0.00000 0.00884 0.00885 0.74492 D33 2.78248 -0.00012 0.00000 0.00850 0.00851 2.79098 D34 1.13202 0.00004 0.00000 0.02376 0.02377 1.15578 D35 -3.06684 0.00007 0.00000 0.02470 0.02470 -3.04214 D36 -0.97753 0.00006 0.00000 0.02393 0.02393 -0.95360 D37 -3.04735 0.00002 0.00000 0.02109 0.02109 -3.02626 D38 -0.96302 0.00005 0.00000 0.02203 0.02203 -0.94099 D39 1.12628 0.00004 0.00000 0.02126 0.02126 1.14755 D40 -1.00703 -0.00002 0.00000 0.02171 0.02171 -0.98532 D41 1.07730 0.00001 0.00000 0.02264 0.02264 1.09994 D42 -3.11658 0.00000 0.00000 0.02188 0.02188 -3.09471 D43 1.25420 0.00004 0.00000 0.00234 0.00233 1.25653 D44 -0.59569 0.00016 0.00000 0.01036 0.01036 -0.58533 D45 -0.58812 0.00012 0.00000 -0.01465 -0.01464 -0.60277 D46 1.24547 0.00000 0.00000 0.00196 0.00195 1.24742 Item Value Threshold Converged? Maximum Force 0.001417 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.074381 0.001800 NO RMS Displacement 0.017204 0.001200 NO Predicted change in Energy=-2.348555D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298902 2.246502 -0.303991 2 1 0 -0.183220 2.339342 -1.384068 3 1 0 -1.349452 2.381347 -0.054315 4 1 0 0.272780 3.038998 0.174693 5 6 0 0.193853 0.900146 0.182351 6 1 0 0.020703 0.774559 1.252975 7 6 0 -0.416016 -0.265100 -0.586877 8 1 0 -0.072485 -0.221095 -1.624112 9 6 0 -1.936198 -0.325810 -0.537513 10 1 0 -2.230243 -1.242287 -1.050537 11 1 0 -2.327797 0.499815 -1.133081 12 6 0 -2.540621 -0.302605 0.863036 13 1 0 -2.366057 0.648710 1.366787 14 1 0 -3.618141 -0.450290 0.809649 15 1 0 -2.123321 -1.093593 1.484589 16 8 0 1.629917 0.934820 -0.001622 17 8 0 2.231262 -0.023448 0.750080 18 1 0 1.942717 -1.017164 0.190802 19 8 0 0.037520 -1.531601 -0.051989 20 8 0 1.314890 -1.787212 -0.436821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090214 0.000000 3 H 1.088199 1.769211 0.000000 4 H 1.088122 1.768386 1.765386 0.000000 5 C 1.513939 2.160356 2.152152 2.140321 0.000000 6 H 2.166312 3.073130 2.483566 2.520698 1.091782 7 C 2.530194 2.733646 2.856327 3.459984 1.523631 8 H 2.807672 2.574047 3.296607 3.739400 2.142762 9 C 3.058114 3.300397 2.811841 4.087634 2.560916 10 H 4.056977 4.138793 3.859919 5.108396 3.462120 11 H 2.802627 2.836558 2.379298 3.862735 2.872167 12 C 3.589597 4.193650 3.076364 4.422144 3.063869 13 H 3.101220 3.897462 2.460700 3.754733 2.831827 14 H 4.419302 4.938939 3.729819 5.264748 4.092491 15 H 4.205206 4.876292 3.878441 4.953326 3.322666 16 O 2.352080 2.677929 3.312379 2.510074 1.448215 17 O 3.558858 3.995884 4.387665 3.680394 2.307894 18 H 3.990137 4.273869 4.737968 4.386502 2.595126 19 O 3.801414 4.099678 4.151489 4.582260 2.448009 20 O 4.346587 4.491108 4.962048 4.975163 2.976910 6 7 8 9 10 6 H 0.000000 7 C 2.157932 0.000000 8 H 3.045923 1.093530 0.000000 9 C 2.871607 1.522194 2.159882 0.000000 10 H 3.800078 2.112178 2.455146 1.090681 0.000000 11 H 3.359196 2.130337 2.418110 1.090737 1.746783 12 C 2.805836 2.572470 3.504889 1.525583 2.154321 13 H 2.392784 2.907663 3.868140 2.181932 3.072095 14 H 3.864969 3.498312 4.306669 2.158535 2.452308 15 H 2.853152 2.809316 3.825075 2.171037 2.541732 16 O 2.046770 2.442984 2.620455 3.820150 4.554212 17 O 2.403391 2.975555 3.314076 4.372304 4.963145 18 H 2.834188 2.594997 2.826425 4.006794 4.359495 19 O 2.649828 1.447696 2.049658 2.363309 2.494704 20 O 3.330616 2.309844 2.405658 3.565867 3.638895 11 12 13 14 15 11 H 0.000000 12 C 2.161864 0.000000 13 H 2.504590 1.090522 0.000000 14 H 2.518310 1.088904 1.756679 0.000000 15 H 3.071311 1.089095 1.763071 1.761780 0.000000 16 O 4.139194 4.435340 4.233462 5.488060 4.517751 17 O 4.960354 4.781376 4.686946 5.865259 4.543908 18 H 4.721354 4.589424 4.766929 5.623830 4.267598 19 O 3.300020 2.999085 3.541732 3.908390 2.687407 20 O 4.357113 4.331126 4.768238 5.260784 3.999277 16 17 18 19 20 16 O 0.000000 17 O 1.358289 0.000000 18 H 1.986231 1.176232 0.000000 19 O 2.936238 2.780349 1.988308 0.000000 20 O 2.774545 2.315024 1.175182 1.358347 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 -0.371099 2.228856 -0.352114 2 1 0 -0.262623 2.300309 -1.434563 3 1 0 -1.424651 2.334207 -0.100902 4 1 0 0.175406 3.051010 0.105492 5 6 0 0.168430 0.911475 0.163083 6 1 0 0.003584 0.805156 1.237099 7 6 0 -0.404796 -0.291173 -0.576174 8 1 0 -0.066801 -0.259880 -1.615687 9 6 0 -1.921885 -0.401623 -0.518572 10 1 0 -2.186872 -1.339152 -1.008884 11 1 0 -2.343222 0.396304 -1.131348 12 6 0 -2.521528 -0.366033 0.883771 13 1 0 -2.377158 0.602086 1.364543 14 1 0 -3.593668 -0.550947 0.838674 15 1 0 -2.075572 -1.127884 1.521606 16 8 0 1.601822 0.989952 -0.028109 17 8 0 2.237824 0.070162 0.742888 18 1 0 1.980757 -0.945436 0.208100 19 8 0 0.093034 -1.528948 -0.014120 20 8 0 1.376831 -1.750515 -0.398671 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0617658 1.4120350 0.9783848 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 519.9869243136 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 = 519.9741772806 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.01D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-ts065.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.002915 0.000115 -0.004331 Ang= 0.60 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) = -497.832030853 A.U. after 15 cycles NFock= 15 Conv=0.63D-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 0.000054763 -0.000006535 -0.000040411 2 1 0.000035146 0.000025766 -0.000010154 3 1 -0.000046140 -0.000040397 -0.000018514 4 1 -0.000006116 0.000014748 0.000020417 5 6 -0.000100392 -0.000073682 0.000019107 6 1 0.000084548 0.000025906 0.000033658 7 6 0.000084267 0.000109985 -0.000058993 8 1 0.000042829 -0.000148809 -0.000004218 9 6 0.000025599 -0.000004770 0.000055339 10 1 0.000000423 0.000026736 -0.000081090 11 1 -0.000044184 0.000062356 0.000048234 12 6 0.000030576 -0.000083335 -0.000009112 13 1 0.000013682 0.000009357 0.000024584 14 1 -0.000020726 0.000018820 -0.000001327 15 1 -0.000035765 -0.000046881 0.000002964 16 8 0.000128680 -0.000248173 0.000157488 17 8 -0.000178551 0.000262744 -0.000153477 18 1 -0.000038031 0.000037751 -0.000055657 19 8 0.000323679 0.000008301 -0.000007705 20 8 -0.000354285 0.000050114 0.000078867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354285 RMS 0.000098978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000382247 RMS 0.000063554 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 --- -0.20068 0.00185 0.00197 0.00212 0.00429 Eigenvalues --- 0.00668 0.01464 0.02488 0.03160 0.03454 Eigenvalues --- 0.03779 0.04062 0.04388 0.04466 0.04522 Eigenvalues --- 0.04577 0.04712 0.05014 0.06558 0.07225 Eigenvalues --- 0.07451 0.08224 0.10465 0.12027 0.12162 Eigenvalues --- 0.12624 0.13213 0.13982 0.14161 0.15560 Eigenvalues --- 0.16020 0.16681 0.20244 0.21236 0.21350 Eigenvalues --- 0.23305 0.23762 0.23934 0.25568 0.26652 Eigenvalues --- 0.28248 0.30049 0.30986 0.32469 0.32768 Eigenvalues --- 0.32840 0.33010 0.33115 0.33218 0.33273 Eigenvalues --- 0.33544 0.33735 0.33948 0.38422 Eigenvectors required to have negative eigenvalues: R19 R18 R20 R17 R10 1 0.64450 -0.64438 -0.26138 0.26110 0.07671 R7 D31 D21 A14 A8 1 -0.07630 0.04989 -0.04970 0.04500 -0.04366 RFO step: Lambda0=7.157402726D-10 Lambda=-1.40982859D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00945685 RMS(Int)= 0.00005492 Iteration 2 RMS(Cart)= 0.00006264 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06021 0.00002 0.00000 0.00004 0.00004 2.06025 R2 2.05640 0.00003 0.00000 0.00006 0.00006 2.05646 R3 2.05625 0.00002 0.00000 0.00004 0.00004 2.05629 R4 2.86093 0.00000 0.00000 -0.00013 -0.00013 2.86080 R5 2.06317 0.00002 0.00000 0.00003 0.00003 2.06320 R6 2.87924 -0.00007 0.00000 -0.00009 -0.00009 2.87916 R7 2.73673 -0.00007 0.00000 0.00032 0.00032 2.73705 R8 2.06647 0.00001 0.00000 -0.00002 -0.00002 2.06645 R9 2.87653 0.00003 0.00000 -0.00011 -0.00011 2.87642 R10 2.73575 -0.00007 0.00000 0.00014 0.00014 2.73589 R11 2.06109 0.00002 0.00000 0.00004 0.00004 2.06113 R12 2.06119 0.00004 0.00000 0.00006 0.00006 2.06125 R13 2.88293 0.00002 0.00000 -0.00003 -0.00003 2.88291 R14 2.06079 0.00002 0.00000 0.00010 0.00010 2.06089 R15 2.05773 0.00002 0.00000 0.00009 0.00009 2.05782 R16 2.05809 0.00002 0.00000 -0.00008 -0.00008 2.05801 R17 2.56679 -0.00038 0.00000 -0.00083 -0.00083 2.56596 R18 2.22276 0.00002 0.00000 -0.00002 -0.00002 2.22274 R19 2.22077 0.00001 0.00000 0.00022 0.00022 2.22099 R20 2.56690 -0.00038 0.00000 -0.00086 -0.00086 2.56604 A1 1.89567 0.00001 0.00000 0.00019 0.00019 1.89586 A2 1.89448 -0.00001 0.00000 -0.00005 -0.00005 1.89443 A3 1.93848 0.00002 0.00000 -0.00006 -0.00006 1.93842 A4 1.89233 0.00002 0.00000 -0.00004 -0.00004 1.89229 A5 1.92913 -0.00004 0.00000 -0.00003 -0.00003 1.92909 A6 1.91280 0.00001 0.00000 -0.00001 -0.00001 1.91279 A7 1.94518 0.00003 0.00000 0.00014 0.00014 1.94531 A8 1.96889 -0.00005 0.00000 0.00104 0.00104 1.96993 A9 1.83449 0.00000 0.00000 -0.00037 -0.00036 1.83412 A10 1.92157 0.00004 0.00000 0.00051 0.00051 1.92208 A11 1.85937 -0.00002 0.00000 -0.00060 -0.00060 1.85878 A12 1.92953 0.00001 0.00000 -0.00089 -0.00089 1.92864 A13 1.89901 0.00002 0.00000 0.00045 0.00045 1.89946 A14 1.99750 -0.00004 0.00000 0.00079 0.00079 1.99829 A15 1.93599 0.00001 0.00000 -0.00097 -0.00097 1.93501 A16 1.92421 0.00003 0.00000 0.00019 0.00019 1.92439 A17 1.86214 -0.00002 0.00000 -0.00083 -0.00083 1.86131 A18 1.84003 0.00000 0.00000 0.00024 0.00024 1.84027 A19 1.86241 0.00000 0.00000 0.00060 0.00060 1.86302 A20 1.88667 -0.00001 0.00000 0.00017 0.00017 1.88685 A21 2.00957 0.00004 0.00000 -0.00026 -0.00026 2.00931 A22 1.85711 0.00000 0.00000 -0.00034 -0.00034 1.85677 A23 1.91536 -0.00003 0.00000 0.00026 0.00026 1.91562 A24 1.92572 0.00000 0.00000 -0.00041 -0.00041 1.92531 A25 1.95403 0.00002 0.00000 -0.00006 -0.00006 1.95397 A26 1.92301 -0.00001 0.00000 -0.00022 -0.00022 1.92279 A27 1.94022 0.00001 0.00000 0.00011 0.00011 1.94033 A28 1.87482 -0.00001 0.00000 -0.00004 -0.00004 1.87478 A29 1.88452 0.00000 0.00000 0.00010 0.00010 1.88462 A30 1.88455 -0.00001 0.00000 0.00012 0.00012 1.88467 A31 1.93030 -0.00005 0.00000 0.00007 0.00007 1.93037 A32 1.79700 -0.00002 0.00000 0.00007 0.00006 1.79706 A33 2.78928 0.00005 0.00000 0.00041 0.00041 2.78969 A34 1.93323 -0.00006 0.00000 -0.00020 -0.00021 1.93303 A35 1.80059 -0.00002 0.00000 -0.00033 -0.00033 1.80026 D1 -3.07628 -0.00004 0.00000 -0.00641 -0.00641 -3.08269 D2 -0.90413 0.00000 0.00000 -0.00483 -0.00483 -0.90896 D3 1.19958 -0.00002 0.00000 -0.00557 -0.00557 1.19401 D4 -0.97087 -0.00004 0.00000 -0.00623 -0.00623 -0.97710 D5 1.20128 -0.00001 0.00000 -0.00466 -0.00466 1.19662 D6 -2.97819 -0.00003 0.00000 -0.00539 -0.00539 -2.98359 D7 1.11376 -0.00004 0.00000 -0.00631 -0.00631 1.10746 D8 -2.99728 0.00000 0.00000 -0.00473 -0.00473 -3.00201 D9 -0.89356 -0.00002 0.00000 -0.00547 -0.00547 -0.89903 D10 1.14149 -0.00001 0.00000 0.00304 0.00304 1.14453 D11 -1.01941 -0.00003 0.00000 0.00188 0.00188 -1.01753 D12 -3.09845 -0.00002 0.00000 0.00173 0.00173 -3.09672 D13 -2.95667 0.00002 0.00000 0.00438 0.00438 -2.95229 D14 1.16561 -0.00001 0.00000 0.00322 0.00322 1.16883 D15 -0.91344 0.00001 0.00000 0.00308 0.00308 -0.91036 D16 -0.90693 0.00002 0.00000 0.00342 0.00342 -0.90350 D17 -3.06783 -0.00001 0.00000 0.00226 0.00226 -3.06556 D18 1.13631 0.00001 0.00000 0.00212 0.00212 1.13843 D19 2.82070 0.00003 0.00000 -0.00097 -0.00097 2.81973 D20 0.75462 0.00001 0.00000 -0.00067 -0.00067 0.75395 D21 -1.33301 -0.00003 0.00000 -0.00043 -0.00043 -1.33344 D22 -3.06040 -0.00006 0.00000 -0.01519 -0.01519 -3.07559 D23 1.23138 -0.00006 0.00000 -0.01518 -0.01518 1.21620 D24 -0.93047 -0.00007 0.00000 -0.01459 -0.01459 -0.94506 D25 1.07542 -0.00008 0.00000 -0.01652 -0.01652 1.05891 D26 -0.91598 -0.00008 0.00000 -0.01650 -0.01650 -0.93249 D27 -3.07783 -0.00009 0.00000 -0.01591 -0.01591 -3.09375 D28 -0.92815 -0.00007 0.00000 -0.01576 -0.01576 -0.94391 D29 -2.91956 -0.00007 0.00000 -0.01575 -0.01575 -2.93531 D30 1.20178 -0.00008 0.00000 -0.01516 -0.01516 1.18662 D31 -1.32079 -0.00004 0.00000 -0.00282 -0.00282 -1.32361 D32 0.74492 -0.00002 0.00000 -0.00331 -0.00331 0.74161 D33 2.79098 0.00000 0.00000 -0.00337 -0.00337 2.78762 D34 1.15578 -0.00001 0.00000 -0.00997 -0.00997 1.14581 D35 -3.04214 -0.00001 0.00000 -0.01021 -0.01021 -3.05235 D36 -0.95360 -0.00003 0.00000 -0.01014 -0.01014 -0.96374 D37 -3.02626 -0.00001 0.00000 -0.00917 -0.00917 -3.03543 D38 -0.94099 -0.00001 0.00000 -0.00941 -0.00941 -0.95041 D39 1.14755 -0.00002 0.00000 -0.00934 -0.00934 1.13821 D40 -0.98532 -0.00002 0.00000 -0.00968 -0.00968 -0.99500 D41 1.09994 -0.00003 0.00000 -0.00992 -0.00992 1.09002 D42 -3.09471 -0.00004 0.00000 -0.00984 -0.00984 -3.10455 D43 1.25653 -0.00002 0.00000 -0.00010 -0.00010 1.25643 D44 -0.58533 -0.00006 0.00000 -0.00462 -0.00462 -0.58995 D45 -0.60277 -0.00004 0.00000 0.00553 0.00553 -0.59724 D46 1.24742 -0.00002 0.00000 -0.00024 -0.00024 1.24718 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.043485 0.001800 NO RMS Displacement 0.009456 0.001200 NO Predicted change in Energy=-7.073533D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296426 2.249324 -0.309755 2 1 0 -0.177055 2.340565 -1.389589 3 1 0 -1.347805 2.384543 -0.063658 4 1 0 0.273697 3.042526 0.169665 5 6 0 0.194681 0.903741 0.180161 6 1 0 0.023806 0.782131 1.251628 7 6 0 -0.416826 -0.263852 -0.584101 8 1 0 -0.071949 -0.226260 -1.621131 9 6 0 -1.937067 -0.322599 -0.536020 10 1 0 -2.233021 -1.232944 -1.058811 11 1 0 -2.327251 0.509935 -1.122892 12 6 0 -2.541716 -0.312504 0.864571 13 1 0 -2.357061 0.629793 1.381612 14 1 0 -3.620806 -0.447583 0.808630 15 1 0 -2.133398 -1.116604 1.475088 16 8 0 1.630646 0.935762 -0.006374 17 8 0 2.231885 -0.019823 0.748027 18 1 0 1.941080 -1.015528 0.193501 19 8 0 0.035078 -1.528100 -0.042351 20 8 0 1.310699 -1.788493 -0.428165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090237 0.000000 3 H 1.088231 1.769374 0.000000 4 H 1.088142 1.768390 1.765404 0.000000 5 C 1.513869 2.160270 2.152089 2.140270 0.000000 6 H 2.166360 3.073286 2.485763 2.518427 1.091800 7 C 2.530971 2.736656 2.855097 3.460798 1.523585 8 H 2.810448 2.579389 3.296942 3.743179 2.143046 9 C 3.059035 3.304341 2.810512 4.087731 2.561480 10 H 4.054341 4.135986 3.854887 5.106118 3.463267 11 H 2.794802 2.836490 2.365470 3.853525 2.865864 12 C 3.603240 4.208520 3.092103 4.434600 3.071733 13 H 3.119266 3.919020 2.487278 3.769746 2.833711 14 H 4.424431 4.946246 3.734750 5.268424 4.096217 15 H 4.229610 4.897517 3.904219 4.979619 3.343439 16 O 2.351827 2.674796 3.312615 2.512121 1.448384 17 O 3.558130 3.992972 4.387937 3.680623 2.307735 18 H 3.989857 4.272707 4.737445 4.387316 2.594933 19 O 3.801359 4.102026 4.149891 4.581759 2.447210 20 O 4.347509 4.492979 4.961324 4.977099 2.977193 6 7 8 9 10 6 H 0.000000 7 C 2.158272 0.000000 8 H 3.046106 1.093519 0.000000 9 C 2.874219 1.522136 2.159957 0.000000 10 H 3.806826 2.112594 2.449459 1.090700 0.000000 11 H 3.352596 2.130438 2.424173 1.090769 1.746601 12 C 2.816015 2.572193 3.505125 1.525568 2.154508 13 H 2.389274 2.902954 3.869241 2.181916 3.072596 14 H 3.871903 3.498420 4.306635 2.158397 2.455621 15 H 2.882475 2.813195 3.824768 2.171070 2.538524 16 O 2.046486 2.442332 2.618505 3.820023 4.553991 17 O 2.402573 2.974859 3.311069 4.372712 4.967063 18 H 2.833223 2.594109 2.822785 4.006542 4.363333 19 O 2.647957 1.447768 2.049094 2.363535 2.502914 20 O 3.329550 2.309370 2.403217 3.564893 3.642019 11 12 13 14 15 11 H 0.000000 12 C 2.161577 0.000000 13 H 2.507548 1.090575 0.000000 14 H 2.514140 1.088949 1.756730 0.000000 15 H 3.071272 1.089050 1.763141 1.761856 0.000000 16 O 4.134355 4.441320 4.233430 5.491413 4.535964 17 O 4.956481 4.783985 4.677804 5.868615 4.559303 18 H 4.720019 4.586942 4.753179 5.624546 4.272476 19 O 3.301780 2.989991 3.522286 3.906043 2.678476 20 O 4.358910 4.323287 4.751406 5.258083 3.991943 16 17 18 19 20 16 O 0.000000 17 O 1.357848 0.000000 18 H 1.985914 1.176221 0.000000 19 O 2.935600 2.779489 1.987763 0.000000 20 O 2.775219 2.315212 1.175297 1.357890 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 -0.354417 2.235220 -0.345702 2 1 0 -0.241537 2.310936 -1.427433 3 1 0 -1.408205 2.345859 -0.097640 4 1 0 0.195471 3.051934 0.117607 5 6 0 0.175216 0.912291 0.165324 6 1 0 0.011654 0.804667 1.239425 7 6 0 -0.406806 -0.284693 -0.576153 8 1 0 -0.066878 -0.255682 -1.615090 9 6 0 -1.924677 -0.384192 -0.520795 10 1 0 -2.197444 -1.311235 -1.026579 11 1 0 -2.339699 0.427037 -1.120328 12 6 0 -2.524258 -0.366343 0.881896 13 1 0 -2.363645 0.589490 1.381837 14 1 0 -3.599432 -0.531861 0.832744 15 1 0 -2.091802 -1.148245 1.504504 16 8 0 1.609071 0.980367 -0.027656 17 8 0 2.239056 0.054838 0.740632 18 1 0 1.973663 -0.957930 0.204569 19 8 0 0.081596 -1.526503 -0.014542 20 8 0 1.362465 -1.758536 -0.401064 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0605944 1.4124266 0.9779327 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 519.9785701823 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 = 519.9658417240 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-ts065.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001940 -0.000005 0.003031 Ang= -0.41 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) = -497.832037568 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -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 -0.000001819 -0.000006471 0.000005619 2 1 -0.000001337 0.000000591 -0.000000791 3 1 -0.000008278 0.000001317 0.000001848 4 1 -0.000000723 0.000001174 0.000002125 5 6 0.000007455 -0.000005623 0.000003206 6 1 -0.000000256 -0.000000174 0.000002214 7 6 -0.000000719 -0.000002294 -0.000000185 8 1 -0.000000927 -0.000002244 -0.000002471 9 6 0.000008217 -0.000000876 -0.000003245 10 1 0.000001017 -0.000000901 -0.000002692 11 1 -0.000001232 -0.000001867 -0.000001041 12 6 0.000007381 0.000003303 -0.000001725 13 1 0.000005613 0.000008733 -0.000001368 14 1 -0.000001698 -0.000000598 -0.000000106 15 1 0.000002709 -0.000001604 0.000000431 16 8 0.000004339 -0.000019417 0.000012939 17 8 -0.000014324 0.000021614 -0.000014550 18 1 0.000001199 0.000003604 -0.000001049 19 8 0.000025922 -0.000004114 -0.000006171 20 8 -0.000032539 0.000005847 0.000007012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032539 RMS 0.000008059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033597 RMS 0.000007759 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 --- -0.20068 0.00183 0.00197 0.00204 0.00436 Eigenvalues --- 0.00688 0.01464 0.02489 0.03161 0.03457 Eigenvalues --- 0.03779 0.04054 0.04388 0.04465 0.04521 Eigenvalues --- 0.04577 0.04713 0.05014 0.06558 0.07227 Eigenvalues --- 0.07452 0.08223 0.10466 0.12027 0.12162 Eigenvalues --- 0.12625 0.13213 0.13982 0.14163 0.15560 Eigenvalues --- 0.16020 0.16682 0.20245 0.21232 0.21349 Eigenvalues --- 0.23306 0.23766 0.23935 0.25569 0.26666 Eigenvalues --- 0.28249 0.30051 0.30984 0.32469 0.32769 Eigenvalues --- 0.32840 0.33010 0.33115 0.33214 0.33274 Eigenvalues --- 0.33544 0.33732 0.33947 0.38666 Eigenvectors required to have negative eigenvalues: R19 R18 R20 R17 R10 1 0.64446 -0.64443 -0.26143 0.26102 0.07674 R7 D31 D21 A14 A8 1 -0.07630 0.04990 -0.04968 0.04497 -0.04366 RFO step: Lambda0=8.797962359D-12 Lambda=-7.23223150D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070824 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R2 2.05646 0.00001 0.00000 0.00002 0.00002 2.05648 R3 2.05629 0.00000 0.00000 0.00001 0.00001 2.05630 R4 2.86080 0.00000 0.00000 -0.00001 -0.00001 2.86079 R5 2.06320 0.00000 0.00000 0.00000 0.00000 2.06321 R6 2.87916 -0.00001 0.00000 -0.00002 -0.00002 2.87914 R7 2.73705 -0.00001 0.00000 -0.00003 -0.00003 2.73702 R8 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R9 2.87642 -0.00002 0.00000 -0.00006 -0.00006 2.87636 R10 2.73589 0.00000 0.00000 0.00002 0.00002 2.73591 R11 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R12 2.06125 0.00000 0.00000 0.00000 0.00000 2.06126 R13 2.88291 -0.00001 0.00000 -0.00001 -0.00001 2.88290 R14 2.06089 0.00001 0.00000 0.00002 0.00002 2.06091 R15 2.05782 0.00000 0.00000 0.00000 0.00000 2.05782 R16 2.05801 0.00000 0.00000 0.00001 0.00001 2.05802 R17 2.56596 -0.00003 0.00000 -0.00007 -0.00007 2.56590 R18 2.22274 0.00000 0.00000 0.00006 0.00006 2.22279 R19 2.22099 0.00000 0.00000 0.00000 0.00000 2.22099 R20 2.56604 -0.00003 0.00000 -0.00007 -0.00007 2.56597 A1 1.89586 0.00000 0.00000 -0.00002 -0.00002 1.89584 A2 1.89443 0.00000 0.00000 0.00000 0.00000 1.89443 A3 1.93842 0.00000 0.00000 0.00001 0.00001 1.93843 A4 1.89229 0.00000 0.00000 0.00000 0.00000 1.89229 A5 1.92909 0.00000 0.00000 0.00001 0.00001 1.92910 A6 1.91279 0.00000 0.00000 0.00000 0.00000 1.91280 A7 1.94531 0.00000 0.00000 -0.00003 -0.00003 1.94528 A8 1.96993 0.00000 0.00000 0.00005 0.00005 1.96998 A9 1.83412 0.00001 0.00000 0.00009 0.00009 1.83421 A10 1.92208 0.00000 0.00000 -0.00005 -0.00005 1.92203 A11 1.85878 0.00000 0.00000 -0.00001 -0.00001 1.85877 A12 1.92864 0.00000 0.00000 -0.00004 -0.00004 1.92860 A13 1.89946 0.00001 0.00000 0.00009 0.00009 1.89955 A14 1.99829 -0.00002 0.00000 -0.00006 -0.00006 1.99823 A15 1.93501 0.00000 0.00000 -0.00010 -0.00010 1.93491 A16 1.92439 0.00000 0.00000 0.00004 0.00004 1.92443 A17 1.86131 0.00000 0.00000 -0.00002 -0.00002 1.86129 A18 1.84027 0.00001 0.00000 0.00006 0.00006 1.84033 A19 1.86302 0.00001 0.00000 0.00003 0.00003 1.86305 A20 1.88685 0.00001 0.00000 0.00000 0.00000 1.88685 A21 2.00931 -0.00003 0.00000 -0.00010 -0.00010 2.00922 A22 1.85677 -0.00001 0.00000 0.00000 0.00000 1.85677 A23 1.91562 0.00001 0.00000 0.00009 0.00009 1.91571 A24 1.92531 0.00000 0.00000 -0.00002 -0.00002 1.92528 A25 1.95397 -0.00001 0.00000 -0.00007 -0.00007 1.95390 A26 1.92279 0.00000 0.00000 0.00005 0.00005 1.92284 A27 1.94033 0.00000 0.00000 0.00000 0.00000 1.94034 A28 1.87478 0.00000 0.00000 0.00001 0.00001 1.87478 A29 1.88462 0.00000 0.00000 0.00001 0.00001 1.88463 A30 1.88467 0.00000 0.00000 0.00001 0.00001 1.88468 A31 1.93037 0.00000 0.00000 -0.00004 -0.00004 1.93033 A32 1.79706 0.00000 0.00000 0.00003 0.00003 1.79709 A33 2.78969 0.00000 0.00000 0.00011 0.00011 2.78979 A34 1.93303 -0.00001 0.00000 -0.00004 -0.00004 1.93298 A35 1.80026 0.00000 0.00000 0.00006 0.00006 1.80033 D1 -3.08269 0.00000 0.00000 -0.00024 -0.00024 -3.08293 D2 -0.90896 0.00000 0.00000 -0.00030 -0.00030 -0.90926 D3 1.19401 0.00000 0.00000 -0.00026 -0.00026 1.19375 D4 -0.97710 0.00000 0.00000 -0.00026 -0.00026 -0.97736 D5 1.19662 0.00000 0.00000 -0.00031 -0.00031 1.19631 D6 -2.98359 0.00000 0.00000 -0.00028 -0.00028 -2.98386 D7 1.10746 0.00000 0.00000 -0.00026 -0.00026 1.10720 D8 -3.00201 0.00000 0.00000 -0.00031 -0.00031 -3.00232 D9 -0.89903 0.00000 0.00000 -0.00028 -0.00028 -0.89930 D10 1.14453 0.00001 0.00000 0.00055 0.00055 1.14508 D11 -1.01753 0.00001 0.00000 0.00048 0.00048 -1.01705 D12 -3.09672 0.00001 0.00000 0.00052 0.00052 -3.09620 D13 -2.95229 0.00000 0.00000 0.00051 0.00051 -2.95178 D14 1.16883 0.00000 0.00000 0.00044 0.00044 1.16927 D15 -0.91036 0.00000 0.00000 0.00048 0.00048 -0.90988 D16 -0.90350 0.00000 0.00000 0.00044 0.00044 -0.90307 D17 -3.06556 0.00000 0.00000 0.00036 0.00036 -3.06520 D18 1.13843 0.00001 0.00000 0.00040 0.00040 1.13883 D19 2.81973 0.00000 0.00000 -0.00024 -0.00024 2.81948 D20 0.75395 0.00000 0.00000 -0.00025 -0.00025 0.75371 D21 -1.33344 0.00000 0.00000 -0.00015 -0.00015 -1.33359 D22 -3.07559 0.00001 0.00000 0.00082 0.00082 -3.07477 D23 1.21620 0.00000 0.00000 0.00080 0.00080 1.21700 D24 -0.94506 0.00001 0.00000 0.00090 0.00090 -0.94416 D25 1.05891 0.00000 0.00000 0.00072 0.00072 1.05963 D26 -0.93249 0.00000 0.00000 0.00070 0.00070 -0.93178 D27 -3.09375 0.00001 0.00000 0.00080 0.00080 -3.09295 D28 -0.94391 0.00000 0.00000 0.00070 0.00070 -0.94322 D29 -2.93531 0.00000 0.00000 0.00068 0.00068 -2.93463 D30 1.18662 0.00001 0.00000 0.00077 0.00077 1.18739 D31 -1.32361 -0.00001 0.00000 -0.00018 -0.00018 -1.32379 D32 0.74161 0.00000 0.00000 -0.00015 -0.00015 0.74147 D33 2.78762 0.00001 0.00000 -0.00009 -0.00009 2.78753 D34 1.14581 0.00000 0.00000 -0.00008 -0.00008 1.14573 D35 -3.05235 0.00000 0.00000 -0.00009 -0.00009 -3.05244 D36 -0.96374 0.00000 0.00000 -0.00004 -0.00004 -0.96378 D37 -3.03543 0.00000 0.00000 -0.00003 -0.00003 -3.03546 D38 -0.95041 0.00000 0.00000 -0.00004 -0.00004 -0.95045 D39 1.13821 0.00000 0.00000 0.00000 0.00000 1.13821 D40 -0.99500 0.00000 0.00000 0.00001 0.00001 -0.99499 D41 1.09002 0.00000 0.00000 0.00000 0.00000 1.09002 D42 -3.10455 0.00000 0.00000 0.00005 0.00005 -3.10451 D43 1.25643 0.00000 0.00000 -0.00017 -0.00017 1.25627 D44 -0.58995 0.00000 0.00000 -0.00017 -0.00017 -0.59012 D45 -0.59724 0.00000 0.00000 0.00040 0.00040 -0.59684 D46 1.24718 0.00000 0.00000 -0.00019 -0.00019 1.24699 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002529 0.001800 NO RMS Displacement 0.000708 0.001200 YES Predicted change in Energy=-3.615676D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296908 2.249049 -0.309125 2 1 0 -0.177577 2.340802 -1.388923 3 1 0 -1.348347 2.383798 -0.062980 4 1 0 0.272931 3.042250 0.170640 5 6 0 0.194669 0.903431 0.180212 6 1 0 0.024049 0.781429 1.251677 7 6 0 -0.416705 -0.264104 -0.584223 8 1 0 -0.071718 -0.226515 -1.621216 9 6 0 -1.936920 -0.322848 -0.536249 10 1 0 -2.232839 -1.233570 -1.058406 11 1 0 -2.327067 0.509265 -1.123745 12 6 0 -2.541575 -0.311638 0.864326 13 1 0 -2.356833 0.631085 1.380582 14 1 0 -3.620677 -0.446695 0.808532 15 1 0 -2.133273 -1.115266 1.475485 16 8 0 1.630573 0.935779 -0.006604 17 8 0 2.232100 -0.019739 0.747591 18 1 0 1.941236 -1.015507 0.193143 19 8 0 0.035245 -1.528324 -0.042413 20 8 0 1.310825 -1.788652 -0.428269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090239 0.000000 3 H 1.088242 1.769372 0.000000 4 H 1.088145 1.768395 1.765412 0.000000 5 C 1.513864 2.160274 2.152099 2.140272 0.000000 6 H 2.166339 3.073282 2.485836 2.518312 1.091803 7 C 2.531001 2.736834 2.855003 3.460837 1.523574 8 H 2.810819 2.579977 3.297213 3.743575 2.143101 9 C 3.058738 3.304145 2.810042 4.087422 2.561396 10 H 4.054366 4.136361 3.854679 5.106082 3.463199 11 H 2.794996 2.836399 2.365796 3.853756 2.866152 12 C 3.601754 4.207262 3.090156 4.432969 3.071064 13 H 3.117084 3.916944 2.484536 3.767404 2.832883 14 H 4.423079 4.945087 3.732922 5.266861 4.095667 15 H 4.227964 4.896324 3.902106 4.977688 3.342482 16 O 2.351888 2.674753 3.312689 2.512336 1.448367 17 O 3.558079 3.992917 4.387895 3.680624 2.307658 18 H 3.989848 4.272834 4.737324 4.387385 2.594800 19 O 3.801316 4.102257 4.149632 4.581706 2.447123 20 O 4.347646 4.493394 4.961247 4.977302 2.977141 6 7 8 9 10 6 H 0.000000 7 C 2.158225 0.000000 8 H 3.046086 1.093519 0.000000 9 C 2.874284 1.522106 2.159957 0.000000 10 H 3.806606 2.112595 2.449767 1.090702 0.000000 11 H 3.353275 2.130415 2.423932 1.090770 1.746603 12 C 2.815540 2.572086 3.505047 1.525563 2.154571 13 H 2.389104 2.902743 3.868852 2.181870 3.072618 14 H 3.871523 3.498362 4.306653 2.158427 2.455754 15 H 2.881246 2.813091 3.824846 2.171072 2.538605 16 O 2.046464 2.442276 2.618339 3.819905 4.553934 17 O 2.402387 2.974830 3.310828 4.372740 4.966960 18 H 2.832857 2.593991 2.822480 4.006481 4.363121 19 O 2.647594 1.447780 2.049089 2.363573 2.502663 20 O 3.329164 2.309313 2.403086 3.564841 3.641804 11 12 13 14 15 11 H 0.000000 12 C 2.161556 0.000000 13 H 2.507466 1.090586 0.000000 14 H 2.514156 1.088951 1.756745 0.000000 15 H 3.071263 1.089056 1.763158 1.761869 0.000000 16 O 4.134349 4.440877 4.232792 5.491021 4.535406 17 O 4.956587 4.784015 4.677879 5.868646 4.559221 18 H 4.719909 4.587103 4.753386 5.624689 4.272702 19 O 3.301751 2.990401 3.522782 3.906378 2.679011 20 O 4.358712 4.323581 4.751714 5.258349 3.992435 16 17 18 19 20 16 O 0.000000 17 O 1.357814 0.000000 18 H 1.985932 1.176252 0.000000 19 O 2.935670 2.779588 1.987781 0.000000 20 O 2.775350 2.315265 1.175298 1.357852 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 -0.356021 2.234698 -0.345721 2 1 0 -0.243214 2.310633 -1.427446 3 1 0 -1.409916 2.344427 -0.097656 4 1 0 0.193172 3.051830 0.117680 5 6 0 0.174723 0.912165 0.165163 6 1 0 0.011461 0.804421 1.239300 7 6 0 -0.406564 -0.285289 -0.576112 8 1 0 -0.066522 -0.256443 -1.615017 9 6 0 -1.924362 -0.385515 -0.520856 10 1 0 -2.196614 -1.313221 -1.025705 11 1 0 -2.339727 0.424884 -1.121276 12 6 0 -2.524014 -0.366395 0.881782 13 1 0 -2.363809 0.590092 1.380625 14 1 0 -3.599117 -0.532435 0.832811 15 1 0 -2.091210 -1.147400 1.505284 16 8 0 1.608477 0.981205 -0.028101 17 8 0 2.239190 0.056306 0.740288 18 1 0 1.974248 -0.956829 0.204628 19 8 0 0.082485 -1.526645 -0.014032 20 8 0 1.363433 -1.758109 -0.400500 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0608376 1.4124913 0.9779478 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 519.9878721732 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 = 519.9751418829 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-ts065.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000154 -0.000008 -0.000250 Ang= 0.03 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) = -497.832037617 A.U. after 7 cycles NFock= 7 Conv=0.65D-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 0.000000152 0.000000913 -0.000000847 2 1 -0.000000658 0.000000060 0.000000234 3 1 0.000000465 -0.000000589 0.000000496 4 1 -0.000000375 0.000000028 -0.000000230 5 6 0.000001028 0.000000105 -0.000000419 6 1 -0.000000484 0.000000051 -0.000000334 7 6 0.000001942 -0.000001265 0.000001157 8 1 -0.000000189 0.000001203 0.000000162 9 6 -0.000000739 -0.000000036 0.000001625 10 1 -0.000000225 -0.000000170 0.000000549 11 1 0.000000070 -0.000000435 -0.000000185 12 6 -0.000000769 -0.000000855 -0.000000061 13 1 -0.000000815 -0.000001262 0.000000108 14 1 0.000000576 -0.000001441 0.000000143 15 1 0.000000704 -0.000000246 0.000000074 16 8 -0.000001209 -0.000000235 0.000001049 17 8 -0.000000394 -0.000000116 -0.000001715 18 1 -0.000000634 0.000000863 0.000001237 19 8 0.000001081 0.000001554 -0.000002202 20 8 0.000000472 0.000001871 -0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002202 RMS 0.000000861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002889 RMS 0.000000837 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 --- -0.20068 0.00173 0.00189 0.00220 0.00404 Eigenvalues --- 0.00752 0.01464 0.02489 0.03161 0.03471 Eigenvalues --- 0.03779 0.04047 0.04389 0.04465 0.04521 Eigenvalues --- 0.04577 0.04718 0.05014 0.06558 0.07230 Eigenvalues --- 0.07453 0.08222 0.10466 0.12027 0.12163 Eigenvalues --- 0.12626 0.13213 0.13981 0.14166 0.15561 Eigenvalues --- 0.16020 0.16684 0.20249 0.21228 0.21343 Eigenvalues --- 0.23306 0.23782 0.23939 0.25570 0.26669 Eigenvalues --- 0.28249 0.30053 0.30975 0.32469 0.32769 Eigenvalues --- 0.32840 0.33010 0.33115 0.33209 0.33274 Eigenvalues --- 0.33544 0.33733 0.33949 0.38698 Eigenvectors required to have negative eigenvalues: R19 R18 R20 R17 R10 1 0.64444 -0.64443 -0.26144 0.26099 0.07674 R7 D31 D21 A14 A8 1 -0.07633 0.04985 -0.04973 0.04496 -0.04364 RFO step: Lambda0=1.965025365D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010263 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R2 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R3 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R4 2.86079 0.00000 0.00000 0.00000 0.00000 2.86079 R5 2.06321 0.00000 0.00000 0.00000 0.00000 2.06321 R6 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R7 2.73702 0.00000 0.00000 -0.00001 -0.00001 2.73701 R8 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R9 2.87636 0.00000 0.00000 0.00001 0.00001 2.87637 R10 2.73591 0.00000 0.00000 -0.00001 -0.00001 2.73589 R11 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R12 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 R13 2.88290 0.00000 0.00000 0.00000 0.00000 2.88290 R14 2.06091 0.00000 0.00000 0.00000 0.00000 2.06091 R15 2.05782 0.00000 0.00000 0.00000 0.00000 2.05782 R16 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R17 2.56590 0.00000 0.00000 -0.00001 -0.00001 2.56589 R18 2.22279 0.00000 0.00000 -0.00001 -0.00001 2.22278 R19 2.22099 0.00000 0.00000 -0.00001 -0.00001 2.22099 R20 2.56597 0.00000 0.00000 -0.00001 -0.00001 2.56596 A1 1.89584 0.00000 0.00000 0.00000 0.00000 1.89584 A2 1.89443 0.00000 0.00000 0.00000 0.00000 1.89443 A3 1.93843 0.00000 0.00000 0.00000 0.00000 1.93842 A4 1.89229 0.00000 0.00000 0.00000 0.00000 1.89229 A5 1.92910 0.00000 0.00000 0.00000 0.00000 1.92910 A6 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A7 1.94528 0.00000 0.00000 0.00001 0.00001 1.94529 A8 1.96998 0.00000 0.00000 -0.00002 -0.00002 1.96996 A9 1.83421 0.00000 0.00000 -0.00001 -0.00001 1.83420 A10 1.92203 0.00000 0.00000 0.00001 0.00001 1.92203 A11 1.85877 0.00000 0.00000 0.00000 0.00000 1.85877 A12 1.92860 0.00000 0.00000 0.00002 0.00002 1.92862 A13 1.89955 0.00000 0.00000 -0.00001 -0.00001 1.89954 A14 1.99823 0.00000 0.00000 -0.00001 -0.00001 1.99823 A15 1.93491 0.00000 0.00000 0.00003 0.00003 1.93494 A16 1.92443 0.00000 0.00000 0.00000 0.00000 1.92443 A17 1.86129 0.00000 0.00000 0.00001 0.00001 1.86129 A18 1.84033 0.00000 0.00000 -0.00002 -0.00002 1.84031 A19 1.86305 0.00000 0.00000 -0.00001 -0.00001 1.86304 A20 1.88685 0.00000 0.00000 0.00001 0.00001 1.88686 A21 2.00922 0.00000 0.00000 0.00001 0.00001 2.00923 A22 1.85677 0.00000 0.00000 0.00000 0.00000 1.85677 A23 1.91571 0.00000 0.00000 -0.00001 -0.00001 1.91570 A24 1.92528 0.00000 0.00000 0.00001 0.00001 1.92529 A25 1.95390 0.00000 0.00000 0.00001 0.00001 1.95391 A26 1.92284 0.00000 0.00000 0.00000 0.00000 1.92283 A27 1.94034 0.00000 0.00000 0.00000 0.00000 1.94034 A28 1.87478 0.00000 0.00000 0.00000 0.00000 1.87479 A29 1.88463 0.00000 0.00000 0.00000 0.00000 1.88463 A30 1.88468 0.00000 0.00000 0.00000 0.00000 1.88468 A31 1.93033 0.00000 0.00000 0.00001 0.00001 1.93034 A32 1.79709 0.00000 0.00000 -0.00001 -0.00001 1.79709 A33 2.78979 0.00000 0.00000 -0.00003 -0.00003 2.78977 A34 1.93298 0.00000 0.00000 0.00001 0.00001 1.93299 A35 1.80033 0.00000 0.00000 -0.00002 -0.00002 1.80031 D1 -3.08293 0.00000 0.00000 0.00005 0.00005 -3.08288 D2 -0.90926 0.00000 0.00000 0.00005 0.00005 -0.90921 D3 1.19375 0.00000 0.00000 0.00005 0.00005 1.19380 D4 -0.97736 0.00000 0.00000 0.00005 0.00005 -0.97731 D5 1.19631 0.00000 0.00000 0.00005 0.00005 1.19636 D6 -2.98386 0.00000 0.00000 0.00005 0.00005 -2.98381 D7 1.10720 0.00000 0.00000 0.00005 0.00005 1.10725 D8 -3.00232 0.00000 0.00000 0.00005 0.00005 -3.00226 D9 -0.89930 0.00000 0.00000 0.00005 0.00005 -0.89925 D10 1.14508 0.00000 0.00000 -0.00015 -0.00015 1.14493 D11 -1.01705 0.00000 0.00000 -0.00013 -0.00013 -1.01719 D12 -3.09620 0.00000 0.00000 -0.00013 -0.00013 -3.09633 D13 -2.95178 0.00000 0.00000 -0.00015 -0.00015 -2.95193 D14 1.16927 0.00000 0.00000 -0.00014 -0.00014 1.16913 D15 -0.90988 0.00000 0.00000 -0.00013 -0.00013 -0.91001 D16 -0.90307 0.00000 0.00000 -0.00013 -0.00013 -0.90320 D17 -3.06520 0.00000 0.00000 -0.00012 -0.00012 -3.06532 D18 1.13883 0.00000 0.00000 -0.00011 -0.00011 1.13872 D19 2.81948 0.00000 0.00000 0.00006 0.00006 2.81954 D20 0.75371 0.00000 0.00000 0.00006 0.00006 0.75377 D21 -1.33359 0.00000 0.00000 0.00003 0.00003 -1.33356 D22 -3.07477 0.00000 0.00000 0.00003 0.00003 -3.07475 D23 1.21700 0.00000 0.00000 0.00003 0.00003 1.21703 D24 -0.94416 0.00000 0.00000 0.00001 0.00001 -0.94415 D25 1.05963 0.00000 0.00000 0.00004 0.00004 1.05967 D26 -0.93178 0.00000 0.00000 0.00005 0.00005 -0.93174 D27 -3.09295 0.00000 0.00000 0.00002 0.00002 -3.09292 D28 -0.94322 0.00000 0.00000 0.00005 0.00005 -0.94317 D29 -2.93463 0.00000 0.00000 0.00005 0.00005 -2.93458 D30 1.18739 0.00000 0.00000 0.00003 0.00003 1.18742 D31 -1.32379 0.00000 0.00000 0.00006 0.00006 -1.32373 D32 0.74147 0.00000 0.00000 0.00007 0.00007 0.74154 D33 2.78753 0.00000 0.00000 0.00006 0.00006 2.78759 D34 1.14573 0.00000 0.00000 0.00019 0.00019 1.14592 D35 -3.05244 0.00000 0.00000 0.00019 0.00019 -3.05224 D36 -0.96378 0.00000 0.00000 0.00018 0.00018 -0.96359 D37 -3.03546 0.00000 0.00000 0.00018 0.00018 -3.03529 D38 -0.95045 0.00000 0.00000 0.00018 0.00018 -0.95027 D39 1.13821 0.00000 0.00000 0.00017 0.00017 1.13838 D40 -0.99499 0.00000 0.00000 0.00017 0.00017 -0.99483 D41 1.09002 0.00000 0.00000 0.00017 0.00017 1.09019 D42 -3.10451 0.00000 0.00000 0.00016 0.00016 -3.10434 D43 1.25627 0.00000 0.00000 0.00003 0.00003 1.25630 D44 -0.59012 0.00000 0.00000 0.00013 0.00013 -0.58999 D45 -0.59684 0.00000 0.00000 -0.00019 -0.00019 -0.59704 D46 1.24699 0.00000 0.00000 0.00006 0.00006 1.24705 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000479 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-1.074407D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0882 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5139 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0918 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5236 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4484 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0935 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5221 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4478 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0907 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0908 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5256 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0906 -DE/DX = 0.0 ! ! R15 R(12,14) 1.089 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0891 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3578 -DE/DX = 0.0 ! ! R18 R(17,18) 1.1763 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1753 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3579 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6237 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5428 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0637 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4201 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.5293 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.5952 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.4566 -DE/DX = 0.0 ! ! A8 A(1,5,7) 112.8715 -DE/DX = 0.0 ! ! A9 A(1,5,16) 105.0925 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.124 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.4994 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.5009 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.8362 -DE/DX = 0.0 ! ! A14 A(5,7,9) 114.4903 -DE/DX = 0.0 ! ! A15 A(5,7,19) 110.8622 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.2616 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.6439 -DE/DX = 0.0 ! ! A18 A(9,7,19) 105.4432 -DE/DX = 0.0 ! ! A19 A(7,9,10) 106.7448 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.1085 -DE/DX = 0.0 ! ! A21 A(7,9,12) 115.1196 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.3851 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.7621 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.3106 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.9504 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.1704 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.1731 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.4172 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9813 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9843 -DE/DX = 0.0 ! ! A31 A(5,16,17) 110.5998 -DE/DX = 0.0 ! ! A32 A(16,17,18) 102.9659 -DE/DX = 0.0 ! ! A33 A(17,18,20) 159.8435 -DE/DX = 0.0 ! ! A34 A(7,19,20) 110.7519 -DE/DX = 0.0 ! ! A35 A(18,20,19) 103.151 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -176.6389 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -52.0969 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 68.397 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -55.9986 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 68.5435 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -170.9627 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 63.4379 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -172.0201 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -51.5262 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 65.6083 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -58.2728 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -177.3994 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -169.1245 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 66.9944 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -52.1322 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -51.742 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -175.623 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 65.2504 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 161.5445 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 43.1842 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -76.4091 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -176.1715 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 69.729 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -54.0964 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) 60.7122 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) -53.3873 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -177.2128 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) -54.0424 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -168.1419 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 68.0326 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) -75.8476 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) 42.4829 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) 159.7137 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 65.6457 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -174.8918 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -55.2204 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -173.9192 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -54.4566 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 65.2148 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -57.009 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 62.4535 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) -177.875 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 71.9789 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) -33.8114 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) -34.1966 -DE/DX = 0.0 ! ! D46 D(7,19,20,18) 71.4474 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296908 2.249049 -0.309125 2 1 0 -0.177577 2.340802 -1.388923 3 1 0 -1.348347 2.383798 -0.062980 4 1 0 0.272931 3.042250 0.170640 5 6 0 0.194669 0.903431 0.180212 6 1 0 0.024049 0.781429 1.251677 7 6 0 -0.416705 -0.264104 -0.584223 8 1 0 -0.071718 -0.226515 -1.621216 9 6 0 -1.936920 -0.322848 -0.536249 10 1 0 -2.232839 -1.233570 -1.058406 11 1 0 -2.327067 0.509265 -1.123745 12 6 0 -2.541575 -0.311638 0.864326 13 1 0 -2.356833 0.631085 1.380582 14 1 0 -3.620677 -0.446695 0.808532 15 1 0 -2.133273 -1.115266 1.475485 16 8 0 1.630573 0.935779 -0.006604 17 8 0 2.232100 -0.019739 0.747591 18 1 0 1.941236 -1.015507 0.193143 19 8 0 0.035245 -1.528324 -0.042413 20 8 0 1.310825 -1.788652 -0.428269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090239 0.000000 3 H 1.088242 1.769372 0.000000 4 H 1.088145 1.768395 1.765412 0.000000 5 C 1.513864 2.160274 2.152099 2.140272 0.000000 6 H 2.166339 3.073282 2.485836 2.518312 1.091803 7 C 2.531001 2.736834 2.855003 3.460837 1.523574 8 H 2.810819 2.579977 3.297213 3.743575 2.143101 9 C 3.058738 3.304145 2.810042 4.087422 2.561396 10 H 4.054366 4.136361 3.854679 5.106082 3.463199 11 H 2.794996 2.836399 2.365796 3.853756 2.866152 12 C 3.601754 4.207262 3.090156 4.432969 3.071064 13 H 3.117084 3.916944 2.484536 3.767404 2.832883 14 H 4.423079 4.945087 3.732922 5.266861 4.095667 15 H 4.227964 4.896324 3.902106 4.977688 3.342482 16 O 2.351888 2.674753 3.312689 2.512336 1.448367 17 O 3.558079 3.992917 4.387895 3.680624 2.307658 18 H 3.989848 4.272834 4.737324 4.387385 2.594800 19 O 3.801316 4.102257 4.149632 4.581706 2.447123 20 O 4.347646 4.493394 4.961247 4.977302 2.977141 6 7 8 9 10 6 H 0.000000 7 C 2.158225 0.000000 8 H 3.046086 1.093519 0.000000 9 C 2.874284 1.522106 2.159957 0.000000 10 H 3.806606 2.112595 2.449767 1.090702 0.000000 11 H 3.353275 2.130415 2.423932 1.090770 1.746603 12 C 2.815540 2.572086 3.505047 1.525563 2.154571 13 H 2.389104 2.902743 3.868852 2.181870 3.072618 14 H 3.871523 3.498362 4.306653 2.158427 2.455754 15 H 2.881246 2.813091 3.824846 2.171072 2.538605 16 O 2.046464 2.442276 2.618339 3.819905 4.553934 17 O 2.402387 2.974830 3.310828 4.372740 4.966960 18 H 2.832857 2.593991 2.822480 4.006481 4.363121 19 O 2.647594 1.447780 2.049089 2.363573 2.502663 20 O 3.329164 2.309313 2.403086 3.564841 3.641804 11 12 13 14 15 11 H 0.000000 12 C 2.161556 0.000000 13 H 2.507466 1.090586 0.000000 14 H 2.514156 1.088951 1.756745 0.000000 15 H 3.071263 1.089056 1.763158 1.761869 0.000000 16 O 4.134349 4.440877 4.232792 5.491021 4.535406 17 O 4.956587 4.784015 4.677879 5.868646 4.559221 18 H 4.719909 4.587103 4.753386 5.624689 4.272702 19 O 3.301751 2.990401 3.522782 3.906378 2.679011 20 O 4.358712 4.323581 4.751714 5.258349 3.992435 16 17 18 19 20 16 O 0.000000 17 O 1.357814 0.000000 18 H 1.985932 1.176252 0.000000 19 O 2.935670 2.779588 1.987781 0.000000 20 O 2.775350 2.315265 1.175298 1.357852 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 -0.356021 2.234698 -0.345721 2 1 0 -0.243214 2.310633 -1.427446 3 1 0 -1.409916 2.344427 -0.097656 4 1 0 0.193172 3.051830 0.117680 5 6 0 0.174723 0.912165 0.165163 6 1 0 0.011461 0.804421 1.239300 7 6 0 -0.406564 -0.285289 -0.576112 8 1 0 -0.066522 -0.256443 -1.615017 9 6 0 -1.924362 -0.385515 -0.520856 10 1 0 -2.196614 -1.313221 -1.025705 11 1 0 -2.339727 0.424884 -1.121276 12 6 0 -2.524014 -0.366395 0.881782 13 1 0 -2.363809 0.590092 1.380625 14 1 0 -3.599117 -0.532435 0.832811 15 1 0 -2.091210 -1.147400 1.505284 16 8 0 1.608477 0.981205 -0.028101 17 8 0 2.239190 0.056306 0.740288 18 1 0 1.974248 -0.956829 0.204628 19 8 0 0.082485 -1.526645 -0.014032 20 8 0 1.363433 -1.758109 -0.400500 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0608376 1.4124913 0.9779478 ********************************************************************** 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 -- -19.35028 -19.34990 -19.32830 -19.32802 -10.36393 Alpha occ. eigenvalues -- -10.36208 -10.30767 -10.30141 -10.28999 -1.29343 Alpha occ. eigenvalues -- -1.26604 -1.03840 -0.98346 -0.90785 -0.86024 Alpha occ. eigenvalues -- -0.80042 -0.74893 -0.68771 -0.66958 -0.63409 Alpha occ. eigenvalues -- -0.61624 -0.58715 -0.55175 -0.54478 -0.53857 Alpha occ. eigenvalues -- -0.53484 -0.52164 -0.49778 -0.49014 -0.47035 Alpha occ. eigenvalues -- -0.45593 -0.44920 -0.44482 -0.38857 -0.38427 Alpha occ. eigenvalues -- -0.37586 -0.36335 Alpha virt. eigenvalues -- 0.02568 0.03413 0.03577 0.04459 0.05441 Alpha virt. eigenvalues -- 0.05608 0.05957 0.06262 0.06379 0.07848 Alpha virt. eigenvalues -- 0.08592 0.09921 0.10387 0.11001 0.11258 Alpha virt. eigenvalues -- 0.11344 0.12095 0.12439 0.12800 0.13077 Alpha virt. eigenvalues -- 0.13257 0.13910 0.14131 0.14635 0.15320 Alpha virt. eigenvalues -- 0.15474 0.15694 0.16215 0.16775 0.17842 Alpha virt. eigenvalues -- 0.18379 0.18854 0.18954 0.19597 0.20354 Alpha virt. eigenvalues -- 0.20906 0.21496 0.21635 0.22457 0.23035 Alpha virt. eigenvalues -- 0.23208 0.23912 0.24544 0.25159 0.25380 Alpha virt. eigenvalues -- 0.25529 0.26880 0.27048 0.28073 0.28322 Alpha virt. eigenvalues -- 0.28760 0.29174 0.29674 0.29892 0.30507 Alpha virt. eigenvalues -- 0.31095 0.31846 0.32248 0.32444 0.33026 Alpha virt. eigenvalues -- 0.33727 0.34329 0.34931 0.35164 0.35259 Alpha virt. eigenvalues -- 0.36408 0.36769 0.37071 0.37566 0.38408 Alpha virt. eigenvalues -- 0.38652 0.39135 0.39663 0.39892 0.40203 Alpha virt. eigenvalues -- 0.40411 0.40650 0.41010 0.41869 0.42103 Alpha virt. eigenvalues -- 0.42201 0.43753 0.44346 0.44780 0.45191 Alpha virt. eigenvalues -- 0.45940 0.46438 0.47219 0.47389 0.48487 Alpha virt. eigenvalues -- 0.49235 0.49299 0.49849 0.50219 0.50521 Alpha virt. eigenvalues -- 0.51019 0.51460 0.52017 0.52468 0.52622 Alpha virt. eigenvalues -- 0.53534 0.54206 0.54989 0.55628 0.55994 Alpha virt. eigenvalues -- 0.56819 0.57634 0.58063 0.58545 0.59166 Alpha virt. eigenvalues -- 0.59595 0.60092 0.60220 0.61078 0.62070 Alpha virt. eigenvalues -- 0.62173 0.63011 0.63184 0.63686 0.64544 Alpha virt. eigenvalues -- 0.64795 0.66359 0.67366 0.68044 0.69202 Alpha virt. eigenvalues -- 0.69760 0.70138 0.70785 0.72238 0.73446 Alpha virt. eigenvalues -- 0.74564 0.75102 0.75613 0.76298 0.76644 Alpha virt. eigenvalues -- 0.78364 0.78666 0.78960 0.79387 0.80733 Alpha virt. eigenvalues -- 0.80966 0.81680 0.82211 0.82810 0.83084 Alpha virt. eigenvalues -- 0.83787 0.84096 0.85592 0.86087 0.86300 Alpha virt. eigenvalues -- 0.86764 0.87491 0.87626 0.88748 0.89592 Alpha virt. eigenvalues -- 0.90292 0.90969 0.91047 0.91869 0.92059 Alpha virt. eigenvalues -- 0.93326 0.94107 0.94477 0.94805 0.95736 Alpha virt. eigenvalues -- 0.96434 0.97081 0.97641 0.98126 0.99116 Alpha virt. eigenvalues -- 0.99266 0.99615 1.00527 1.01701 1.02201 Alpha virt. eigenvalues -- 1.03584 1.03741 1.04124 1.04881 1.05349 Alpha virt. eigenvalues -- 1.05774 1.06837 1.07135 1.08712 1.09013 Alpha virt. eigenvalues -- 1.10463 1.11277 1.11506 1.12148 1.13087 Alpha virt. eigenvalues -- 1.13568 1.14404 1.15140 1.16160 1.16480 Alpha virt. eigenvalues -- 1.16633 1.18387 1.18730 1.19520 1.20004 Alpha virt. eigenvalues -- 1.20688 1.21175 1.21997 1.22760 1.23889 Alpha virt. eigenvalues -- 1.24647 1.25689 1.26266 1.26744 1.27584 Alpha virt. eigenvalues -- 1.28679 1.29882 1.30930 1.31303 1.32192 Alpha virt. eigenvalues -- 1.32949 1.33576 1.34300 1.35323 1.36753 Alpha virt. eigenvalues -- 1.37144 1.37591 1.39339 1.40534 1.40895 Alpha virt. eigenvalues -- 1.41316 1.41928 1.43006 1.43141 1.43308 Alpha virt. eigenvalues -- 1.44397 1.45289 1.45894 1.46629 1.48330 Alpha virt. eigenvalues -- 1.49259 1.50098 1.50287 1.50532 1.51552 Alpha virt. eigenvalues -- 1.52855 1.53404 1.54010 1.54394 1.55011 Alpha virt. eigenvalues -- 1.55845 1.56826 1.58488 1.58808 1.59710 Alpha virt. eigenvalues -- 1.60301 1.61005 1.61490 1.61895 1.62253 Alpha virt. eigenvalues -- 1.63145 1.63480 1.64018 1.65969 1.66354 Alpha virt. eigenvalues -- 1.66871 1.67352 1.68564 1.69381 1.70708 Alpha virt. eigenvalues -- 1.71052 1.71586 1.72124 1.72860 1.74387 Alpha virt. eigenvalues -- 1.75694 1.76359 1.76870 1.77571 1.78411 Alpha virt. eigenvalues -- 1.78821 1.80342 1.81152 1.82049 1.82623 Alpha virt. eigenvalues -- 1.82975 1.83472 1.84603 1.84982 1.85787 Alpha virt. eigenvalues -- 1.87414 1.87857 1.88565 1.89364 1.90240 Alpha virt. eigenvalues -- 1.91576 1.92469 1.93053 1.94229 1.96300 Alpha virt. eigenvalues -- 1.97286 1.98155 1.99382 2.00269 2.00352 Alpha virt. eigenvalues -- 2.01274 2.03244 2.05244 2.06289 2.07207 Alpha virt. eigenvalues -- 2.07273 2.09397 2.10021 2.11541 2.12504 Alpha virt. eigenvalues -- 2.14362 2.14831 2.15302 2.16253 2.17367 Alpha virt. eigenvalues -- 2.17553 2.18518 2.19751 2.20375 2.22523 Alpha virt. eigenvalues -- 2.23459 2.24225 2.26623 2.26899 2.28512 Alpha virt. eigenvalues -- 2.29223 2.30052 2.31203 2.31495 2.32633 Alpha virt. eigenvalues -- 2.34366 2.34492 2.35885 2.38693 2.39412 Alpha virt. eigenvalues -- 2.40590 2.40863 2.41916 2.44157 2.46163 Alpha virt. eigenvalues -- 2.47036 2.48346 2.50354 2.51394 2.53554 Alpha virt. eigenvalues -- 2.55185 2.58316 2.58569 2.60045 2.60696 Alpha virt. eigenvalues -- 2.61962 2.62098 2.64695 2.66959 2.69269 Alpha virt. eigenvalues -- 2.71979 2.73728 2.74773 2.75995 2.78515 Alpha virt. eigenvalues -- 2.80101 2.82048 2.83457 2.87427 2.89832 Alpha virt. eigenvalues -- 2.90318 2.91366 2.92788 2.93443 2.95607 Alpha virt. eigenvalues -- 2.98230 2.99096 3.00924 3.02651 3.05655 Alpha virt. eigenvalues -- 3.08666 3.11258 3.12091 3.13677 3.15458 Alpha virt. eigenvalues -- 3.15917 3.18396 3.19125 3.21979 3.22587 Alpha virt. eigenvalues -- 3.23086 3.26098 3.27435 3.28893 3.30815 Alpha virt. eigenvalues -- 3.31710 3.32191 3.34079 3.35979 3.36834 Alpha virt. eigenvalues -- 3.37535 3.39577 3.41283 3.43465 3.43590 Alpha virt. eigenvalues -- 3.45276 3.45647 3.47576 3.48119 3.49714 Alpha virt. eigenvalues -- 3.51607 3.51769 3.52584 3.52789 3.54645 Alpha virt. eigenvalues -- 3.56586 3.57940 3.59510 3.59764 3.61300 Alpha virt. eigenvalues -- 3.62881 3.63801 3.66333 3.68665 3.68987 Alpha virt. eigenvalues -- 3.69810 3.70535 3.71823 3.73009 3.74929 Alpha virt. eigenvalues -- 3.75211 3.77502 3.77616 3.78829 3.80109 Alpha virt. eigenvalues -- 3.82093 3.83176 3.84559 3.85832 3.86664 Alpha virt. eigenvalues -- 3.88907 3.89651 3.93225 3.94254 3.95322 Alpha virt. eigenvalues -- 3.96919 3.98026 4.00193 4.01006 4.01371 Alpha virt. eigenvalues -- 4.03622 4.04136 4.05411 4.05619 4.07101 Alpha virt. eigenvalues -- 4.08286 4.08744 4.11220 4.11652 4.13121 Alpha virt. eigenvalues -- 4.14215 4.15611 4.16320 4.18111 4.18574 Alpha virt. eigenvalues -- 4.21149 4.22157 4.22418 4.23579 4.25648 Alpha virt. eigenvalues -- 4.26918 4.29982 4.31763 4.32468 4.34762 Alpha virt. eigenvalues -- 4.37038 4.38971 4.40098 4.41049 4.43085 Alpha virt. eigenvalues -- 4.44056 4.47197 4.47533 4.48702 4.49614 Alpha virt. eigenvalues -- 4.52433 4.53670 4.55515 4.55988 4.59539 Alpha virt. eigenvalues -- 4.60413 4.62138 4.62783 4.63628 4.65542 Alpha virt. eigenvalues -- 4.67015 4.68899 4.69111 4.70335 4.71534 Alpha virt. eigenvalues -- 4.73108 4.74237 4.76233 4.77474 4.80508 Alpha virt. eigenvalues -- 4.82717 4.84892 4.86837 4.88717 4.90141 Alpha virt. eigenvalues -- 4.91747 4.95132 4.95448 4.96869 4.99166 Alpha virt. eigenvalues -- 5.01019 5.01779 5.03390 5.04825 5.05691 Alpha virt. eigenvalues -- 5.06182 5.06763 5.08875 5.09497 5.11615 Alpha virt. eigenvalues -- 5.13479 5.15098 5.16798 5.18550 5.20556 Alpha virt. eigenvalues -- 5.22691 5.23320 5.23945 5.26989 5.27859 Alpha virt. eigenvalues -- 5.29777 5.30905 5.34617 5.35807 5.38539 Alpha virt. eigenvalues -- 5.41684 5.42214 5.43811 5.44474 5.49452 Alpha virt. eigenvalues -- 5.53152 5.55519 5.56008 5.56865 5.62189 Alpha virt. eigenvalues -- 5.64585 5.67252 5.68295 5.73782 5.75644 Alpha virt. eigenvalues -- 5.76604 5.77569 5.84036 5.87875 5.88417 Alpha virt. eigenvalues -- 5.93925 5.95478 5.98263 5.99578 6.00131 Alpha virt. eigenvalues -- 6.01282 6.02643 6.06977 6.08330 6.17650 Alpha virt. eigenvalues -- 6.21279 6.23280 6.26480 6.29390 6.31618 Alpha virt. eigenvalues -- 6.38010 6.39382 6.42671 6.43932 6.48847 Alpha virt. eigenvalues -- 6.52914 6.53528 6.54471 6.57836 6.58574 Alpha virt. eigenvalues -- 6.61110 6.63026 6.64745 6.65406 6.68389 Alpha virt. eigenvalues -- 6.72044 6.73194 6.75367 6.78632 6.87005 Alpha virt. eigenvalues -- 6.88900 6.93130 6.94340 6.97037 6.99617 Alpha virt. eigenvalues -- 7.04295 7.05953 7.06597 7.08344 7.12371 Alpha virt. eigenvalues -- 7.13644 7.14675 7.15735 7.17964 7.20713 Alpha virt. eigenvalues -- 7.32419 7.33637 7.39400 7.40221 7.46401 Alpha virt. eigenvalues -- 7.50239 7.53842 7.62125 7.80455 7.83701 Alpha virt. eigenvalues -- 7.93460 7.98960 8.08551 8.41194 8.44460 Alpha virt. eigenvalues -- 8.62055 14.07290 14.86177 15.25705 15.30201 Alpha virt. eigenvalues -- 17.30065 17.66936 17.84431 18.33622 19.02882 Beta occ. eigenvalues -- -19.34614 -19.34578 -19.31848 -19.31821 -10.36398 Beta occ. eigenvalues -- -10.36212 -10.30769 -10.30142 -10.28999 -1.27773 Beta occ. eigenvalues -- -1.25026 -1.02282 -0.96343 -0.90226 -0.85647 Beta occ. eigenvalues -- -0.79768 -0.74650 -0.68400 -0.65240 -0.62699 Beta occ. eigenvalues -- -0.59702 -0.58221 -0.54696 -0.53764 -0.52140 Beta occ. eigenvalues -- -0.52089 -0.50485 -0.48923 -0.48291 -0.46581 Beta occ. eigenvalues -- -0.45127 -0.44419 -0.44063 -0.37719 -0.37134 Beta occ. eigenvalues -- -0.33371 Beta virt. eigenvalues -- -0.09946 0.02568 0.03418 0.03570 0.04455 Beta virt. eigenvalues -- 0.05444 0.05600 0.05961 0.06271 0.06378 Beta virt. eigenvalues -- 0.07854 0.08609 0.10041 0.10435 0.11029 Beta virt. eigenvalues -- 0.11284 0.11381 0.12120 0.12507 0.12923 Beta virt. eigenvalues -- 0.13239 0.13413 0.14031 0.14299 0.14770 Beta virt. eigenvalues -- 0.15340 0.15678 0.15889 0.16279 0.16790 Beta virt. eigenvalues -- 0.17869 0.18458 0.18899 0.18970 0.19755 Beta virt. eigenvalues -- 0.20369 0.21029 0.21594 0.21877 0.22546 Beta virt. eigenvalues -- 0.23063 0.23374 0.23955 0.24628 0.25213 Beta virt. eigenvalues -- 0.25401 0.25539 0.26927 0.27107 0.28136 Beta virt. eigenvalues -- 0.28356 0.28827 0.29213 0.29757 0.29961 Beta virt. eigenvalues -- 0.30547 0.31135 0.31870 0.32314 0.32484 Beta virt. eigenvalues -- 0.33058 0.33798 0.34398 0.34967 0.35234 Beta virt. eigenvalues -- 0.35377 0.36443 0.36801 0.37153 0.37619 Beta virt. eigenvalues -- 0.38454 0.38739 0.39176 0.39699 0.40033 Beta virt. eigenvalues -- 0.40272 0.40550 0.40733 0.41081 0.42039 Beta virt. eigenvalues -- 0.42236 0.42598 0.43786 0.44358 0.44839 Beta virt. eigenvalues -- 0.45250 0.45999 0.46476 0.47267 0.47743 Beta virt. eigenvalues -- 0.48514 0.49299 0.49351 0.49894 0.50258 Beta virt. eigenvalues -- 0.50566 0.51074 0.51900 0.52094 0.52519 Beta virt. eigenvalues -- 0.52672 0.53550 0.54271 0.55015 0.55696 Beta virt. eigenvalues -- 0.56035 0.56844 0.57666 0.58087 0.58601 Beta virt. eigenvalues -- 0.59206 0.59646 0.60114 0.60242 0.61151 Beta virt. eigenvalues -- 0.62185 0.62262 0.63118 0.63227 0.63721 Beta virt. eigenvalues -- 0.64586 0.64895 0.66400 0.67434 0.68088 Beta virt. eigenvalues -- 0.69239 0.69796 0.70195 0.70871 0.72301 Beta virt. eigenvalues -- 0.73494 0.74586 0.75122 0.75630 0.76358 Beta virt. eigenvalues -- 0.76729 0.78382 0.78704 0.79108 0.79460 Beta virt. eigenvalues -- 0.80877 0.81039 0.81712 0.82222 0.82905 Beta virt. eigenvalues -- 0.83130 0.83832 0.84126 0.85630 0.86132 Beta virt. eigenvalues -- 0.86412 0.86802 0.87590 0.87737 0.88796 Beta virt. eigenvalues -- 0.89628 0.90357 0.91029 0.91098 0.91906 Beta virt. eigenvalues -- 0.92097 0.93429 0.94188 0.94527 0.94849 Beta virt. eigenvalues -- 0.95787 0.96542 0.97322 0.97708 0.98204 Beta virt. eigenvalues -- 0.99234 0.99517 0.99641 1.00565 1.01784 Beta virt. eigenvalues -- 1.02270 1.03672 1.03770 1.04226 1.05200 Beta virt. eigenvalues -- 1.05376 1.05797 1.06858 1.07188 1.08831 Beta virt. eigenvalues -- 1.09059 1.10515 1.11348 1.11581 1.12199 Beta virt. eigenvalues -- 1.13100 1.13642 1.14415 1.15197 1.16214 Beta virt. eigenvalues -- 1.16516 1.16691 1.18406 1.18772 1.19602 Beta virt. eigenvalues -- 1.20067 1.20778 1.21233 1.22044 1.22868 Beta virt. eigenvalues -- 1.23935 1.24760 1.25766 1.26458 1.26792 Beta virt. eigenvalues -- 1.27644 1.28713 1.29967 1.31149 1.31423 Beta virt. eigenvalues -- 1.32245 1.33015 1.33595 1.34344 1.35443 Beta virt. eigenvalues -- 1.36803 1.37191 1.37666 1.39403 1.40610 Beta virt. eigenvalues -- 1.40959 1.41399 1.41976 1.43114 1.43221 Beta virt. eigenvalues -- 1.43338 1.44513 1.45355 1.46084 1.46736 Beta virt. eigenvalues -- 1.48443 1.49341 1.50190 1.50436 1.50542 Beta virt. eigenvalues -- 1.51606 1.52946 1.53490 1.54068 1.54451 Beta virt. eigenvalues -- 1.55099 1.55903 1.56869 1.58512 1.58877 Beta virt. eigenvalues -- 1.59748 1.60382 1.61069 1.61562 1.62001 Beta virt. eigenvalues -- 1.62330 1.63212 1.63526 1.64061 1.66028 Beta virt. eigenvalues -- 1.66433 1.66919 1.67395 1.68671 1.69455 Beta virt. eigenvalues -- 1.70785 1.71092 1.71641 1.72271 1.72947 Beta virt. eigenvalues -- 1.74584 1.75764 1.76414 1.77034 1.77703 Beta virt. eigenvalues -- 1.78451 1.78919 1.80463 1.81443 1.82161 Beta virt. eigenvalues -- 1.82696 1.83065 1.83795 1.84671 1.85111 Beta virt. eigenvalues -- 1.85822 1.87503 1.87949 1.88677 1.89483 Beta virt. eigenvalues -- 1.90353 1.91700 1.92609 1.93129 1.94309 Beta virt. eigenvalues -- 1.96371 1.97431 1.98318 1.99526 2.00390 Beta virt. eigenvalues -- 2.00532 2.01457 2.03446 2.05386 2.06387 Beta virt. eigenvalues -- 2.07386 2.07504 2.09534 2.10193 2.11662 Beta virt. eigenvalues -- 2.12619 2.14474 2.15155 2.15532 2.16373 Beta virt. eigenvalues -- 2.17478 2.17793 2.18744 2.19958 2.20490 Beta virt. eigenvalues -- 2.22798 2.23667 2.24384 2.26835 2.27088 Beta virt. eigenvalues -- 2.28790 2.29390 2.30260 2.31407 2.31653 Beta virt. eigenvalues -- 2.32885 2.34599 2.34787 2.36243 2.38885 Beta virt. eigenvalues -- 2.39751 2.40778 2.41238 2.42158 2.44475 Beta virt. eigenvalues -- 2.46642 2.47326 2.48593 2.50631 2.51658 Beta virt. eigenvalues -- 2.53920 2.55621 2.58676 2.59123 2.60306 Beta virt. eigenvalues -- 2.61021 2.62173 2.62336 2.64978 2.67449 Beta virt. eigenvalues -- 2.69541 2.72464 2.74086 2.75088 2.76387 Beta virt. eigenvalues -- 2.78859 2.80521 2.82397 2.83804 2.87824 Beta virt. eigenvalues -- 2.90272 2.90641 2.91796 2.93077 2.93730 Beta virt. eigenvalues -- 2.95854 2.98486 2.99455 3.01175 3.03084 Beta virt. eigenvalues -- 3.05969 3.08995 3.11577 3.12640 3.13845 Beta virt. eigenvalues -- 3.15932 3.16132 3.18869 3.19338 3.22082 Beta virt. eigenvalues -- 3.22864 3.23379 3.26244 3.27584 3.29108 Beta virt. eigenvalues -- 3.31084 3.31946 3.32453 3.34299 3.36292 Beta virt. eigenvalues -- 3.37146 3.37776 3.39889 3.41448 3.43560 Beta virt. eigenvalues -- 3.43648 3.45344 3.45827 3.47632 3.48217 Beta virt. eigenvalues -- 3.49806 3.51657 3.51861 3.52647 3.52858 Beta virt. eigenvalues -- 3.54709 3.56652 3.57984 3.59579 3.59835 Beta virt. eigenvalues -- 3.61466 3.62914 3.63866 3.66378 3.68710 Beta virt. eigenvalues -- 3.69032 3.69842 3.70591 3.71888 3.73051 Beta virt. eigenvalues -- 3.74981 3.75268 3.77541 3.77655 3.78870 Beta virt. eigenvalues -- 3.80137 3.82126 3.83233 3.84629 3.85874 Beta virt. eigenvalues -- 3.86714 3.88941 3.89713 3.93276 3.94306 Beta virt. eigenvalues -- 3.95405 3.96952 3.98066 4.00225 4.01044 Beta virt. eigenvalues -- 4.01410 4.03672 4.04085 4.05483 4.05685 Beta virt. eigenvalues -- 4.07182 4.08290 4.08789 4.11306 4.11667 Beta virt. eigenvalues -- 4.13157 4.14304 4.15591 4.16361 4.18167 Beta virt. eigenvalues -- 4.18661 4.21174 4.22267 4.22485 4.23641 Beta virt. eigenvalues -- 4.25691 4.26976 4.30055 4.31828 4.32497 Beta virt. eigenvalues -- 4.34799 4.37067 4.39711 4.40143 4.41108 Beta virt. eigenvalues -- 4.43675 4.44236 4.47212 4.48033 4.48760 Beta virt. eigenvalues -- 4.49923 4.52567 4.53799 4.55538 4.56002 Beta virt. eigenvalues -- 4.59696 4.60561 4.62217 4.63059 4.63705 Beta virt. eigenvalues -- 4.65950 4.67152 4.69157 4.69251 4.70440 Beta virt. eigenvalues -- 4.71731 4.73420 4.74434 4.76381 4.77641 Beta virt. eigenvalues -- 4.80635 4.82901 4.85028 4.86936 4.88898 Beta virt. eigenvalues -- 4.90324 4.91932 4.95208 4.95576 4.97013 Beta virt. eigenvalues -- 4.99323 5.01097 5.01842 5.03428 5.04984 Beta virt. eigenvalues -- 5.05784 5.06289 5.06989 5.08992 5.09776 Beta virt. eigenvalues -- 5.11789 5.13578 5.15193 5.16870 5.18655 Beta virt. eigenvalues -- 5.20643 5.22773 5.23426 5.24030 5.27041 Beta virt. eigenvalues -- 5.27937 5.29818 5.30962 5.34669 5.35967 Beta virt. eigenvalues -- 5.38580 5.41776 5.42245 5.43855 5.44520 Beta virt. eigenvalues -- 5.49478 5.53194 5.55573 5.56100 5.56960 Beta virt. eigenvalues -- 5.62297 5.64675 5.67497 5.68627 5.74542 Beta virt. eigenvalues -- 5.75932 5.76897 5.78829 5.84178 5.87984 Beta virt. eigenvalues -- 5.88795 5.94246 5.95621 5.98659 5.99765 Beta virt. eigenvalues -- 6.00201 6.01394 6.02863 6.07169 6.08739 Beta virt. eigenvalues -- 6.18427 6.22445 6.24096 6.27369 6.29953 Beta virt. eigenvalues -- 6.32222 6.38700 6.40498 6.44098 6.44552 Beta virt. eigenvalues -- 6.50381 6.53047 6.54162 6.55288 6.58153 Beta virt. eigenvalues -- 6.59585 6.61416 6.64096 6.65102 6.66295 Beta virt. eigenvalues -- 6.69379 6.72712 6.73612 6.76249 6.79922 Beta virt. eigenvalues -- 6.89027 6.90383 6.95461 6.95894 6.98093 Beta virt. eigenvalues -- 7.01189 7.06586 7.07480 7.08714 7.09823 Beta virt. eigenvalues -- 7.13411 7.14992 7.15677 7.16643 7.19141 Beta virt. eigenvalues -- 7.22546 7.34486 7.35304 7.41020 7.41543 Beta virt. eigenvalues -- 7.47962 7.51904 7.55935 7.64148 7.81163 Beta virt. eigenvalues -- 7.84383 7.94765 8.00227 8.10739 8.41849 Beta virt. eigenvalues -- 8.45023 8.64113 14.08678 14.87375 15.26346 Beta virt. eigenvalues -- 15.30874 17.30077 17.66942 17.84439 18.33627 Beta virt. eigenvalues -- 19.02883 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.182494 0.373633 0.311749 0.534885 -0.410061 -0.154498 2 H 0.373633 0.414140 -0.024635 0.006509 0.006667 -0.000049 3 H 0.311749 -0.024635 0.403956 -0.039880 0.008461 0.013689 4 H 0.534885 0.006509 -0.039880 0.485765 -0.118369 -0.064739 5 C -0.410061 0.006667 0.008461 -0.118369 6.398197 0.421102 6 H -0.154498 -0.000049 0.013689 -0.064739 0.421102 0.724183 7 C 0.114367 -0.035189 -0.003256 0.031624 -0.434892 -0.179263 8 H -0.039876 -0.035964 0.014923 -0.007064 -0.132430 0.001456 9 C 0.022264 0.016773 -0.025059 0.011391 0.062752 -0.034307 10 H 0.008509 0.001855 -0.001273 0.000922 0.023858 -0.002178 11 H -0.010833 -0.000738 -0.004240 -0.000816 -0.009043 0.016470 12 C 0.012626 -0.001852 0.008742 -0.003465 -0.121484 -0.002818 13 H 0.004076 0.000445 0.005609 -0.002971 -0.009809 -0.012653 14 H -0.003129 -0.000447 -0.001507 -0.000097 0.013798 0.000419 15 H 0.004392 0.000175 0.002017 -0.000268 -0.015713 -0.002066 16 O 0.034777 0.008252 -0.009073 0.037375 -0.177213 -0.088762 17 O -0.018448 -0.005275 0.002377 -0.006337 -0.175120 0.012113 18 H 0.009941 -0.000449 -0.000065 0.000679 0.001479 0.001921 19 O -0.002246 0.004955 0.004069 -0.004037 0.038487 0.061096 20 O -0.008602 -0.002594 0.000461 -0.001093 0.070984 0.002127 7 8 9 10 11 12 1 C 0.114367 -0.039876 0.022264 0.008509 -0.010833 0.012626 2 H -0.035189 -0.035964 0.016773 0.001855 -0.000738 -0.001852 3 H -0.003256 0.014923 -0.025059 -0.001273 -0.004240 0.008742 4 H 0.031624 -0.007064 0.011391 0.000922 -0.000816 -0.003465 5 C -0.434892 -0.132430 0.062752 0.023858 -0.009043 -0.121484 6 H -0.179263 0.001456 -0.034307 -0.002178 0.016470 -0.002818 7 C 6.256436 0.372887 -0.213615 -0.144307 -0.015110 0.036435 8 H 0.372887 0.826714 -0.264707 -0.070891 0.001558 0.026542 9 C -0.213615 -0.264707 5.850085 0.504120 0.430972 -0.012625 10 H -0.144307 -0.070891 0.504120 0.602122 -0.023624 -0.128722 11 H -0.015110 0.001558 0.430972 -0.023624 0.465050 -0.014554 12 C 0.036435 0.026542 -0.012625 -0.128722 -0.014554 5.950138 13 H -0.016865 0.004594 0.021395 0.003411 -0.009161 0.304934 14 H 0.012393 0.001298 -0.062938 -0.013497 -0.014989 0.458482 15 H -0.022261 0.007470 0.017122 -0.012887 0.004275 0.404129 16 O 0.051693 0.041443 -0.014299 -0.002106 0.003395 0.004300 17 O 0.095348 -0.000302 -0.009583 -0.000596 0.000007 0.001766 18 H -0.000296 -0.015201 0.016981 0.001431 0.000523 -0.001210 19 O -0.177451 -0.097146 0.071789 0.024056 -0.008836 0.005050 20 O -0.170446 0.039027 -0.023423 -0.011227 0.002213 -0.001563 13 14 15 16 17 18 1 C 0.004076 -0.003129 0.004392 0.034777 -0.018448 0.009941 2 H 0.000445 -0.000447 0.000175 0.008252 -0.005275 -0.000449 3 H 0.005609 -0.001507 0.002017 -0.009073 0.002377 -0.000065 4 H -0.002971 -0.000097 -0.000268 0.037375 -0.006337 0.000679 5 C -0.009809 0.013798 -0.015713 -0.177213 -0.175120 0.001479 6 H -0.012653 0.000419 -0.002066 -0.088762 0.012113 0.001921 7 C -0.016865 0.012393 -0.022261 0.051693 0.095348 -0.000296 8 H 0.004594 0.001298 0.007470 0.041443 -0.000302 -0.015201 9 C 0.021395 -0.062938 0.017122 -0.014299 -0.009583 0.016981 10 H 0.003411 -0.013497 -0.012887 -0.002106 -0.000596 0.001431 11 H -0.009161 -0.014989 0.004275 0.003395 0.000007 0.000523 12 C 0.304934 0.458482 0.404129 0.004300 0.001766 -0.001210 13 H 0.411602 -0.013580 0.008090 0.001392 0.000030 -0.000255 14 H -0.013580 0.441826 -0.015565 -0.000840 0.000037 -0.000108 15 H 0.008090 -0.015565 0.354949 0.002561 -0.001549 -0.000550 16 O 0.001392 -0.000840 0.002561 8.731146 -0.254583 0.009866 17 O 0.000030 0.000037 -0.001549 -0.254583 8.935258 0.050949 18 H -0.000255 -0.000108 -0.000550 0.009866 0.050949 0.529788 19 O -0.004185 -0.002021 -0.000634 0.007417 0.012328 0.007478 20 O -0.000274 -0.000846 -0.000429 0.013280 -0.218265 0.053201 19 20 1 C -0.002246 -0.008602 2 H 0.004955 -0.002594 3 H 0.004069 0.000461 4 H -0.004037 -0.001093 5 C 0.038487 0.070984 6 H 0.061096 0.002127 7 C -0.177451 -0.170446 8 H -0.097146 0.039027 9 C 0.071789 -0.023423 10 H 0.024056 -0.011227 11 H -0.008836 0.002213 12 C 0.005050 -0.001563 13 H -0.004185 -0.000274 14 H -0.002021 -0.000846 15 H -0.000634 -0.000429 16 O 0.007417 0.013280 17 O 0.012328 -0.218265 18 H 0.007478 0.053201 19 O 8.718830 -0.287728 20 O -0.287728 8.991686 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.008513 -0.003237 0.004085 -0.002752 0.025932 -0.002534 2 H -0.003237 0.000311 0.000050 -0.001146 -0.006308 0.003390 3 H 0.004085 0.000050 -0.000284 0.000518 0.006041 -0.004012 4 H -0.002752 -0.001146 0.000518 0.000461 -0.000083 0.001882 5 C 0.025932 -0.006308 0.006041 -0.000083 0.035205 -0.046802 6 H -0.002534 0.003390 -0.004012 0.001882 -0.046802 0.027978 7 C -0.009833 0.006848 -0.006171 0.000941 -0.012206 0.016986 8 H 0.000810 -0.001008 0.000868 -0.000026 0.016445 -0.004595 9 C -0.003982 -0.000122 0.001534 0.000036 -0.011206 0.000008 10 H 0.000326 -0.000290 0.000718 -0.000036 0.004199 -0.001360 11 H 0.000764 0.000900 -0.002265 0.000432 -0.010996 0.002967 12 C -0.002493 0.000152 -0.000609 -0.000067 0.002279 0.003981 13 H 0.000477 -0.000241 0.000738 -0.000145 0.003684 -0.002704 14 H 0.000141 -0.000029 0.000011 0.000021 0.002060 -0.000466 15 H -0.000171 -0.000020 0.000010 -0.000005 0.001043 0.000015 16 O -0.003683 0.000607 -0.001273 -0.000445 -0.015950 0.012254 17 O 0.004554 0.000684 -0.000233 0.000941 -0.001464 -0.002999 18 H -0.002948 -0.000155 -0.000019 -0.000234 0.002787 -0.000236 19 O 0.000685 -0.000328 0.000131 0.000083 -0.009936 0.008656 20 O 0.002690 -0.000284 0.000366 0.000195 0.014025 -0.010901 7 8 9 10 11 12 1 C -0.009833 0.000810 -0.003982 0.000326 0.000764 -0.002493 2 H 0.006848 -0.001008 -0.000122 -0.000290 0.000900 0.000152 3 H -0.006171 0.000868 0.001534 0.000718 -0.002265 -0.000609 4 H 0.000941 -0.000026 0.000036 -0.000036 0.000432 -0.000067 5 C -0.012206 0.016445 -0.011206 0.004199 -0.010996 0.002279 6 H 0.016986 -0.004595 0.000008 -0.001360 0.002967 0.003981 7 C 0.012050 -0.019332 0.023566 -0.009173 0.010082 0.000860 8 H -0.019332 0.003924 0.003124 0.002817 -0.002162 -0.000447 9 C 0.023566 0.003124 -0.008813 -0.003581 0.001381 -0.003733 10 H -0.009173 0.002817 -0.003581 0.006109 -0.005197 -0.000030 11 H 0.010082 -0.002162 0.001381 -0.005197 0.004105 0.005072 12 C 0.000860 -0.000447 -0.003733 -0.000030 0.005072 -0.005167 13 H -0.000680 0.000531 -0.000271 0.000762 -0.001258 -0.001456 14 H -0.003383 -0.000006 0.000609 0.001169 -0.000519 -0.000453 15 H -0.000630 -0.000158 -0.001207 0.000437 -0.000191 -0.000291 16 O -0.010160 0.006452 0.000685 0.000133 -0.000018 0.000009 17 O 0.011997 -0.007391 0.004214 -0.000105 0.000695 0.000404 18 H 0.002047 0.001624 -0.004741 -0.000441 -0.000109 -0.000031 19 O -0.019303 0.005699 -0.003716 0.004948 -0.002866 0.001213 20 O -0.002122 -0.001578 0.006759 0.000549 -0.000161 -0.000218 13 14 15 16 17 18 1 C 0.000477 0.000141 -0.000171 -0.003683 0.004554 -0.002948 2 H -0.000241 -0.000029 -0.000020 0.000607 0.000684 -0.000155 3 H 0.000738 0.000011 0.000010 -0.001273 -0.000233 -0.000019 4 H -0.000145 0.000021 -0.000005 -0.000445 0.000941 -0.000234 5 C 0.003684 0.002060 0.001043 -0.015950 -0.001464 0.002787 6 H -0.002704 -0.000466 0.000015 0.012254 -0.002999 -0.000236 7 C -0.000680 -0.003383 -0.000630 -0.010160 0.011997 0.002047 8 H 0.000531 -0.000006 -0.000158 0.006452 -0.007391 0.001624 9 C -0.000271 0.000609 -0.001207 0.000685 0.004214 -0.004741 10 H 0.000762 0.001169 0.000437 0.000133 -0.000105 -0.000441 11 H -0.001258 -0.000519 -0.000191 -0.000018 0.000695 -0.000109 12 C -0.001456 -0.000453 -0.000291 0.000009 0.000404 -0.000031 13 H 0.000797 0.000428 -0.000211 -0.000428 0.000058 -0.000092 14 H 0.000428 -0.000394 0.000365 -0.000012 -0.000088 0.000040 15 H -0.000211 0.000365 0.001275 -0.000128 0.000189 0.000038 16 O -0.000428 -0.000012 -0.000128 0.210253 -0.060409 -0.007827 17 O 0.000058 -0.000088 0.000189 -0.060409 0.474301 0.040837 18 H -0.000092 0.000040 0.000038 -0.007827 0.040837 -0.141353 19 O 0.000093 0.000302 0.000349 0.001363 0.013230 -0.008374 20 O 0.000343 -0.000016 0.000064 0.012450 -0.084686 0.039422 19 20 1 C 0.000685 0.002690 2 H -0.000328 -0.000284 3 H 0.000131 0.000366 4 H 0.000083 0.000195 5 C -0.009936 0.014025 6 H 0.008656 -0.010901 7 C -0.019303 -0.002122 8 H 0.005699 -0.001578 9 C -0.003716 0.006759 10 H 0.004948 0.000549 11 H -0.002866 -0.000161 12 C 0.001213 -0.000218 13 H 0.000093 0.000343 14 H 0.000302 -0.000016 15 H 0.000349 0.000064 16 O 0.001363 0.012450 17 O 0.013230 -0.084686 18 H -0.008374 0.039422 19 O 0.212411 -0.060821 20 O -0.060821 0.479060 Mulliken charges and spin densities: 1 2 1 C -0.966020 0.000318 2 H 0.273790 -0.000227 3 H 0.332934 0.000204 4 H 0.139986 0.000571 5 C 0.558350 -0.001249 6 H 0.286758 0.001507 7 C 0.441768 -0.007615 8 H 0.325668 0.005593 9 C -0.365088 0.000544 10 H 0.241026 0.001955 11 H 0.187483 0.000657 12 C -0.924851 -0.001028 13 H 0.304174 0.000427 14 H 0.201312 -0.000221 15 H 0.266744 0.000773 16 O -0.400020 0.143873 17 O -0.420155 0.394729 18 H 0.333898 -0.079764 19 O -0.371270 0.143817 20 O -0.446487 0.395134 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.219309 0.000865 5 C 0.845109 0.000258 7 C 0.767435 -0.002022 9 C 0.063421 0.003156 12 C -0.152621 -0.000048 16 O -0.400020 0.143873 17 O -0.420155 0.394729 19 O -0.371270 0.143817 20 O -0.112589 0.315371 Electronic spatial extent (au): = 1265.8084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6392 Y= 2.0183 Z= -0.5772 Tot= 4.2012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.5469 YY= -56.5823 ZZ= -54.0502 XY= -0.4182 XZ= 0.1182 YZ= -0.0978 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4871 YY= -0.5225 ZZ= 2.0096 XY= -0.4182 XZ= 0.1182 YZ= -0.0978 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5350 YYY= 6.2339 ZZZ= -1.5010 XYY= 1.1770 XXY= -8.0523 XXZ= -1.7531 XZZ= 3.9624 YZZ= -1.7357 YYZ= 1.6897 XYZ= -1.2168 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.4772 YYYY= -565.1357 ZZZZ= -180.2084 XXXY= -10.8883 XXXZ= 0.2057 YYYX= 7.0120 YYYZ= 3.8187 ZZZX= 5.1008 ZZZY= 1.5316 XXYY= -237.1385 XXZZ= -178.3220 YYZZ= -120.7143 XXYZ= -0.7751 YYXZ= 6.1757 ZZXY= 0.1136 N-N= 5.199751418829D+02 E-N=-2.206373701428D+03 KE= 4.949857698002D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00162 -1.81726 -0.64844 -0.60617 2 H(1) -0.00003 -0.13521 -0.04825 -0.04510 3 H(1) 0.00000 0.01841 0.00657 0.00614 4 H(1) 0.00038 1.67647 0.59820 0.55921 5 C(13) 0.00292 3.28052 1.17057 1.09426 6 H(1) 0.00182 8.14758 2.90726 2.71774 7 C(13) 0.00307 3.45617 1.23325 1.15285 8 H(1) 0.00186 8.31189 2.96589 2.77255 9 C(13) -0.00166 -1.86434 -0.66524 -0.62188 10 H(1) 0.00052 2.31325 0.82542 0.77162 11 H(1) 0.00017 0.74333 0.26524 0.24795 12 C(13) -0.00021 -0.23213 -0.08283 -0.07743 13 H(1) 0.00005 0.24563 0.08765 0.08193 14 H(1) -0.00004 -0.17179 -0.06130 -0.05730 15 H(1) 0.00002 0.10728 0.03828 0.03579 16 O(17) 0.02168 -13.14202 -4.68940 -4.38370 17 O(17) -0.01471 8.91934 3.18264 2.97517 18 H(1) -0.02919 -130.46926 -46.55468 -43.51986 19 O(17) 0.02173 -13.17149 -4.69992 -4.39354 20 O(17) -0.01486 9.01080 3.21528 3.00568 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002201 0.001463 -0.003664 2 Atom -0.000033 0.001016 -0.000983 3 Atom 0.001357 0.000447 -0.001804 4 Atom -0.000498 0.003488 -0.002990 5 Atom 0.005153 0.004292 -0.009444 6 Atom 0.005510 -0.002295 -0.003215 7 Atom 0.005025 0.001289 -0.006314 8 Atom -0.001486 -0.000341 0.001827 9 Atom 0.002648 0.000934 -0.003582 10 Atom 0.005035 -0.002682 -0.002354 11 Atom 0.002180 -0.000851 -0.001329 12 Atom 0.003107 -0.001280 -0.001827 13 Atom 0.002095 -0.000860 -0.001234 14 Atom 0.001922 -0.000948 -0.000974 15 Atom 0.003243 -0.002356 -0.000887 16 Atom -0.365349 0.176716 0.188633 17 Atom -0.808837 0.376072 0.432765 18 Atom -0.048131 0.102246 -0.054115 19 Atom -0.247457 -0.083429 0.330886 20 Atom -0.616878 0.038580 0.578299 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002336 0.001542 0.000198 2 Atom -0.002545 0.002240 -0.002123 3 Atom -0.002387 0.000267 -0.000050 4 Atom -0.003776 0.000459 -0.000171 5 Atom -0.003931 -0.001215 0.001647 6 Atom -0.003476 -0.005608 0.003490 7 Atom -0.001414 0.006680 -0.002490 8 Atom -0.002845 0.006698 -0.004721 9 Atom -0.001620 0.001724 0.000309 10 Atom -0.000460 0.002509 0.000175 11 Atom -0.001658 0.001479 -0.000542 12 Atom -0.000974 -0.001336 0.000524 13 Atom -0.001235 -0.001267 0.000660 14 Atom -0.000329 -0.000555 0.000129 15 Atom 0.000072 -0.002963 0.000302 16 Atom 0.054614 0.036164 0.610283 17 Atom 0.323036 0.323407 1.288802 18 Atom 0.100062 0.056268 0.107025 19 Atom 0.215437 0.372128 0.448805 20 Atom 0.506643 0.629959 1.162421 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0042 -0.558 -0.199 -0.186 -0.2852 -0.1519 0.9464 1 C(13) Bbb -0.0002 -0.024 -0.009 -0.008 0.5658 0.7703 0.2941 Bcc 0.0043 0.582 0.208 0.194 0.7736 -0.6194 0.1337 Baa -0.0028 -1.494 -0.533 -0.498 -0.6103 0.0334 0.7915 2 H(1) Bbb -0.0019 -1.033 -0.369 -0.345 0.5423 0.7459 0.3867 Bcc 0.0047 2.527 0.902 0.843 -0.5774 0.6653 -0.4733 Baa -0.0019 -0.995 -0.355 -0.332 -0.2636 -0.2518 0.9312 3 H(1) Bbb -0.0015 -0.788 -0.281 -0.263 0.5805 0.7296 0.3616 Bcc 0.0033 1.783 0.636 0.595 0.7705 -0.6358 0.0461 Baa -0.0032 -1.716 -0.612 -0.572 -0.5039 -0.2628 0.8228 4 H(1) Bbb -0.0026 -1.369 -0.488 -0.457 0.6918 0.4476 0.5666 Bcc 0.0058 3.085 1.101 1.029 -0.5172 0.8548 -0.0437 Baa -0.0097 -1.299 -0.463 -0.433 0.0544 -0.1018 0.9933 5 C(13) Bbb 0.0008 0.105 0.038 0.035 0.6743 0.7375 0.0387 Bcc 0.0089 1.194 0.426 0.398 0.7365 -0.6677 -0.1087 Baa -0.0068 -3.629 -1.295 -1.210 0.2573 -0.4598 0.8499 6 H(1) Bbb -0.0032 -1.725 -0.616 -0.575 0.5069 0.8130 0.2864 Bcc 0.0100 5.354 1.910 1.786 0.8227 -0.3572 -0.4423 Baa -0.0097 -1.297 -0.463 -0.433 -0.3966 0.1544 0.9049 7 C(13) Bbb 0.0008 0.110 0.039 0.037 0.3370 0.9414 -0.0130 Bcc 0.0088 1.188 0.424 0.396 0.8539 -0.2998 0.4254 Baa -0.0068 -3.645 -1.301 -1.216 0.7398 -0.1523 -0.6553 8 H(1) Bbb -0.0031 -1.678 -0.599 -0.560 0.4152 0.8698 0.2665 Bcc 0.0100 5.324 1.900 1.776 0.5294 -0.4693 0.7068 Baa -0.0041 -0.554 -0.198 -0.185 -0.2765 -0.1464 0.9498 9 C(13) Bbb 0.0003 0.035 0.013 0.012 0.4108 0.8755 0.2545 Bcc 0.0039 0.519 0.185 0.173 0.8688 -0.4606 0.1820 Baa -0.0033 -1.751 -0.625 -0.584 -0.2796 -0.4604 0.8426 10 H(1) Bbb -0.0025 -1.357 -0.484 -0.453 -0.0960 0.8866 0.4526 Bcc 0.0058 3.108 1.109 1.037 0.9553 -0.0457 0.2921 Baa -0.0019 -1.002 -0.358 -0.334 -0.3952 -0.1609 0.9044 11 H(1) Bbb -0.0016 -0.828 -0.295 -0.276 0.2906 0.9121 0.2892 Bcc 0.0034 1.830 0.653 0.610 0.8714 -0.3771 0.3137 Baa -0.0023 -0.303 -0.108 -0.101 0.1723 -0.3261 0.9295 12 C(13) Bbb -0.0014 -0.191 -0.068 -0.064 0.2784 0.9213 0.2716 Bcc 0.0037 0.494 0.176 0.165 0.9449 -0.2120 -0.2495 Baa -0.0018 -0.947 -0.338 -0.316 0.1514 -0.4355 0.8873 13 H(1) Bbb -0.0012 -0.662 -0.236 -0.221 0.4365 0.8349 0.3353 Bcc 0.0030 1.609 0.574 0.537 0.8869 -0.3366 -0.3165 Baa -0.0011 -0.593 -0.212 -0.198 0.1092 -0.4701 0.8758 14 H(1) Bbb -0.0010 -0.508 -0.181 -0.170 0.1865 0.8751 0.4465 Bcc 0.0021 1.102 0.393 0.367 0.9764 -0.1146 -0.1833 Baa -0.0027 -1.440 -0.514 -0.480 0.3414 -0.6608 0.6685 15 H(1) Bbb -0.0021 -1.116 -0.398 -0.372 0.3131 0.7505 0.5820 Bcc 0.0048 2.556 0.912 0.853 0.8863 -0.0106 -0.4631 Baa -0.4305 31.153 11.116 10.391 -0.2112 0.7023 -0.6799 16 O(17) Bbb -0.3660 26.484 9.450 8.834 0.9759 0.1123 -0.1872 Bcc 0.7965 -57.636 -20.566 -19.225 0.0551 0.7030 0.7090 Baa -0.8925 64.582 23.045 21.542 0.8447 -0.4718 0.2527 17 O(17) Bbb -0.8819 63.813 22.770 21.286 -0.5061 -0.5504 0.6641 Bcc 1.7744 -128.395 -45.815 -42.828 0.1742 0.6888 0.7037 Baa -0.1103 -58.853 -21.000 -19.631 -0.3486 -0.2854 0.8927 18 H(1) Bbb -0.0977 -52.117 -18.597 -17.384 0.8434 -0.5110 0.1660 Bcc 0.2080 110.970 39.597 37.016 0.4088 0.8108 0.4189 Baa -0.4297 31.095 11.095 10.372 0.8866 0.0450 -0.4603 19 O(17) Bbb -0.3654 26.437 9.433 8.818 -0.2622 0.8689 -0.4199 Bcc 0.7951 -57.532 -20.529 -19.191 0.3811 0.4930 0.7821 Baa -0.8928 64.600 23.051 21.548 0.8188 -0.5659 0.0965 20 O(17) Bbb -0.8822 63.837 22.779 21.294 -0.4764 -0.5762 0.6641 Bcc 1.7750 -128.437 -45.830 -42.842 0.3202 0.5897 0.7414 --------------------------------------------------------------------------------- 1\1\GINC-NODE377\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,-0.2969075317,2.2490486086,-0.3091252537\H,-0.177576686, 2.3408022609,-1.388922541\H,-1.3483474478,2.3837983028,-0.0629801146\H ,0.2729309119,3.0422503452,0.1706397168\C,0.1946693951,0.9034312864,0. 1802119978\H,0.0240492085,0.7814294339,1.2516773636\C,-0.4167049766,-0 .2641042196,-0.5842229331\H,-0.0717183962,-0.2265146646,-1.6212160144\ C,-1.9369203401,-0.3228478785,-0.5362485074\H,-2.2328385327,-1.2335704 285,-1.0584061417\H,-2.327067127,0.5092648028,-1.1237453899\C,-2.54157 45337,-0.3116382125,0.8643261627\H,-2.3568327192,0.63108502,1.38058247 86\H,-3.620676541,-0.4466947208,0.8085321063\H,-2.1332729952,-1.115265 6896,1.4754851147\O,1.6305734979,0.9357790383,-0.0066036852\O,2.232100 2117,-0.0197386832,0.7475910031\H,1.9412361968,-1.0155069005,0.1931429 84\O,0.0352445576,-1.5283235039,-0.0424132121\O,1.3108248477,-1.788652 1973,-0.4282691348\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8320376 \S2=0.758422\S2-1=0.\S2A=0.750037\RMSD=6.489e-09\RMSF=8.615e-07\Dipole =-1.4081215,0.8376276,-0.2181882\Quadrupole=-1.1230724,-0.3684046,1.49 1477,-0.2914587,0.0699014,-0.1090421\PG=C01 [X(C5H11O4)]\\@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 3 days 23 hours 22 minutes 40.5 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 17:12:09 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-avtz-16ooh-ts065.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-0.2969075317,2.2490486086,-0.3091252537 H,0,-0.177576686,2.3408022609,-1.388922541 H,0,-1.3483474478,2.3837983028,-0.0629801146 H,0,0.2729309119,3.0422503452,0.1706397168 C,0,0.1946693951,0.9034312864,0.1802119978 H,0,0.0240492085,0.7814294339,1.2516773636 C,0,-0.4167049766,-0.2641042196,-0.5842229331 H,0,-0.0717183962,-0.2265146646,-1.6212160144 C,0,-1.9369203401,-0.3228478785,-0.5362485074 H,0,-2.2328385327,-1.2335704285,-1.0584061417 H,0,-2.327067127,0.5092648028,-1.1237453899 C,0,-2.5415745337,-0.3116382125,0.8643261627 H,0,-2.3568327192,0.63108502,1.3805824786 H,0,-3.620676541,-0.4466947208,0.8085321063 H,0,-2.1332729952,-1.1152656896,1.4754851147 O,0,1.6305734979,0.9357790383,-0.0066036852 O,0,2.2321002117,-0.0197386832,0.7475910031 H,0,1.9412361968,-1.0155069005,0.193142984 O,0,0.0352445576,-1.5283235039,-0.0424132121 O,0,1.3108248477,-1.7886521973,-0.4282691348 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0882 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0881 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5139 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0918 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5236 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4484 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0935 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5221 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4478 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0907 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0908 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5256 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.089 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0891 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3578 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.1763 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.1753 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3579 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6237 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5428 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.0637 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.4201 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.5293 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.5952 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.4566 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 112.8715 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 105.0925 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.124 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 106.4994 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 110.5009 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.8362 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 114.4903 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 110.8622 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.2616 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 106.6439 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 105.4432 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 106.7448 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.1085 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 115.1196 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.3851 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.7621 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.3106 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.9504 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.1704 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.1731 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.4172 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.9813 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.9843 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 110.5998 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 102.9659 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 159.8435 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 110.7519 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 103.151 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -176.6389 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -52.0969 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 68.397 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -55.9986 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 68.5435 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -170.9627 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 63.4379 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -172.0201 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -51.5262 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 65.6083 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -58.2728 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -177.3994 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -169.1245 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 66.9944 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -52.1322 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -51.742 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -175.623 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 65.2504 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 161.5445 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 43.1842 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -76.4091 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) -176.1715 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 69.729 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -54.0964 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) 60.7122 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) -53.3873 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -177.2128 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) -54.0424 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -168.1419 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) 68.0326 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) -75.8476 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) 42.4829 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) 159.7137 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 65.6457 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -174.8918 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -55.2204 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -173.9192 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -54.4566 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 65.2148 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -57.009 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 62.4535 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) -177.875 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 71.9789 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) -33.8114 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) -34.1966 calculate D2E/DX2 analytically ! ! D46 D(7,19,20,18) 71.4474 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 -0.296908 2.249049 -0.309125 2 1 0 -0.177577 2.340802 -1.388923 3 1 0 -1.348347 2.383798 -0.062980 4 1 0 0.272931 3.042250 0.170640 5 6 0 0.194669 0.903431 0.180212 6 1 0 0.024049 0.781429 1.251677 7 6 0 -0.416705 -0.264104 -0.584223 8 1 0 -0.071718 -0.226515 -1.621216 9 6 0 -1.936920 -0.322848 -0.536249 10 1 0 -2.232839 -1.233570 -1.058406 11 1 0 -2.327067 0.509265 -1.123745 12 6 0 -2.541575 -0.311638 0.864326 13 1 0 -2.356833 0.631085 1.380582 14 1 0 -3.620677 -0.446695 0.808532 15 1 0 -2.133273 -1.115266 1.475485 16 8 0 1.630573 0.935779 -0.006604 17 8 0 2.232100 -0.019739 0.747591 18 1 0 1.941236 -1.015507 0.193143 19 8 0 0.035245 -1.528324 -0.042413 20 8 0 1.310825 -1.788652 -0.428269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090239 0.000000 3 H 1.088242 1.769372 0.000000 4 H 1.088145 1.768395 1.765412 0.000000 5 C 1.513864 2.160274 2.152099 2.140272 0.000000 6 H 2.166339 3.073282 2.485836 2.518312 1.091803 7 C 2.531001 2.736834 2.855003 3.460837 1.523574 8 H 2.810819 2.579977 3.297213 3.743575 2.143101 9 C 3.058738 3.304145 2.810042 4.087422 2.561396 10 H 4.054366 4.136361 3.854679 5.106082 3.463199 11 H 2.794996 2.836399 2.365796 3.853756 2.866152 12 C 3.601754 4.207262 3.090156 4.432969 3.071064 13 H 3.117084 3.916944 2.484536 3.767404 2.832883 14 H 4.423079 4.945087 3.732922 5.266861 4.095667 15 H 4.227964 4.896324 3.902106 4.977688 3.342482 16 O 2.351888 2.674753 3.312689 2.512336 1.448367 17 O 3.558079 3.992917 4.387895 3.680624 2.307658 18 H 3.989848 4.272834 4.737324 4.387385 2.594800 19 O 3.801316 4.102257 4.149632 4.581706 2.447123 20 O 4.347646 4.493394 4.961247 4.977302 2.977141 6 7 8 9 10 6 H 0.000000 7 C 2.158225 0.000000 8 H 3.046086 1.093519 0.000000 9 C 2.874284 1.522106 2.159957 0.000000 10 H 3.806606 2.112595 2.449767 1.090702 0.000000 11 H 3.353275 2.130415 2.423932 1.090770 1.746603 12 C 2.815540 2.572086 3.505047 1.525563 2.154571 13 H 2.389104 2.902743 3.868852 2.181870 3.072618 14 H 3.871523 3.498362 4.306653 2.158427 2.455754 15 H 2.881246 2.813091 3.824846 2.171072 2.538605 16 O 2.046464 2.442276 2.618339 3.819905 4.553934 17 O 2.402387 2.974830 3.310828 4.372740 4.966960 18 H 2.832857 2.593991 2.822480 4.006481 4.363121 19 O 2.647594 1.447780 2.049089 2.363573 2.502663 20 O 3.329164 2.309313 2.403086 3.564841 3.641804 11 12 13 14 15 11 H 0.000000 12 C 2.161556 0.000000 13 H 2.507466 1.090586 0.000000 14 H 2.514156 1.088951 1.756745 0.000000 15 H 3.071263 1.089056 1.763158 1.761869 0.000000 16 O 4.134349 4.440877 4.232792 5.491021 4.535406 17 O 4.956587 4.784015 4.677879 5.868646 4.559221 18 H 4.719909 4.587103 4.753386 5.624689 4.272702 19 O 3.301751 2.990401 3.522782 3.906378 2.679011 20 O 4.358712 4.323581 4.751714 5.258349 3.992435 16 17 18 19 20 16 O 0.000000 17 O 1.357814 0.000000 18 H 1.985932 1.176252 0.000000 19 O 2.935670 2.779588 1.987781 0.000000 20 O 2.775350 2.315265 1.175298 1.357852 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 -0.356021 2.234698 -0.345721 2 1 0 -0.243214 2.310633 -1.427446 3 1 0 -1.409916 2.344427 -0.097656 4 1 0 0.193172 3.051830 0.117680 5 6 0 0.174723 0.912165 0.165163 6 1 0 0.011461 0.804421 1.239300 7 6 0 -0.406564 -0.285289 -0.576112 8 1 0 -0.066522 -0.256443 -1.615017 9 6 0 -1.924362 -0.385515 -0.520856 10 1 0 -2.196614 -1.313221 -1.025705 11 1 0 -2.339727 0.424884 -1.121276 12 6 0 -2.524014 -0.366395 0.881782 13 1 0 -2.363809 0.590092 1.380625 14 1 0 -3.599117 -0.532435 0.832811 15 1 0 -2.091210 -1.147400 1.505284 16 8 0 1.608477 0.981205 -0.028101 17 8 0 2.239190 0.056306 0.740288 18 1 0 1.974248 -0.956829 0.204628 19 8 0 0.082485 -1.526645 -0.014032 20 8 0 1.363433 -1.758109 -0.400500 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0608376 1.4124913 0.9779478 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 519.9878721732 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 = 519.9751418829 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-ts065.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) = -497.832037617 A.U. after 1 cycles NFock= 1 Conv=0.59D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.82343701D+02 **** Warning!!: The largest beta MO coefficient is 0.82355620D+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= 1.01D+02 5.58D+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= 1.81D+01 4.62D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.44D+00 2.37D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 3.08D-02 2.53D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 5.00D-04 2.72D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 6.61D-06 1.99D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 7.54D-08 1.78D-05. 44 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 7.09D-10 2.00D-06. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 7.23D-12 1.94D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 8.84D-14 1.98D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.77D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 474 with 63 vectors. Isotropic polarizability for W= 0.000000 95.51 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 -- -19.35028 -19.34990 -19.32830 -19.32802 -10.36393 Alpha occ. eigenvalues -- -10.36208 -10.30767 -10.30141 -10.28999 -1.29343 Alpha occ. eigenvalues -- -1.26604 -1.03840 -0.98346 -0.90785 -0.86024 Alpha occ. eigenvalues -- -0.80042 -0.74893 -0.68771 -0.66958 -0.63409 Alpha occ. eigenvalues -- -0.61624 -0.58715 -0.55175 -0.54478 -0.53857 Alpha occ. eigenvalues -- -0.53484 -0.52164 -0.49778 -0.49014 -0.47035 Alpha occ. eigenvalues -- -0.45593 -0.44920 -0.44482 -0.38857 -0.38427 Alpha occ. eigenvalues -- -0.37586 -0.36335 Alpha virt. eigenvalues -- 0.02568 0.03413 0.03577 0.04459 0.05441 Alpha virt. eigenvalues -- 0.05608 0.05957 0.06262 0.06379 0.07848 Alpha virt. eigenvalues -- 0.08592 0.09921 0.10387 0.11001 0.11258 Alpha virt. eigenvalues -- 0.11344 0.12095 0.12439 0.12800 0.13077 Alpha virt. eigenvalues -- 0.13257 0.13910 0.14131 0.14635 0.15320 Alpha virt. eigenvalues -- 0.15474 0.15694 0.16215 0.16775 0.17842 Alpha virt. eigenvalues -- 0.18379 0.18854 0.18954 0.19597 0.20354 Alpha virt. eigenvalues -- 0.20906 0.21496 0.21635 0.22457 0.23035 Alpha virt. eigenvalues -- 0.23208 0.23912 0.24544 0.25159 0.25380 Alpha virt. eigenvalues -- 0.25529 0.26880 0.27048 0.28073 0.28322 Alpha virt. eigenvalues -- 0.28760 0.29174 0.29674 0.29892 0.30507 Alpha virt. eigenvalues -- 0.31095 0.31846 0.32248 0.32444 0.33026 Alpha virt. eigenvalues -- 0.33727 0.34329 0.34931 0.35164 0.35259 Alpha virt. eigenvalues -- 0.36408 0.36769 0.37071 0.37566 0.38408 Alpha virt. eigenvalues -- 0.38652 0.39135 0.39663 0.39892 0.40203 Alpha virt. eigenvalues -- 0.40411 0.40650 0.41010 0.41869 0.42103 Alpha virt. eigenvalues -- 0.42201 0.43753 0.44346 0.44780 0.45191 Alpha virt. eigenvalues -- 0.45940 0.46438 0.47219 0.47389 0.48487 Alpha virt. eigenvalues -- 0.49235 0.49299 0.49849 0.50219 0.50521 Alpha virt. eigenvalues -- 0.51019 0.51460 0.52017 0.52468 0.52622 Alpha virt. eigenvalues -- 0.53534 0.54206 0.54989 0.55628 0.55994 Alpha virt. eigenvalues -- 0.56819 0.57634 0.58063 0.58545 0.59166 Alpha virt. eigenvalues -- 0.59595 0.60092 0.60220 0.61078 0.62070 Alpha virt. eigenvalues -- 0.62173 0.63011 0.63184 0.63686 0.64544 Alpha virt. eigenvalues -- 0.64795 0.66359 0.67366 0.68044 0.69202 Alpha virt. eigenvalues -- 0.69760 0.70138 0.70785 0.72238 0.73446 Alpha virt. eigenvalues -- 0.74564 0.75102 0.75613 0.76298 0.76644 Alpha virt. eigenvalues -- 0.78364 0.78666 0.78960 0.79387 0.80733 Alpha virt. eigenvalues -- 0.80966 0.81680 0.82211 0.82810 0.83084 Alpha virt. eigenvalues -- 0.83787 0.84096 0.85592 0.86087 0.86300 Alpha virt. eigenvalues -- 0.86764 0.87491 0.87625 0.88748 0.89592 Alpha virt. eigenvalues -- 0.90292 0.90969 0.91047 0.91869 0.92059 Alpha virt. eigenvalues -- 0.93326 0.94107 0.94477 0.94805 0.95736 Alpha virt. eigenvalues -- 0.96434 0.97081 0.97641 0.98126 0.99116 Alpha virt. eigenvalues -- 0.99266 0.99615 1.00527 1.01701 1.02201 Alpha virt. eigenvalues -- 1.03584 1.03741 1.04124 1.04881 1.05349 Alpha virt. eigenvalues -- 1.05774 1.06837 1.07135 1.08712 1.09013 Alpha virt. eigenvalues -- 1.10463 1.11277 1.11506 1.12148 1.13087 Alpha virt. eigenvalues -- 1.13568 1.14404 1.15140 1.16160 1.16480 Alpha virt. eigenvalues -- 1.16633 1.18387 1.18730 1.19520 1.20004 Alpha virt. eigenvalues -- 1.20688 1.21175 1.21997 1.22760 1.23889 Alpha virt. eigenvalues -- 1.24647 1.25689 1.26266 1.26744 1.27584 Alpha virt. eigenvalues -- 1.28679 1.29882 1.30930 1.31303 1.32192 Alpha virt. eigenvalues -- 1.32949 1.33576 1.34300 1.35323 1.36753 Alpha virt. eigenvalues -- 1.37144 1.37591 1.39339 1.40534 1.40895 Alpha virt. eigenvalues -- 1.41316 1.41928 1.43006 1.43141 1.43308 Alpha virt. eigenvalues -- 1.44397 1.45289 1.45894 1.46629 1.48330 Alpha virt. eigenvalues -- 1.49259 1.50098 1.50287 1.50532 1.51552 Alpha virt. eigenvalues -- 1.52855 1.53404 1.54010 1.54394 1.55011 Alpha virt. eigenvalues -- 1.55845 1.56826 1.58488 1.58808 1.59710 Alpha virt. eigenvalues -- 1.60301 1.61005 1.61490 1.61895 1.62253 Alpha virt. eigenvalues -- 1.63145 1.63480 1.64018 1.65969 1.66354 Alpha virt. eigenvalues -- 1.66871 1.67352 1.68564 1.69381 1.70708 Alpha virt. eigenvalues -- 1.71052 1.71586 1.72124 1.72860 1.74387 Alpha virt. eigenvalues -- 1.75694 1.76359 1.76870 1.77571 1.78411 Alpha virt. eigenvalues -- 1.78821 1.80342 1.81152 1.82049 1.82623 Alpha virt. eigenvalues -- 1.82975 1.83472 1.84603 1.84982 1.85787 Alpha virt. eigenvalues -- 1.87414 1.87857 1.88565 1.89364 1.90240 Alpha virt. eigenvalues -- 1.91576 1.92469 1.93053 1.94229 1.96300 Alpha virt. eigenvalues -- 1.97286 1.98155 1.99382 2.00269 2.00352 Alpha virt. eigenvalues -- 2.01274 2.03244 2.05244 2.06289 2.07207 Alpha virt. eigenvalues -- 2.07273 2.09397 2.10021 2.11541 2.12504 Alpha virt. eigenvalues -- 2.14362 2.14831 2.15302 2.16253 2.17367 Alpha virt. eigenvalues -- 2.17553 2.18518 2.19751 2.20375 2.22523 Alpha virt. eigenvalues -- 2.23459 2.24225 2.26623 2.26899 2.28512 Alpha virt. eigenvalues -- 2.29223 2.30052 2.31203 2.31495 2.32633 Alpha virt. eigenvalues -- 2.34366 2.34492 2.35885 2.38693 2.39412 Alpha virt. eigenvalues -- 2.40590 2.40863 2.41916 2.44157 2.46163 Alpha virt. eigenvalues -- 2.47036 2.48346 2.50354 2.51394 2.53554 Alpha virt. eigenvalues -- 2.55185 2.58316 2.58569 2.60045 2.60696 Alpha virt. eigenvalues -- 2.61962 2.62098 2.64695 2.66959 2.69269 Alpha virt. eigenvalues -- 2.71979 2.73728 2.74773 2.75995 2.78515 Alpha virt. eigenvalues -- 2.80101 2.82048 2.83457 2.87427 2.89832 Alpha virt. eigenvalues -- 2.90318 2.91366 2.92788 2.93443 2.95607 Alpha virt. eigenvalues -- 2.98230 2.99096 3.00924 3.02651 3.05655 Alpha virt. eigenvalues -- 3.08666 3.11258 3.12091 3.13677 3.15458 Alpha virt. eigenvalues -- 3.15917 3.18396 3.19125 3.21979 3.22587 Alpha virt. eigenvalues -- 3.23086 3.26098 3.27435 3.28893 3.30815 Alpha virt. eigenvalues -- 3.31710 3.32191 3.34079 3.35979 3.36834 Alpha virt. eigenvalues -- 3.37535 3.39577 3.41283 3.43465 3.43590 Alpha virt. eigenvalues -- 3.45276 3.45647 3.47576 3.48119 3.49714 Alpha virt. eigenvalues -- 3.51607 3.51769 3.52584 3.52789 3.54645 Alpha virt. eigenvalues -- 3.56586 3.57940 3.59510 3.59764 3.61300 Alpha virt. eigenvalues -- 3.62881 3.63801 3.66333 3.68665 3.68987 Alpha virt. eigenvalues -- 3.69810 3.70535 3.71823 3.73009 3.74929 Alpha virt. eigenvalues -- 3.75211 3.77502 3.77616 3.78829 3.80109 Alpha virt. eigenvalues -- 3.82093 3.83176 3.84559 3.85832 3.86664 Alpha virt. eigenvalues -- 3.88907 3.89651 3.93225 3.94254 3.95322 Alpha virt. eigenvalues -- 3.96919 3.98026 4.00193 4.01006 4.01371 Alpha virt. eigenvalues -- 4.03622 4.04136 4.05411 4.05619 4.07101 Alpha virt. eigenvalues -- 4.08286 4.08744 4.11220 4.11652 4.13121 Alpha virt. eigenvalues -- 4.14215 4.15611 4.16320 4.18111 4.18574 Alpha virt. eigenvalues -- 4.21149 4.22157 4.22418 4.23579 4.25648 Alpha virt. eigenvalues -- 4.26918 4.29982 4.31763 4.32468 4.34762 Alpha virt. eigenvalues -- 4.37038 4.38971 4.40098 4.41049 4.43085 Alpha virt. eigenvalues -- 4.44056 4.47197 4.47533 4.48702 4.49614 Alpha virt. eigenvalues -- 4.52433 4.53670 4.55515 4.55988 4.59539 Alpha virt. eigenvalues -- 4.60413 4.62138 4.62783 4.63628 4.65542 Alpha virt. eigenvalues -- 4.67015 4.68899 4.69111 4.70335 4.71534 Alpha virt. eigenvalues -- 4.73108 4.74237 4.76233 4.77474 4.80508 Alpha virt. eigenvalues -- 4.82717 4.84892 4.86837 4.88717 4.90141 Alpha virt. eigenvalues -- 4.91747 4.95132 4.95448 4.96869 4.99166 Alpha virt. eigenvalues -- 5.01019 5.01779 5.03390 5.04825 5.05691 Alpha virt. eigenvalues -- 5.06182 5.06763 5.08875 5.09497 5.11615 Alpha virt. eigenvalues -- 5.13479 5.15098 5.16798 5.18550 5.20556 Alpha virt. eigenvalues -- 5.22691 5.23320 5.23945 5.26989 5.27859 Alpha virt. eigenvalues -- 5.29777 5.30905 5.34617 5.35807 5.38539 Alpha virt. eigenvalues -- 5.41684 5.42214 5.43811 5.44474 5.49452 Alpha virt. eigenvalues -- 5.53152 5.55519 5.56008 5.56865 5.62189 Alpha virt. eigenvalues -- 5.64585 5.67252 5.68295 5.73782 5.75644 Alpha virt. eigenvalues -- 5.76604 5.77569 5.84036 5.87875 5.88417 Alpha virt. eigenvalues -- 5.93925 5.95478 5.98263 5.99578 6.00131 Alpha virt. eigenvalues -- 6.01282 6.02643 6.06977 6.08330 6.17650 Alpha virt. eigenvalues -- 6.21279 6.23280 6.26480 6.29390 6.31618 Alpha virt. eigenvalues -- 6.38010 6.39382 6.42671 6.43932 6.48847 Alpha virt. eigenvalues -- 6.52914 6.53528 6.54471 6.57836 6.58574 Alpha virt. eigenvalues -- 6.61109 6.63026 6.64745 6.65406 6.68389 Alpha virt. eigenvalues -- 6.72044 6.73194 6.75367 6.78632 6.87005 Alpha virt. eigenvalues -- 6.88900 6.93130 6.94340 6.97037 6.99617 Alpha virt. eigenvalues -- 7.04295 7.05953 7.06597 7.08344 7.12371 Alpha virt. eigenvalues -- 7.13644 7.14675 7.15735 7.17964 7.20713 Alpha virt. eigenvalues -- 7.32419 7.33637 7.39401 7.40221 7.46401 Alpha virt. eigenvalues -- 7.50239 7.53842 7.62125 7.80455 7.83701 Alpha virt. eigenvalues -- 7.93460 7.98960 8.08551 8.41194 8.44460 Alpha virt. eigenvalues -- 8.62055 14.07290 14.86176 15.25705 15.30201 Alpha virt. eigenvalues -- 17.30065 17.66936 17.84431 18.33622 19.02882 Beta occ. eigenvalues -- -19.34614 -19.34578 -19.31848 -19.31821 -10.36398 Beta occ. eigenvalues -- -10.36212 -10.30769 -10.30142 -10.28999 -1.27773 Beta occ. eigenvalues -- -1.25026 -1.02282 -0.96343 -0.90226 -0.85647 Beta occ. eigenvalues -- -0.79768 -0.74650 -0.68400 -0.65240 -0.62699 Beta occ. eigenvalues -- -0.59702 -0.58221 -0.54696 -0.53764 -0.52140 Beta occ. eigenvalues -- -0.52089 -0.50485 -0.48923 -0.48291 -0.46581 Beta occ. eigenvalues -- -0.45127 -0.44419 -0.44063 -0.37719 -0.37134 Beta occ. eigenvalues -- -0.33371 Beta virt. eigenvalues -- -0.09946 0.02568 0.03418 0.03570 0.04455 Beta virt. eigenvalues -- 0.05444 0.05600 0.05961 0.06271 0.06378 Beta virt. eigenvalues -- 0.07854 0.08609 0.10041 0.10435 0.11029 Beta virt. eigenvalues -- 0.11284 0.11381 0.12120 0.12507 0.12923 Beta virt. eigenvalues -- 0.13239 0.13413 0.14031 0.14299 0.14770 Beta virt. eigenvalues -- 0.15340 0.15678 0.15889 0.16279 0.16790 Beta virt. eigenvalues -- 0.17869 0.18458 0.18899 0.18970 0.19755 Beta virt. eigenvalues -- 0.20369 0.21029 0.21594 0.21877 0.22546 Beta virt. eigenvalues -- 0.23063 0.23374 0.23955 0.24628 0.25213 Beta virt. eigenvalues -- 0.25401 0.25539 0.26927 0.27107 0.28136 Beta virt. eigenvalues -- 0.28356 0.28827 0.29213 0.29757 0.29961 Beta virt. eigenvalues -- 0.30547 0.31135 0.31870 0.32314 0.32484 Beta virt. eigenvalues -- 0.33058 0.33798 0.34398 0.34967 0.35234 Beta virt. eigenvalues -- 0.35377 0.36443 0.36801 0.37153 0.37619 Beta virt. eigenvalues -- 0.38454 0.38739 0.39176 0.39699 0.40033 Beta virt. eigenvalues -- 0.40272 0.40550 0.40733 0.41081 0.42039 Beta virt. eigenvalues -- 0.42236 0.42598 0.43786 0.44358 0.44839 Beta virt. eigenvalues -- 0.45250 0.45999 0.46476 0.47267 0.47743 Beta virt. eigenvalues -- 0.48514 0.49299 0.49351 0.49894 0.50258 Beta virt. eigenvalues -- 0.50566 0.51074 0.51900 0.52094 0.52519 Beta virt. eigenvalues -- 0.52672 0.53550 0.54271 0.55015 0.55696 Beta virt. eigenvalues -- 0.56035 0.56844 0.57666 0.58087 0.58601 Beta virt. eigenvalues -- 0.59206 0.59646 0.60114 0.60242 0.61151 Beta virt. eigenvalues -- 0.62185 0.62262 0.63118 0.63227 0.63721 Beta virt. eigenvalues -- 0.64586 0.64895 0.66400 0.67434 0.68088 Beta virt. eigenvalues -- 0.69239 0.69796 0.70195 0.70871 0.72301 Beta virt. eigenvalues -- 0.73494 0.74586 0.75122 0.75630 0.76358 Beta virt. eigenvalues -- 0.76729 0.78382 0.78704 0.79108 0.79460 Beta virt. eigenvalues -- 0.80877 0.81039 0.81712 0.82222 0.82905 Beta virt. eigenvalues -- 0.83130 0.83832 0.84126 0.85630 0.86132 Beta virt. eigenvalues -- 0.86412 0.86802 0.87590 0.87737 0.88796 Beta virt. eigenvalues -- 0.89628 0.90357 0.91029 0.91098 0.91906 Beta virt. eigenvalues -- 0.92097 0.93429 0.94188 0.94527 0.94849 Beta virt. eigenvalues -- 0.95787 0.96542 0.97322 0.97708 0.98204 Beta virt. eigenvalues -- 0.99234 0.99517 0.99641 1.00565 1.01784 Beta virt. eigenvalues -- 1.02270 1.03672 1.03770 1.04226 1.05200 Beta virt. eigenvalues -- 1.05376 1.05797 1.06858 1.07188 1.08831 Beta virt. eigenvalues -- 1.09059 1.10515 1.11348 1.11581 1.12199 Beta virt. eigenvalues -- 1.13100 1.13642 1.14415 1.15197 1.16214 Beta virt. eigenvalues -- 1.16516 1.16691 1.18406 1.18772 1.19602 Beta virt. eigenvalues -- 1.20067 1.20778 1.21233 1.22044 1.22868 Beta virt. eigenvalues -- 1.23935 1.24760 1.25766 1.26458 1.26792 Beta virt. eigenvalues -- 1.27644 1.28713 1.29967 1.31149 1.31423 Beta virt. eigenvalues -- 1.32245 1.33015 1.33595 1.34344 1.35443 Beta virt. eigenvalues -- 1.36803 1.37191 1.37666 1.39403 1.40610 Beta virt. eigenvalues -- 1.40959 1.41399 1.41976 1.43114 1.43221 Beta virt. eigenvalues -- 1.43338 1.44513 1.45355 1.46084 1.46736 Beta virt. eigenvalues -- 1.48443 1.49341 1.50190 1.50436 1.50542 Beta virt. eigenvalues -- 1.51606 1.52946 1.53490 1.54068 1.54451 Beta virt. eigenvalues -- 1.55099 1.55903 1.56869 1.58512 1.58877 Beta virt. eigenvalues -- 1.59748 1.60382 1.61069 1.61562 1.62001 Beta virt. eigenvalues -- 1.62330 1.63212 1.63526 1.64061 1.66028 Beta virt. eigenvalues -- 1.66433 1.66919 1.67395 1.68671 1.69455 Beta virt. eigenvalues -- 1.70785 1.71092 1.71641 1.72271 1.72947 Beta virt. eigenvalues -- 1.74584 1.75764 1.76414 1.77034 1.77703 Beta virt. eigenvalues -- 1.78451 1.78919 1.80463 1.81443 1.82161 Beta virt. eigenvalues -- 1.82696 1.83065 1.83795 1.84671 1.85111 Beta virt. eigenvalues -- 1.85822 1.87503 1.87949 1.88677 1.89483 Beta virt. eigenvalues -- 1.90353 1.91700 1.92609 1.93129 1.94309 Beta virt. eigenvalues -- 1.96371 1.97431 1.98318 1.99526 2.00390 Beta virt. eigenvalues -- 2.00532 2.01457 2.03446 2.05386 2.06387 Beta virt. eigenvalues -- 2.07386 2.07504 2.09534 2.10193 2.11662 Beta virt. eigenvalues -- 2.12619 2.14474 2.15155 2.15532 2.16373 Beta virt. eigenvalues -- 2.17478 2.17793 2.18744 2.19958 2.20490 Beta virt. eigenvalues -- 2.22798 2.23667 2.24384 2.26835 2.27088 Beta virt. eigenvalues -- 2.28790 2.29390 2.30260 2.31407 2.31653 Beta virt. eigenvalues -- 2.32885 2.34599 2.34787 2.36243 2.38885 Beta virt. eigenvalues -- 2.39751 2.40778 2.41238 2.42158 2.44475 Beta virt. eigenvalues -- 2.46642 2.47326 2.48593 2.50631 2.51658 Beta virt. eigenvalues -- 2.53920 2.55621 2.58676 2.59123 2.60306 Beta virt. eigenvalues -- 2.61021 2.62173 2.62336 2.64978 2.67449 Beta virt. eigenvalues -- 2.69541 2.72464 2.74086 2.75088 2.76387 Beta virt. eigenvalues -- 2.78859 2.80521 2.82397 2.83804 2.87824 Beta virt. eigenvalues -- 2.90272 2.90641 2.91796 2.93077 2.93730 Beta virt. eigenvalues -- 2.95854 2.98486 2.99455 3.01175 3.03084 Beta virt. eigenvalues -- 3.05969 3.08995 3.11577 3.12640 3.13845 Beta virt. eigenvalues -- 3.15932 3.16132 3.18869 3.19338 3.22082 Beta virt. eigenvalues -- 3.22864 3.23379 3.26244 3.27584 3.29108 Beta virt. eigenvalues -- 3.31084 3.31946 3.32453 3.34299 3.36292 Beta virt. eigenvalues -- 3.37146 3.37776 3.39889 3.41448 3.43560 Beta virt. eigenvalues -- 3.43648 3.45344 3.45827 3.47632 3.48217 Beta virt. eigenvalues -- 3.49806 3.51657 3.51861 3.52647 3.52858 Beta virt. eigenvalues -- 3.54709 3.56652 3.57984 3.59579 3.59835 Beta virt. eigenvalues -- 3.61466 3.62914 3.63866 3.66378 3.68710 Beta virt. eigenvalues -- 3.69032 3.69842 3.70591 3.71888 3.73051 Beta virt. eigenvalues -- 3.74981 3.75268 3.77541 3.77655 3.78870 Beta virt. eigenvalues -- 3.80137 3.82126 3.83233 3.84629 3.85874 Beta virt. eigenvalues -- 3.86714 3.88941 3.89713 3.93276 3.94306 Beta virt. eigenvalues -- 3.95405 3.96952 3.98066 4.00225 4.01044 Beta virt. eigenvalues -- 4.01410 4.03672 4.04085 4.05483 4.05685 Beta virt. eigenvalues -- 4.07182 4.08290 4.08789 4.11306 4.11667 Beta virt. eigenvalues -- 4.13157 4.14304 4.15591 4.16361 4.18167 Beta virt. eigenvalues -- 4.18661 4.21174 4.22267 4.22485 4.23641 Beta virt. eigenvalues -- 4.25691 4.26976 4.30055 4.31828 4.32497 Beta virt. eigenvalues -- 4.34799 4.37067 4.39711 4.40143 4.41108 Beta virt. eigenvalues -- 4.43675 4.44236 4.47212 4.48033 4.48760 Beta virt. eigenvalues -- 4.49923 4.52567 4.53799 4.55538 4.56002 Beta virt. eigenvalues -- 4.59696 4.60561 4.62217 4.63059 4.63705 Beta virt. eigenvalues -- 4.65950 4.67152 4.69157 4.69251 4.70440 Beta virt. eigenvalues -- 4.71731 4.73420 4.74434 4.76381 4.77641 Beta virt. eigenvalues -- 4.80635 4.82901 4.85028 4.86936 4.88898 Beta virt. eigenvalues -- 4.90324 4.91932 4.95208 4.95576 4.97013 Beta virt. eigenvalues -- 4.99323 5.01097 5.01842 5.03428 5.04984 Beta virt. eigenvalues -- 5.05784 5.06289 5.06989 5.08992 5.09776 Beta virt. eigenvalues -- 5.11789 5.13578 5.15193 5.16870 5.18655 Beta virt. eigenvalues -- 5.20643 5.22773 5.23426 5.24030 5.27041 Beta virt. eigenvalues -- 5.27937 5.29818 5.30962 5.34669 5.35967 Beta virt. eigenvalues -- 5.38580 5.41776 5.42245 5.43855 5.44520 Beta virt. eigenvalues -- 5.49478 5.53194 5.55573 5.56100 5.56960 Beta virt. eigenvalues -- 5.62297 5.64675 5.67497 5.68627 5.74542 Beta virt. eigenvalues -- 5.75932 5.76897 5.78829 5.84178 5.87984 Beta virt. eigenvalues -- 5.88795 5.94246 5.95621 5.98659 5.99765 Beta virt. eigenvalues -- 6.00201 6.01394 6.02863 6.07169 6.08739 Beta virt. eigenvalues -- 6.18427 6.22445 6.24096 6.27369 6.29953 Beta virt. eigenvalues -- 6.32222 6.38700 6.40498 6.44098 6.44552 Beta virt. eigenvalues -- 6.50381 6.53047 6.54162 6.55288 6.58153 Beta virt. eigenvalues -- 6.59585 6.61416 6.64096 6.65102 6.66295 Beta virt. eigenvalues -- 6.69379 6.72712 6.73612 6.76249 6.79922 Beta virt. eigenvalues -- 6.89027 6.90383 6.95461 6.95894 6.98093 Beta virt. eigenvalues -- 7.01189 7.06586 7.07480 7.08714 7.09823 Beta virt. eigenvalues -- 7.13411 7.14992 7.15677 7.16643 7.19141 Beta virt. eigenvalues -- 7.22546 7.34486 7.35304 7.41020 7.41543 Beta virt. eigenvalues -- 7.47962 7.51904 7.55935 7.64148 7.81163 Beta virt. eigenvalues -- 7.84383 7.94765 8.00227 8.10739 8.41849 Beta virt. eigenvalues -- 8.45023 8.64113 14.08678 14.87375 15.26346 Beta virt. eigenvalues -- 15.30874 17.30077 17.66942 17.84439 18.33627 Beta virt. eigenvalues -- 19.02883 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.182494 0.373633 0.311749 0.534885 -0.410061 -0.154498 2 H 0.373633 0.414140 -0.024635 0.006509 0.006667 -0.000049 3 H 0.311749 -0.024635 0.403956 -0.039880 0.008461 0.013689 4 H 0.534885 0.006509 -0.039880 0.485765 -0.118369 -0.064739 5 C -0.410061 0.006667 0.008461 -0.118369 6.398197 0.421102 6 H -0.154498 -0.000049 0.013689 -0.064739 0.421102 0.724183 7 C 0.114366 -0.035189 -0.003256 0.031624 -0.434892 -0.179263 8 H -0.039876 -0.035964 0.014923 -0.007064 -0.132430 0.001456 9 C 0.022264 0.016773 -0.025059 0.011391 0.062752 -0.034307 10 H 0.008509 0.001855 -0.001273 0.000922 0.023858 -0.002178 11 H -0.010833 -0.000738 -0.004240 -0.000816 -0.009043 0.016470 12 C 0.012626 -0.001852 0.008742 -0.003465 -0.121484 -0.002818 13 H 0.004076 0.000445 0.005609 -0.002971 -0.009809 -0.012653 14 H -0.003129 -0.000447 -0.001507 -0.000097 0.013798 0.000419 15 H 0.004392 0.000175 0.002017 -0.000268 -0.015713 -0.002066 16 O 0.034777 0.008252 -0.009073 0.037375 -0.177213 -0.088762 17 O -0.018448 -0.005275 0.002377 -0.006337 -0.175120 0.012113 18 H 0.009941 -0.000449 -0.000065 0.000679 0.001479 0.001921 19 O -0.002246 0.004955 0.004069 -0.004037 0.038487 0.061096 20 O -0.008602 -0.002594 0.000461 -0.001093 0.070984 0.002127 7 8 9 10 11 12 1 C 0.114366 -0.039876 0.022264 0.008509 -0.010833 0.012626 2 H -0.035189 -0.035964 0.016773 0.001855 -0.000738 -0.001852 3 H -0.003256 0.014923 -0.025059 -0.001273 -0.004240 0.008742 4 H 0.031624 -0.007064 0.011391 0.000922 -0.000816 -0.003465 5 C -0.434892 -0.132430 0.062752 0.023858 -0.009043 -0.121484 6 H -0.179263 0.001456 -0.034307 -0.002178 0.016470 -0.002818 7 C 6.256437 0.372888 -0.213615 -0.144307 -0.015110 0.036435 8 H 0.372888 0.826714 -0.264707 -0.070891 0.001558 0.026542 9 C -0.213615 -0.264707 5.850085 0.504120 0.430972 -0.012625 10 H -0.144307 -0.070891 0.504120 0.602122 -0.023624 -0.128722 11 H -0.015110 0.001558 0.430972 -0.023624 0.465050 -0.014554 12 C 0.036435 0.026542 -0.012625 -0.128722 -0.014554 5.950139 13 H -0.016865 0.004594 0.021395 0.003411 -0.009161 0.304934 14 H 0.012393 0.001298 -0.062938 -0.013497 -0.014989 0.458481 15 H -0.022261 0.007470 0.017122 -0.012887 0.004275 0.404129 16 O 0.051693 0.041443 -0.014299 -0.002106 0.003395 0.004300 17 O 0.095348 -0.000302 -0.009583 -0.000596 0.000007 0.001766 18 H -0.000296 -0.015201 0.016981 0.001431 0.000523 -0.001210 19 O -0.177451 -0.097146 0.071789 0.024056 -0.008836 0.005050 20 O -0.170445 0.039027 -0.023423 -0.011227 0.002213 -0.001563 13 14 15 16 17 18 1 C 0.004076 -0.003129 0.004392 0.034777 -0.018448 0.009941 2 H 0.000445 -0.000447 0.000175 0.008252 -0.005275 -0.000449 3 H 0.005609 -0.001507 0.002017 -0.009073 0.002377 -0.000065 4 H -0.002971 -0.000097 -0.000268 0.037375 -0.006337 0.000679 5 C -0.009809 0.013798 -0.015713 -0.177213 -0.175120 0.001479 6 H -0.012653 0.000419 -0.002066 -0.088762 0.012113 0.001921 7 C -0.016865 0.012393 -0.022261 0.051693 0.095348 -0.000296 8 H 0.004594 0.001298 0.007470 0.041443 -0.000302 -0.015201 9 C 0.021395 -0.062938 0.017122 -0.014299 -0.009583 0.016981 10 H 0.003411 -0.013497 -0.012887 -0.002106 -0.000596 0.001431 11 H -0.009161 -0.014989 0.004275 0.003395 0.000007 0.000523 12 C 0.304934 0.458481 0.404129 0.004300 0.001766 -0.001210 13 H 0.411602 -0.013580 0.008090 0.001392 0.000030 -0.000255 14 H -0.013580 0.441826 -0.015565 -0.000840 0.000037 -0.000108 15 H 0.008090 -0.015565 0.354949 0.002561 -0.001549 -0.000550 16 O 0.001392 -0.000840 0.002561 8.731145 -0.254583 0.009866 17 O 0.000030 0.000037 -0.001549 -0.254583 8.935258 0.050949 18 H -0.000255 -0.000108 -0.000550 0.009866 0.050949 0.529788 19 O -0.004185 -0.002021 -0.000634 0.007417 0.012329 0.007478 20 O -0.000274 -0.000846 -0.000429 0.013280 -0.218265 0.053201 19 20 1 C -0.002246 -0.008602 2 H 0.004955 -0.002594 3 H 0.004069 0.000461 4 H -0.004037 -0.001093 5 C 0.038487 0.070984 6 H 0.061096 0.002127 7 C -0.177451 -0.170445 8 H -0.097146 0.039027 9 C 0.071789 -0.023423 10 H 0.024056 -0.011227 11 H -0.008836 0.002213 12 C 0.005050 -0.001563 13 H -0.004185 -0.000274 14 H -0.002021 -0.000846 15 H -0.000634 -0.000429 16 O 0.007417 0.013280 17 O 0.012329 -0.218265 18 H 0.007478 0.053201 19 O 8.718830 -0.287728 20 O -0.287728 8.991687 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.008513 -0.003237 0.004085 -0.002752 0.025932 -0.002533 2 H -0.003237 0.000311 0.000050 -0.001146 -0.006308 0.003390 3 H 0.004085 0.000050 -0.000284 0.000518 0.006041 -0.004012 4 H -0.002752 -0.001146 0.000518 0.000461 -0.000083 0.001882 5 C 0.025932 -0.006308 0.006041 -0.000083 0.035205 -0.046802 6 H -0.002533 0.003390 -0.004012 0.001882 -0.046802 0.027978 7 C -0.009833 0.006848 -0.006171 0.000941 -0.012206 0.016986 8 H 0.000810 -0.001008 0.000868 -0.000026 0.016445 -0.004595 9 C -0.003982 -0.000122 0.001534 0.000036 -0.011206 0.000008 10 H 0.000326 -0.000290 0.000718 -0.000036 0.004199 -0.001360 11 H 0.000764 0.000900 -0.002265 0.000432 -0.010996 0.002967 12 C -0.002493 0.000152 -0.000609 -0.000067 0.002279 0.003981 13 H 0.000477 -0.000241 0.000738 -0.000145 0.003684 -0.002704 14 H 0.000141 -0.000029 0.000011 0.000021 0.002060 -0.000466 15 H -0.000171 -0.000020 0.000010 -0.000005 0.001043 0.000015 16 O -0.003683 0.000607 -0.001273 -0.000445 -0.015950 0.012254 17 O 0.004554 0.000684 -0.000233 0.000941 -0.001464 -0.002999 18 H -0.002948 -0.000155 -0.000019 -0.000234 0.002787 -0.000236 19 O 0.000685 -0.000328 0.000131 0.000083 -0.009936 0.008656 20 O 0.002690 -0.000285 0.000366 0.000195 0.014025 -0.010901 7 8 9 10 11 12 1 C -0.009833 0.000810 -0.003982 0.000326 0.000764 -0.002493 2 H 0.006848 -0.001008 -0.000122 -0.000290 0.000900 0.000152 3 H -0.006171 0.000868 0.001534 0.000718 -0.002265 -0.000609 4 H 0.000941 -0.000026 0.000036 -0.000036 0.000432 -0.000067 5 C -0.012206 0.016445 -0.011206 0.004199 -0.010996 0.002279 6 H 0.016986 -0.004595 0.000008 -0.001360 0.002967 0.003981 7 C 0.012050 -0.019332 0.023566 -0.009173 0.010082 0.000860 8 H -0.019332 0.003924 0.003124 0.002817 -0.002162 -0.000447 9 C 0.023566 0.003124 -0.008814 -0.003581 0.001381 -0.003733 10 H -0.009173 0.002817 -0.003581 0.006109 -0.005197 -0.000030 11 H 0.010082 -0.002162 0.001381 -0.005197 0.004105 0.005072 12 C 0.000860 -0.000447 -0.003733 -0.000030 0.005072 -0.005167 13 H -0.000680 0.000531 -0.000271 0.000762 -0.001258 -0.001456 14 H -0.003383 -0.000006 0.000609 0.001169 -0.000519 -0.000453 15 H -0.000630 -0.000158 -0.001207 0.000437 -0.000191 -0.000291 16 O -0.010160 0.006452 0.000685 0.000133 -0.000018 0.000009 17 O 0.011997 -0.007391 0.004214 -0.000105 0.000695 0.000404 18 H 0.002047 0.001624 -0.004741 -0.000441 -0.000109 -0.000031 19 O -0.019303 0.005699 -0.003716 0.004948 -0.002866 0.001213 20 O -0.002122 -0.001578 0.006759 0.000549 -0.000161 -0.000218 13 14 15 16 17 18 1 C 0.000477 0.000141 -0.000171 -0.003683 0.004554 -0.002948 2 H -0.000241 -0.000029 -0.000020 0.000607 0.000684 -0.000155 3 H 0.000738 0.000011 0.000010 -0.001273 -0.000233 -0.000019 4 H -0.000145 0.000021 -0.000005 -0.000445 0.000941 -0.000234 5 C 0.003684 0.002060 0.001043 -0.015950 -0.001464 0.002787 6 H -0.002704 -0.000466 0.000015 0.012254 -0.002999 -0.000236 7 C -0.000680 -0.003383 -0.000630 -0.010160 0.011997 0.002047 8 H 0.000531 -0.000006 -0.000158 0.006452 -0.007391 0.001624 9 C -0.000271 0.000609 -0.001207 0.000685 0.004214 -0.004741 10 H 0.000762 0.001169 0.000437 0.000133 -0.000105 -0.000441 11 H -0.001258 -0.000519 -0.000191 -0.000018 0.000695 -0.000109 12 C -0.001456 -0.000453 -0.000291 0.000009 0.000404 -0.000031 13 H 0.000797 0.000428 -0.000211 -0.000428 0.000058 -0.000092 14 H 0.000428 -0.000394 0.000365 -0.000012 -0.000088 0.000040 15 H -0.000211 0.000365 0.001275 -0.000128 0.000189 0.000038 16 O -0.000428 -0.000012 -0.000128 0.210254 -0.060410 -0.007827 17 O 0.000058 -0.000088 0.000189 -0.060410 0.474301 0.040837 18 H -0.000092 0.000040 0.000038 -0.007827 0.040837 -0.141353 19 O 0.000093 0.000302 0.000349 0.001363 0.013229 -0.008374 20 O 0.000343 -0.000016 0.000064 0.012450 -0.084686 0.039422 19 20 1 C 0.000685 0.002690 2 H -0.000328 -0.000285 3 H 0.000131 0.000366 4 H 0.000083 0.000195 5 C -0.009936 0.014025 6 H 0.008656 -0.010901 7 C -0.019303 -0.002122 8 H 0.005699 -0.001578 9 C -0.003716 0.006759 10 H 0.004948 0.000549 11 H -0.002866 -0.000161 12 C 0.001213 -0.000218 13 H 0.000093 0.000343 14 H 0.000302 -0.000016 15 H 0.000349 0.000064 16 O 0.001363 0.012450 17 O 0.013229 -0.084686 18 H -0.008374 0.039422 19 O 0.212410 -0.060821 20 O -0.060821 0.479058 Mulliken charges and spin densities: 1 2 1 C -0.966020 0.000318 2 H 0.273791 -0.000227 3 H 0.332934 0.000204 4 H 0.139986 0.000571 5 C 0.558350 -0.001249 6 H 0.286758 0.001507 7 C 0.441767 -0.007615 8 H 0.325668 0.005593 9 C -0.365088 0.000544 10 H 0.241026 0.001955 11 H 0.187483 0.000657 12 C -0.924851 -0.001028 13 H 0.304174 0.000427 14 H 0.201312 -0.000221 15 H 0.266744 0.000773 16 O -0.400019 0.143874 17 O -0.420155 0.394729 18 H 0.333898 -0.079764 19 O -0.371270 0.143817 20 O -0.446488 0.395134 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.219309 0.000865 5 C 0.845108 0.000258 7 C 0.767435 -0.002022 9 C 0.063421 0.003156 12 C -0.152621 -0.000048 16 O -0.400019 0.143874 17 O -0.420155 0.394729 19 O -0.371270 0.143817 20 O -0.112590 0.315370 APT charges: 1 1 C 0.058420 2 H 0.004015 3 H 0.008739 4 H 0.025019 5 C 0.245666 6 H -0.016465 7 C 0.240561 8 H -0.026080 9 C 0.123027 10 H -0.002341 11 H -0.021968 12 C 0.027944 13 H -0.007242 14 H -0.008792 15 H 0.009153 16 O -0.331300 17 O 0.357758 18 H -0.721329 19 O -0.355553 20 O 0.390769 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.096192 5 C 0.229201 7 C 0.214481 9 C 0.098718 12 C 0.021063 16 O -0.331300 17 O 0.357758 19 O -0.355553 20 O -0.330560 Electronic spatial extent (au): = 1265.8084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6391 Y= 2.0183 Z= -0.5772 Tot= 4.2012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.5469 YY= -56.5823 ZZ= -54.0502 XY= -0.4182 XZ= 0.1182 YZ= -0.0978 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4871 YY= -0.5225 ZZ= 2.0096 XY= -0.4182 XZ= 0.1182 YZ= -0.0978 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5350 YYY= 6.2340 ZZZ= -1.5010 XYY= 1.1770 XXY= -8.0522 XXZ= -1.7530 XZZ= 3.9624 YZZ= -1.7357 YYZ= 1.6897 XYZ= -1.2168 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.4771 YYYY= -565.1356 ZZZZ= -180.2084 XXXY= -10.8883 XXXZ= 0.2057 YYYX= 7.0120 YYYZ= 3.8187 ZZZX= 5.1008 ZZZY= 1.5316 XXYY= -237.1385 XXZZ= -178.3220 YYZZ= -120.7143 XXYZ= -0.7751 YYXZ= 6.1757 ZZXY= 0.1136 N-N= 5.199751418829D+02 E-N=-2.206373696440D+03 KE= 4.949857670401D+02 Exact polarizability: 100.950 11.360 110.626 6.676 9.083 74.964 Approx polarizability: 100.659 6.468 109.479 5.475 4.940 84.603 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00162 -1.81727 -0.64845 -0.60618 2 H(1) -0.00003 -0.13521 -0.04825 -0.04510 3 H(1) 0.00000 0.01840 0.00657 0.00614 4 H(1) 0.00038 1.67647 0.59821 0.55921 5 C(13) 0.00292 3.28055 1.17058 1.09427 6 H(1) 0.00182 8.14766 2.90729 2.71777 7 C(13) 0.00307 3.45639 1.23333 1.15293 8 H(1) 0.00186 8.31187 2.96588 2.77254 9 C(13) -0.00166 -1.86434 -0.66524 -0.62188 10 H(1) 0.00052 2.31325 0.82543 0.77162 11 H(1) 0.00017 0.74331 0.26523 0.24794 12 C(13) -0.00021 -0.23213 -0.08283 -0.07743 13 H(1) 0.00005 0.24563 0.08765 0.08193 14 H(1) -0.00004 -0.17179 -0.06130 -0.05730 15 H(1) 0.00002 0.10728 0.03828 0.03578 16 O(17) 0.02168 -13.14211 -4.68943 -4.38374 17 O(17) -0.01471 8.91934 3.18264 2.97517 18 H(1) -0.02919 -130.46929 -46.55469 -43.51987 19 O(17) 0.02173 -13.17156 -4.69994 -4.39356 20 O(17) -0.01486 9.01092 3.21532 3.00572 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002201 0.001463 -0.003664 2 Atom -0.000033 0.001016 -0.000983 3 Atom 0.001357 0.000447 -0.001804 4 Atom -0.000498 0.003488 -0.002990 5 Atom 0.005153 0.004292 -0.009444 6 Atom 0.005510 -0.002295 -0.003215 7 Atom 0.005025 0.001289 -0.006314 8 Atom -0.001486 -0.000341 0.001827 9 Atom 0.002648 0.000934 -0.003582 10 Atom 0.005035 -0.002682 -0.002354 11 Atom 0.002180 -0.000851 -0.001329 12 Atom 0.003107 -0.001280 -0.001827 13 Atom 0.002095 -0.000860 -0.001234 14 Atom 0.001922 -0.000948 -0.000974 15 Atom 0.003243 -0.002356 -0.000887 16 Atom -0.365350 0.176717 0.188633 17 Atom -0.808836 0.376074 0.432762 18 Atom -0.048131 0.102245 -0.054114 19 Atom -0.247456 -0.083426 0.330882 20 Atom -0.616878 0.038594 0.578283 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002336 0.001542 0.000198 2 Atom -0.002545 0.002240 -0.002123 3 Atom -0.002387 0.000267 -0.000050 4 Atom -0.003776 0.000459 -0.000171 5 Atom -0.003931 -0.001215 0.001647 6 Atom -0.003476 -0.005608 0.003490 7 Atom -0.001414 0.006680 -0.002489 8 Atom -0.002845 0.006698 -0.004721 9 Atom -0.001620 0.001724 0.000309 10 Atom -0.000460 0.002509 0.000175 11 Atom -0.001658 0.001479 -0.000542 12 Atom -0.000974 -0.001336 0.000524 13 Atom -0.001235 -0.001267 0.000660 14 Atom -0.000329 -0.000555 0.000129 15 Atom 0.000072 -0.002963 0.000302 16 Atom 0.054615 0.036165 0.610285 17 Atom 0.323040 0.323411 1.288803 18 Atom 0.100062 0.056269 0.107026 19 Atom 0.215438 0.372127 0.448805 20 Atom 0.506646 0.629956 1.162422 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0042 -0.558 -0.199 -0.186 -0.2852 -0.1519 0.9464 1 C(13) Bbb -0.0002 -0.024 -0.009 -0.008 0.5658 0.7703 0.2941 Bcc 0.0043 0.582 0.208 0.194 0.7736 -0.6194 0.1337 Baa -0.0028 -1.494 -0.533 -0.498 -0.6103 0.0334 0.7915 2 H(1) Bbb -0.0019 -1.033 -0.369 -0.345 0.5423 0.7459 0.3867 Bcc 0.0047 2.527 0.902 0.843 -0.5774 0.6653 -0.4733 Baa -0.0019 -0.995 -0.355 -0.332 -0.2636 -0.2518 0.9312 3 H(1) Bbb -0.0015 -0.788 -0.281 -0.263 0.5805 0.7296 0.3616 Bcc 0.0033 1.783 0.636 0.595 0.7705 -0.6358 0.0461 Baa -0.0032 -1.716 -0.612 -0.572 -0.5039 -0.2628 0.8228 4 H(1) Bbb -0.0026 -1.369 -0.488 -0.457 0.6918 0.4476 0.5666 Bcc 0.0058 3.085 1.101 1.029 -0.5172 0.8548 -0.0437 Baa -0.0097 -1.299 -0.463 -0.433 0.0544 -0.1018 0.9933 5 C(13) Bbb 0.0008 0.105 0.038 0.035 0.6743 0.7374 0.0387 Bcc 0.0089 1.194 0.426 0.398 0.7365 -0.6677 -0.1087 Baa -0.0068 -3.629 -1.295 -1.210 0.2573 -0.4598 0.8499 6 H(1) Bbb -0.0032 -1.725 -0.616 -0.575 0.5069 0.8130 0.2864 Bcc 0.0100 5.354 1.910 1.786 0.8227 -0.3572 -0.4423 Baa -0.0097 -1.297 -0.463 -0.433 -0.3966 0.1544 0.9049 7 C(13) Bbb 0.0008 0.110 0.039 0.037 0.3370 0.9414 -0.0130 Bcc 0.0088 1.188 0.424 0.396 0.8539 -0.2998 0.4254 Baa -0.0068 -3.645 -1.301 -1.216 0.7398 -0.1523 -0.6553 8 H(1) Bbb -0.0031 -1.678 -0.599 -0.560 0.4152 0.8698 0.2665 Bcc 0.0100 5.324 1.900 1.776 0.5294 -0.4693 0.7068 Baa -0.0041 -0.554 -0.198 -0.185 -0.2765 -0.1464 0.9498 9 C(13) Bbb 0.0003 0.035 0.013 0.012 0.4108 0.8755 0.2545 Bcc 0.0039 0.519 0.185 0.173 0.8688 -0.4606 0.1820 Baa -0.0033 -1.751 -0.625 -0.584 -0.2796 -0.4604 0.8426 10 H(1) Bbb -0.0025 -1.357 -0.484 -0.453 -0.0960 0.8866 0.4526 Bcc 0.0058 3.108 1.109 1.037 0.9553 -0.0457 0.2921 Baa -0.0019 -1.002 -0.358 -0.334 -0.3952 -0.1609 0.9044 11 H(1) Bbb -0.0016 -0.828 -0.295 -0.276 0.2906 0.9121 0.2892 Bcc 0.0034 1.830 0.653 0.610 0.8714 -0.3771 0.3137 Baa -0.0023 -0.303 -0.108 -0.101 0.1723 -0.3261 0.9295 12 C(13) Bbb -0.0014 -0.191 -0.068 -0.064 0.2784 0.9213 0.2716 Bcc 0.0037 0.494 0.176 0.165 0.9449 -0.2120 -0.2495 Baa -0.0018 -0.947 -0.338 -0.316 0.1514 -0.4355 0.8873 13 H(1) Bbb -0.0012 -0.662 -0.236 -0.221 0.4365 0.8349 0.3353 Bcc 0.0030 1.609 0.574 0.537 0.8869 -0.3366 -0.3165 Baa -0.0011 -0.593 -0.212 -0.198 0.1092 -0.4701 0.8758 14 H(1) Bbb -0.0010 -0.508 -0.181 -0.170 0.1865 0.8751 0.4465 Bcc 0.0021 1.102 0.393 0.367 0.9764 -0.1146 -0.1833 Baa -0.0027 -1.440 -0.514 -0.480 0.3414 -0.6608 0.6685 15 H(1) Bbb -0.0021 -1.116 -0.398 -0.372 0.3131 0.7505 0.5820 Bcc 0.0048 2.556 0.912 0.853 0.8863 -0.0106 -0.4631 Baa -0.4305 31.153 11.116 10.391 -0.2112 0.7023 -0.6799 16 O(17) Bbb -0.3660 26.484 9.450 8.834 0.9759 0.1123 -0.1872 Bcc 0.7965 -57.636 -20.566 -19.225 0.0551 0.7030 0.7090 Baa -0.8925 64.582 23.045 21.542 0.8447 -0.4718 0.2527 17 O(17) Bbb -0.8819 63.813 22.770 21.286 -0.5061 -0.5504 0.6641 Bcc 1.7744 -128.395 -45.815 -42.828 0.1742 0.6888 0.7037 Baa -0.1103 -58.853 -21.000 -19.631 -0.3486 -0.2854 0.8927 18 H(1) Bbb -0.0977 -52.117 -18.597 -17.384 0.8434 -0.5110 0.1660 Bcc 0.2080 110.970 39.597 37.016 0.4088 0.8108 0.4189 Baa -0.4297 31.095 11.095 10.372 0.8866 0.0450 -0.4603 19 O(17) Bbb -0.3654 26.437 9.433 8.818 -0.2622 0.8689 -0.4199 Bcc 0.7951 -57.532 -20.529 -19.191 0.3811 0.4930 0.7821 Baa -0.8928 64.600 23.051 21.548 0.8189 -0.5658 0.0965 20 O(17) Bbb -0.8822 63.837 22.779 21.294 -0.4764 -0.5762 0.6641 Bcc 1.7750 -128.437 -45.830 -42.842 0.3202 0.5898 0.7414 --------------------------------------------------------------------------------- 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 ----2681.7437 -5.6596 -0.0014 -0.0009 -0.0008 4.8304 Low frequencies --- 8.6070 94.3404 108.3067 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.5133651 25.4695455 6.7121455 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 -- -2681.7437 94.3404 108.3038 Red. masses -- 1.1292 4.3259 2.4340 Frc consts -- 4.7848 0.0227 0.0168 IR Inten -- 8289.1577 0.1235 0.5155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.00 0.22 -0.08 -0.07 0.07 2 1 0.00 0.00 0.00 -0.23 0.09 0.21 -0.02 0.00 0.09 3 1 -0.01 0.01 0.00 -0.04 -0.05 0.39 -0.11 -0.15 0.01 4 1 0.01 -0.01 0.00 -0.03 -0.02 0.21 -0.17 -0.05 0.15 5 6 0.02 0.00 0.00 0.04 -0.02 0.05 -0.02 -0.06 0.03 6 1 -0.01 0.00 0.01 0.17 -0.10 0.07 -0.02 -0.10 0.03 7 6 -0.01 0.02 0.00 0.03 -0.01 0.06 0.01 -0.05 0.00 8 1 0.01 -0.01 0.01 0.12 -0.06 0.09 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.02 0.02 -0.10 0.01 -0.07 0.01 10 1 -0.02 0.00 0.00 0.05 0.05 -0.16 0.04 -0.20 0.22 11 1 0.01 0.00 0.00 0.12 0.06 -0.12 0.01 -0.22 -0.20 12 6 0.00 0.00 0.00 -0.13 -0.01 -0.17 -0.03 0.27 -0.02 13 1 0.00 0.00 0.00 -0.04 -0.07 -0.07 -0.12 0.42 -0.28 14 1 0.00 0.00 0.00 -0.15 0.16 -0.31 -0.01 0.17 0.00 15 1 0.00 0.00 0.00 -0.32 -0.12 -0.19 0.02 0.48 0.22 16 8 -0.02 0.02 -0.02 0.01 0.02 -0.13 -0.03 0.01 0.03 17 8 0.01 -0.05 0.01 0.15 0.06 -0.20 0.01 0.00 -0.01 18 1 0.41 0.81 0.40 0.03 0.01 -0.06 0.04 0.01 -0.04 19 8 0.03 -0.01 -0.01 -0.01 0.01 0.16 0.06 -0.06 -0.04 20 8 -0.05 -0.02 0.00 -0.04 -0.08 0.12 0.06 0.01 -0.06 4 5 6 A A A Frequencies -- 180.0016 198.7436 222.2482 Red. masses -- 4.2342 1.2486 1.3949 Frc consts -- 0.0808 0.0291 0.0406 IR Inten -- 0.0162 0.1375 0.6054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.15 0.06 0.06 0.04 0.05 0.01 0.01 2 1 -0.23 0.18 0.15 0.47 0.25 0.09 0.37 0.15 0.06 3 1 -0.05 -0.05 0.32 -0.05 -0.07 -0.35 -0.03 -0.09 -0.29 4 1 -0.03 -0.06 0.21 -0.19 0.02 0.39 -0.14 -0.02 0.28 5 6 0.01 -0.05 -0.09 -0.01 0.02 -0.01 0.00 -0.02 -0.02 6 1 0.08 -0.19 -0.10 -0.01 -0.01 -0.01 0.03 -0.03 -0.02 7 6 0.00 -0.01 -0.16 -0.02 0.02 -0.02 -0.03 -0.02 -0.01 8 1 -0.01 0.00 -0.16 0.00 0.00 -0.01 -0.08 -0.01 -0.02 9 6 0.00 0.06 -0.05 -0.01 -0.05 -0.01 -0.04 -0.02 0.04 10 1 -0.10 0.08 -0.04 0.05 -0.09 0.03 -0.06 -0.02 0.05 11 1 -0.03 0.10 0.02 -0.07 -0.11 -0.05 -0.02 -0.02 0.02 12 6 0.23 0.04 0.04 0.01 -0.04 0.00 -0.07 0.01 0.02 13 1 0.27 0.05 0.01 -0.25 0.08 -0.14 0.29 -0.13 0.18 14 1 0.22 0.00 0.23 0.06 -0.36 0.05 -0.14 0.45 -0.05 15 1 0.37 0.06 -0.03 0.26 0.17 0.09 -0.41 -0.25 -0.08 16 8 -0.01 -0.06 -0.13 -0.01 -0.01 -0.02 0.00 -0.04 -0.05 17 8 -0.05 0.10 0.10 0.01 -0.01 -0.03 0.01 0.05 0.03 18 1 -0.09 0.01 0.24 -0.01 -0.01 -0.01 0.02 0.02 0.07 19 8 -0.10 -0.05 -0.15 -0.02 0.04 0.03 0.02 -0.02 -0.04 20 8 0.01 -0.03 0.21 -0.03 -0.02 0.02 0.05 0.05 0.01 7 8 9 A A A Frequencies -- 249.0890 296.8037 357.0783 Red. masses -- 2.2497 4.1461 2.8236 Frc consts -- 0.0822 0.2152 0.2121 IR Inten -- 1.3762 1.6920 0.5814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.03 -0.02 -0.16 -0.09 0.16 0.13 0.02 2 1 0.20 0.08 0.01 0.27 -0.25 -0.07 0.02 0.04 0.00 3 1 -0.16 -0.17 -0.30 -0.09 -0.26 -0.39 0.23 0.45 0.19 4 1 -0.32 0.03 0.18 -0.24 -0.04 -0.03 0.50 -0.03 -0.11 5 6 -0.03 0.02 0.01 0.04 -0.06 0.09 -0.06 0.03 0.02 6 1 -0.09 0.00 -0.01 0.00 -0.03 0.09 -0.12 0.01 0.01 7 6 0.05 -0.01 -0.02 0.00 -0.01 0.02 -0.01 -0.01 -0.04 8 1 0.11 -0.05 0.00 -0.03 0.09 0.01 -0.03 0.05 -0.04 9 6 0.06 0.02 -0.04 -0.03 0.14 0.03 -0.01 -0.16 0.01 10 1 0.01 0.04 -0.04 -0.10 0.23 -0.09 0.09 -0.26 0.15 11 1 0.06 0.04 -0.02 0.03 0.23 0.12 -0.10 -0.27 -0.09 12 6 0.16 0.03 0.00 -0.06 -0.02 0.02 -0.01 0.00 0.01 13 1 0.52 -0.10 0.12 -0.29 0.01 0.05 0.15 0.00 -0.04 14 1 0.11 0.39 0.07 -0.02 -0.26 -0.01 -0.03 0.18 0.01 15 1 -0.03 -0.20 -0.15 0.09 0.06 0.02 -0.14 -0.04 0.06 16 8 -0.03 0.10 0.10 0.04 0.13 0.10 -0.06 0.12 0.09 17 8 -0.04 -0.05 -0.07 0.20 0.10 -0.06 0.02 0.05 -0.09 18 1 -0.03 -0.01 -0.14 -0.09 0.08 0.07 -0.05 0.05 -0.05 19 8 -0.01 0.01 0.07 -0.13 -0.13 -0.17 -0.04 -0.06 -0.10 20 8 -0.05 -0.10 -0.02 -0.03 0.00 0.09 0.00 -0.10 0.07 10 11 12 A A A Frequencies -- 362.7337 382.8147 415.0482 Red. masses -- 4.5518 2.7362 3.5708 Frc consts -- 0.3529 0.2363 0.3624 IR Inten -- 3.1528 1.0359 6.3899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.10 -0.01 0.08 0.03 0.01 0.02 -0.02 -0.03 2 1 -0.08 0.18 0.00 0.21 0.07 0.03 0.18 -0.33 -0.04 3 1 -0.15 -0.15 -0.07 0.09 0.25 -0.07 -0.01 0.09 -0.23 4 1 -0.34 0.20 0.07 0.23 -0.12 0.10 0.00 0.08 -0.20 5 6 0.09 0.16 -0.01 -0.09 -0.05 0.00 -0.06 0.06 0.27 6 1 0.16 0.23 0.01 -0.11 -0.04 0.00 0.10 0.22 0.30 7 6 0.11 0.09 0.07 0.01 -0.10 0.03 0.01 0.10 0.19 8 1 0.01 0.18 0.03 0.03 -0.13 0.03 0.18 0.35 0.25 9 6 0.11 0.03 0.14 0.00 0.16 0.00 0.06 -0.03 -0.06 10 1 0.19 0.02 0.11 -0.27 0.37 -0.23 0.20 -0.08 -0.03 11 1 0.09 -0.01 0.09 0.24 0.43 0.19 0.04 -0.08 -0.11 12 6 -0.14 -0.02 0.04 -0.01 0.02 0.01 0.11 0.01 -0.07 13 1 -0.34 -0.01 0.10 -0.18 0.03 0.04 0.22 0.01 -0.09 14 1 -0.12 -0.10 -0.24 0.02 -0.17 -0.01 0.10 0.09 0.04 15 1 -0.25 0.00 0.13 0.12 0.07 -0.02 0.12 0.00 -0.09 16 8 0.08 0.05 -0.08 -0.14 0.01 -0.02 -0.13 -0.14 -0.12 17 8 -0.18 -0.05 0.01 -0.10 0.05 -0.04 -0.03 0.03 -0.03 18 1 -0.03 -0.06 -0.11 0.06 0.05 -0.06 -0.01 -0.03 0.05 19 8 0.04 -0.06 -0.15 0.10 -0.11 0.05 -0.03 -0.03 -0.08 20 8 0.07 -0.23 0.05 0.11 -0.05 -0.02 0.01 0.03 0.01 13 14 15 A A A Frequencies -- 461.0012 560.9186 619.2704 Red. masses -- 7.2601 4.0881 3.6031 Frc consts -- 0.9091 0.7578 0.8141 IR Inten -- 2.7757 8.7871 1.1523 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.06 -0.13 0.26 -0.06 -0.07 0.11 -0.04 2 1 0.09 0.10 0.07 -0.20 0.38 -0.05 -0.08 0.27 -0.03 3 1 0.11 -0.03 0.09 -0.13 0.13 0.01 -0.05 0.17 0.02 4 1 0.12 -0.06 0.13 -0.22 0.28 0.02 0.01 -0.01 0.09 5 6 0.18 0.01 -0.03 -0.04 0.14 -0.02 -0.10 -0.02 -0.08 6 1 0.35 0.11 0.01 -0.05 0.34 0.00 -0.27 0.00 -0.10 7 6 0.05 -0.16 0.17 -0.09 -0.08 0.10 0.11 -0.05 -0.03 8 1 0.12 -0.30 0.19 -0.03 -0.11 0.12 0.11 -0.12 -0.03 9 6 0.10 -0.07 -0.02 -0.13 -0.02 -0.08 0.28 0.01 0.12 10 1 0.14 -0.10 0.00 -0.22 0.06 -0.17 0.23 0.03 0.12 11 1 0.16 -0.09 -0.09 0.00 0.10 -0.02 0.29 0.01 0.12 12 6 0.06 -0.02 -0.06 0.03 0.01 -0.04 0.02 0.00 0.01 13 1 0.07 0.01 -0.12 0.17 0.02 -0.11 -0.23 -0.01 0.10 14 1 0.06 -0.02 -0.05 0.01 0.02 0.25 0.04 -0.02 -0.45 15 1 0.06 0.03 -0.01 0.18 0.04 -0.10 -0.25 -0.03 0.17 16 8 0.13 0.19 -0.11 0.08 -0.07 0.03 -0.10 -0.11 0.03 17 8 -0.20 0.14 0.09 0.17 -0.05 0.05 0.10 -0.02 -0.02 18 1 -0.26 0.15 -0.02 0.02 -0.04 0.10 -0.06 -0.03 0.16 19 8 -0.17 -0.26 0.09 0.01 -0.20 0.01 -0.09 -0.04 -0.01 20 8 -0.19 0.14 -0.17 0.06 0.00 -0.03 -0.09 0.11 0.00 16 17 18 A A A Frequencies -- 690.4219 779.4545 873.4116 Red. masses -- 14.4437 1.2789 1.9153 Frc consts -- 4.0566 0.4578 0.8609 IR Inten -- 1.4033 0.2882 1.5236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.08 0.08 0.04 2 1 0.04 -0.06 0.00 -0.03 0.05 0.00 0.23 -0.40 0.03 3 1 -0.01 0.10 -0.05 0.02 -0.04 0.05 -0.13 0.44 -0.34 4 1 0.07 -0.05 -0.02 0.02 -0.02 0.02 0.07 0.15 -0.26 5 6 -0.09 -0.04 0.00 0.01 -0.01 -0.03 -0.08 -0.01 0.11 6 1 -0.07 -0.09 0.00 -0.05 0.00 -0.03 0.12 -0.34 0.10 7 6 0.01 0.08 -0.04 0.00 0.04 0.00 0.05 -0.06 -0.12 8 1 0.04 0.06 -0.03 0.01 -0.04 0.01 0.20 -0.08 -0.07 9 6 0.03 0.02 0.02 -0.02 0.11 -0.01 0.00 0.01 -0.04 10 1 0.10 -0.03 0.09 0.22 -0.21 0.44 -0.11 -0.04 0.11 11 1 -0.06 -0.05 -0.02 -0.18 -0.28 -0.42 -0.03 -0.04 -0.08 12 6 0.00 0.00 0.01 -0.01 0.03 0.00 -0.02 0.02 0.06 13 1 -0.06 -0.02 0.07 -0.10 -0.16 0.38 -0.12 -0.04 0.19 14 1 0.01 -0.01 -0.08 0.02 -0.17 0.01 0.00 -0.06 -0.04 15 1 -0.05 -0.03 0.00 0.14 -0.17 -0.35 -0.04 -0.06 -0.01 16 8 -0.05 -0.08 -0.07 -0.03 -0.01 0.01 0.11 0.03 -0.06 17 8 0.26 0.46 0.38 0.00 0.00 -0.01 -0.01 -0.03 0.02 18 1 0.08 -0.05 0.02 0.00 0.01 0.01 -0.02 0.00 0.02 19 8 0.02 0.09 0.06 0.00 -0.06 0.03 0.00 -0.01 0.03 20 8 -0.19 -0.50 -0.37 0.02 0.01 0.00 -0.01 0.02 0.00 19 20 21 A A A Frequencies -- 895.8011 928.4559 969.1403 Red. masses -- 2.5660 2.1129 2.0828 Frc consts -- 1.2132 1.0731 1.1526 IR Inten -- 4.6598 10.4720 24.9966 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 0.02 -0.01 -0.03 -0.03 -0.05 -0.07 -0.01 2 1 -0.15 -0.17 -0.02 -0.02 0.26 -0.01 0.09 0.10 0.01 3 1 0.03 -0.45 0.05 0.03 0.06 0.10 -0.01 0.22 -0.01 4 1 -0.31 0.46 -0.23 0.11 -0.24 0.19 0.20 -0.33 0.15 5 6 0.16 0.06 0.05 -0.03 -0.01 -0.01 -0.06 -0.01 -0.04 6 1 0.00 -0.10 0.02 -0.08 0.21 0.00 -0.08 -0.01 -0.05 7 6 0.07 0.04 -0.16 0.17 -0.04 0.04 -0.01 0.20 -0.04 8 1 0.29 -0.11 -0.09 0.45 0.06 0.13 0.19 0.16 0.03 9 6 -0.02 -0.01 -0.07 -0.01 -0.02 -0.14 0.00 0.05 -0.04 10 1 -0.06 0.02 -0.12 0.02 -0.02 -0.15 0.33 0.01 -0.14 11 1 -0.18 0.01 0.07 0.14 0.00 -0.21 -0.42 -0.03 0.15 12 6 -0.04 -0.02 0.09 -0.12 0.00 0.14 0.01 -0.05 0.04 13 1 -0.03 0.04 -0.02 0.08 -0.03 0.15 0.03 0.10 -0.25 14 1 -0.06 0.07 0.06 -0.14 -0.01 0.53 -0.02 0.18 -0.06 15 1 -0.12 0.05 0.23 0.11 0.02 0.01 -0.17 0.10 0.35 16 8 -0.13 -0.06 0.04 0.00 -0.01 -0.01 0.04 0.01 -0.02 17 8 -0.01 0.04 -0.02 0.00 0.00 0.00 0.01 -0.02 0.01 18 1 -0.02 -0.01 0.04 -0.02 -0.02 0.07 -0.03 -0.01 -0.01 19 8 -0.01 -0.09 0.06 -0.01 0.05 -0.04 0.00 -0.13 0.08 20 8 0.00 0.02 -0.02 -0.03 0.01 0.00 0.04 0.01 -0.01 22 23 24 A A A Frequencies -- 1023.3855 1058.3541 1085.2912 Red. masses -- 1.4143 1.1432 2.4114 Frc consts -- 0.8727 0.7545 1.6735 IR Inten -- 10.9545 59.7433 20.2461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 0.01 -0.01 0.00 -0.02 -0.09 0.07 -0.07 2 1 0.08 -0.12 0.00 -0.01 0.08 -0.01 0.03 0.31 -0.04 3 1 -0.07 0.20 -0.17 0.00 0.02 0.02 -0.05 0.34 -0.05 4 1 0.02 0.10 -0.14 0.02 -0.04 0.03 0.11 -0.13 0.06 5 6 0.07 -0.08 -0.05 0.02 -0.01 0.01 0.16 -0.12 0.04 6 1 0.11 -0.38 -0.07 0.01 0.02 0.01 0.22 -0.12 0.06 7 6 0.00 0.04 0.04 0.00 0.00 -0.01 0.14 -0.04 0.04 8 1 -0.29 -0.07 -0.06 0.05 0.01 0.01 0.30 0.02 0.09 9 6 0.05 0.03 0.03 0.00 -0.01 -0.02 -0.15 0.03 0.07 10 1 0.37 0.02 -0.14 -0.07 0.00 0.01 -0.20 -0.05 0.24 11 1 0.15 -0.01 -0.09 0.00 0.00 -0.01 -0.47 -0.04 0.21 12 6 -0.08 -0.03 -0.02 0.01 0.01 0.02 0.05 -0.02 -0.08 13 1 0.27 0.01 -0.20 -0.06 -0.01 0.06 -0.01 0.04 -0.18 14 1 -0.11 0.06 0.46 0.02 -0.02 -0.07 0.04 0.04 -0.21 15 1 0.19 0.09 -0.05 -0.04 -0.02 0.01 -0.05 0.00 0.01 16 8 -0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.05 -0.02 0.03 17 8 0.00 0.00 0.00 0.02 -0.01 0.05 -0.02 0.02 -0.02 18 1 0.04 0.02 -0.13 0.31 0.21 -0.90 -0.02 -0.05 0.09 19 8 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.01 0.04 -0.02 20 8 -0.01 0.00 0.01 -0.04 0.02 0.04 -0.02 0.00 0.00 25 26 27 A A A Frequencies -- 1123.4712 1132.6680 1135.6750 Red. masses -- 3.0268 3.4406 4.3324 Frc consts -- 2.2509 2.6007 3.2922 IR Inten -- 2.5938 17.1056 12.0710 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.04 0.06 0.02 -0.01 -0.05 0.03 -0.08 2 1 0.11 -0.13 0.05 -0.18 0.01 -0.03 -0.05 0.31 -0.06 3 1 0.01 0.01 0.02 0.04 -0.25 0.07 -0.01 0.15 0.04 4 1 0.10 -0.15 0.05 -0.18 0.18 0.01 0.01 -0.09 0.08 5 6 -0.03 0.14 0.01 -0.16 -0.02 0.03 0.07 -0.10 0.05 6 1 -0.19 0.24 -0.01 -0.26 -0.10 0.01 0.20 -0.14 0.07 7 6 0.11 0.05 -0.12 0.07 -0.05 0.00 -0.15 0.09 -0.01 8 1 0.08 -0.02 -0.13 0.09 -0.08 0.00 -0.16 0.31 -0.01 9 6 -0.03 -0.03 0.18 -0.02 0.07 0.07 0.05 -0.07 -0.09 10 1 -0.24 0.05 0.14 0.18 -0.01 0.12 -0.08 0.03 -0.21 11 1 0.00 0.03 0.23 -0.23 -0.05 0.06 0.29 0.06 -0.08 12 6 -0.07 0.01 -0.14 -0.02 -0.05 -0.06 0.02 0.06 0.08 13 1 0.26 -0.05 -0.13 0.16 0.03 -0.27 -0.18 -0.03 0.31 14 1 -0.07 -0.05 0.35 -0.05 0.12 0.16 0.05 -0.12 -0.15 15 1 0.31 0.04 -0.37 0.08 0.08 0.04 -0.08 -0.09 -0.04 16 8 -0.02 0.01 -0.03 0.19 -0.16 0.10 0.08 -0.09 0.10 17 8 0.03 -0.02 0.02 -0.11 0.15 -0.11 -0.08 0.11 -0.09 18 1 -0.15 -0.19 -0.02 0.24 0.44 -0.23 -0.22 -0.15 0.16 19 8 0.13 -0.08 0.00 -0.02 0.00 -0.01 0.25 -0.08 -0.03 20 8 -0.14 0.04 0.03 0.00 0.00 0.00 -0.20 0.02 0.06 28 29 30 A A A Frequencies -- 1164.8543 1173.3577 1191.2229 Red. masses -- 2.8690 2.6061 1.8560 Frc consts -- 2.2937 2.1140 1.5517 IR Inten -- 23.4244 8.5841 3.1042 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.07 0.08 0.07 -0.13 -0.04 -0.04 -0.01 2 1 -0.06 -0.31 0.03 -0.35 0.47 -0.14 0.10 0.09 0.02 3 1 0.00 -0.25 -0.09 0.11 -0.28 0.24 -0.01 0.18 0.04 4 1 -0.13 0.29 -0.16 -0.25 0.12 0.16 0.10 -0.17 0.07 5 6 -0.09 -0.03 -0.11 -0.08 -0.15 0.18 0.07 0.08 0.10 6 1 -0.09 -0.11 -0.12 -0.02 -0.19 0.18 0.06 0.48 0.14 7 6 0.02 -0.07 0.14 -0.03 -0.02 -0.08 -0.05 -0.13 -0.09 8 1 0.15 -0.14 0.18 -0.02 0.24 -0.06 -0.38 -0.25 -0.20 9 6 -0.05 0.11 -0.05 0.04 0.04 0.05 0.03 0.11 -0.03 10 1 0.22 -0.05 0.08 0.14 0.01 0.05 0.24 -0.03 0.11 11 1 -0.32 -0.07 -0.11 0.00 -0.03 -0.01 -0.06 -0.10 -0.25 12 6 0.05 -0.06 0.03 -0.03 -0.02 -0.02 0.00 -0.08 0.03 13 1 -0.06 0.07 -0.19 0.12 0.00 -0.12 0.05 0.06 -0.23 14 1 0.02 0.15 -0.16 -0.05 0.05 0.16 -0.04 0.16 0.02 15 1 -0.16 0.04 0.30 0.08 0.05 -0.01 -0.07 0.09 0.28 16 8 -0.02 0.06 -0.04 0.01 0.11 -0.10 -0.01 -0.02 0.01 17 8 0.03 -0.04 0.04 0.02 -0.06 0.05 0.00 0.01 0.00 18 1 -0.14 -0.20 0.01 -0.09 -0.12 0.06 0.00 -0.03 0.01 19 8 0.16 0.00 -0.09 0.02 0.00 0.03 0.03 0.02 -0.01 20 8 -0.13 0.02 0.05 -0.01 0.01 0.00 -0.02 0.00 0.01 31 32 33 A A A Frequencies -- 1300.2478 1318.0175 1336.7436 Red. masses -- 1.2965 1.2336 1.3116 Frc consts -- 1.2915 1.2626 1.3809 IR Inten -- 0.4154 1.1134 2.5099 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.04 0.00 0.02 0.04 0.00 0.02 0.04 2 1 0.00 -0.07 0.02 -0.03 -0.07 0.03 -0.01 -0.04 0.03 3 1 -0.04 0.01 -0.11 -0.04 0.02 -0.12 -0.04 0.04 -0.11 4 1 0.01 0.07 -0.09 -0.02 0.10 -0.09 -0.01 0.11 -0.12 5 6 0.00 -0.05 -0.07 0.00 -0.08 -0.02 0.03 -0.07 -0.01 6 1 0.31 0.30 0.01 0.12 0.51 0.05 -0.47 0.27 -0.05 7 6 -0.08 -0.01 -0.04 -0.03 -0.06 -0.03 0.11 0.00 0.01 8 1 0.43 0.48 0.13 0.07 0.13 0.00 -0.48 0.55 -0.17 9 6 0.04 0.04 0.03 0.03 -0.02 0.00 -0.05 0.00 -0.02 10 1 -0.26 -0.01 0.29 0.39 0.03 -0.29 -0.09 -0.01 0.01 11 1 0.24 -0.03 -0.19 -0.43 0.00 0.35 0.12 0.00 -0.14 12 6 -0.02 -0.06 -0.01 -0.03 0.07 0.00 0.03 -0.01 0.01 13 1 0.12 0.01 -0.19 0.03 -0.04 0.18 -0.10 0.02 0.00 14 1 -0.04 0.07 0.03 0.01 -0.13 0.02 0.02 0.04 -0.02 15 1 0.06 0.07 0.10 0.07 -0.03 -0.19 -0.08 -0.03 0.06 16 8 -0.01 0.00 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.01 0.02 -0.02 0.02 0.02 -0.02 0.01 0.01 0.00 19 8 -0.01 0.00 0.02 0.00 0.01 0.00 -0.01 -0.02 0.04 20 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 34 35 36 A A A Frequencies -- 1363.0188 1388.9813 1422.6492 Red. masses -- 1.2999 1.4708 1.3708 Frc consts -- 1.4229 1.6718 1.6347 IR Inten -- 6.5527 2.4752 8.0525 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.01 0.00 0.00 0.05 -0.13 0.03 2 1 0.01 -0.07 -0.03 0.05 0.00 0.01 -0.19 0.47 0.04 3 1 0.02 -0.15 0.08 -0.01 0.01 0.01 0.06 0.51 -0.17 4 1 0.05 -0.11 0.11 0.02 0.00 -0.02 -0.33 0.27 -0.22 5 6 -0.07 0.08 -0.03 0.04 0.00 0.00 0.01 0.08 -0.01 6 1 0.69 -0.22 0.05 -0.29 -0.09 -0.05 -0.04 -0.26 -0.05 7 6 0.08 -0.05 0.01 -0.04 -0.01 0.05 -0.01 -0.05 0.01 8 1 -0.38 0.41 -0.14 -0.13 0.04 0.03 0.03 0.23 0.03 9 6 0.01 0.01 -0.03 0.15 0.01 -0.09 0.01 0.01 -0.01 10 1 -0.05 0.00 0.01 -0.48 -0.04 0.35 0.08 -0.03 0.01 11 1 -0.20 -0.03 0.06 -0.45 -0.01 0.31 -0.07 0.02 0.07 12 6 0.00 0.01 0.00 -0.04 -0.01 -0.05 -0.01 0.01 0.03 13 1 0.00 -0.02 0.06 0.04 -0.12 0.16 0.06 0.05 -0.09 14 1 0.00 -0.03 0.02 -0.06 0.01 0.30 0.00 -0.03 -0.10 15 1 -0.03 0.02 0.04 -0.01 0.15 0.15 0.07 -0.05 -0.11 16 8 -0.02 -0.01 0.03 0.01 0.00 -0.01 -0.01 0.00 0.00 17 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.03 0.04 0.00 0.01 -0.02 0.01 0.03 -0.01 0.01 19 8 0.00 -0.02 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 20 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1425.6714 1430.5276 1486.3647 Red. masses -- 1.3779 1.2729 1.0650 Frc consts -- 1.6501 1.5347 1.3862 IR Inten -- 20.2011 6.4581 12.7310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.03 -0.01 0.03 -0.01 -0.01 0.00 -0.03 2 1 0.28 -0.13 0.00 -0.01 -0.10 -0.01 0.32 -0.15 0.01 3 1 0.00 -0.20 0.23 -0.02 -0.09 0.00 0.11 0.15 0.41 4 1 0.18 -0.16 0.05 0.06 -0.06 0.06 -0.26 0.13 0.05 5 6 0.06 0.08 0.00 0.00 -0.02 0.01 -0.01 -0.02 -0.01 6 1 -0.38 -0.36 -0.10 -0.06 0.03 0.00 0.04 0.08 0.00 7 6 -0.06 -0.11 -0.01 0.01 0.02 0.02 0.00 0.01 -0.01 8 1 0.24 0.50 0.10 -0.14 -0.05 -0.03 -0.01 0.02 -0.01 9 6 -0.01 0.01 0.03 0.04 0.00 -0.04 -0.03 -0.01 -0.05 10 1 0.26 0.03 -0.15 -0.19 0.00 0.08 0.23 -0.29 0.36 11 1 -0.06 -0.04 0.00 -0.12 -0.02 0.05 0.20 0.37 0.32 12 6 0.00 0.01 0.01 -0.07 -0.01 0.12 0.00 0.00 0.01 13 1 0.02 0.02 -0.01 0.28 0.19 -0.39 -0.07 0.04 -0.05 14 1 0.01 0.00 -0.06 -0.03 0.02 -0.52 -0.01 0.06 0.03 15 1 0.05 -0.02 -0.07 0.40 -0.13 -0.38 0.02 -0.05 -0.06 16 8 0.00 0.00 -0.01 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 0.04 -0.02 0.00 0.00 0.00 0.00 -0.04 0.03 -0.01 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1498.9499 1502.4219 1508.1350 Red. masses -- 1.0389 1.0642 1.0410 Frc consts -- 1.3752 1.4153 1.3951 IR Inten -- 86.5985 6.0317 5.1528 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 -0.02 0.00 0.03 2 1 -0.09 -0.09 -0.02 0.50 0.26 0.07 0.01 0.36 0.05 3 1 0.00 0.04 -0.03 0.06 -0.06 0.37 -0.10 -0.35 -0.23 4 1 -0.04 -0.03 0.11 -0.03 0.21 -0.38 0.38 -0.04 -0.36 5 6 0.00 0.00 0.00 -0.03 -0.03 -0.01 -0.01 0.01 0.01 6 1 0.00 0.01 0.00 0.07 0.06 0.02 0.05 -0.04 0.02 7 6 0.00 0.00 0.00 0.02 0.02 0.01 0.00 0.00 -0.01 8 1 0.01 0.00 0.00 -0.03 -0.07 -0.01 -0.01 -0.02 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.02 10 1 0.02 -0.03 0.03 -0.12 0.13 -0.18 0.12 -0.14 0.16 11 1 0.03 0.04 0.03 -0.07 -0.17 -0.16 0.08 0.18 0.19 12 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.02 0.00 13 1 -0.01 0.01 -0.01 0.10 -0.11 0.17 -0.32 0.06 -0.03 14 1 0.00 -0.01 0.02 -0.01 0.08 -0.17 -0.05 0.31 0.08 15 1 -0.02 -0.02 -0.01 0.18 0.19 0.11 0.13 -0.06 -0.15 16 8 0.00 0.02 0.00 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 0.82 -0.50 0.16 0.15 -0.09 0.03 0.06 -0.03 0.01 19 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1512.5942 1514.6906 3056.5874 Red. masses -- 1.0415 1.0646 1.0540 Frc consts -- 1.4039 1.4391 5.8018 IR Inten -- 11.3025 4.8918 12.5344 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 2 1 -0.11 -0.20 -0.03 -0.18 -0.01 -0.02 0.00 0.00 -0.02 3 1 0.04 0.20 0.03 -0.04 -0.04 -0.19 -0.03 0.00 0.01 4 1 -0.18 -0.01 0.23 0.08 -0.08 0.06 0.02 0.02 0.01 5 6 0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.02 6 1 0.01 0.01 -0.01 -0.04 -0.04 0.00 0.03 0.02 -0.20 7 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 -0.04 8 1 0.02 0.03 0.01 -0.01 0.02 -0.01 -0.16 -0.01 0.50 9 6 0.01 -0.02 0.02 -0.05 -0.01 -0.02 0.01 0.00 0.02 10 1 -0.04 0.08 -0.14 0.17 -0.14 0.11 -0.05 -0.18 -0.10 11 1 -0.08 -0.11 -0.05 0.15 0.18 0.11 -0.06 0.14 -0.10 12 6 0.01 -0.04 -0.01 -0.04 -0.01 -0.02 0.01 -0.01 -0.04 13 1 -0.43 -0.04 0.17 0.34 -0.26 0.36 0.08 0.48 0.24 14 1 -0.09 0.60 -0.02 -0.01 0.01 -0.35 -0.37 -0.06 -0.03 15 1 0.40 0.12 -0.10 0.28 0.41 0.30 0.16 -0.30 0.23 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 -0.03 0.02 -0.01 -0.03 0.01 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 -- 3058.4131 3063.7159 3072.3369 Red. masses -- 1.0616 1.0374 1.0666 Frc consts -- 5.8506 5.7373 5.9321 IR Inten -- 3.2713 7.2764 19.0184 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.04 -0.03 0.00 0.00 -0.01 2 1 0.00 0.00 0.03 -0.07 -0.04 0.68 -0.01 -0.01 0.11 3 1 0.03 0.00 -0.01 0.48 -0.04 -0.12 0.03 0.00 -0.01 4 1 -0.01 -0.01 -0.01 -0.26 -0.37 -0.22 -0.03 -0.04 -0.02 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 6 1 0.02 0.01 -0.11 0.01 0.00 -0.04 0.04 0.03 -0.27 7 6 0.02 0.00 -0.05 0.00 0.00 0.01 0.01 0.00 -0.03 8 1 -0.21 -0.01 0.65 0.02 0.00 -0.07 -0.12 -0.01 0.35 9 6 0.01 0.00 0.02 0.00 0.00 0.01 -0.03 -0.01 -0.05 10 1 -0.05 -0.20 -0.10 -0.02 -0.06 -0.03 0.16 0.55 0.28 11 1 -0.09 0.19 -0.13 -0.04 0.07 -0.05 0.23 -0.46 0.32 12 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.01 0.00 0.00 13 1 -0.07 -0.37 -0.18 0.00 0.03 0.01 0.00 -0.03 -0.01 14 1 0.35 0.06 0.03 -0.02 0.00 0.00 -0.07 -0.01 -0.01 15 1 -0.13 0.24 -0.18 0.01 -0.03 0.02 -0.01 0.03 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3082.7313 3104.8846 3128.8434 Red. masses -- 1.0843 1.1020 1.1014 Frc consts -- 6.0714 6.2592 6.3528 IR Inten -- 20.9995 3.7837 30.0049 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 3 1 0.10 0.00 -0.02 0.02 0.00 -0.01 0.03 0.00 -0.01 4 1 -0.06 -0.08 -0.04 0.02 0.03 0.02 -0.01 -0.01 -0.01 5 6 0.01 0.01 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 6 1 -0.13 -0.08 0.90 0.01 0.01 -0.07 -0.01 0.00 0.05 7 6 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.09 0.00 0.29 0.01 0.00 -0.02 0.00 0.00 0.01 9 6 -0.01 -0.01 -0.01 0.01 -0.08 0.01 0.00 -0.03 0.00 10 1 0.03 0.12 0.06 0.16 0.52 0.29 0.07 0.25 0.14 11 1 0.03 -0.05 0.04 -0.26 0.50 -0.37 -0.07 0.14 -0.11 12 6 0.01 0.01 0.00 0.00 0.04 0.00 -0.05 -0.07 -0.02 13 1 0.00 0.00 0.00 -0.04 -0.24 -0.12 0.09 0.58 0.30 14 1 -0.11 -0.02 -0.01 -0.12 -0.01 -0.01 0.62 0.08 0.03 15 1 0.03 -0.06 0.04 0.11 -0.19 0.15 -0.10 0.14 -0.13 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -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 52 53 54 A A A Frequencies -- 3140.6036 3142.4659 3154.1543 Red. masses -- 1.1029 1.1014 1.1025 Frc consts -- 6.4092 6.4082 6.4624 IR Inten -- 17.3061 14.5379 8.4122 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 -0.03 -0.08 -0.08 -0.04 -0.01 2 1 -0.01 -0.01 0.07 -0.07 -0.05 0.70 -0.02 -0.01 -0.01 3 1 -0.07 0.01 0.02 -0.46 0.04 0.09 0.69 -0.07 -0.17 4 1 0.01 0.01 0.00 0.26 0.37 0.20 0.34 0.52 0.30 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.01 -0.02 -0.02 0.13 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 9 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 10 1 -0.02 -0.08 -0.04 0.01 0.02 0.01 -0.01 -0.02 -0.01 11 1 0.07 -0.14 0.11 -0.02 0.04 -0.03 0.02 -0.04 0.03 12 6 -0.07 0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.04 -0.15 -0.08 0.01 0.03 0.02 0.00 0.00 0.00 14 1 0.55 0.10 0.03 -0.03 -0.01 0.00 0.01 0.00 0.00 15 1 0.30 -0.56 0.44 -0.03 0.05 -0.04 0.01 -0.02 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 -- 875.731911277.700761845.43718 X 0.99989 -0.00756 -0.01272 Y 0.00737 0.99986 -0.01513 Z 0.01283 0.01503 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09890 0.06779 0.04693 Rotational constants (GHZ): 2.06084 1.41249 0.97795 1 imaginary frequencies ignored. Zero-point vibrational energy 423161.7 (Joules/Mol) 101.13807 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 135.73 155.82 258.98 285.95 319.77 (Kelvin) 358.38 427.03 513.76 521.89 550.78 597.16 663.28 807.04 890.99 993.36 1121.46 1256.64 1288.86 1335.84 1394.38 1472.42 1522.73 1561.49 1616.42 1629.65 1633.98 1675.96 1688.20 1713.90 1870.76 1896.33 1923.27 1961.08 1998.43 2046.87 2051.22 2058.21 2138.54 2156.65 2161.65 2169.87 2176.28 2179.30 4397.74 4400.37 4408.00 4420.40 4435.36 4467.23 4501.70 4518.62 4521.30 4538.12 Zero-point correction= 0.161174 (Hartree/Particle) Thermal correction to Energy= 0.170688 Thermal correction to Enthalpy= 0.171632 Thermal correction to Gibbs Free Energy= 0.126364 Sum of electronic and zero-point Energies= -497.670864 Sum of electronic and thermal Energies= -497.661350 Sum of electronic and thermal Enthalpies= -497.660406 Sum of electronic and thermal Free Energies= -497.705674 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.108 35.539 95.274 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.114 Vibrational 105.331 29.577 24.169 Vibration 1 0.603 1.953 3.568 Vibration 2 0.606 1.943 3.299 Vibration 3 0.629 1.867 2.328 Vibration 4 0.637 1.842 2.145 Vibration 5 0.648 1.807 1.941 Vibration 6 0.662 1.764 1.737 Vibration 7 0.690 1.680 1.435 Vibration 8 0.732 1.561 1.135 Vibration 9 0.737 1.549 1.110 Vibration 10 0.752 1.507 1.028 Vibration 11 0.778 1.438 0.909 Vibration 12 0.819 1.337 0.763 Vibration 13 0.917 1.116 0.522 Vibration 14 0.979 0.991 0.418 Q Log10(Q) Ln(Q) Total Bot 0.752929D-58 -58.123246 -133.833719 Total V=0 0.102657D+17 16.011387 36.867582 Vib (Bot) 0.118619D-71 -71.925845 -165.615378 Vib (Bot) 1 0.217771D+01 0.338000 0.778275 Vib (Bot) 2 0.189176D+01 0.276866 0.637509 Vib (Bot) 3 0.111583D+01 0.047597 0.109596 Vib (Bot) 4 0.100376D+01 0.001630 0.003753 Vib (Bot) 5 0.889171D+00 -0.051015 -0.117466 Vib (Bot) 6 0.783880D+00 -0.105751 -0.243500 Vib (Bot) 7 0.641897D+00 -0.192534 -0.443327 Vib (Bot) 8 0.514302D+00 -0.288781 -0.664944 Vib (Bot) 9 0.504382D+00 -0.297241 -0.684422 Vib (Bot) 10 0.471374D+00 -0.326634 -0.752103 Vib (Bot) 11 0.424653D+00 -0.371965 -0.856482 Vib (Bot) 12 0.368648D+00 -0.433388 -0.997913 Vib (Bot) 13 0.276838D+00 -0.557775 -1.284324 Vib (Bot) 14 0.236332D+00 -0.626478 -1.442518 Vib (V=0) 0.161729D+03 2.208788 5.085923 Vib (V=0) 1 0.273437D+01 0.436858 1.005903 Vib (V=0) 2 0.245672D+01 0.390356 0.898828 Vib (V=0) 3 0.172273D+01 0.236217 0.543911 Vib (V=0) 4 0.162140D+01 0.209890 0.483289 Vib (V=0) 5 0.152011D+01 0.181875 0.418783 Vib (V=0) 6 0.142977D+01 0.155265 0.357512 Vib (V=0) 7 0.131365D+01 0.118481 0.272812 Vib (V=0) 8 0.121729D+01 0.085395 0.196628 Vib (V=0) 9 0.121021D+01 0.082861 0.190795 Vib (V=0) 10 0.118716D+01 0.074511 0.171567 Vib (V=0) 11 0.115600D+01 0.062956 0.144962 Vib (V=0) 12 0.112121D+01 0.049687 0.114408 Vib (V=0) 13 0.107152D+01 0.030002 0.069081 Vib (V=0) 14 0.105304D+01 0.022445 0.051681 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.514394D+06 5.711296 13.150746 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000226 0.000000937 -0.000000865 2 1 -0.000000658 0.000000056 0.000000265 3 1 0.000000415 -0.000000575 0.000000500 4 1 -0.000000355 0.000000005 -0.000000239 5 6 0.000000987 0.000000115 -0.000000448 6 1 -0.000000612 0.000000043 -0.000000253 7 6 0.000001993 -0.000001403 0.000001071 8 1 -0.000000189 0.000001191 0.000000148 9 6 -0.000000700 -0.000000001 0.000001694 10 1 -0.000000234 -0.000000211 0.000000535 11 1 0.000000048 -0.000000401 -0.000000211 12 6 -0.000000732 -0.000000894 -0.000000086 13 1 -0.000000812 -0.000001230 0.000000132 14 1 0.000000531 -0.000001449 0.000000138 15 1 0.000000708 -0.000000253 0.000000080 16 8 -0.000001011 -0.000000243 0.000001043 17 8 -0.000000496 -0.000000027 -0.000001865 18 1 -0.000000604 0.000000733 0.000001256 19 8 0.000000977 0.000001589 -0.000002141 20 8 0.000000519 0.000002017 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002141 RMS 0.000000867 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002880 RMS 0.000000837 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 --- -0.18825 0.00210 0.00222 0.00229 0.00448 Eigenvalues --- 0.00804 0.01611 0.02705 0.03370 0.03670 Eigenvalues --- 0.03883 0.04266 0.04453 0.04556 0.04610 Eigenvalues --- 0.04650 0.04942 0.05234 0.06599 0.07304 Eigenvalues --- 0.07648 0.08557 0.10601 0.12263 0.12423 Eigenvalues --- 0.12893 0.14056 0.14295 0.14702 0.15921 Eigenvalues --- 0.16248 0.17820 0.21412 0.22550 0.23275 Eigenvalues --- 0.25051 0.26444 0.26488 0.28374 0.28991 Eigenvalues --- 0.29893 0.31872 0.33070 0.33642 0.33777 Eigenvalues --- 0.34116 0.34141 0.34223 0.34287 0.34566 Eigenvalues --- 0.34873 0.34926 0.35160 0.42341 Eigenvectors required to have negative eigenvalues: R19 R18 R20 R17 R10 1 0.64859 -0.64829 -0.25066 0.25051 0.07354 R7 D31 D21 A14 A8 1 -0.07275 0.05211 -0.05164 0.04612 -0.04506 Angle between quadratic step and forces= 69.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009417 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R2 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R3 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R4 2.86079 0.00000 0.00000 0.00000 0.00000 2.86079 R5 2.06321 0.00000 0.00000 0.00000 0.00000 2.06321 R6 2.87914 0.00000 0.00000 0.00000 0.00000 2.87914 R7 2.73702 0.00000 0.00000 -0.00001 -0.00001 2.73701 R8 2.06645 0.00000 0.00000 0.00000 0.00000 2.06645 R9 2.87636 0.00000 0.00000 0.00001 0.00001 2.87637 R10 2.73591 0.00000 0.00000 -0.00001 -0.00001 2.73589 R11 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R12 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 R13 2.88290 0.00000 0.00000 0.00000 0.00000 2.88290 R14 2.06091 0.00000 0.00000 0.00000 0.00000 2.06091 R15 2.05782 0.00000 0.00000 0.00000 0.00000 2.05782 R16 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R17 2.56590 0.00000 0.00000 0.00000 0.00000 2.56589 R18 2.22279 0.00000 0.00000 -0.00001 -0.00001 2.22278 R19 2.22099 0.00000 0.00000 -0.00001 -0.00001 2.22099 R20 2.56597 0.00000 0.00000 0.00000 0.00000 2.56597 A1 1.89584 0.00000 0.00000 0.00000 0.00000 1.89584 A2 1.89443 0.00000 0.00000 0.00000 0.00000 1.89443 A3 1.93843 0.00000 0.00000 0.00000 0.00000 1.93843 A4 1.89229 0.00000 0.00000 0.00000 0.00000 1.89229 A5 1.92910 0.00000 0.00000 0.00000 0.00000 1.92909 A6 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A7 1.94528 0.00000 0.00000 0.00000 0.00000 1.94529 A8 1.96998 0.00000 0.00000 -0.00002 -0.00002 1.96996 A9 1.83421 0.00000 0.00000 -0.00001 -0.00001 1.83420 A10 1.92203 0.00000 0.00000 0.00001 0.00001 1.92203 A11 1.85877 0.00000 0.00000 0.00001 0.00001 1.85877 A12 1.92860 0.00000 0.00000 0.00002 0.00002 1.92862 A13 1.89955 0.00000 0.00000 -0.00001 -0.00001 1.89954 A14 1.99823 0.00000 0.00000 -0.00001 -0.00001 1.99823 A15 1.93491 0.00000 0.00000 0.00003 0.00003 1.93494 A16 1.92443 0.00000 0.00000 0.00000 0.00000 1.92443 A17 1.86129 0.00000 0.00000 0.00001 0.00001 1.86129 A18 1.84033 0.00000 0.00000 -0.00002 -0.00002 1.84032 A19 1.86305 0.00000 0.00000 -0.00001 -0.00001 1.86304 A20 1.88685 0.00000 0.00000 0.00000 0.00000 1.88685 A21 2.00922 0.00000 0.00000 0.00001 0.00001 2.00923 A22 1.85677 0.00000 0.00000 0.00000 0.00000 1.85677 A23 1.91571 0.00000 0.00000 -0.00001 -0.00001 1.91570 A24 1.92528 0.00000 0.00000 0.00001 0.00001 1.92529 A25 1.95390 0.00000 0.00000 0.00001 0.00001 1.95391 A26 1.92284 0.00000 0.00000 0.00000 0.00000 1.92283 A27 1.94034 0.00000 0.00000 0.00000 0.00000 1.94034 A28 1.87478 0.00000 0.00000 0.00000 0.00000 1.87479 A29 1.88463 0.00000 0.00000 0.00000 0.00000 1.88463 A30 1.88468 0.00000 0.00000 0.00000 0.00000 1.88468 A31 1.93033 0.00000 0.00000 0.00001 0.00001 1.93034 A32 1.79709 0.00000 0.00000 0.00000 0.00000 1.79709 A33 2.78979 0.00000 0.00000 -0.00002 -0.00002 2.78977 A34 1.93298 0.00000 0.00000 0.00001 0.00001 1.93299 A35 1.80033 0.00000 0.00000 -0.00001 -0.00001 1.80031 D1 -3.08293 0.00000 0.00000 0.00008 0.00008 -3.08285 D2 -0.90926 0.00000 0.00000 0.00007 0.00007 -0.90919 D3 1.19375 0.00000 0.00000 0.00008 0.00008 1.19383 D4 -0.97736 0.00000 0.00000 0.00008 0.00008 -0.97728 D5 1.19631 0.00000 0.00000 0.00007 0.00007 1.19638 D6 -2.98386 0.00000 0.00000 0.00008 0.00008 -2.98379 D7 1.10720 0.00000 0.00000 0.00008 0.00008 1.10728 D8 -3.00232 0.00000 0.00000 0.00007 0.00007 -3.00224 D9 -0.89930 0.00000 0.00000 0.00008 0.00008 -0.89923 D10 1.14508 0.00000 0.00000 -0.00013 -0.00013 1.14495 D11 -1.01705 0.00000 0.00000 -0.00012 -0.00012 -1.01717 D12 -3.09620 0.00000 0.00000 -0.00012 -0.00012 -3.09632 D13 -2.95178 0.00000 0.00000 -0.00014 -0.00014 -2.95192 D14 1.16927 0.00000 0.00000 -0.00013 -0.00013 1.16915 D15 -0.90988 0.00000 0.00000 -0.00012 -0.00012 -0.91000 D16 -0.90307 0.00000 0.00000 -0.00012 -0.00012 -0.90319 D17 -3.06520 0.00000 0.00000 -0.00010 -0.00010 -3.06530 D18 1.13883 0.00000 0.00000 -0.00010 -0.00010 1.13873 D19 2.81948 0.00000 0.00000 0.00005 0.00005 2.81954 D20 0.75371 0.00000 0.00000 0.00005 0.00005 0.75376 D21 -1.33359 0.00000 0.00000 0.00003 0.00003 -1.33356 D22 -3.07477 0.00000 0.00000 0.00000 0.00000 -3.07477 D23 1.21700 0.00000 0.00000 0.00001 0.00001 1.21701 D24 -0.94416 0.00000 0.00000 -0.00001 -0.00001 -0.94417 D25 1.05963 0.00000 0.00000 0.00002 0.00002 1.05964 D26 -0.93178 0.00000 0.00000 0.00002 0.00002 -0.93176 D27 -3.09295 0.00000 0.00000 0.00000 0.00000 -3.09294 D28 -0.94322 0.00000 0.00000 0.00002 0.00002 -0.94320 D29 -2.93463 0.00000 0.00000 0.00002 0.00002 -2.93461 D30 1.18739 0.00000 0.00000 0.00001 0.00001 1.18740 D31 -1.32379 0.00000 0.00000 0.00006 0.00006 -1.32373 D32 0.74147 0.00000 0.00000 0.00007 0.00007 0.74153 D33 2.78753 0.00000 0.00000 0.00006 0.00006 2.78759 D34 1.14573 0.00000 0.00000 0.00017 0.00017 1.14590 D35 -3.05244 0.00000 0.00000 0.00017 0.00017 -3.05227 D36 -0.96378 0.00000 0.00000 0.00016 0.00016 -0.96362 D37 -3.03546 0.00000 0.00000 0.00015 0.00015 -3.03531 D38 -0.95045 0.00000 0.00000 0.00016 0.00016 -0.95029 D39 1.13821 0.00000 0.00000 0.00015 0.00015 1.13836 D40 -0.99499 0.00000 0.00000 0.00015 0.00015 -0.99485 D41 1.09002 0.00000 0.00000 0.00015 0.00015 1.09017 D42 -3.10451 0.00000 0.00000 0.00014 0.00014 -3.10436 D43 1.25627 0.00000 0.00000 0.00003 0.00003 1.25630 D44 -0.59012 0.00000 0.00000 0.00012 0.00012 -0.59000 D45 -0.59684 0.00000 0.00000 -0.00018 -0.00018 -0.59702 D46 1.24699 0.00000 0.00000 0.00005 0.00005 1.24705 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000438 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-9.908096D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0882 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5139 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0918 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5236 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4484 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0935 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5221 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4478 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0907 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0908 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5256 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0906 -DE/DX = 0.0 ! ! R15 R(12,14) 1.089 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0891 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3578 -DE/DX = 0.0 ! ! R18 R(17,18) 1.1763 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1753 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3579 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6237 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5428 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0637 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4201 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.5293 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.5952 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.4566 -DE/DX = 0.0 ! ! A8 A(1,5,7) 112.8715 -DE/DX = 0.0 ! ! A9 A(1,5,16) 105.0925 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.124 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.4994 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.5009 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.8362 -DE/DX = 0.0 ! ! A14 A(5,7,9) 114.4903 -DE/DX = 0.0 ! ! A15 A(5,7,19) 110.8622 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.2616 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.6439 -DE/DX = 0.0 ! ! A18 A(9,7,19) 105.4432 -DE/DX = 0.0 ! ! A19 A(7,9,10) 106.7448 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.1085 -DE/DX = 0.0 ! ! A21 A(7,9,12) 115.1196 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.3851 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.7621 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.3106 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.9504 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.1704 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.1731 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.4172 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9813 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9843 -DE/DX = 0.0 ! ! A31 A(5,16,17) 110.5998 -DE/DX = 0.0 ! ! A32 A(16,17,18) 102.9659 -DE/DX = 0.0 ! ! A33 A(17,18,20) 159.8435 -DE/DX = 0.0 ! ! A34 A(7,19,20) 110.7519 -DE/DX = 0.0 ! ! A35 A(18,20,19) 103.151 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -176.6389 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -52.0969 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 68.397 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -55.9986 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 68.5435 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -170.9627 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 63.4379 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -172.0201 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -51.5262 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 65.6083 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -58.2728 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -177.3994 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -169.1245 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 66.9944 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -52.1322 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -51.742 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -175.623 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 65.2504 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 161.5445 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 43.1842 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -76.4091 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -176.1715 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 69.729 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -54.0964 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) 60.7122 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) -53.3873 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -177.2128 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) -54.0424 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -168.1419 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 68.0326 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) -75.8476 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) 42.4829 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) 159.7137 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 65.6457 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -174.8918 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -55.2204 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -173.9192 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -54.4566 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 65.2148 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -57.009 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 62.4535 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) -177.875 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 71.9789 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) -33.8114 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) -34.1966 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 21:29:09 2017.