Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224508/Gau-42758.inp" -scrdir="/scratch/7224508/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 42763. 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 10-Aug-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-rs-avtz-14-ts069.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -1.50683 -0.38688 1.64467 1 -1.27305 -1.43389 1.89064 1 -1.16951 0.24672 2.4706 1 -2.5917 -0.29774 1.55122 6 -0.8154 0.02646 0.37107 1 -0.86112 1.36415 0.17791 6 0.7325 0.15403 0.35008 1 1.02758 0.40279 1.38084 6 1.53359 -1.03448 -0.17375 1 1.25257 -1.22191 -1.21572 1 1.23085 -1.92046 0.40058 6 3.0494 -0.82699 -0.0555 1 3.34757 -0.65312 0.98614 1 3.58652 -1.7124 -0.41413 1 3.37853 0.03304 -0.64743 8 -1.20365 -0.62511 -0.78848 8 -2.6586 -0.67645 -0.87376 1 -2.77662 -0.25606 -1.74638 8 0.97242 1.28972 -0.49006 8 0.00093 2.24385 -0.0544 Add virtual bond connecting atoms C5 and H6 Dist= 2.56D+00. Add virtual bond connecting atoms O20 and H6 Dist= 2.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0943 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0925 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.507 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.3523 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5533 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.3856 calculate D2E/DX2 analytically ! ! R8 R(6,20) 1.2534 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1006 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.526 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.4329 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0953 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0984 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5345 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0973 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0959 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0947 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4583 calculate D2E/DX2 analytically ! ! R19 R(17,18) 0.9758 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.461 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.9171 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.6303 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.8696 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.7338 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.1579 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.1178 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 119.4179 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 116.7259 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 87.1637 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 109.6425 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 107.8512 calculate D2E/DX2 analytically ! ! A13 A(5,6,20) 134.225 calculate D2E/DX2 analytically ! ! A14 A(5,7,8) 105.8471 calculate D2E/DX2 analytically ! ! A15 A(5,7,9) 117.633 calculate D2E/DX2 analytically ! ! A16 A(5,7,19) 103.8795 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 110.9009 calculate D2E/DX2 analytically ! ! A18 A(8,7,19) 108.9702 calculate D2E/DX2 analytically ! ! A19 A(9,7,19) 109.1554 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 108.973 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 107.7005 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 112.7553 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.7778 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 110.4796 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 109.9404 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.2838 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.4677 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 111.1961 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 107.7858 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 107.8843 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.0844 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 110.1844 calculate D2E/DX2 analytically ! ! A33 A(16,17,18) 99.0791 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 103.6808 calculate D2E/DX2 analytically ! ! A35 A(6,20,19) 93.1778 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -167.8 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -68.137 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 64.546 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -48.1621 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 51.501 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -175.8161 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 72.3197 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 171.9828 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -55.3343 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,20) 127.2793 calculate D2E/DX2 analytically ! ! D11 D(7,5,6,20) 6.5683 calculate D2E/DX2 analytically ! ! D12 D(16,5,6,20) -101.3826 calculate D2E/DX2 analytically ! ! D13 D(1,5,7,8) -27.8925 calculate D2E/DX2 analytically ! ! D14 D(1,5,7,9) 96.6627 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,19) -142.615 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,8) 85.9886 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,9) -149.4562 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,19) -28.7339 calculate D2E/DX2 analytically ! ! D19 D(16,5,7,8) -164.2789 calculate D2E/DX2 analytically ! ! D20 D(16,5,7,9) -39.7237 calculate D2E/DX2 analytically ! ! D21 D(16,5,7,19) 80.9986 calculate D2E/DX2 analytically ! ! D22 D(1,5,16,17) 46.8665 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,17) -81.9853 calculate D2E/DX2 analytically ! ! D24 D(7,5,16,17) -175.4107 calculate D2E/DX2 analytically ! ! D25 D(5,6,20,19) 18.5668 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,10) 60.884 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,11) -54.5923 calculate D2E/DX2 analytically ! ! D28 D(5,7,9,12) -176.0636 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -177.1199 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) 67.4038 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,12) -54.0675 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,10) -57.0522 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,11) -172.5285 calculate D2E/DX2 analytically ! ! D34 D(19,7,9,12) 66.0002 calculate D2E/DX2 analytically ! ! D35 D(5,7,19,20) 43.5894 calculate D2E/DX2 analytically ! ! D36 D(8,7,19,20) -68.8915 calculate D2E/DX2 analytically ! ! D37 D(9,7,19,20) 169.8594 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 58.6532 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 178.3433 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -61.6489 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -179.1381 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -59.448 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 60.5598 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -61.539 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 58.1511 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 178.1589 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,18) 124.5216 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,6) -35.1499 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 113 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506827 -0.386876 1.644665 2 1 0 -1.273049 -1.433892 1.890635 3 1 0 -1.169512 0.246723 2.470598 4 1 0 -2.591701 -0.297740 1.551221 5 6 0 -0.815402 0.026457 0.371071 6 1 0 -0.861123 1.364152 0.177910 7 6 0 0.732500 0.154034 0.350077 8 1 0 1.027580 0.402785 1.380843 9 6 0 1.533592 -1.034484 -0.173753 10 1 0 1.252571 -1.221912 -1.215717 11 1 0 1.230846 -1.920463 0.400575 12 6 0 3.049398 -0.826994 -0.055504 13 1 0 3.347574 -0.653124 0.986137 14 1 0 3.586520 -1.712395 -0.414129 15 1 0 3.378531 0.033035 -0.647428 16 8 0 -1.203651 -0.625114 -0.788480 17 8 0 -2.658600 -0.676449 -0.873759 18 1 0 -2.776620 -0.256056 -1.746382 19 8 0 0.972422 1.289719 -0.490055 20 8 0 0.000932 2.243852 -0.054404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100634 0.000000 3 H 1.094255 1.780883 0.000000 4 H 1.092533 1.773383 1.778852 0.000000 5 C 1.506969 2.156649 2.140543 2.157104 0.000000 6 H 2.373690 3.306382 2.569080 2.764556 1.352342 7 C 2.642561 2.986144 2.850061 3.563307 1.553292 8 H 2.667655 2.987669 2.457465 3.690387 2.134911 9 C 3.601415 3.506916 3.992600 4.531707 2.634426 10 H 4.061200 4.009129 4.648902 4.825813 2.890127 11 H 3.375574 2.954068 3.839715 4.309186 2.824624 12 C 4.882977 4.779051 5.033216 5.889285 3.980832 13 H 4.906094 4.772617 4.839154 5.976672 4.262688 14 H 5.651355 5.385621 5.897426 6.635832 4.797610 15 H 5.412646 5.498257 5.518373 6.370804 4.315838 16 O 2.463507 2.799392 3.373849 2.740083 1.385583 17 O 2.784402 3.183606 3.775494 2.455285 2.332607 18 H 3.623353 4.108031 4.540760 3.303047 2.899965 19 O 3.676231 4.257685 3.800156 4.403386 2.352378 20 O 3.475759 4.351092 3.425507 3.969820 2.400890 6 7 8 9 10 6 H 0.000000 7 C 2.008398 0.000000 8 H 2.436898 1.100649 0.000000 9 C 3.407606 1.526015 2.176823 0.000000 10 H 3.619064 2.148351 3.071219 1.095350 0.000000 11 H 3.900591 2.134113 2.529768 1.098393 1.760922 12 C 4.488628 2.548515 2.768248 1.534504 2.175004 13 H 4.736641 2.809749 2.579362 2.186621 3.092041 14 H 5.440329 3.494710 3.774134 2.175283 2.516036 15 H 4.519704 2.830395 3.126910 2.183521 2.533288 16 O 2.237949 2.377407 3.277336 2.835132 2.563538 17 O 2.915645 3.699599 4.453751 4.265287 3.963802 18 H 3.161819 4.108191 4.968455 4.653712 4.177184 19 O 1.952845 1.432887 2.071220 2.411821 2.629327 20 O 1.253388 2.250808 2.550190 3.620881 3.863518 11 12 13 14 15 11 H 0.000000 12 C 2.170441 0.000000 13 H 2.535659 1.097340 0.000000 14 H 2.501247 1.095923 1.771975 0.000000 15 H 3.086586 1.094693 1.772091 1.773193 0.000000 16 O 3.003091 4.320467 4.885049 4.926262 4.631355 17 O 4.277767 5.768314 6.287598 6.347123 6.082889 18 H 4.841431 6.093236 6.717892 6.662235 6.259166 19 O 3.341448 2.997188 3.405162 3.981452 2.719077 20 O 4.365915 4.327036 4.547000 5.351424 4.080143 16 17 18 19 20 16 O 0.000000 17 O 1.458350 0.000000 18 H 1.878300 0.975771 0.000000 19 O 2.913921 4.146971 4.245361 0.000000 20 O 3.197007 4.033932 4.102088 1.429669 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506827 -0.386876 1.644665 2 1 0 -1.273049 -1.433892 1.890635 3 1 0 -1.169512 0.246723 2.470598 4 1 0 -2.591701 -0.297740 1.551221 5 6 0 -0.815402 0.026457 0.371071 6 1 0 -0.861123 1.364152 0.177910 7 6 0 0.732500 0.154034 0.350077 8 1 0 1.027580 0.402785 1.380843 9 6 0 1.533592 -1.034484 -0.173753 10 1 0 1.252571 -1.221912 -1.215717 11 1 0 1.230846 -1.920463 0.400575 12 6 0 3.049398 -0.826994 -0.055504 13 1 0 3.347574 -0.653124 0.986137 14 1 0 3.586520 -1.712395 -0.414129 15 1 0 3.378531 0.033035 -0.647428 16 8 0 -1.203651 -0.625114 -0.788480 17 8 0 -2.658600 -0.676449 -0.873759 18 1 0 -2.776620 -0.256056 -1.746382 19 8 0 0.972422 1.289719 -0.490055 20 8 0 0.000932 2.243852 -0.054404 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1201504 1.0671640 0.9230712 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 503.0488726890 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 = 503.0377713707 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.62D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.808642334 A.U. after 19 cycles NFock= 19 Conv=0.98D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5050 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7599, after 0.7501 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.79451889D+02 **** Warning!!: The largest beta MO coefficient is 0.77227717D+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= 1.96D-01 1.01D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.15D-02 2.76D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.75D-04 4.86D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.62D-05 6.24D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 3.56D-07 7.29D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 4.90D-09 5.01D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 5.85D-11 4.55D-07. 46 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 6.63D-13 7.50D-08. 14 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.54D-14 6.82D-09. 11 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.07D-14 5.39D-09. 11 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.26D-14 7.78D-09. 10 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 8.85D-15 5.07D-09. 4 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.42D-15 4.09D-09. 4 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 9.33D-15 4.81D-09. 4 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 1.83D-14 7.75D-09. 4 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 1.12D-14 6.58D-09. 1 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 1.67D-15 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 508 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 -- -19.35846 -19.33932 -19.31010 -19.30165 -10.38222 Alpha occ. eigenvalues -- -10.36188 -10.30336 -10.29999 -10.28219 -1.26102 Alpha occ. eigenvalues -- -1.22175 -1.06107 -0.98039 -0.89191 -0.86674 Alpha occ. eigenvalues -- -0.79453 -0.72749 -0.68245 -0.63750 -0.63106 Alpha occ. eigenvalues -- -0.60044 -0.57819 -0.55125 -0.53239 -0.52274 Alpha occ. eigenvalues -- -0.51788 -0.50168 -0.49367 -0.47383 -0.45856 Alpha occ. eigenvalues -- -0.45077 -0.43527 -0.42457 -0.41777 -0.40021 Alpha occ. eigenvalues -- -0.33741 -0.31136 Alpha virt. eigenvalues -- 0.02668 0.03100 0.03620 0.04288 0.05016 Alpha virt. eigenvalues -- 0.05122 0.05805 0.06277 0.06694 0.07339 Alpha virt. eigenvalues -- 0.08009 0.08060 0.09726 0.10104 0.11260 Alpha virt. eigenvalues -- 0.11590 0.11694 0.11839 0.12076 0.13143 Alpha virt. eigenvalues -- 0.13608 0.14040 0.14672 0.14851 0.15257 Alpha virt. eigenvalues -- 0.15534 0.15797 0.16568 0.16952 0.17384 Alpha virt. eigenvalues -- 0.17502 0.18955 0.19649 0.19852 0.20298 Alpha virt. eigenvalues -- 0.20809 0.21540 0.22042 0.22532 0.23261 Alpha virt. eigenvalues -- 0.23519 0.24009 0.24207 0.24814 0.25200 Alpha virt. eigenvalues -- 0.25792 0.26513 0.26739 0.27235 0.28254 Alpha virt. eigenvalues -- 0.28672 0.29048 0.29631 0.29768 0.30140 Alpha virt. eigenvalues -- 0.31128 0.31499 0.32402 0.32698 0.33467 Alpha virt. eigenvalues -- 0.34012 0.34278 0.34570 0.34989 0.35351 Alpha virt. eigenvalues -- 0.36094 0.36762 0.37281 0.37635 0.38330 Alpha virt. eigenvalues -- 0.38402 0.38568 0.39191 0.39597 0.39903 Alpha virt. eigenvalues -- 0.40442 0.40937 0.41288 0.41583 0.42287 Alpha virt. eigenvalues -- 0.42452 0.43019 0.43288 0.43679 0.44253 Alpha virt. eigenvalues -- 0.44931 0.45252 0.45827 0.46260 0.46481 Alpha virt. eigenvalues -- 0.46829 0.47571 0.48262 0.49027 0.50054 Alpha virt. eigenvalues -- 0.50513 0.50816 0.51384 0.51456 0.52268 Alpha virt. eigenvalues -- 0.52495 0.53631 0.53984 0.54804 0.55227 Alpha virt. eigenvalues -- 0.55495 0.56376 0.56461 0.57423 0.57916 Alpha virt. eigenvalues -- 0.58935 0.59791 0.60469 0.60883 0.61791 Alpha virt. eigenvalues -- 0.62220 0.63067 0.63350 0.64284 0.66248 Alpha virt. eigenvalues -- 0.66628 0.68012 0.68168 0.68392 0.69079 Alpha virt. eigenvalues -- 0.69709 0.70056 0.71815 0.72778 0.73169 Alpha virt. eigenvalues -- 0.74158 0.74387 0.75006 0.75526 0.76338 Alpha virt. eigenvalues -- 0.76863 0.77404 0.78097 0.78811 0.79006 Alpha virt. eigenvalues -- 0.79694 0.80354 0.81508 0.81730 0.82254 Alpha virt. eigenvalues -- 0.83548 0.84489 0.84710 0.85542 0.85986 Alpha virt. eigenvalues -- 0.86450 0.86970 0.87637 0.87969 0.89205 Alpha virt. eigenvalues -- 0.89904 0.90220 0.90398 0.90915 0.91646 Alpha virt. eigenvalues -- 0.91832 0.92799 0.93205 0.94037 0.94844 Alpha virt. eigenvalues -- 0.95444 0.96253 0.97096 0.97224 0.97685 Alpha virt. eigenvalues -- 0.98566 0.99414 0.99939 0.99969 1.01036 Alpha virt. eigenvalues -- 1.01411 1.01729 1.02770 1.03139 1.03911 Alpha virt. eigenvalues -- 1.04024 1.04810 1.05715 1.06188 1.07021 Alpha virt. eigenvalues -- 1.08017 1.08191 1.09090 1.09392 1.10816 Alpha virt. eigenvalues -- 1.11315 1.12187 1.12581 1.13140 1.13614 Alpha virt. eigenvalues -- 1.14804 1.15291 1.15834 1.17538 1.17651 Alpha virt. eigenvalues -- 1.19104 1.19728 1.19994 1.20515 1.21699 Alpha virt. eigenvalues -- 1.21874 1.22111 1.23122 1.24173 1.24865 Alpha virt. eigenvalues -- 1.25708 1.26119 1.27075 1.28555 1.28904 Alpha virt. eigenvalues -- 1.29981 1.31085 1.32121 1.32173 1.33152 Alpha virt. eigenvalues -- 1.34155 1.34906 1.35397 1.36308 1.37877 Alpha virt. eigenvalues -- 1.38838 1.39728 1.40133 1.41100 1.42078 Alpha virt. eigenvalues -- 1.43095 1.44016 1.44106 1.45212 1.46202 Alpha virt. eigenvalues -- 1.46695 1.47479 1.48268 1.48357 1.49351 Alpha virt. eigenvalues -- 1.50450 1.51550 1.52209 1.52847 1.52995 Alpha virt. eigenvalues -- 1.53947 1.54252 1.54969 1.56034 1.56090 Alpha virt. eigenvalues -- 1.56572 1.57065 1.58055 1.59376 1.60532 Alpha virt. eigenvalues -- 1.61366 1.61731 1.62611 1.63005 1.63285 Alpha virt. eigenvalues -- 1.63718 1.64445 1.65036 1.66455 1.67221 Alpha virt. eigenvalues -- 1.67344 1.68180 1.69477 1.70417 1.71032 Alpha virt. eigenvalues -- 1.71247 1.71750 1.72881 1.74124 1.75502 Alpha virt. eigenvalues -- 1.75962 1.76886 1.78098 1.78322 1.79402 Alpha virt. eigenvalues -- 1.80231 1.80947 1.81222 1.82792 1.83362 Alpha virt. eigenvalues -- 1.85255 1.86325 1.86931 1.87761 1.88393 Alpha virt. eigenvalues -- 1.89448 1.90285 1.91111 1.92733 1.93594 Alpha virt. eigenvalues -- 1.93856 1.95667 1.96264 1.96918 1.99071 Alpha virt. eigenvalues -- 2.00150 2.01217 2.02446 2.03582 2.04916 Alpha virt. eigenvalues -- 2.06080 2.07532 2.07752 2.09685 2.10876 Alpha virt. eigenvalues -- 2.11327 2.12170 2.12631 2.14278 2.15374 Alpha virt. eigenvalues -- 2.16095 2.16304 2.17350 2.18737 2.19327 Alpha virt. eigenvalues -- 2.20423 2.22652 2.22846 2.24015 2.25056 Alpha virt. eigenvalues -- 2.26463 2.27194 2.28441 2.28767 2.32160 Alpha virt. eigenvalues -- 2.32873 2.33816 2.34225 2.35398 2.37755 Alpha virt. eigenvalues -- 2.39082 2.39797 2.41945 2.43239 2.43568 Alpha virt. eigenvalues -- 2.44230 2.45812 2.48065 2.48661 2.49783 Alpha virt. eigenvalues -- 2.52787 2.55001 2.55163 2.56597 2.57744 Alpha virt. eigenvalues -- 2.58213 2.59975 2.62105 2.62939 2.66521 Alpha virt. eigenvalues -- 2.67274 2.68071 2.70996 2.72242 2.72700 Alpha virt. eigenvalues -- 2.74521 2.79059 2.80017 2.81563 2.82865 Alpha virt. eigenvalues -- 2.84646 2.86122 2.87388 2.88726 2.90709 Alpha virt. eigenvalues -- 2.93208 2.94793 2.97070 2.98533 2.99459 Alpha virt. eigenvalues -- 3.00571 3.04861 3.06597 3.08711 3.10388 Alpha virt. eigenvalues -- 3.12063 3.15340 3.16963 3.18414 3.20487 Alpha virt. eigenvalues -- 3.22227 3.22841 3.24565 3.25198 3.25446 Alpha virt. eigenvalues -- 3.28326 3.29759 3.31757 3.33409 3.33784 Alpha virt. eigenvalues -- 3.35617 3.38347 3.39705 3.40668 3.41795 Alpha virt. eigenvalues -- 3.42855 3.43653 3.44618 3.45312 3.47264 Alpha virt. eigenvalues -- 3.49404 3.50003 3.50443 3.51758 3.52637 Alpha virt. eigenvalues -- 3.54242 3.55302 3.56422 3.58797 3.60209 Alpha virt. eigenvalues -- 3.60653 3.62189 3.63764 3.64701 3.65412 Alpha virt. eigenvalues -- 3.67747 3.68549 3.70338 3.71583 3.71936 Alpha virt. eigenvalues -- 3.73039 3.75072 3.76292 3.76617 3.77334 Alpha virt. eigenvalues -- 3.79000 3.79202 3.80425 3.82482 3.84310 Alpha virt. eigenvalues -- 3.85784 3.87056 3.87960 3.90419 3.91750 Alpha virt. eigenvalues -- 3.92374 3.94248 3.95057 3.96376 3.98153 Alpha virt. eigenvalues -- 4.00914 4.01898 4.02055 4.03008 4.04362 Alpha virt. eigenvalues -- 4.05675 4.06004 4.08339 4.09070 4.09703 Alpha virt. eigenvalues -- 4.12063 4.12589 4.14347 4.15600 4.16861 Alpha virt. eigenvalues -- 4.18342 4.19481 4.21885 4.23454 4.23893 Alpha virt. eigenvalues -- 4.25635 4.27435 4.30195 4.30735 4.33140 Alpha virt. eigenvalues -- 4.33463 4.34949 4.36455 4.38423 4.39743 Alpha virt. eigenvalues -- 4.41732 4.43170 4.44930 4.45687 4.48425 Alpha virt. eigenvalues -- 4.48531 4.49924 4.51167 4.52025 4.53827 Alpha virt. eigenvalues -- 4.55035 4.55946 4.57820 4.59581 4.60985 Alpha virt. eigenvalues -- 4.61383 4.63232 4.63772 4.65198 4.67746 Alpha virt. eigenvalues -- 4.67915 4.70149 4.71867 4.74499 4.76709 Alpha virt. eigenvalues -- 4.77704 4.79814 4.81409 4.82428 4.83035 Alpha virt. eigenvalues -- 4.86643 4.89620 4.90711 4.92551 4.93483 Alpha virt. eigenvalues -- 4.96022 4.96521 4.98278 4.98873 4.99706 Alpha virt. eigenvalues -- 5.02483 5.03704 5.04505 5.07616 5.09078 Alpha virt. eigenvalues -- 5.09482 5.10589 5.12543 5.14423 5.17213 Alpha virt. eigenvalues -- 5.17905 5.18317 5.20247 5.22068 5.22749 Alpha virt. eigenvalues -- 5.24618 5.26883 5.28593 5.30940 5.34594 Alpha virt. eigenvalues -- 5.36003 5.38040 5.39461 5.39677 5.42280 Alpha virt. eigenvalues -- 5.44853 5.47980 5.50099 5.51293 5.55202 Alpha virt. eigenvalues -- 5.59475 5.62145 5.64047 5.66709 5.70073 Alpha virt. eigenvalues -- 5.71077 5.76367 5.79598 5.84068 5.85607 Alpha virt. eigenvalues -- 5.88557 5.89824 5.92222 5.95163 5.96061 Alpha virt. eigenvalues -- 5.98473 6.01813 6.03732 6.04929 6.12219 Alpha virt. eigenvalues -- 6.17749 6.20586 6.21878 6.26675 6.30569 Alpha virt. eigenvalues -- 6.31896 6.39670 6.43102 6.46575 6.47869 Alpha virt. eigenvalues -- 6.50415 6.54084 6.54583 6.56302 6.58861 Alpha virt. eigenvalues -- 6.60111 6.62955 6.64921 6.65642 6.67369 Alpha virt. eigenvalues -- 6.72911 6.74357 6.75808 6.76519 6.80573 Alpha virt. eigenvalues -- 6.82624 6.86958 6.89323 6.91632 6.93831 Alpha virt. eigenvalues -- 6.95846 6.97226 6.98540 7.00965 7.05750 Alpha virt. eigenvalues -- 7.08668 7.10051 7.13643 7.16893 7.17997 Alpha virt. eigenvalues -- 7.21188 7.29620 7.32218 7.33505 7.41967 Alpha virt. eigenvalues -- 7.44974 7.51005 7.55743 7.65485 7.66920 Alpha virt. eigenvalues -- 7.81068 7.89426 7.96139 8.11037 8.31996 Alpha virt. eigenvalues -- 8.37922 13.97759 14.83820 15.13298 15.59638 Alpha virt. eigenvalues -- 16.69107 17.14168 17.88343 18.41174 18.91767 Beta occ. eigenvalues -- -19.35517 -19.33913 -19.30930 -19.29100 -10.37535 Beta occ. eigenvalues -- -10.36198 -10.30331 -10.29990 -10.28216 -1.25553 Beta occ. eigenvalues -- -1.21055 -1.05545 -0.96311 -0.88392 -0.86150 Beta occ. eigenvalues -- -0.79041 -0.72041 -0.67780 -0.63267 -0.61087 Beta occ. eigenvalues -- -0.59324 -0.56895 -0.54513 -0.52807 -0.51613 Beta occ. eigenvalues -- -0.51196 -0.49798 -0.48655 -0.46700 -0.45327 Beta occ. eigenvalues -- -0.43958 -0.42272 -0.42077 -0.40882 -0.38405 Beta occ. eigenvalues -- -0.32210 Beta virt. eigenvalues -- -0.05305 0.02803 0.03197 0.03682 0.04413 Beta virt. eigenvalues -- 0.05099 0.05209 0.05895 0.06388 0.06868 Beta virt. eigenvalues -- 0.07464 0.08042 0.08186 0.09867 0.10272 Beta virt. eigenvalues -- 0.11427 0.11714 0.11751 0.11891 0.12239 Beta virt. eigenvalues -- 0.13444 0.13704 0.14109 0.14767 0.14963 Beta virt. eigenvalues -- 0.15314 0.15624 0.15838 0.16654 0.17039 Beta virt. eigenvalues -- 0.17554 0.17610 0.19086 0.19704 0.20051 Beta virt. eigenvalues -- 0.20512 0.21127 0.21829 0.22206 0.22798 Beta virt. eigenvalues -- 0.23381 0.23809 0.24254 0.24301 0.24871 Beta virt. eigenvalues -- 0.25293 0.26007 0.26647 0.26993 0.27305 Beta virt. eigenvalues -- 0.28662 0.28955 0.29317 0.29929 0.29990 Beta virt. eigenvalues -- 0.30286 0.31328 0.31602 0.32595 0.32833 Beta virt. eigenvalues -- 0.33575 0.34153 0.34335 0.34779 0.35203 Beta virt. eigenvalues -- 0.35523 0.36209 0.36968 0.37421 0.37731 Beta virt. eigenvalues -- 0.38429 0.38482 0.38732 0.39310 0.39648 Beta virt. eigenvalues -- 0.40212 0.40546 0.41079 0.41444 0.41701 Beta virt. eigenvalues -- 0.42428 0.42526 0.43193 0.43383 0.43748 Beta virt. eigenvalues -- 0.44437 0.45121 0.45359 0.45886 0.46351 Beta virt. eigenvalues -- 0.46598 0.46918 0.47661 0.48427 0.49101 Beta virt. eigenvalues -- 0.50269 0.50690 0.50898 0.51472 0.51586 Beta virt. eigenvalues -- 0.52400 0.52570 0.53724 0.54099 0.54875 Beta virt. eigenvalues -- 0.55292 0.55683 0.56510 0.56680 0.57619 Beta virt. eigenvalues -- 0.58125 0.59004 0.59872 0.60577 0.60995 Beta virt. eigenvalues -- 0.61865 0.62342 0.63203 0.63394 0.64384 Beta virt. eigenvalues -- 0.66395 0.66743 0.68075 0.68273 0.68552 Beta virt. eigenvalues -- 0.69241 0.69870 0.70149 0.71872 0.72896 Beta virt. eigenvalues -- 0.73284 0.74214 0.74480 0.75051 0.75622 Beta virt. eigenvalues -- 0.76508 0.76941 0.77503 0.78172 0.78867 Beta virt. eigenvalues -- 0.79118 0.79754 0.80394 0.81621 0.81873 Beta virt. eigenvalues -- 0.82367 0.83647 0.84559 0.84819 0.85614 Beta virt. eigenvalues -- 0.86031 0.86519 0.87012 0.87716 0.88184 Beta virt. eigenvalues -- 0.89308 0.89946 0.90308 0.90544 0.91003 Beta virt. eigenvalues -- 0.91707 0.91979 0.92903 0.93352 0.94089 Beta virt. eigenvalues -- 0.94922 0.95540 0.96387 0.97153 0.97364 Beta virt. eigenvalues -- 0.97732 0.98671 0.99502 1.00017 1.00171 Beta virt. eigenvalues -- 1.01128 1.01513 1.01814 1.02899 1.03372 Beta virt. eigenvalues -- 1.03965 1.04094 1.04922 1.05845 1.06403 Beta virt. eigenvalues -- 1.07088 1.08137 1.08259 1.09228 1.09478 Beta virt. eigenvalues -- 1.10940 1.11411 1.12276 1.12637 1.13199 Beta virt. eigenvalues -- 1.13710 1.14857 1.15387 1.15856 1.17566 Beta virt. eigenvalues -- 1.17773 1.19187 1.19810 1.20090 1.20588 Beta virt. eigenvalues -- 1.21743 1.21935 1.22285 1.23208 1.24292 Beta virt. eigenvalues -- 1.24918 1.25805 1.26221 1.27164 1.28647 Beta virt. eigenvalues -- 1.28958 1.30061 1.31226 1.32212 1.32282 Beta virt. eigenvalues -- 1.33221 1.34242 1.34996 1.35504 1.36354 Beta virt. eigenvalues -- 1.38004 1.38924 1.39809 1.40255 1.41179 Beta virt. eigenvalues -- 1.42232 1.43249 1.44166 1.44291 1.45339 Beta virt. eigenvalues -- 1.46248 1.46772 1.47668 1.48377 1.48479 Beta virt. eigenvalues -- 1.49385 1.50521 1.51732 1.52333 1.53002 Beta virt. eigenvalues -- 1.53069 1.54096 1.54340 1.55041 1.56132 Beta virt. eigenvalues -- 1.56191 1.56655 1.57249 1.58119 1.59488 Beta virt. eigenvalues -- 1.60581 1.61486 1.61906 1.62732 1.63080 Beta virt. eigenvalues -- 1.63400 1.63861 1.64637 1.65277 1.66635 Beta virt. eigenvalues -- 1.67350 1.67518 1.68347 1.69673 1.70485 Beta virt. eigenvalues -- 1.71248 1.71362 1.71913 1.72998 1.74226 Beta virt. eigenvalues -- 1.75648 1.76104 1.77048 1.78347 1.78512 Beta virt. eigenvalues -- 1.79559 1.80321 1.81103 1.81486 1.82948 Beta virt. eigenvalues -- 1.83549 1.85383 1.86450 1.87065 1.87994 Beta virt. eigenvalues -- 1.88558 1.89636 1.90527 1.91251 1.92849 Beta virt. eigenvalues -- 1.93725 1.94088 1.95824 1.96480 1.97168 Beta virt. eigenvalues -- 1.99389 2.00311 2.01501 2.02554 2.03941 Beta virt. eigenvalues -- 2.05092 2.06243 2.07770 2.07827 2.09847 Beta virt. eigenvalues -- 2.11069 2.11558 2.12264 2.12720 2.14418 Beta virt. eigenvalues -- 2.15474 2.16215 2.16467 2.17460 2.18900 Beta virt. eigenvalues -- 2.19513 2.20539 2.22907 2.23092 2.24232 Beta virt. eigenvalues -- 2.25311 2.26641 2.27549 2.28668 2.29060 Beta virt. eigenvalues -- 2.32422 2.33142 2.34014 2.34523 2.35708 Beta virt. eigenvalues -- 2.37965 2.39532 2.40049 2.42115 2.43486 Beta virt. eigenvalues -- 2.43756 2.44581 2.46013 2.48298 2.48892 Beta virt. eigenvalues -- 2.50074 2.53046 2.55292 2.55465 2.56770 Beta virt. eigenvalues -- 2.58160 2.58636 2.60340 2.62415 2.63207 Beta virt. eigenvalues -- 2.66717 2.67531 2.68221 2.71250 2.72472 Beta virt. eigenvalues -- 2.72943 2.74777 2.79309 2.80325 2.81783 Beta virt. eigenvalues -- 2.83122 2.84913 2.86435 2.87603 2.89061 Beta virt. eigenvalues -- 2.91167 2.93653 2.95121 2.97415 2.98929 Beta virt. eigenvalues -- 2.99843 3.01010 3.05072 3.06939 3.08965 Beta virt. eigenvalues -- 3.10724 3.12258 3.15637 3.17268 3.18718 Beta virt. eigenvalues -- 3.20702 3.22487 3.23078 3.24907 3.25569 Beta virt. eigenvalues -- 3.25664 3.28565 3.30117 3.31879 3.33877 Beta virt. eigenvalues -- 3.33986 3.35854 3.38522 3.39989 3.40870 Beta virt. eigenvalues -- 3.42085 3.43260 3.43912 3.44739 3.45707 Beta virt. eigenvalues -- 3.47466 3.49536 3.50419 3.50947 3.52053 Beta virt. eigenvalues -- 3.52758 3.54510 3.55596 3.56646 3.59109 Beta virt. eigenvalues -- 3.60338 3.61035 3.62383 3.63955 3.64914 Beta virt. eigenvalues -- 3.65888 3.67929 3.68737 3.70516 3.71779 Beta virt. eigenvalues -- 3.72248 3.73255 3.75199 3.76529 3.76785 Beta virt. eigenvalues -- 3.77524 3.79284 3.79444 3.80747 3.82886 Beta virt. eigenvalues -- 3.84628 3.86330 3.87286 3.88385 3.90716 Beta virt. eigenvalues -- 3.92259 3.92750 3.94644 3.95395 3.96657 Beta virt. eigenvalues -- 3.98427 4.01152 4.02134 4.02245 4.03295 Beta virt. eigenvalues -- 4.04527 4.05857 4.06192 4.08521 4.09297 Beta virt. eigenvalues -- 4.10289 4.12477 4.12873 4.14722 4.15955 Beta virt. eigenvalues -- 4.17235 4.18742 4.19751 4.22187 4.23695 Beta virt. eigenvalues -- 4.24305 4.25911 4.27974 4.30513 4.31117 Beta virt. eigenvalues -- 4.33454 4.33650 4.35332 4.36828 4.38626 Beta virt. eigenvalues -- 4.40092 4.42106 4.43398 4.45162 4.45895 Beta virt. eigenvalues -- 4.48724 4.48855 4.50334 4.51542 4.52246 Beta virt. eigenvalues -- 4.54148 4.55381 4.56102 4.57995 4.59769 Beta virt. eigenvalues -- 4.61114 4.61522 4.63384 4.63897 4.65459 Beta virt. eigenvalues -- 4.67927 4.68207 4.70221 4.72095 4.74926 Beta virt. eigenvalues -- 4.76902 4.77952 4.80049 4.81636 4.82614 Beta virt. eigenvalues -- 4.83219 4.86893 4.89738 4.91031 4.92657 Beta virt. eigenvalues -- 4.93721 4.96178 4.96757 4.98523 4.99052 Beta virt. eigenvalues -- 4.99875 5.02636 5.03884 5.04676 5.07812 Beta virt. eigenvalues -- 5.09350 5.09618 5.10646 5.12774 5.14611 Beta virt. eigenvalues -- 5.17341 5.18054 5.18502 5.20349 5.22243 Beta virt. eigenvalues -- 5.23042 5.24797 5.27080 5.28818 5.31052 Beta virt. eigenvalues -- 5.34766 5.36062 5.38421 5.39567 5.39943 Beta virt. eigenvalues -- 5.42420 5.44999 5.48197 5.50263 5.51488 Beta virt. eigenvalues -- 5.55294 5.60028 5.62321 5.64318 5.66844 Beta virt. eigenvalues -- 5.70311 5.71216 5.76657 5.79802 5.84165 Beta virt. eigenvalues -- 5.86460 5.88717 5.90099 5.92325 5.95298 Beta virt. eigenvalues -- 5.96104 5.98737 6.01935 6.04572 6.05255 Beta virt. eigenvalues -- 6.12369 6.18620 6.21104 6.22318 6.27246 Beta virt. eigenvalues -- 6.30853 6.32152 6.39763 6.43392 6.46864 Beta virt. eigenvalues -- 6.47917 6.51139 6.54222 6.54874 6.56577 Beta virt. eigenvalues -- 6.60050 6.61173 6.63249 6.65184 6.66452 Beta virt. eigenvalues -- 6.68353 6.73554 6.75008 6.76338 6.77607 Beta virt. eigenvalues -- 6.81051 6.83040 6.87161 6.90139 6.92171 Beta virt. eigenvalues -- 6.94190 6.96370 6.98314 6.99348 7.01641 Beta virt. eigenvalues -- 7.06872 7.09836 7.10703 7.15195 7.18005 Beta virt. eigenvalues -- 7.18852 7.22169 7.30750 7.33143 7.34274 Beta virt. eigenvalues -- 7.43002 7.45578 7.52116 7.56475 7.66683 Beta virt. eigenvalues -- 7.67954 7.81462 7.90320 7.97954 8.11191 Beta virt. eigenvalues -- 8.32244 8.38387 13.99055 14.84056 15.13486 Beta virt. eigenvalues -- 15.59940 16.69640 17.14186 17.88471 18.41281 Beta virt. eigenvalues -- 18.92162 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.238750 0.403830 0.394189 0.415383 -0.333007 -0.058607 2 H 0.403830 0.387068 -0.008562 -0.004358 -0.013700 0.006939 3 H 0.394189 -0.008562 0.358879 -0.002573 0.035186 -0.012552 4 H 0.415383 -0.004358 -0.002573 0.370231 -0.045898 -0.012222 5 C -0.333007 -0.013700 0.035186 -0.045898 6.501369 0.202865 6 H -0.058607 0.006939 -0.012552 -0.012222 0.202865 0.465348 7 C -0.083013 -0.049759 -0.006562 0.000519 -0.469822 -0.093422 8 H -0.019348 -0.011398 -0.007194 0.000921 -0.091177 -0.004288 9 C -0.037274 0.005259 -0.005985 -0.000316 0.072590 0.017379 10 H -0.007609 0.000201 -0.001555 0.000674 -0.062090 -0.002202 11 H -0.009836 0.000870 0.001153 -0.000985 0.039666 0.002079 12 C 0.014305 0.002400 0.000392 -0.001460 -0.069531 0.003221 13 H 0.000852 0.000161 -0.000260 0.000070 0.001313 -0.000376 14 H 0.001091 0.000353 -0.000003 -0.000096 -0.002642 0.000327 15 H 0.000871 0.000059 0.000116 -0.000091 -0.001520 0.000478 16 O 0.069954 0.002034 -0.005550 0.002065 -0.263835 0.018317 17 O -0.003213 -0.009155 0.004336 -0.022268 -0.104647 0.002281 18 H -0.001810 0.001192 -0.000874 -0.000962 -0.016699 0.017998 19 O 0.015349 0.003314 0.003005 -0.000059 0.093879 -0.005843 20 O 0.010432 0.001284 -0.004062 0.003612 -0.150611 0.054051 7 8 9 10 11 12 1 C -0.083013 -0.019348 -0.037274 -0.007609 -0.009836 0.014305 2 H -0.049759 -0.011398 0.005259 0.000201 0.000870 0.002400 3 H -0.006562 -0.007194 -0.005985 -0.001555 0.001153 0.000392 4 H 0.000519 0.000921 -0.000316 0.000674 -0.000985 -0.001460 5 C -0.469822 -0.091177 0.072590 -0.062090 0.039666 -0.069531 6 H -0.093422 -0.004288 0.017379 -0.002202 0.002079 0.003221 7 C 5.964043 0.393951 -0.088829 0.010493 -0.020262 0.033437 8 H 0.393951 0.562932 -0.080176 0.013479 -0.009329 -0.015724 9 C -0.088829 -0.080176 5.681479 0.405903 0.384102 -0.034046 10 H 0.010493 0.013479 0.405903 0.519541 -0.064073 -0.030011 11 H -0.020262 -0.009329 0.384102 -0.064073 0.445901 -0.038300 12 C 0.033437 -0.015724 -0.034046 -0.030011 -0.038300 5.962090 13 H -0.019225 -0.009976 0.033485 0.001276 -0.003372 0.374136 14 H 0.004238 -0.003071 -0.045038 -0.003437 -0.012072 0.442976 15 H -0.009057 -0.001957 0.013191 -0.005235 0.005601 0.374932 16 O 0.044665 0.002805 0.052464 -0.008697 0.018577 -0.001890 17 O -0.006417 0.003170 -0.012837 -0.001755 -0.004461 -0.001375 18 H 0.004083 0.001182 -0.001235 0.000132 -0.000264 -0.000578 19 O -0.216348 -0.040836 0.071259 -0.005075 -0.000739 0.019066 20 O 0.004664 0.038447 -0.019086 -0.004486 -0.000070 -0.007183 13 14 15 16 17 18 1 C 0.000852 0.001091 0.000871 0.069954 -0.003213 -0.001810 2 H 0.000161 0.000353 0.000059 0.002034 -0.009155 0.001192 3 H -0.000260 -0.000003 0.000116 -0.005550 0.004336 -0.000874 4 H 0.000070 -0.000096 -0.000091 0.002065 -0.022268 -0.000962 5 C 0.001313 -0.002642 -0.001520 -0.263835 -0.104647 -0.016699 6 H -0.000376 0.000327 0.000478 0.018317 0.002281 0.017998 7 C -0.019225 0.004238 -0.009057 0.044665 -0.006417 0.004083 8 H -0.009976 -0.003071 -0.001957 0.002805 0.003170 0.001182 9 C 0.033485 -0.045038 0.013191 0.052464 -0.012837 -0.001235 10 H 0.001276 -0.003437 -0.005235 -0.008697 -0.001755 0.000132 11 H -0.003372 -0.012072 0.005601 0.018577 -0.004461 -0.000264 12 C 0.374136 0.442976 0.374932 -0.001890 -0.001375 -0.000578 13 H 0.356015 -0.000915 0.008125 0.000465 -0.000035 -0.000075 14 H -0.000915 0.369622 -0.008842 -0.000952 -0.000223 -0.000022 15 H 0.008125 -0.008842 0.343177 0.000899 0.000073 -0.000023 16 O 0.000465 -0.000952 0.000899 8.734993 -0.206509 0.045766 17 O -0.000035 -0.000223 0.000073 -0.206509 8.491941 0.170392 18 H -0.000075 -0.000022 -0.000023 0.045766 0.170392 0.605412 19 O -0.004058 0.002429 -0.002168 -0.006695 0.002948 -0.001443 20 O -0.000339 -0.000318 -0.000260 0.005369 0.005924 -0.000461 19 20 1 C 0.015349 0.010432 2 H 0.003314 0.001284 3 H 0.003005 -0.004062 4 H -0.000059 0.003612 5 C 0.093879 -0.150611 6 H -0.005843 0.054051 7 C -0.216348 0.004664 8 H -0.040836 0.038447 9 C 0.071259 -0.019086 10 H -0.005075 -0.004486 11 H -0.000739 -0.000070 12 C 0.019066 -0.007183 13 H -0.004058 -0.000339 14 H 0.002429 -0.000318 15 H -0.002168 -0.000260 16 O -0.006695 0.005369 17 O 0.002948 0.005924 18 H -0.001443 -0.000461 19 O 8.767893 -0.178086 20 O -0.178086 8.745119 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.004899 0.004318 -0.002857 0.010260 -0.062941 0.007642 2 H 0.004318 0.022197 0.002548 -0.005753 0.001794 -0.001090 3 H -0.002857 0.002548 -0.001454 -0.001181 0.005246 0.000023 4 H 0.010260 -0.005753 -0.001181 0.016271 -0.024719 0.001343 5 C -0.062941 0.001794 0.005246 -0.024719 0.910991 -0.003384 6 H 0.007642 -0.001090 0.000023 0.001343 -0.003384 -0.072442 7 C 0.016163 0.000889 0.000528 0.001761 -0.021542 0.007749 8 H 0.005518 -0.000681 -0.001158 0.001222 -0.020611 0.000426 9 C 0.001412 -0.000286 0.000231 -0.000235 -0.005962 -0.003457 10 H 0.000688 -0.000052 -0.000114 0.000098 -0.003479 -0.000182 11 H -0.002385 0.000785 0.000374 -0.000557 0.004194 -0.000915 12 C 0.001749 -0.000096 0.000110 0.000112 -0.003588 -0.000030 13 H 0.000124 -0.000055 -0.000009 0.000014 -0.000727 -0.000001 14 H 0.000198 -0.000002 -0.000009 0.000018 -0.000606 0.000008 15 H 0.000247 -0.000005 -0.000032 0.000023 -0.001331 0.000194 16 O 0.001413 0.001002 0.000104 -0.001009 -0.084926 0.003887 17 O 0.007548 -0.001851 -0.000544 0.003568 -0.022164 0.001188 18 H -0.001467 0.000059 0.000039 -0.000345 0.005074 -0.000060 19 O -0.001452 0.000227 0.000175 -0.000594 0.013371 -0.001517 20 O 0.010565 -0.000516 -0.001556 0.003100 -0.140675 -0.040508 7 8 9 10 11 12 1 C 0.016163 0.005518 0.001412 0.000688 -0.002385 0.001749 2 H 0.000889 -0.000681 -0.000286 -0.000052 0.000785 -0.000096 3 H 0.000528 -0.001158 0.000231 -0.000114 0.000374 0.000110 4 H 0.001761 0.001222 -0.000235 0.000098 -0.000557 0.000112 5 C -0.021542 -0.020611 -0.005962 -0.003479 0.004194 -0.003588 6 H 0.007749 0.000426 -0.003457 -0.000182 -0.000915 -0.000030 7 C -0.016602 -0.002657 0.004093 0.004030 0.006028 -0.002401 8 H -0.002657 0.002560 0.001599 0.000963 -0.002050 -0.000170 9 C 0.004093 0.001599 0.004658 -0.002006 -0.008433 0.002608 10 H 0.004030 0.000963 -0.002006 -0.000092 -0.003621 -0.001003 11 H 0.006028 -0.002050 -0.008433 -0.003621 0.011661 -0.001403 12 C -0.002401 -0.000170 0.002608 -0.001003 -0.001403 0.003892 13 H -0.000239 0.000628 -0.000743 -0.000016 -0.000810 0.000658 14 H -0.001924 -0.000147 0.001385 0.000760 -0.000996 0.000706 15 H -0.004341 0.000497 0.002250 0.000872 -0.001011 -0.000778 16 O 0.006468 0.002653 0.003232 0.001144 -0.000490 0.001211 17 O 0.001371 0.000617 0.000228 0.000550 -0.001076 0.000207 18 H -0.000354 -0.000083 0.000111 -0.000019 0.000087 -0.000014 19 O 0.002923 -0.002295 -0.001546 -0.000087 -0.000496 0.000504 20 O 0.014001 0.009465 0.002647 0.001134 -0.001253 0.000334 13 14 15 16 17 18 1 C 0.000124 0.000198 0.000247 0.001413 0.007548 -0.001467 2 H -0.000055 -0.000002 -0.000005 0.001002 -0.001851 0.000059 3 H -0.000009 -0.000009 -0.000032 0.000104 -0.000544 0.000039 4 H 0.000014 0.000018 0.000023 -0.001009 0.003568 -0.000345 5 C -0.000727 -0.000606 -0.001331 -0.084926 -0.022164 0.005074 6 H -0.000001 0.000008 0.000194 0.003887 0.001188 -0.000060 7 C -0.000239 -0.001924 -0.004341 0.006468 0.001371 -0.000354 8 H 0.000628 -0.000147 0.000497 0.002653 0.000617 -0.000083 9 C -0.000743 0.001385 0.002250 0.003232 0.000228 0.000111 10 H -0.000016 0.000760 0.000872 0.001144 0.000550 -0.000019 11 H -0.000810 -0.000996 -0.001011 -0.000490 -0.001076 0.000087 12 C 0.000658 0.000706 -0.000778 0.001211 0.000207 -0.000014 13 H 0.000359 0.000307 0.000132 0.000117 0.000014 0.000001 14 H 0.000307 0.000343 -0.000037 0.000107 0.000026 -0.000005 15 H 0.000132 -0.000037 0.001207 0.000300 0.000036 -0.000007 16 O 0.000117 0.000107 0.000300 0.168298 -0.013131 0.001522 17 O 0.000014 0.000026 0.000036 -0.013131 0.021027 -0.002361 18 H 0.000001 -0.000005 -0.000007 0.001522 -0.002361 0.001500 19 O 0.000239 0.000257 0.002041 -0.004820 -0.001249 0.000296 20 O 0.000023 0.000050 -0.000063 0.014437 0.002897 -0.000957 19 20 1 C -0.001452 0.010565 2 H 0.000227 -0.000516 3 H 0.000175 -0.001556 4 H -0.000594 0.003100 5 C 0.013371 -0.140675 6 H -0.001517 -0.040508 7 C 0.002923 0.014001 8 H -0.002295 0.009465 9 C -0.001546 0.002647 10 H -0.000087 0.001134 11 H -0.000496 -0.001253 12 C 0.000504 0.000334 13 H 0.000239 0.000023 14 H 0.000257 0.000050 15 H 0.002041 -0.000063 16 O -0.004820 0.014437 17 O -0.001249 0.002897 18 H 0.000296 -0.000957 19 O 0.029893 -0.020612 20 O -0.020612 0.554283 Mulliken charges and spin densities: 1 2 1 C -1.011288 -0.008156 2 H 0.281969 0.023432 3 H 0.258477 0.000466 4 H 0.297813 0.003396 5 C 0.678310 0.544014 6 H 0.398228 -0.101126 7 C 0.602623 0.015944 8 H 0.277586 -0.003704 9 C -0.412288 0.001788 10 H 0.244523 -0.000431 11 H 0.265813 -0.002368 12 C -1.026858 0.002608 13 H 0.262734 0.000013 14 H 0.256595 0.000441 15 H 0.281629 0.000194 16 O -0.504247 0.101517 17 O -0.308170 -0.003099 18 H 0.178291 0.003016 19 O -0.517794 0.015258 20 O -0.503944 0.406796 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.173030 0.019139 5 C 0.678310 0.544014 7 C 0.880209 0.012240 9 C 0.098047 -0.001012 12 C -0.225900 0.003257 16 O -0.504247 0.101517 17 O -0.129879 -0.000084 19 O -0.517794 0.015258 20 O -0.105716 0.305670 APT charges: 1 1 C -2.146355 2 H 0.582254 3 H 0.599877 4 H 0.785714 5 C 0.294635 6 H 0.547655 7 C -0.353192 8 H 0.675506 9 C -0.573686 10 H 0.446403 11 H 0.507752 12 C -2.449720 13 H 0.633528 14 H 0.951589 15 H 0.552213 16 O -0.094602 17 O -0.896977 18 H 0.725081 19 O -0.244599 20 O -0.543075 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.178510 5 C 0.294635 7 C 0.322314 9 C 0.380469 12 C -0.312391 16 O -0.094602 17 O -0.171897 19 O -0.244599 20 O 0.004580 Electronic spatial extent (au): = 1408.1225 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0712 Y= -2.5669 Z= 0.9732 Tot= 2.9467 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7097 YY= -62.7976 ZZ= -49.9423 XY= -4.3796 XZ= 3.0952 YZ= 0.1762 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7735 YY= -8.3144 ZZ= 4.5409 XY= -4.3796 XZ= 3.0952 YZ= 0.1762 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.8257 YYY= -10.9104 ZZZ= -13.8403 XYY= -2.5310 XXY= 5.5151 XXZ= -14.0002 XZZ= -17.2036 YZZ= 0.9044 YYZ= 0.5513 XYZ= 3.0862 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1044.2466 YYYY= -456.4122 ZZZZ= -259.7200 XXXY= -3.4467 XXXZ= 46.2342 YYYX= 4.6222 YYYZ= -0.0376 ZZZX= 38.8489 ZZZY= 5.7561 XXYY= -255.0425 XXZZ= -186.6826 YYZZ= -119.4433 XXYZ= -0.8651 YYXZ= -1.8630 ZZXY= 4.9103 N-N= 5.030377713707D+02 E-N=-2.172780683392D+03 KE= 4.946233042014D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 101.299 5.207 101.192 -0.200 -0.631 87.062 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00421 4.73455 1.68940 1.57927 2 H(1) 0.01567 70.03028 24.98854 23.35959 3 H(1) 0.00046 2.05067 0.73173 0.68403 4 H(1) 0.00416 18.59865 6.63646 6.20384 5 C(13) 0.06017 67.64105 24.13601 22.56262 6 H(1) -0.01728 -77.24784 -27.56395 -25.76711 7 C(13) -0.01555 -17.48660 -6.23965 -5.83290 8 H(1) 0.00054 2.39835 0.85579 0.80000 9 C(13) 0.00123 1.38363 0.49371 0.46153 10 H(1) -0.00009 -0.38013 -0.13564 -0.12680 11 H(1) 0.00026 1.17694 0.41996 0.39258 12 C(13) 0.00058 0.64910 0.23162 0.21652 13 H(1) 0.00006 0.28636 0.10218 0.09552 14 H(1) 0.00019 0.86654 0.30920 0.28905 15 H(1) -0.00002 -0.08203 -0.02927 -0.02736 16 O(17) 0.02129 -12.90580 -4.60511 -4.30491 17 O(17) 0.02295 -13.91104 -4.96381 -4.64022 18 H(1) 0.00077 3.45046 1.23121 1.15095 19 O(17) 0.04063 -24.62958 -8.78845 -8.21554 20 O(17) 0.03784 -22.93760 -8.18471 -7.65116 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.014771 0.000060 0.014711 2 Atom -0.005540 0.003870 0.001670 3 Atom -0.007578 -0.005442 0.013020 4 Atom 0.007430 -0.005465 -0.001965 5 Atom -0.208135 0.507961 -0.299825 6 Atom -0.043203 0.134574 -0.091371 7 Atom 0.014960 0.003188 -0.018148 8 Atom 0.004936 -0.003602 -0.001334 9 Atom 0.004709 -0.000910 -0.003799 10 Atom 0.001989 -0.000620 -0.001369 11 Atom 0.001257 0.002996 -0.004253 12 Atom 0.005610 -0.002293 -0.003317 13 Atom 0.002241 -0.000927 -0.001314 14 Atom 0.001272 0.000035 -0.001307 15 Atom 0.002796 -0.000865 -0.001931 16 Atom -0.301762 0.590378 -0.288616 17 Atom 0.009000 0.003561 -0.012561 18 Atom 0.003452 -0.004594 0.001142 19 Atom 0.062168 -0.104974 0.042806 20 Atom 0.606979 0.305131 -0.912110 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.006724 -0.010708 -0.026505 2 Atom 0.000378 -0.003077 -0.005656 3 Atom 0.000284 -0.002765 -0.000206 4 Atom 0.004315 -0.009355 -0.002386 5 Atom -0.307784 0.060177 -0.168248 6 Atom 0.083721 -0.022716 -0.046823 7 Atom 0.017594 -0.017482 -0.011351 8 Atom -0.000112 0.008719 -0.002754 9 Atom -0.009188 -0.006873 0.005275 10 Atom -0.003491 -0.003080 0.002809 11 Atom -0.004982 0.000332 -0.000648 12 Atom -0.001180 -0.001412 -0.000019 13 Atom -0.001257 0.001106 -0.000302 14 Atom -0.001338 -0.000375 0.000263 15 Atom -0.001334 -0.001001 0.000069 16 Atom 0.092167 -0.022339 -0.201706 17 Atom -0.070070 0.008535 -0.008131 18 Atom 0.000034 0.006087 0.000802 19 Atom 0.075320 0.173058 0.016162 20 Atom 1.341353 -0.082360 -0.064313 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0206 -2.758 -0.984 -0.920 0.3608 0.6896 0.6279 1 C(13) Bbb -0.0173 -2.327 -0.830 -0.776 0.9032 -0.4263 -0.0508 Bcc 0.0379 5.085 1.815 1.696 -0.2327 -0.5854 0.7767 Baa -0.0070 -3.736 -1.333 -1.246 0.8756 0.1986 0.4403 2 H(1) Bbb -0.0019 -1.009 -0.360 -0.336 -0.4564 0.6384 0.6198 Bcc 0.0089 4.744 1.693 1.583 0.1580 0.7436 -0.6497 Baa -0.0080 -4.252 -1.517 -1.418 0.9866 -0.1004 0.1290 3 H(1) Bbb -0.0054 -2.891 -1.032 -0.964 0.0978 0.9949 0.0258 Bcc 0.0134 7.143 2.549 2.383 -0.1309 -0.0128 0.9913 Baa -0.0078 -4.153 -1.482 -1.385 0.5535 -0.1978 0.8090 4 H(1) Bbb -0.0066 -3.541 -1.264 -1.181 -0.0941 0.9503 0.2968 Bcc 0.0144 7.694 2.745 2.566 0.8275 0.2404 -0.5074 Baa -0.3336 -44.767 -15.974 -14.933 0.1017 0.2307 0.9677 5 C(13) Bbb -0.3219 -43.193 -15.412 -14.408 0.9344 0.3116 -0.1725 Bcc 0.6555 87.960 31.386 29.340 -0.3413 0.9218 -0.1838 Baa -0.1019 -54.389 -19.407 -18.142 0.2050 0.1197 0.9714 6 H(1) Bbb -0.0759 -40.478 -14.444 -13.502 0.9082 -0.3932 -0.1432 Bcc 0.1778 94.867 33.851 31.644 0.3648 0.9116 -0.1894 Baa -0.0263 -3.523 -1.257 -1.175 0.3246 0.1651 0.9313 7 C(13) Bbb -0.0094 -1.265 -0.451 -0.422 -0.5610 0.8264 0.0490 Bcc 0.0357 4.788 1.709 1.597 0.7615 0.5384 -0.3608 Baa -0.0085 -4.523 -1.614 -1.509 -0.4923 0.4196 0.7627 8 H(1) Bbb -0.0028 -1.484 -0.530 -0.495 0.3312 0.9005 -0.2816 Bcc 0.0113 6.007 2.144 2.004 0.8050 -0.1140 0.5823 Baa -0.0078 -1.053 -0.376 -0.351 0.1929 0.7430 -0.6409 9 C(13) Bbb -0.0076 -1.016 -0.362 -0.339 0.6543 0.3894 0.6483 Bcc 0.0154 2.068 0.738 0.690 0.7312 -0.5444 -0.4110 Baa -0.0038 -2.043 -0.729 -0.681 0.0089 -0.6531 0.7572 10 H(1) Bbb -0.0027 -1.463 -0.522 -0.488 0.7014 0.5438 0.4608 Bcc 0.0066 3.506 1.251 1.169 0.7127 -0.5270 -0.4630 Baa -0.0043 -2.303 -0.822 -0.768 0.0497 0.1217 0.9913 11 H(1) Bbb -0.0029 -1.554 -0.554 -0.518 0.7655 0.6329 -0.1161 Bcc 0.0072 3.856 1.376 1.286 -0.6415 0.7646 -0.0617 Baa -0.0036 -0.479 -0.171 -0.160 0.1714 0.1728 0.9699 12 C(13) Bbb -0.0024 -0.325 -0.116 -0.108 0.1093 0.9751 -0.1931 Bcc 0.0060 0.804 0.287 0.268 0.9791 -0.1391 -0.1482 Baa -0.0016 -0.875 -0.312 -0.292 -0.3210 -0.1710 0.9315 13 H(1) Bbb -0.0013 -0.717 -0.256 -0.239 0.2482 0.9340 0.2570 Bcc 0.0030 1.592 0.568 0.531 0.9140 -0.3137 0.2573 Baa -0.0014 -0.730 -0.260 -0.243 0.0904 -0.0992 0.9910 14 H(1) Bbb -0.0008 -0.437 -0.156 -0.146 0.5429 0.8391 0.0345 Bcc 0.0022 1.167 0.417 0.389 0.8349 -0.5349 -0.1297 Baa -0.0022 -1.160 -0.414 -0.387 0.2446 0.1993 0.9489 15 H(1) Bbb -0.0012 -0.659 -0.235 -0.220 0.2449 0.9342 -0.2594 Bcc 0.0034 1.819 0.649 0.607 0.9382 -0.2958 -0.1798 Baa -0.3329 24.089 8.595 8.035 0.0979 0.2031 0.9743 16 O(17) Bbb -0.3111 22.508 8.031 7.508 0.9902 -0.1180 -0.0749 Bcc 0.6440 -46.596 -16.627 -15.543 0.0998 0.9720 -0.2126 Baa -0.0638 4.620 1.648 1.541 0.6933 0.7206 -0.0011 17 O(17) Bbb -0.0141 1.020 0.364 0.340 -0.0923 0.0904 0.9916 Bcc 0.0779 -5.640 -2.012 -1.881 0.7147 -0.6874 0.1292 Baa -0.0050 -2.642 -0.943 -0.881 0.2869 0.8699 -0.4011 18 H(1) Bbb -0.0036 -1.901 -0.678 -0.634 -0.5722 0.4914 0.6566 Bcc 0.0085 4.543 1.621 1.515 0.7683 0.0411 0.6388 Baa -0.1586 11.477 4.095 3.828 -0.5810 0.6818 0.4445 19 O(17) Bbb -0.0800 5.787 2.065 1.930 0.3646 0.7062 -0.6069 Bcc 0.2386 -17.265 -6.160 -5.759 0.7277 0.1905 0.6589 Baa -0.9181 66.431 23.704 22.159 0.2100 -0.1798 0.9610 20 O(17) Bbb -0.8918 64.529 23.026 21.525 -0.6330 0.7241 0.2738 Bcc 1.8099 -130.961 -46.730 -43.684 0.7451 0.6658 -0.0383 --------------------------------------------------------------------------------- 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 0.000114605 0.000482829 -0.000048501 2 1 -0.000166360 0.004101544 -0.001869779 3 1 -0.000793466 -0.001928531 -0.003417049 4 1 0.003898084 -0.000024344 -0.000052258 5 6 0.001074176 -0.008240437 -0.004932697 6 1 0.007893604 0.008777849 -0.001747394 7 6 -0.000373193 0.006799383 -0.004272072 8 1 -0.000781994 -0.001025501 -0.002683583 9 6 -0.000699426 0.000329052 0.000715982 10 1 0.000969433 0.001053405 0.003541255 11 1 0.000922022 0.003408817 -0.001810976 12 6 -0.000742886 0.000010593 0.000201250 13 1 -0.001638810 -0.000563952 -0.003722745 14 1 -0.002392787 0.003327867 0.001309242 15 1 -0.001698078 -0.002919841 0.002058188 16 8 -0.013688591 0.004106695 0.006530620 17 8 0.015841266 0.005659704 -0.008653133 18 1 0.001739744 -0.004656126 0.010880416 19 8 -0.011391995 0.001178340 0.009809623 20 8 0.001914652 -0.019877347 -0.001836388 ------------------------------------------------------------------- Cartesian Forces: Max 0.019877347 RMS 0.005509915 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017704889 RMS 0.003723966 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09215 0.00134 0.00193 0.00239 0.00268 Eigenvalues --- 0.00373 0.00839 0.01220 0.02426 0.02775 Eigenvalues --- 0.03190 0.03643 0.03773 0.04334 0.04362 Eigenvalues --- 0.04503 0.04543 0.04814 0.06173 0.06972 Eigenvalues --- 0.07311 0.09308 0.10382 0.11887 0.12067 Eigenvalues --- 0.12115 0.12848 0.13668 0.14024 0.14668 Eigenvalues --- 0.15944 0.16377 0.17321 0.20139 0.20368 Eigenvalues --- 0.22874 0.24928 0.26318 0.27522 0.28122 Eigenvalues --- 0.28492 0.29984 0.31678 0.32259 0.32309 Eigenvalues --- 0.32485 0.32704 0.33017 0.33385 0.33588 Eigenvalues --- 0.33725 0.34188 0.43542 0.48421 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 -0.73773 0.59897 0.15093 -0.10683 0.07597 D5 D2 A35 D24 D23 1 -0.06787 -0.06181 0.06055 0.05948 -0.05934 RFO step: Lambda0=6.368769555D-04 Lambda=-4.65236920D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03475687 RMS(Int)= 0.00164958 Iteration 2 RMS(Cart)= 0.00150910 RMS(Int)= 0.00003650 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00003645 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07990 -0.00435 0.00000 -0.01286 -0.01286 2.06703 R2 2.06784 -0.00394 0.00000 -0.01135 -0.01135 2.05649 R3 2.06459 -0.00387 0.00000 -0.01151 -0.01151 2.05308 R4 2.84776 -0.00667 0.00000 -0.01603 -0.01603 2.83173 R5 2.55556 -0.00151 0.00000 -0.07107 -0.07102 2.48453 R6 2.93530 -0.00878 0.00000 -0.02215 -0.02209 2.91321 R7 2.61837 -0.01082 0.00000 -0.01555 -0.01555 2.60282 R8 2.36856 -0.01236 0.00000 0.03068 0.03065 2.39921 R9 2.07992 -0.00295 0.00000 -0.00767 -0.00767 2.07226 R10 2.88375 -0.00718 0.00000 -0.02181 -0.02181 2.86194 R11 2.70776 -0.01052 0.00000 -0.03187 -0.03185 2.67591 R12 2.06991 -0.00380 0.00000 -0.01079 -0.01079 2.05912 R13 2.07566 -0.00395 0.00000 -0.01163 -0.01163 2.06403 R14 2.89979 -0.00643 0.00000 -0.02002 -0.02002 2.87978 R15 2.07367 -0.00407 0.00000 -0.01170 -0.01170 2.06197 R16 2.07099 -0.00429 0.00000 -0.01261 -0.01261 2.05838 R17 2.06867 -0.00392 0.00000 -0.01093 -0.01093 2.05774 R18 2.75588 -0.01770 0.00000 -0.07275 -0.07275 2.68314 R19 1.84394 -0.01195 0.00000 -0.02461 -0.02461 1.81933 R20 2.70168 -0.01373 0.00000 -0.07071 -0.07081 2.63087 A1 1.89300 0.00094 0.00000 0.00307 0.00304 1.89604 A2 1.88351 0.00093 0.00000 0.00516 0.00517 1.88867 A3 1.93086 -0.00147 0.00000 -0.00762 -0.00763 1.92323 A4 1.90013 0.00055 0.00000 0.00275 0.00275 1.90288 A5 1.91522 -0.00069 0.00000 -0.00478 -0.00479 1.91042 A6 1.94007 -0.00018 0.00000 0.00176 0.00177 1.94184 A7 1.95683 0.00066 0.00000 -0.00009 -0.00014 1.95668 A8 2.08424 -0.00018 0.00000 -0.01305 -0.01304 2.07119 A9 2.03725 -0.00013 0.00000 -0.00012 -0.00014 2.03711 A10 1.52129 -0.00141 0.00000 0.00632 0.00637 1.52766 A11 1.91362 0.00002 0.00000 0.00595 0.00597 1.91959 A12 1.88236 0.00077 0.00000 0.00378 0.00369 1.88604 A13 2.34267 -0.00235 0.00000 -0.01898 -0.01898 2.32369 A14 1.84738 0.00055 0.00000 0.00245 0.00242 1.84980 A15 2.05308 -0.00147 0.00000 -0.00707 -0.00705 2.04604 A16 1.81304 0.00024 0.00000 -0.00651 -0.00646 1.80658 A17 1.93559 0.00020 0.00000 -0.00329 -0.00332 1.93227 A18 1.90189 -0.00003 0.00000 0.00554 0.00558 1.90747 A19 1.90512 0.00057 0.00000 0.00946 0.00938 1.91450 A20 1.90194 0.00040 0.00000 0.00012 0.00013 1.90206 A21 1.87973 0.00034 0.00000 -0.00092 -0.00091 1.87881 A22 1.96795 -0.00175 0.00000 -0.00627 -0.00627 1.96168 A23 1.86362 -0.00010 0.00000 0.00150 0.00149 1.86511 A24 1.92823 0.00057 0.00000 0.00255 0.00254 1.93077 A25 1.91882 0.00061 0.00000 0.00334 0.00333 1.92215 A26 1.94227 -0.00060 0.00000 -0.00379 -0.00380 1.93847 A27 1.92802 -0.00019 0.00000 0.00358 0.00358 1.93161 A28 1.94074 -0.00059 0.00000 -0.00374 -0.00374 1.93699 A29 1.88122 0.00049 0.00000 0.00241 0.00241 1.88363 A30 1.88294 0.00050 0.00000 0.00050 0.00049 1.88342 A31 1.88643 0.00047 0.00000 0.00129 0.00129 1.88772 A32 1.92308 -0.00317 0.00000 0.00302 0.00302 1.92610 A33 1.72926 -0.00060 0.00000 0.02214 0.02214 1.75139 A34 1.80957 0.00054 0.00000 0.00109 0.00105 1.81062 A35 1.62626 0.00259 0.00000 0.00642 0.00625 1.63251 D1 -2.92866 0.00074 0.00000 0.00697 0.00695 -2.92172 D2 -1.18921 -0.00070 0.00000 0.00821 0.00821 -1.18101 D3 1.12654 0.00021 0.00000 -0.00138 -0.00138 1.12515 D4 -0.84059 0.00055 0.00000 0.00296 0.00295 -0.83763 D5 0.89886 -0.00089 0.00000 0.00420 0.00421 0.90308 D6 -3.06857 0.00002 0.00000 -0.00539 -0.00538 -3.07395 D7 1.26222 0.00066 0.00000 0.00437 0.00436 1.26658 D8 3.00167 -0.00077 0.00000 0.00561 0.00562 3.00729 D9 -0.96577 0.00013 0.00000 -0.00398 -0.00397 -0.96974 D10 2.22144 -0.00029 0.00000 0.00417 0.00412 2.22557 D11 0.11464 0.00041 0.00000 0.01567 0.01561 0.13025 D12 -1.76946 0.00010 0.00000 0.00901 0.00895 -1.76051 D13 -0.48682 0.00039 0.00000 -0.00911 -0.00910 -0.49592 D14 1.68708 0.00007 0.00000 -0.01644 -0.01645 1.67063 D15 -2.48910 0.00010 0.00000 -0.01350 -0.01353 -2.50263 D16 1.50078 0.00028 0.00000 -0.00801 -0.00808 1.49270 D17 -2.60850 -0.00003 0.00000 -0.01534 -0.01543 -2.62393 D18 -0.50150 -0.00001 0.00000 -0.01240 -0.01251 -0.51401 D19 -2.86721 -0.00011 0.00000 0.00054 0.00054 -2.86667 D20 -0.69331 -0.00042 0.00000 -0.00679 -0.00680 -0.70011 D21 1.41369 -0.00040 0.00000 -0.00386 -0.00389 1.40981 D22 0.81797 -0.00001 0.00000 0.01169 0.01169 0.82967 D23 -1.43091 -0.00084 0.00000 0.00637 0.00641 -1.42450 D24 -3.06149 0.00043 0.00000 -0.00415 -0.00419 -3.06569 D25 0.32405 -0.00013 0.00000 -0.00565 -0.00566 0.31840 D26 1.06263 0.00018 0.00000 0.00663 0.00661 1.06923 D27 -0.95281 -0.00009 0.00000 0.00529 0.00527 -0.94754 D28 -3.07289 0.00002 0.00000 0.00569 0.00568 -3.06721 D29 -3.09133 -0.00004 0.00000 0.00167 0.00167 -3.08966 D30 1.17642 -0.00031 0.00000 0.00033 0.00034 1.17676 D31 -0.94366 -0.00020 0.00000 0.00074 0.00074 -0.94292 D32 -0.99575 0.00042 0.00000 0.01256 0.01257 -0.98318 D33 -3.01119 0.00014 0.00000 0.01123 0.01124 -2.99995 D34 1.15192 0.00025 0.00000 0.01163 0.01164 1.16356 D35 0.76078 0.00075 0.00000 0.01606 0.01602 0.77680 D36 -1.20238 0.00002 0.00000 0.01410 0.01408 -1.18830 D37 2.96461 -0.00055 0.00000 0.00892 0.00885 2.97345 D38 1.02369 -0.00009 0.00000 -0.00169 -0.00169 1.02200 D39 3.11268 0.00001 0.00000 0.00122 0.00122 3.11390 D40 -1.07598 0.00008 0.00000 0.00277 0.00276 -1.07321 D41 -3.12655 -0.00038 0.00000 -0.00410 -0.00410 -3.13065 D42 -1.03756 -0.00028 0.00000 -0.00118 -0.00119 -1.03875 D43 1.05697 -0.00021 0.00000 0.00036 0.00035 1.05732 D44 -1.07406 0.00021 0.00000 0.00132 0.00133 -1.07273 D45 1.01493 0.00031 0.00000 0.00423 0.00424 1.01917 D46 3.10946 0.00038 0.00000 0.00578 0.00578 3.11524 D47 2.17331 -0.00093 0.00000 -0.13734 -0.13734 2.03597 D48 -0.61348 -0.00106 0.00000 -0.00912 -0.00901 -0.62249 Item Value Threshold Converged? Maximum Force 0.017705 0.000450 NO RMS Force 0.003724 0.000300 NO Maximum Displacement 0.163393 0.001800 NO RMS Displacement 0.034697 0.001200 NO Predicted change in Energy=-2.093116D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481340 -0.395014 1.627397 2 1 0 -1.227556 -1.432521 1.863258 3 1 0 -1.141740 0.240135 2.443204 4 1 0 -2.562137 -0.319824 1.546284 5 6 0 -0.810452 0.025180 0.355075 6 1 0 -0.867659 1.325822 0.171647 7 6 0 0.725366 0.157453 0.337491 8 1 0 1.018390 0.411231 1.363282 9 6 0 1.517460 -1.030516 -0.167436 10 1 0 1.242924 -1.224850 -1.203863 11 1 0 1.209177 -1.904128 0.411141 12 6 0 3.021658 -0.821641 -0.040683 13 1 0 3.306008 -0.637316 0.996513 14 1 0 3.562532 -1.702131 -0.385149 15 1 0 3.348282 0.030958 -0.634073 16 8 0 -1.195870 -0.629625 -0.793745 17 8 0 -2.612030 -0.689876 -0.876485 18 1 0 -2.761021 -0.169592 -1.672719 19 8 0 0.951605 1.274044 -0.503449 20 8 0 0.012384 2.207469 -0.073568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093826 0.000000 3 H 1.088248 1.772422 0.000000 4 H 1.086442 1.766259 1.770748 0.000000 5 C 1.498485 2.138571 2.125145 2.146255 0.000000 6 H 2.336042 3.255692 2.532550 2.732954 1.314758 7 C 2.615076 2.944467 2.815484 3.535060 1.541603 8 H 2.639779 2.948503 2.421088 3.658976 2.123718 9 C 3.552194 3.438087 3.937174 4.481633 2.608962 10 H 4.015752 3.943809 4.597162 4.781304 2.865172 11 H 3.315959 2.875540 3.775441 4.245160 2.793613 12 C 4.820943 4.696168 4.962957 5.826582 3.944464 13 H 4.834814 4.683675 4.758708 5.902388 4.218482 14 H 5.585654 5.298393 5.822555 6.569077 4.759676 15 H 5.349854 5.414492 5.447356 6.309521 4.274753 16 O 2.449176 2.775845 3.352201 2.727343 1.377354 17 O 2.763120 3.158241 3.747934 2.451375 2.296461 18 H 3.546712 4.055815 4.441933 3.228639 2.820391 19 O 3.639434 4.204230 3.759498 4.369006 2.324128 20 O 3.449262 4.305610 3.396549 3.954655 2.371324 6 7 8 9 10 6 H 0.000000 7 C 1.982503 0.000000 8 H 2.411152 1.096592 0.000000 9 C 3.369881 1.514475 2.161204 0.000000 10 H 3.585040 2.134104 3.052443 1.089640 0.000000 11 H 3.847490 2.118870 2.510749 1.092240 1.752368 12 C 4.447861 2.524797 2.739375 1.523912 2.163206 13 H 4.685490 2.779511 2.543063 2.169860 3.072974 14 H 5.394915 3.468396 3.741118 2.163512 2.505727 15 H 4.483304 2.799933 3.092318 2.167114 2.516793 16 O 2.205329 2.364388 3.261762 2.813384 2.543659 17 O 2.864341 3.651016 4.405558 4.203745 3.905642 18 H 3.036901 4.037671 4.882479 4.616542 4.167129 19 O 1.941175 1.416030 2.057570 2.396683 2.611498 20 O 1.269609 2.209045 2.510589 3.571919 3.817408 11 12 13 14 15 11 H 0.000000 12 C 2.158937 0.000000 13 H 2.518764 1.091149 0.000000 14 H 2.492620 1.089249 1.763130 0.000000 15 H 3.068028 1.088907 1.762721 1.763934 0.000000 16 O 2.976635 4.288533 4.844790 4.894855 4.594690 17 O 4.211177 5.696874 6.207581 6.276247 6.008634 18 H 4.807656 6.043847 6.644728 6.632784 6.200208 19 O 3.317167 2.981806 3.383252 3.960877 2.703033 20 O 4.309580 4.269932 4.481722 5.290142 4.022385 16 17 18 19 20 16 O 0.000000 17 O 1.419855 0.000000 18 H 1.853085 0.962747 0.000000 19 O 2.884419 4.086030 4.151490 0.000000 20 O 3.166643 3.990844 3.987415 1.392198 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.478255 -0.418364 1.631039 2 1 0 -1.225774 -1.460968 1.844784 3 1 0 -1.133847 0.199419 2.458089 4 1 0 -2.559214 -0.339258 1.556033 5 6 0 -0.811769 0.026080 0.364656 6 1 0 -0.866877 1.330287 0.207828 7 6 0 0.724249 0.155427 0.343263 8 1 0 1.022119 0.387765 1.372732 9 6 0 1.511604 -1.023751 -0.188943 10 1 0 1.232308 -1.196482 -1.227920 11 1 0 1.203820 -1.908242 0.373135 12 6 0 3.016776 -0.820673 -0.064347 13 1 0 3.305867 -0.657985 0.975156 14 1 0 3.554263 -1.695153 -0.428842 15 1 0 3.342793 0.043070 -0.641738 16 8 0 -1.203431 -0.604516 -0.795539 17 8 0 -2.620054 -0.660080 -0.873496 18 1 0 -2.771227 -0.123468 -1.658402 19 8 0 0.949429 1.288332 -0.475859 20 8 0 0.014073 2.214851 -0.023213 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1600335 1.0921831 0.9452228 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.7291260503 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.7178693418 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.27D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.008024 -0.001249 0.000283 Ang= -0.93 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.810620341 A.U. after 17 cycles NFock= 17 Conv=0.48D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, 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 0.000038064 -0.000269075 0.000063611 2 1 0.000001618 -0.000022838 0.000064140 3 1 -0.000007795 0.000022828 0.000013233 4 1 -0.000004087 -0.000003222 -0.000014426 5 6 -0.000056634 0.000375005 -0.000002105 6 1 -0.000199300 -0.000198247 0.000258621 7 6 -0.000007536 -0.000731050 0.000482301 8 1 -0.000000261 0.000080393 -0.000076407 9 6 0.000036009 -0.000162151 0.000039232 10 1 0.000013331 0.000037835 -0.000019534 11 1 -0.000050633 0.000014554 -0.000006540 12 6 0.000074775 -0.000046846 0.000033121 13 1 0.000002411 0.000006423 0.000014980 14 1 0.000018669 -0.000007795 -0.000021870 15 1 0.000010243 0.000021070 0.000004513 16 8 0.001895542 -0.000600144 0.000223933 17 8 -0.001736642 -0.000442789 -0.000209683 18 1 -0.000305805 0.000518487 -0.000202933 19 8 0.000365102 -0.000088797 -0.000565053 20 8 -0.000087072 0.001496362 -0.000079131 ------------------------------------------------------------------- Cartesian Forces: Max 0.001895542 RMS 0.000439195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002058710 RMS 0.000277122 Search for a saddle point. Step number 2 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.09379 -0.00024 0.00150 0.00193 0.00264 Eigenvalues --- 0.00372 0.00836 0.01219 0.02428 0.02769 Eigenvalues --- 0.03190 0.03644 0.03773 0.04334 0.04362 Eigenvalues --- 0.04503 0.04543 0.04815 0.06174 0.06972 Eigenvalues --- 0.07310 0.09305 0.10385 0.11909 0.12067 Eigenvalues --- 0.12118 0.12853 0.13674 0.14030 0.14668 Eigenvalues --- 0.15945 0.16378 0.17582 0.20151 0.20424 Eigenvalues --- 0.22872 0.25016 0.26757 0.27540 0.28272 Eigenvalues --- 0.28553 0.30111 0.31691 0.32253 0.32319 Eigenvalues --- 0.32507 0.32723 0.33020 0.33389 0.33587 Eigenvalues --- 0.33738 0.34223 0.43872 0.48498 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 0.73761 -0.59589 -0.15179 0.10827 -0.07473 D5 A35 D2 D23 D8 1 0.06889 -0.06544 0.06317 0.06126 0.05990 RFO step: Lambda0=6.396087409D-07 Lambda=-8.14635637D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07399948 RMS(Int)= 0.07019557 Iteration 2 RMS(Cart)= 0.03191131 RMS(Int)= 0.05060807 Iteration 3 RMS(Cart)= 0.03251400 RMS(Int)= 0.03100197 Iteration 4 RMS(Cart)= 0.03277811 RMS(Int)= 0.01163497 Iteration 5 RMS(Cart)= 0.01892945 RMS(Int)= 0.00115127 Iteration 6 RMS(Cart)= 0.00105763 RMS(Int)= 0.00020532 Iteration 7 RMS(Cart)= 0.00000221 RMS(Int)= 0.00020531 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06703 0.00004 0.00000 0.00038 0.00038 2.06741 R2 2.05649 0.00002 0.00000 0.00048 0.00048 2.05697 R3 2.05308 0.00000 0.00000 -0.00037 -0.00037 2.05270 R4 2.83173 0.00017 0.00000 -0.00173 -0.00173 2.83000 R5 2.48453 0.00052 0.00000 0.03480 0.03452 2.51905 R6 2.91321 0.00009 0.00000 -0.00657 -0.00666 2.90655 R7 2.60282 0.00045 0.00000 0.01229 0.01229 2.61511 R8 2.39921 0.00075 0.00000 -0.02528 -0.02534 2.37387 R9 2.07226 -0.00005 0.00000 -0.00110 -0.00110 2.07116 R10 2.86194 0.00014 0.00000 0.00097 0.00097 2.86291 R11 2.67591 0.00077 0.00000 0.01064 0.01065 2.68656 R12 2.05912 0.00001 0.00000 -0.00024 -0.00024 2.05888 R13 2.06403 0.00000 0.00000 -0.00036 -0.00036 2.06367 R14 2.87978 0.00010 0.00000 0.00012 0.00012 2.87989 R15 2.06197 0.00002 0.00000 -0.00023 -0.00023 2.06175 R16 2.05838 0.00002 0.00000 -0.00036 -0.00036 2.05802 R17 2.05774 0.00002 0.00000 0.00017 0.00017 2.05790 R18 2.68314 0.00206 0.00000 0.01250 0.01250 2.69564 R19 1.81933 0.00049 0.00000 0.00698 0.00698 1.82631 R20 2.63087 0.00081 0.00000 0.01223 0.01262 2.64349 A1 1.89604 -0.00003 0.00000 -0.00307 -0.00305 1.89299 A2 1.88867 -0.00002 0.00000 0.00079 0.00075 1.88943 A3 1.92323 0.00008 0.00000 -0.00730 -0.00731 1.91592 A4 1.90288 0.00000 0.00000 0.00494 0.00494 1.90782 A5 1.91042 -0.00001 0.00000 0.00895 0.00896 1.91938 A6 1.94184 -0.00003 0.00000 -0.00431 -0.00433 1.93751 A7 1.95668 0.00005 0.00000 0.02100 0.02149 1.97817 A8 2.07119 -0.00008 0.00000 0.00430 0.00435 2.07555 A9 2.03711 -0.00002 0.00000 -0.00322 -0.00334 2.03377 A10 1.52766 0.00005 0.00000 -0.01232 -0.01286 1.51480 A11 1.91959 0.00001 0.00000 -0.00944 -0.00966 1.90993 A12 1.88604 0.00002 0.00000 -0.00287 -0.00272 1.88333 A13 2.32369 0.00028 0.00000 0.00890 0.00767 2.33136 A14 1.84980 0.00003 0.00000 0.00543 0.00550 1.85530 A15 2.04604 -0.00003 0.00000 -0.00319 -0.00315 2.04289 A16 1.80658 -0.00006 0.00000 -0.00671 -0.00706 1.79951 A17 1.93227 -0.00001 0.00000 0.00350 0.00345 1.93572 A18 1.90747 -0.00003 0.00000 -0.00137 -0.00153 1.90594 A19 1.91450 0.00008 0.00000 0.00178 0.00216 1.91666 A20 1.90206 -0.00004 0.00000 -0.00375 -0.00375 1.89831 A21 1.87881 -0.00003 0.00000 -0.00134 -0.00134 1.87747 A22 1.96168 0.00006 0.00000 0.00078 0.00078 1.96246 A23 1.86511 0.00002 0.00000 0.00034 0.00033 1.86545 A24 1.93077 0.00000 0.00000 0.00224 0.00224 1.93301 A25 1.92215 0.00000 0.00000 0.00158 0.00158 1.92373 A26 1.93847 0.00000 0.00000 -0.00019 -0.00019 1.93828 A27 1.93161 0.00001 0.00000 0.00076 0.00076 1.93237 A28 1.93699 0.00000 0.00000 -0.00069 -0.00069 1.93631 A29 1.88363 0.00000 0.00000 0.00086 0.00086 1.88449 A30 1.88342 -0.00001 0.00000 -0.00023 -0.00023 1.88320 A31 1.88772 -0.00001 0.00000 -0.00051 -0.00051 1.88721 A32 1.92610 0.00020 0.00000 0.01222 0.01222 1.93832 A33 1.75139 0.00038 0.00000 0.02772 0.02772 1.77911 A34 1.81062 0.00023 0.00000 -0.00014 -0.00067 1.80995 A35 1.63251 -0.00048 0.00000 0.00060 0.00015 1.63267 D1 -2.92172 0.00001 0.00000 0.06088 0.06101 -2.86070 D2 -1.18101 0.00006 0.00000 0.06081 0.06068 -1.12033 D3 1.12515 -0.00003 0.00000 0.05731 0.05735 1.18250 D4 -0.83763 0.00002 0.00000 0.05819 0.05830 -0.77933 D5 0.90308 0.00007 0.00000 0.05812 0.05797 0.96104 D6 -3.07395 -0.00003 0.00000 0.05462 0.05464 -3.01931 D7 1.26658 0.00000 0.00000 0.06752 0.06763 1.33421 D8 3.00729 0.00005 0.00000 0.06745 0.06729 3.07458 D9 -0.96974 -0.00005 0.00000 0.06395 0.06396 -0.90578 D10 2.22557 0.00001 0.00000 0.08788 0.08802 2.31358 D11 0.13025 0.00007 0.00000 0.08476 0.08509 0.21534 D12 -1.76051 0.00004 0.00000 0.09308 0.09325 -1.66726 D13 -0.49592 -0.00009 0.00000 -0.06537 -0.06538 -0.56130 D14 1.67063 -0.00009 0.00000 -0.05853 -0.05852 1.61211 D15 -2.50263 -0.00005 0.00000 -0.06314 -0.06282 -2.56546 D16 1.49270 -0.00002 0.00000 -0.04738 -0.04712 1.44558 D17 -2.62393 -0.00002 0.00000 -0.04054 -0.04026 -2.66419 D18 -0.51401 0.00002 0.00000 -0.04514 -0.04457 -0.55858 D19 -2.86667 0.00001 0.00000 -0.06164 -0.06168 -2.92834 D20 -0.70011 0.00000 0.00000 -0.05480 -0.05482 -0.75493 D21 1.40981 0.00005 0.00000 -0.05940 -0.05912 1.35069 D22 0.82967 0.00014 0.00000 0.15193 0.15201 0.98168 D23 -1.42450 0.00008 0.00000 0.13379 0.13351 -1.29099 D24 -3.06569 0.00001 0.00000 0.15205 0.15226 -2.91343 D25 0.31840 -0.00010 0.00000 -0.07692 -0.07682 0.24158 D26 1.06923 0.00000 0.00000 0.03054 0.03047 1.09970 D27 -0.94754 0.00002 0.00000 0.03279 0.03272 -0.91482 D28 -3.06721 0.00001 0.00000 0.03124 0.03117 -3.03605 D29 -3.08966 0.00002 0.00000 0.03841 0.03843 -3.05122 D30 1.17676 0.00004 0.00000 0.04067 0.04068 1.21744 D31 -0.94292 0.00003 0.00000 0.03911 0.03913 -0.90378 D32 -0.98318 0.00003 0.00000 0.04011 0.04016 -0.94301 D33 -2.99995 0.00005 0.00000 0.04237 0.04241 -2.95753 D34 1.16356 0.00004 0.00000 0.04081 0.04086 1.20443 D35 0.77680 0.00008 0.00000 0.02036 0.02043 0.79723 D36 -1.18830 0.00008 0.00000 0.01798 0.01818 -1.17012 D37 2.97345 0.00006 0.00000 0.01339 0.01353 2.98698 D38 1.02200 0.00000 0.00000 0.01044 0.01044 1.03244 D39 3.11390 0.00001 0.00000 0.01190 0.01190 3.12580 D40 -1.07321 0.00001 0.00000 0.01131 0.01131 -1.06190 D41 -3.13065 -0.00001 0.00000 0.00776 0.00776 -3.12289 D42 -1.03875 0.00000 0.00000 0.00922 0.00922 -1.02953 D43 1.05732 0.00000 0.00000 0.00863 0.00863 1.06595 D44 -1.07273 0.00001 0.00000 0.01054 0.01054 -1.06219 D45 1.01917 0.00002 0.00000 0.01200 0.01200 1.03117 D46 3.11524 0.00002 0.00000 0.01141 0.01141 3.12665 D47 2.03597 -0.00061 0.00000 -0.91009 -0.91009 1.12588 D48 -0.62249 0.00012 0.00000 0.02034 0.02052 -0.60197 Item Value Threshold Converged? Maximum Force 0.002059 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.959147 0.001800 NO RMS Displacement 0.152288 0.001200 NO Predicted change in Energy=-8.080007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470337 -0.453530 1.597223 2 1 0 -1.135180 -1.459460 1.866797 3 1 0 -1.196197 0.227938 2.400522 4 1 0 -2.551567 -0.471219 1.494493 5 6 0 -0.816445 -0.027130 0.319205 6 1 0 -0.895654 1.284953 0.097564 7 6 0 0.711395 0.147207 0.287506 8 1 0 1.003343 0.484694 1.288560 9 6 0 1.532907 -1.051845 -0.139788 10 1 0 1.280556 -1.300406 -1.170117 11 1 0 1.223982 -1.899380 0.475693 12 6 0 3.030866 -0.812752 0.006679 13 1 0 3.291701 -0.581892 1.040610 14 1 0 3.593064 -1.696191 -0.292508 15 1 0 3.354473 0.021221 -0.614352 16 8 0 -1.190527 -0.710621 -0.824457 17 8 0 -2.602326 -0.649754 -1.019237 18 1 0 -2.743408 0.295131 -1.165160 19 8 0 0.895263 1.211546 -0.636894 20 8 0 -0.059925 2.156747 -0.248218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094028 0.000000 3 H 1.088504 1.770847 0.000000 4 H 1.086244 1.766744 1.773904 0.000000 5 C 1.497572 2.132652 2.130998 2.142234 0.000000 6 H 2.366761 3.274043 2.551709 2.788835 1.333026 7 C 2.614612 2.912967 2.847852 3.533581 1.538081 8 H 2.663574 2.947435 2.477975 3.686945 2.124439 9 C 3.520605 3.363216 3.941957 4.437447 2.603876 10 H 3.992841 3.883803 4.606474 4.740555 2.869969 11 H 3.256942 2.773869 3.753361 4.163217 2.773654 12 C 4.787452 4.608059 4.968056 5.787383 3.939122 13 H 4.796175 4.588026 4.758825 5.861915 4.207737 14 H 5.545567 5.203357 5.821658 6.515399 4.754338 15 H 5.328718 5.339054 5.462673 6.290551 4.274391 16 O 2.451310 2.794042 3.358781 2.699495 1.383857 17 O 2.857581 3.337265 3.800302 2.520574 2.316994 18 H 3.132405 3.854576 3.887475 2.774500 2.453646 19 O 3.655108 4.186340 3.816750 4.388069 2.319135 20 O 3.494061 4.325092 3.468031 4.018897 2.379834 6 7 8 9 10 6 H 0.000000 7 C 1.978168 0.000000 8 H 2.380142 1.096011 0.000000 9 C 3.378589 1.514987 2.163692 0.000000 10 H 3.609291 2.131711 3.050987 1.089515 0.000000 11 H 3.843932 2.118178 2.528486 1.092047 1.752330 12 C 4.452660 2.525932 2.727166 1.523975 2.164773 13 H 4.680639 2.785091 2.536861 2.169689 3.073806 14 H 5.402588 3.469661 3.736668 2.163966 2.504903 15 H 4.490815 2.795546 3.060015 2.166745 2.521251 16 O 2.217970 2.364241 3.272107 2.828834 2.563899 17 O 2.811240 3.650133 4.428742 4.246795 3.939909 18 H 2.447124 3.750704 4.482725 4.599196 4.328747 19 O 1.937059 1.421668 2.060914 2.403465 2.596668 20 O 1.256198 2.218150 2.507587 3.583844 3.820824 11 12 13 14 15 11 H 0.000000 12 C 2.159992 0.000000 13 H 2.516022 1.091029 0.000000 14 H 2.498793 1.089056 1.763430 0.000000 15 H 3.068533 1.088996 1.762551 1.763523 0.000000 16 O 2.988878 4.303647 4.856481 4.912948 4.608336 17 O 4.293835 5.728170 6.243968 6.325032 6.008127 18 H 4.821666 5.995236 6.485147 6.699087 6.128831 19 O 3.320207 3.012104 3.431232 3.981416 2.732233 20 O 4.315627 4.293703 4.516040 5.309560 4.043839 16 17 18 19 20 16 O 0.000000 17 O 1.426472 0.000000 18 H 1.881238 0.966440 0.000000 19 O 2.842609 3.980422 3.789302 0.000000 20 O 3.135620 3.864547 3.392267 1.398877 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413388 -0.755517 1.574985 2 1 0 -1.051671 -1.785498 1.647060 3 1 0 -1.133108 -0.227333 2.484549 4 1 0 -2.496261 -0.780095 1.493083 5 6 0 -0.799943 -0.085225 0.384559 6 1 0 -0.910761 1.242926 0.410876 7 6 0 0.722865 0.128837 0.354110 8 1 0 1.032697 0.283020 1.394049 9 6 0 1.557306 -0.950726 -0.304250 10 1 0 1.284554 -1.011181 -1.357338 11 1 0 1.280664 -1.904383 0.150255 12 6 0 3.053363 -0.706591 -0.147057 13 1 0 3.335037 -0.663987 0.906123 14 1 0 3.625495 -1.505915 -0.615874 15 1 0 3.344813 0.235118 -0.609825 16 8 0 -1.188494 -0.555089 -0.857744 17 8 0 -2.605612 -0.493505 -1.008756 18 1 0 -2.769076 0.458399 -0.974619 19 8 0 0.862548 1.349427 -0.361284 20 8 0 -0.101393 2.183449 0.214981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1643847 1.0929788 0.9522173 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.7860807920 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.7745296710 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.20D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997440 -0.069862 -0.003330 -0.014861 Ang= -8.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 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) = -497.808399749 A.U. after 18 cycles NFock= 18 Conv=0.76D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7599, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230120 0.000528002 0.000233618 2 1 -0.000282983 0.000029480 -0.000114893 3 1 -0.000248624 0.000127046 -0.000032401 4 1 -0.000414425 -0.000286314 0.000580343 5 6 -0.001003002 -0.005651178 -0.002628419 6 1 0.000881919 0.001158536 -0.001346627 7 6 -0.000243775 0.002084538 -0.001578910 8 1 0.000041949 -0.000119893 0.000284501 9 6 -0.000266414 0.000399379 -0.000221456 10 1 -0.000050321 -0.000075393 -0.000077541 11 1 0.000153471 -0.000151138 0.000109331 12 6 -0.000150027 0.000216421 -0.000078340 13 1 0.000048952 -0.000058349 0.000066885 14 1 -0.000019291 -0.000081563 0.000011345 15 1 0.000017708 -0.000015839 -0.000067071 16 8 -0.001014542 0.004791463 0.000414068 17 8 0.002673485 0.000007485 0.005630156 18 1 0.000263541 -0.000387089 -0.003368172 19 8 -0.001284173 0.001329954 0.001974131 20 8 0.001126671 -0.003845548 0.000209453 ------------------------------------------------------------------- Cartesian Forces: Max 0.005651178 RMS 0.001583057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006065972 RMS 0.000980741 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.09366 0.00126 0.00192 0.00263 0.00350 Eigenvalues --- 0.00620 0.00924 0.01220 0.02430 0.02769 Eigenvalues --- 0.03190 0.03644 0.03773 0.04334 0.04362 Eigenvalues --- 0.04503 0.04543 0.04815 0.06168 0.06971 Eigenvalues --- 0.07310 0.09299 0.10385 0.11908 0.12067 Eigenvalues --- 0.12117 0.12852 0.13674 0.14029 0.14671 Eigenvalues --- 0.15945 0.16379 0.17599 0.20152 0.20442 Eigenvalues --- 0.22870 0.25013 0.26816 0.27538 0.28282 Eigenvalues --- 0.28565 0.30121 0.31694 0.32253 0.32319 Eigenvalues --- 0.32508 0.32723 0.33020 0.33389 0.33587 Eigenvalues --- 0.33738 0.34223 0.44085 0.48499 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 -0.73886 0.59555 0.15427 -0.10690 0.07461 D5 A35 D2 D24 D23 1 -0.06744 0.06613 -0.06159 0.05974 -0.05973 RFO step: Lambda0=1.821675307D-05 Lambda=-3.59160657D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03282606 RMS(Int)= 0.03454348 Iteration 2 RMS(Cart)= 0.03262861 RMS(Int)= 0.01520080 Iteration 3 RMS(Cart)= 0.02468423 RMS(Int)= 0.00192403 Iteration 4 RMS(Cart)= 0.00179090 RMS(Int)= 0.00003728 Iteration 5 RMS(Cart)= 0.00000547 RMS(Int)= 0.00003713 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06741 -0.00014 0.00000 -0.00018 -0.00018 2.06723 R2 2.05697 -0.00001 0.00000 -0.00012 -0.00012 2.05686 R3 2.05270 0.00036 0.00000 0.00057 0.00057 2.05328 R4 2.83000 0.00097 0.00000 0.00319 0.00319 2.83319 R5 2.51905 -0.00023 0.00000 -0.02151 -0.02155 2.49750 R6 2.90655 -0.00002 0.00000 0.00370 0.00370 2.91025 R7 2.61511 -0.00491 0.00000 -0.01288 -0.01288 2.60223 R8 2.37387 -0.00156 0.00000 0.01843 0.01842 2.39229 R9 2.07116 0.00023 0.00000 0.00092 0.00092 2.07208 R10 2.86291 -0.00026 0.00000 -0.00066 -0.00066 2.86225 R11 2.68656 -0.00163 0.00000 -0.00695 -0.00696 2.67960 R12 2.05888 0.00010 0.00000 0.00044 0.00044 2.05933 R13 2.06367 0.00014 0.00000 0.00034 0.00034 2.06401 R14 2.87989 -0.00010 0.00000 -0.00005 -0.00005 2.87985 R15 2.06175 0.00006 0.00000 0.00020 0.00020 2.06194 R16 2.05802 0.00005 0.00000 0.00033 0.00033 2.05835 R17 2.05790 0.00003 0.00000 0.00004 0.00004 2.05794 R18 2.69564 -0.00323 0.00000 -0.00609 -0.00609 2.68955 R19 1.82631 0.00009 0.00000 -0.00340 -0.00340 1.82291 R20 2.64349 -0.00288 0.00000 -0.01134 -0.01127 2.63223 A1 1.89299 0.00010 0.00000 0.00134 0.00134 1.89433 A2 1.88943 -0.00048 0.00000 -0.00127 -0.00129 1.88814 A3 1.91592 -0.00005 0.00000 0.00365 0.00364 1.91957 A4 1.90782 -0.00043 0.00000 -0.00382 -0.00382 1.90400 A5 1.91938 -0.00007 0.00000 -0.00409 -0.00409 1.91529 A6 1.93751 0.00091 0.00000 0.00417 0.00417 1.94168 A7 1.97817 0.00019 0.00000 -0.01144 -0.01135 1.96682 A8 2.07555 0.00054 0.00000 -0.00290 -0.00293 2.07262 A9 2.03377 -0.00045 0.00000 0.00164 0.00163 2.03540 A10 1.51480 -0.00074 0.00000 0.00563 0.00555 1.52035 A11 1.90993 0.00011 0.00000 0.00534 0.00528 1.91521 A12 1.88333 0.00032 0.00000 0.00304 0.00307 1.88640 A13 2.33136 -0.00044 0.00000 -0.00459 -0.00477 2.32659 A14 1.85530 -0.00009 0.00000 -0.00309 -0.00307 1.85222 A15 2.04289 -0.00021 0.00000 0.00117 0.00116 2.04404 A16 1.79951 0.00047 0.00000 0.00399 0.00395 1.80346 A17 1.93572 0.00022 0.00000 -0.00076 -0.00076 1.93495 A18 1.90594 -0.00016 0.00000 0.00037 0.00032 1.90627 A19 1.91666 -0.00022 0.00000 -0.00142 -0.00134 1.91531 A20 1.89831 0.00001 0.00000 0.00097 0.00097 1.89928 A21 1.87747 0.00011 0.00000 0.00166 0.00166 1.87913 A22 1.96246 -0.00003 0.00000 0.00017 0.00017 1.96262 A23 1.86545 0.00000 0.00000 -0.00020 -0.00020 1.86525 A24 1.93301 -0.00002 0.00000 -0.00154 -0.00154 1.93147 A25 1.92373 -0.00007 0.00000 -0.00097 -0.00097 1.92276 A26 1.93828 0.00006 0.00000 0.00017 0.00017 1.93845 A27 1.93237 -0.00010 0.00000 -0.00056 -0.00056 1.93181 A28 1.93631 0.00002 0.00000 0.00046 0.00046 1.93677 A29 1.88449 -0.00002 0.00000 -0.00066 -0.00066 1.88384 A30 1.88320 0.00002 0.00000 0.00049 0.00049 1.88369 A31 1.88721 0.00002 0.00000 0.00008 0.00008 1.88729 A32 1.93832 -0.00251 0.00000 -0.01188 -0.01188 1.92645 A33 1.77911 0.00031 0.00000 -0.01524 -0.01524 1.76388 A34 1.80995 -0.00029 0.00000 0.00071 0.00059 1.81054 A35 1.63267 0.00110 0.00000 0.00127 0.00121 1.63388 D1 -2.86070 0.00013 0.00000 -0.00431 -0.00430 -2.86500 D2 -1.12033 -0.00040 0.00000 -0.00601 -0.00602 -1.12634 D3 1.18250 0.00022 0.00000 -0.00249 -0.00248 1.18002 D4 -0.77933 0.00018 0.00000 -0.00293 -0.00292 -0.78225 D5 0.96104 -0.00035 0.00000 -0.00463 -0.00464 0.95640 D6 -3.01931 0.00027 0.00000 -0.00111 -0.00110 -3.02042 D7 1.33421 0.00019 0.00000 -0.00772 -0.00772 1.32649 D8 3.07458 -0.00034 0.00000 -0.00942 -0.00944 3.06514 D9 -0.90578 0.00028 0.00000 -0.00590 -0.00590 -0.91168 D10 2.31358 -0.00002 0.00000 -0.03592 -0.03588 2.27770 D11 0.21534 -0.00030 0.00000 -0.03321 -0.03311 0.18223 D12 -1.66726 -0.00039 0.00000 -0.03872 -0.03867 -1.70594 D13 -0.56130 0.00030 0.00000 0.02882 0.02883 -0.53247 D14 1.61211 0.00037 0.00000 0.02611 0.02612 1.63823 D15 -2.56546 0.00031 0.00000 0.02791 0.02798 -2.53747 D16 1.44558 0.00019 0.00000 0.01829 0.01834 1.46392 D17 -2.66419 0.00026 0.00000 0.01557 0.01563 -2.64856 D18 -0.55858 0.00020 0.00000 0.01737 0.01750 -0.54108 D19 -2.92834 0.00008 0.00000 0.02589 0.02589 -2.90245 D20 -0.75493 0.00015 0.00000 0.02318 0.02318 -0.73175 D21 1.35069 0.00009 0.00000 0.02498 0.02505 1.37573 D22 0.98168 -0.00045 0.00000 -0.05885 -0.05883 0.92284 D23 -1.29099 -0.00041 0.00000 -0.04908 -0.04911 -1.34011 D24 -2.91343 0.00026 0.00000 -0.05830 -0.05828 -2.97171 D25 0.24158 0.00023 0.00000 0.02914 0.02918 0.27075 D26 1.09970 0.00010 0.00000 -0.00667 -0.00667 1.09302 D27 -0.91482 0.00003 0.00000 -0.00781 -0.00782 -0.92264 D28 -3.03605 0.00006 0.00000 -0.00783 -0.00784 -3.04388 D29 -3.05122 0.00000 0.00000 -0.01062 -0.01061 -3.06183 D30 1.21744 -0.00007 0.00000 -0.01176 -0.01175 1.20569 D31 -0.90378 -0.00004 0.00000 -0.01178 -0.01177 -0.91556 D32 -0.94301 -0.00021 0.00000 -0.01158 -0.01158 -0.95459 D33 -2.95753 -0.00027 0.00000 -0.01272 -0.01272 -2.97025 D34 1.20443 -0.00024 0.00000 -0.01274 -0.01274 1.19169 D35 0.79723 -0.00010 0.00000 -0.00864 -0.00860 0.78864 D36 -1.17012 -0.00016 0.00000 -0.00718 -0.00712 -1.17724 D37 2.98698 -0.00019 0.00000 -0.00558 -0.00554 2.98144 D38 1.03244 0.00007 0.00000 -0.00001 -0.00001 1.03243 D39 3.12580 0.00002 0.00000 -0.00109 -0.00109 3.12472 D40 -1.06190 -0.00001 0.00000 -0.00105 -0.00105 -1.06295 D41 -3.12289 0.00005 0.00000 0.00025 0.00025 -3.12264 D42 -1.02953 0.00000 0.00000 -0.00083 -0.00083 -1.03036 D43 1.06595 -0.00003 0.00000 -0.00079 -0.00080 1.06516 D44 -1.06219 -0.00001 0.00000 -0.00156 -0.00156 -1.06375 D45 1.03117 -0.00006 0.00000 -0.00264 -0.00264 1.02853 D46 3.12665 -0.00009 0.00000 -0.00260 -0.00260 3.12405 D47 1.12588 0.00607 0.00000 0.54587 0.54587 1.67175 D48 -0.60197 -0.00013 0.00000 -0.00726 -0.00723 -0.60920 Item Value Threshold Converged? Maximum Force 0.006066 0.000450 NO RMS Force 0.000981 0.000300 NO Maximum Displacement 0.661903 0.001800 NO RMS Displacement 0.084537 0.001200 NO Predicted change in Energy=-2.361792D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467993 -0.428730 1.627188 2 1 0 -1.148503 -1.440429 1.893784 3 1 0 -1.177228 0.248349 2.428267 4 1 0 -2.550761 -0.427915 1.536645 5 6 0 -0.815198 -0.006371 0.345296 6 1 0 -0.887617 1.297470 0.141735 7 6 0 0.716287 0.152047 0.310977 8 1 0 1.013755 0.455688 1.321728 9 6 0 1.523657 -1.042532 -0.152993 10 1 0 1.260116 -1.264898 -1.186749 11 1 0 1.215626 -1.903173 0.444813 12 6 0 3.024915 -0.818611 -0.016950 13 1 0 3.298635 -0.614213 1.019327 14 1 0 3.576375 -1.699906 -0.341971 15 1 0 3.349313 0.026541 -0.622292 16 8 0 -1.201168 -0.676943 -0.793827 17 8 0 -2.618108 -0.654806 -0.925840 18 1 0 -2.737317 0.099325 -1.515424 19 8 0 0.912781 1.237931 -0.579486 20 8 0 -0.031586 2.176435 -0.170110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093930 0.000000 3 H 1.088443 1.771573 0.000000 4 H 1.086548 1.766086 1.771698 0.000000 5 C 1.499258 2.136687 2.129488 2.146903 0.000000 6 H 2.350143 3.260956 2.532342 2.772865 1.321622 7 C 2.615490 2.918682 2.842110 3.537262 1.540039 8 H 2.652277 2.932213 2.463296 3.678685 2.124145 9 C 3.534935 3.389404 3.952728 4.453484 2.606178 10 H 4.007492 3.914325 4.615073 4.758172 2.870188 11 H 3.282347 2.811185 3.780065 4.189768 2.780649 12 C 4.800148 4.631953 4.977499 5.801247 3.941754 13 H 4.808808 4.606989 4.771004 5.875182 4.212768 14 H 5.562295 5.233585 5.836665 6.533679 4.756713 15 H 5.336090 5.358450 5.463028 6.299080 4.275565 16 O 2.448289 2.794448 3.352406 2.704536 1.377040 17 O 2.809239 3.275244 3.760565 2.473832 2.299290 18 H 3.430166 4.064219 4.243676 3.102888 2.677310 19 O 3.649007 4.188027 3.793941 4.387389 2.321513 20 O 3.475692 4.311482 3.432430 4.005234 2.375781 6 7 8 9 10 6 H 0.000000 7 C 1.978167 0.000000 8 H 2.390857 1.096496 0.000000 9 C 3.372938 1.514640 2.163207 0.000000 10 H 3.597687 2.132291 3.051813 1.089748 0.000000 11 H 3.841823 2.119241 2.524670 1.092227 1.752532 12 C 4.450942 2.525763 2.731421 1.523950 2.163820 13 H 4.685019 2.785218 2.541025 2.169871 3.073389 14 H 5.398654 3.469320 3.739185 2.163679 2.503585 15 H 4.488939 2.796349 3.068910 2.167066 2.520152 16 O 2.207238 2.363144 3.265626 2.822941 2.560859 17 O 2.818812 3.646768 4.413070 4.231056 3.934578 18 H 2.757376 3.907160 4.716670 4.616920 4.236579 19 O 1.940396 1.417983 2.058328 2.399078 2.598761 20 O 1.265945 2.211087 2.505851 3.575028 3.813767 11 12 13 14 15 11 H 0.000000 12 C 2.159404 0.000000 13 H 2.516030 1.091133 0.000000 14 H 2.496694 1.089233 1.763236 0.000000 15 H 3.068407 1.089015 1.762965 1.763733 0.000000 16 O 2.979726 4.299231 4.851772 4.906684 4.607731 17 O 4.258477 5.718096 6.228416 6.309101 6.013857 18 H 4.845440 6.024230 6.585349 6.669103 6.152239 19 O 3.317746 3.001153 3.417446 3.972660 2.721394 20 O 4.310090 4.282051 4.504759 5.298391 4.031996 16 17 18 19 20 16 O 0.000000 17 O 1.423248 0.000000 18 H 1.866293 0.964642 0.000000 19 O 2.860327 4.021143 3.936448 0.000000 20 O 3.146223 3.908600 3.666775 1.392914 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437492 -0.636869 1.603067 2 1 0 -1.102256 -1.669755 1.735150 3 1 0 -1.145693 -0.063411 2.480966 4 1 0 -2.521187 -0.639565 1.524421 5 6 0 -0.805308 -0.045583 0.378935 6 1 0 -0.896405 1.272436 0.344117 7 6 0 0.723565 0.137178 0.349482 8 1 0 1.029219 0.313653 1.387621 9 6 0 1.540203 -0.977211 -0.271303 10 1 0 1.267183 -1.069680 -1.322237 11 1 0 1.250066 -1.911207 0.214939 12 6 0 3.040062 -0.751617 -0.123131 13 1 0 3.323514 -0.677148 0.927907 14 1 0 3.598572 -1.576566 -0.563533 15 1 0 3.346667 0.168204 -0.618990 16 8 0 -1.196399 -0.570835 -0.832427 17 8 0 -2.614975 -0.551742 -0.946073 18 1 0 -2.750587 0.269638 -1.433389 19 8 0 0.895892 1.330299 -0.397139 20 8 0 -0.055177 2.195779 0.138231 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1665685 1.0918902 0.9499891 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.9035834751 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.8922135212 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999690 0.024178 0.000982 0.005857 Ang= 2.85 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.810510774 A.U. after 17 cycles NFock= 17 Conv=0.93D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, 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 0.000090859 0.000237352 -0.000050447 2 1 0.000021213 -0.000030689 -0.000016510 3 1 0.000070409 -0.000034393 0.000043586 4 1 0.000088274 0.000131215 -0.000149472 5 6 0.000073455 0.000209693 0.001607407 6 1 -0.000156647 -0.000398535 -0.000437777 7 6 0.000029490 -0.000018560 0.000211831 8 1 -0.000001988 -0.000173828 0.000042579 9 6 -0.000010315 0.000033572 -0.000126300 10 1 -0.000036958 -0.000055583 0.000035002 11 1 0.000045707 0.000014442 0.000021845 12 6 0.000004406 0.000023619 -0.000035656 13 1 0.000002099 0.000003807 -0.000005543 14 1 -0.000001327 -0.000004955 0.000008864 15 1 0.000006789 -0.000010799 -0.000007472 16 8 -0.001208111 0.000262548 -0.001770921 17 8 0.000562069 0.000028433 0.000970620 18 1 0.000304677 -0.000420699 -0.000536775 19 8 0.000259195 -0.000005005 -0.000085143 20 8 -0.000143294 0.000208366 0.000280284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001770921 RMS 0.000406954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001264642 RMS 0.000216768 Search for a saddle point. Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09368 0.00149 0.00194 0.00265 0.00359 Eigenvalues --- 0.00684 0.00977 0.01220 0.02433 0.02774 Eigenvalues --- 0.03190 0.03644 0.03773 0.04334 0.04362 Eigenvalues --- 0.04503 0.04543 0.04815 0.06172 0.06971 Eigenvalues --- 0.07310 0.09308 0.10385 0.11912 0.12068 Eigenvalues --- 0.12118 0.12853 0.13674 0.14030 0.14675 Eigenvalues --- 0.15945 0.16379 0.17600 0.20153 0.20445 Eigenvalues --- 0.22873 0.25019 0.26819 0.27570 0.28338 Eigenvalues --- 0.28566 0.30123 0.31740 0.32261 0.32328 Eigenvalues --- 0.32508 0.32723 0.33020 0.33389 0.33589 Eigenvalues --- 0.33739 0.34223 0.44098 0.48499 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 -0.73842 0.59586 0.15386 -0.10762 0.07470 D5 A35 D2 D24 D23 1 -0.06827 0.06612 -0.06245 0.06028 -0.06002 RFO step: Lambda0=4.562984310D-07 Lambda=-2.61978167D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03174138 RMS(Int)= 0.00169302 Iteration 2 RMS(Cart)= 0.00155354 RMS(Int)= 0.00001748 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00001742 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06723 0.00003 0.00000 0.00004 0.00004 2.06727 R2 2.05686 0.00003 0.00000 -0.00007 -0.00007 2.05679 R3 2.05328 -0.00008 0.00000 -0.00027 -0.00027 2.05301 R4 2.83319 -0.00035 0.00000 -0.00240 -0.00240 2.83079 R5 2.49750 -0.00026 0.00000 -0.00443 -0.00445 2.49306 R6 2.91025 0.00007 0.00000 0.00066 0.00065 2.91090 R7 2.60223 0.00126 0.00000 0.00583 0.00583 2.60806 R8 2.39229 0.00006 0.00000 0.00012 0.00012 2.39241 R9 2.07208 -0.00001 0.00000 -0.00010 -0.00010 2.07197 R10 2.86225 0.00004 0.00000 0.00024 0.00024 2.86250 R11 2.67960 0.00010 0.00000 0.00037 0.00038 2.67998 R12 2.05933 -0.00001 0.00000 -0.00019 -0.00019 2.05914 R13 2.06401 -0.00001 0.00000 0.00000 0.00000 2.06401 R14 2.87985 0.00001 0.00000 0.00013 0.00013 2.87998 R15 2.06194 0.00000 0.00000 0.00001 0.00001 2.06195 R16 2.05835 0.00000 0.00000 0.00004 0.00004 2.05839 R17 2.05794 0.00000 0.00000 -0.00009 -0.00009 2.05785 R18 2.68955 -0.00091 0.00000 -0.00397 -0.00397 2.68558 R19 1.82291 -0.00004 0.00000 -0.00120 -0.00120 1.82170 R20 2.63223 0.00024 0.00000 0.00283 0.00286 2.63508 A1 1.89433 -0.00002 0.00000 0.00061 0.00061 1.89494 A2 1.88814 0.00013 0.00000 0.00114 0.00114 1.88928 A3 1.91957 0.00001 0.00000 0.00190 0.00190 1.92147 A4 1.90400 0.00010 0.00000 0.00028 0.00028 1.90428 A5 1.91529 0.00006 0.00000 -0.00170 -0.00170 1.91359 A6 1.94168 -0.00027 0.00000 -0.00213 -0.00214 1.93954 A7 1.96682 -0.00007 0.00000 -0.00343 -0.00340 1.96342 A8 2.07262 -0.00009 0.00000 0.00021 0.00024 2.07286 A9 2.03540 0.00010 0.00000 0.00053 0.00051 2.03591 A10 1.52035 0.00010 0.00000 0.00391 0.00386 1.52421 A11 1.91521 -0.00005 0.00000 -0.00073 -0.00073 1.91448 A12 1.88640 0.00000 0.00000 0.00010 0.00010 1.88650 A13 2.32659 0.00005 0.00000 0.00084 0.00073 2.32731 A14 1.85222 0.00000 0.00000 -0.00040 -0.00040 1.85183 A15 2.04404 0.00004 0.00000 0.00068 0.00070 2.04474 A16 1.80346 -0.00004 0.00000 0.00160 0.00155 1.80501 A17 1.93495 -0.00003 0.00000 -0.00134 -0.00135 1.93361 A18 1.90627 0.00003 0.00000 0.00053 0.00053 1.90680 A19 1.91531 0.00000 0.00000 -0.00083 -0.00081 1.91450 A20 1.89928 0.00001 0.00000 0.00145 0.00145 1.90073 A21 1.87913 -0.00001 0.00000 -0.00058 -0.00058 1.87855 A22 1.96262 0.00001 0.00000 -0.00022 -0.00022 1.96241 A23 1.86525 -0.00001 0.00000 -0.00012 -0.00012 1.86513 A24 1.93147 -0.00001 0.00000 -0.00016 -0.00016 1.93130 A25 1.92276 0.00000 0.00000 -0.00035 -0.00035 1.92241 A26 1.93845 0.00001 0.00000 0.00007 0.00007 1.93853 A27 1.93181 -0.00001 0.00000 -0.00023 -0.00023 1.93158 A28 1.93677 0.00001 0.00000 0.00017 0.00017 1.93694 A29 1.88384 0.00000 0.00000 -0.00003 -0.00003 1.88380 A30 1.88369 0.00000 0.00000 -0.00014 -0.00014 1.88354 A31 1.88729 0.00000 0.00000 0.00016 0.00016 1.88745 A32 1.92645 0.00002 0.00000 -0.00017 -0.00017 1.92628 A33 1.76388 -0.00047 0.00000 -0.00661 -0.00661 1.75726 A34 1.81054 -0.00007 0.00000 0.00037 0.00035 1.81089 A35 1.63388 -0.00001 0.00000 -0.00123 -0.00127 1.63260 D1 -2.86500 -0.00007 0.00000 -0.03044 -0.03042 -2.89541 D2 -1.12634 -0.00004 0.00000 -0.02758 -0.02760 -1.15395 D3 1.18002 -0.00002 0.00000 -0.02655 -0.02655 1.15348 D4 -0.78225 -0.00005 0.00000 -0.02957 -0.02955 -0.81181 D5 0.95640 -0.00002 0.00000 -0.02672 -0.02674 0.92966 D6 -3.02042 0.00000 0.00000 -0.02568 -0.02568 -3.04610 D7 1.32649 -0.00007 0.00000 -0.03174 -0.03172 1.29477 D8 3.06514 -0.00003 0.00000 -0.02889 -0.02890 3.03624 D9 -0.91168 -0.00002 0.00000 -0.02785 -0.02785 -0.93953 D10 2.27770 -0.00015 0.00000 -0.02433 -0.02434 2.25336 D11 0.18223 -0.00009 0.00000 -0.02571 -0.02572 0.15650 D12 -1.70594 -0.00012 0.00000 -0.02718 -0.02717 -1.73311 D13 -0.53247 0.00010 0.00000 0.01736 0.01735 -0.51512 D14 1.63823 0.00009 0.00000 0.01573 0.01573 1.65396 D15 -2.53747 0.00008 0.00000 0.01625 0.01626 -2.52122 D16 1.46392 0.00005 0.00000 0.01570 0.01570 1.47962 D17 -2.64856 0.00005 0.00000 0.01407 0.01408 -2.63448 D18 -0.54108 0.00003 0.00000 0.01459 0.01460 -0.52648 D19 -2.90245 0.00004 0.00000 0.01622 0.01621 -2.88624 D20 -0.73175 0.00003 0.00000 0.01459 0.01459 -0.71716 D21 1.37573 0.00002 0.00000 0.01510 0.01511 1.39084 D22 0.92284 -0.00015 0.00000 -0.04154 -0.04154 0.88130 D23 -1.34011 -0.00009 0.00000 -0.03643 -0.03646 -1.37657 D24 -2.97171 -0.00018 0.00000 -0.04058 -0.04055 -3.01227 D25 0.27075 0.00008 0.00000 0.02248 0.02247 0.29323 D26 1.09302 -0.00006 0.00000 -0.01366 -0.01368 1.07935 D27 -0.92264 -0.00005 0.00000 -0.01396 -0.01397 -0.93661 D28 -3.04388 -0.00005 0.00000 -0.01298 -0.01300 -3.05688 D29 -3.06183 -0.00005 0.00000 -0.01481 -0.01481 -3.07665 D30 1.20569 -0.00005 0.00000 -0.01511 -0.01511 1.19058 D31 -0.91556 -0.00004 0.00000 -0.01413 -0.01413 -0.92969 D32 -0.95459 -0.00003 0.00000 -0.01556 -0.01555 -0.97014 D33 -2.97025 -0.00002 0.00000 -0.01586 -0.01584 -2.98610 D34 1.19169 -0.00002 0.00000 -0.01488 -0.01487 1.17682 D35 0.78864 -0.00008 0.00000 -0.00811 -0.00812 0.78051 D36 -1.17724 -0.00008 0.00000 -0.00863 -0.00863 -1.18587 D37 2.98144 -0.00007 0.00000 -0.00678 -0.00679 2.97466 D38 1.03243 -0.00001 0.00000 -0.00474 -0.00474 1.02770 D39 3.12472 -0.00001 0.00000 -0.00488 -0.00488 3.11984 D40 -1.06295 -0.00002 0.00000 -0.00472 -0.00472 -1.06767 D41 -3.12264 0.00001 0.00000 -0.00314 -0.00314 -3.12578 D42 -1.03036 0.00001 0.00000 -0.00328 -0.00328 -1.03364 D43 1.06516 0.00000 0.00000 -0.00312 -0.00312 1.06204 D44 -1.06375 -0.00001 0.00000 -0.00361 -0.00361 -1.06736 D45 1.02853 -0.00001 0.00000 -0.00375 -0.00375 1.02478 D46 3.12405 -0.00001 0.00000 -0.00359 -0.00359 3.12046 D47 1.67175 0.00125 0.00000 0.15236 0.15236 1.82412 D48 -0.60920 0.00000 0.00000 -0.00461 -0.00457 -0.61377 Item Value Threshold Converged? Maximum Force 0.001265 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.205970 0.001800 NO RMS Displacement 0.032196 0.001200 NO Predicted change in Energy=-1.362987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474008 -0.412860 1.628519 2 1 0 -1.186200 -1.437271 1.882438 3 1 0 -1.160126 0.245713 2.436224 4 1 0 -2.556123 -0.375666 1.539508 5 6 0 -0.812480 0.005985 0.351441 6 1 0 -0.879710 1.308303 0.151651 7 6 0 0.720569 0.153663 0.324479 8 1 0 1.016769 0.436396 1.341589 9 6 0 1.521587 -1.038446 -0.156943 10 1 0 1.250892 -1.251429 -1.190721 11 1 0 1.215665 -1.903614 0.435387 12 6 0 3.024352 -0.819518 -0.028898 13 1 0 3.305056 -0.621379 1.006732 14 1 0 3.571070 -1.700832 -0.361848 15 1 0 3.347644 0.027843 -0.631650 16 8 0 -1.198952 -0.660709 -0.793505 17 8 0 -2.615765 -0.674310 -0.903566 18 1 0 -2.748147 -0.009670 -1.589156 19 8 0 0.930034 1.253295 -0.546260 20 8 0 -0.016146 2.189764 -0.131301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093950 0.000000 3 H 1.088407 1.771946 0.000000 4 H 1.086407 1.766718 1.771728 0.000000 5 C 1.497991 2.136961 2.127122 2.144167 0.000000 6 H 2.344510 3.260020 2.535154 2.751774 1.319268 7 C 2.614887 2.931565 2.829303 3.534571 1.540381 8 H 2.647174 2.942145 2.444066 3.669356 2.124099 9 C 3.542996 3.413246 3.945271 4.465976 2.607136 10 H 4.009538 3.926610 4.605343 4.765971 2.866507 11 H 3.298523 2.842603 3.777213 4.216645 2.786931 12 C 4.811200 4.665145 4.972062 5.813657 3.943019 13 H 4.823852 4.648002 4.767929 5.890471 4.216289 14 H 5.574338 5.266679 5.831163 6.550856 4.757890 15 H 5.343305 5.387294 5.457042 6.303270 4.274760 16 O 2.450160 2.786374 3.354737 2.714058 1.380124 17 O 2.789877 3.222977 3.757596 2.461981 2.299930 18 H 3.484167 4.065671 4.334826 3.155846 2.740980 19 O 3.644880 4.197162 3.778784 4.376898 2.323361 20 O 3.463520 4.310400 3.417632 3.978004 2.374042 6 7 8 9 10 6 H 0.000000 7 C 1.980897 0.000000 8 H 2.402666 1.096442 0.000000 9 C 3.371748 1.514768 2.162313 0.000000 10 H 3.590774 2.133391 3.052239 1.089649 0.000000 11 H 3.845453 2.118917 2.517222 1.092227 1.752374 12 C 4.449935 2.525743 2.736046 1.524017 2.163687 13 H 4.686907 2.783116 2.543084 2.169988 3.073329 14 H 5.397038 3.469230 3.740842 2.163590 2.504440 15 H 4.485940 2.798489 3.081163 2.167211 2.519021 16 O 2.207316 2.365935 3.266754 2.819438 2.551170 17 O 2.838683 3.650308 4.412446 4.219920 3.920021 18 H 2.873764 3.964929 4.791954 4.619550 4.206309 19 O 1.940432 1.418187 2.058840 2.398662 2.606132 20 O 1.266008 2.212733 2.512094 3.575838 3.817010 11 12 13 14 15 11 H 0.000000 12 C 2.159207 0.000000 13 H 2.517165 1.091138 0.000000 14 H 2.494923 1.089252 1.763234 0.000000 15 H 3.068294 1.088967 1.762839 1.763811 0.000000 16 O 2.980833 4.294898 4.850617 4.901153 4.601286 17 O 4.240735 5.709383 6.221588 6.294770 6.010757 18 H 4.837107 6.034237 6.614688 6.655736 6.170648 19 O 3.318327 2.991720 3.401018 3.966856 2.711801 20 O 4.312103 4.279124 4.497558 5.296981 4.029806 16 17 18 19 20 16 O 0.000000 17 O 1.421146 0.000000 18 H 1.859279 0.964004 0.000000 19 O 2.873521 4.051668 4.026379 0.000000 20 O 3.156381 3.944278 3.798247 1.394425 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455988 -0.539623 1.619506 2 1 0 -1.160000 -1.579299 1.787407 3 1 0 -1.139416 0.053480 2.475449 4 1 0 -2.539001 -0.502501 1.542139 5 6 0 -0.807482 -0.014433 0.375483 6 1 0 -0.884118 1.299310 0.282338 7 6 0 0.724385 0.145074 0.348759 8 1 0 1.027238 0.346513 1.383112 9 6 0 1.528518 -0.998842 -0.233778 10 1 0 1.250616 -1.129245 -1.279293 11 1 0 1.232637 -1.911114 0.288882 12 6 0 3.030952 -0.781067 -0.100006 13 1 0 3.318966 -0.665542 0.946075 14 1 0 3.580164 -1.628910 -0.507435 15 1 0 3.344222 0.114415 -0.634630 16 8 0 -1.199363 -0.588816 -0.816681 17 8 0 -2.616925 -0.602830 -0.916563 18 1 0 -2.758897 0.114226 -1.545037 19 8 0 0.920128 1.312930 -0.431658 20 8 0 -0.028180 2.206468 0.065054 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1621909 1.0913497 0.9476725 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.6674679582 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.6561513560 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.16D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999780 0.020608 0.000960 0.003767 Ang= 2.40 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.810665716 A.U. after 16 cycles NFock= 16 Conv=0.94D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, 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 -0.000084357 -0.000025835 0.000062470 2 1 -0.000040098 -0.000000697 -0.000012961 3 1 -0.000005900 0.000008351 -0.000027216 4 1 -0.000045173 -0.000027730 0.000121203 5 6 -0.000044903 -0.000543082 -0.000733241 6 1 0.000033672 0.000184938 -0.000093788 7 6 0.000006519 0.000147469 -0.000191276 8 1 -0.000026137 -0.000019907 0.000025118 9 6 -0.000007338 0.000007475 0.000023197 10 1 -0.000007572 0.000011505 -0.000010394 11 1 0.000007666 -0.000004960 0.000010274 12 6 -0.000003202 0.000004517 -0.000011962 13 1 -0.000001828 0.000001634 0.000004492 14 1 0.000000742 -0.000002752 0.000004312 15 1 -0.000004161 -0.000000297 -0.000001531 16 8 0.000870903 0.000473855 0.000758047 17 8 -0.000485165 0.000170577 -0.000005345 18 1 -0.000153977 -0.000182732 -0.000102534 19 8 -0.000182380 0.000052160 0.000146269 20 8 0.000172690 -0.000254488 0.000034867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870903 RMS 0.000224163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000827879 RMS 0.000123576 Search for a saddle point. Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09392 0.00133 0.00194 0.00265 0.00348 Eigenvalues --- 0.00554 0.00895 0.01221 0.02430 0.02775 Eigenvalues --- 0.03190 0.03645 0.03773 0.04334 0.04363 Eigenvalues --- 0.04503 0.04543 0.04815 0.06174 0.06972 Eigenvalues --- 0.07310 0.09309 0.10385 0.11907 0.12068 Eigenvalues --- 0.12119 0.12855 0.13675 0.14031 0.14671 Eigenvalues --- 0.15945 0.16384 0.17604 0.20155 0.20451 Eigenvalues --- 0.22870 0.25031 0.26846 0.27543 0.28241 Eigenvalues --- 0.28575 0.30134 0.31709 0.32262 0.32322 Eigenvalues --- 0.32511 0.32725 0.33020 0.33390 0.33588 Eigenvalues --- 0.33738 0.34223 0.44118 0.48502 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 0.73770 -0.59646 -0.15234 0.10798 -0.07470 D5 A35 D2 D23 D24 1 0.06850 -0.06549 0.06274 0.06049 -0.05994 RFO step: Lambda0=2.251165767D-07 Lambda=-3.13637914D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01314776 RMS(Int)= 0.00026482 Iteration 2 RMS(Cart)= 0.00024754 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06727 -0.00001 0.00000 -0.00009 -0.00009 2.06717 R2 2.05679 -0.00002 0.00000 -0.00011 -0.00011 2.05668 R3 2.05301 0.00003 0.00000 0.00009 0.00009 2.05310 R4 2.83079 0.00021 0.00000 0.00110 0.00110 2.83189 R5 2.49306 0.00009 0.00000 -0.00078 -0.00078 2.49228 R6 2.91090 -0.00004 0.00000 0.00140 0.00140 2.91230 R7 2.60806 -0.00083 0.00000 -0.00362 -0.00362 2.60444 R8 2.39241 -0.00008 0.00000 0.00314 0.00314 2.39555 R9 2.07197 0.00001 0.00000 0.00003 0.00003 2.07200 R10 2.86250 -0.00003 0.00000 -0.00014 -0.00014 2.86236 R11 2.67998 -0.00016 0.00000 -0.00138 -0.00138 2.67860 R12 2.05914 0.00001 0.00000 0.00004 0.00004 2.05918 R13 2.06401 0.00001 0.00000 -0.00001 -0.00001 2.06400 R14 2.87998 -0.00001 0.00000 0.00000 0.00000 2.87997 R15 2.06195 0.00000 0.00000 0.00002 0.00002 2.06197 R16 2.05839 0.00000 0.00000 0.00001 0.00001 2.05840 R17 2.05785 0.00000 0.00000 -0.00001 -0.00001 2.05784 R18 2.68558 0.00065 0.00000 0.00348 0.00348 2.68906 R19 1.82170 -0.00003 0.00000 -0.00046 -0.00046 1.82124 R20 2.63508 -0.00023 0.00000 -0.00146 -0.00145 2.63363 A1 1.89494 0.00002 0.00000 0.00060 0.00060 1.89554 A2 1.88928 -0.00008 0.00000 -0.00056 -0.00056 1.88872 A3 1.92147 -0.00001 0.00000 0.00039 0.00039 1.92186 A4 1.90428 -0.00006 0.00000 -0.00071 -0.00071 1.90357 A5 1.91359 -0.00006 0.00000 -0.00126 -0.00126 1.91234 A6 1.93954 0.00019 0.00000 0.00152 0.00152 1.94106 A7 1.96342 0.00001 0.00000 -0.00194 -0.00194 1.96148 A8 2.07286 0.00004 0.00000 -0.00117 -0.00117 2.07169 A9 2.03591 -0.00002 0.00000 0.00044 0.00044 2.03634 A10 1.52421 -0.00005 0.00000 0.00035 0.00034 1.52455 A11 1.91448 0.00004 0.00000 0.00344 0.00344 1.91791 A12 1.88650 -0.00002 0.00000 -0.00077 -0.00077 1.88573 A13 2.32731 -0.00009 0.00000 -0.00148 -0.00149 2.32583 A14 1.85183 -0.00001 0.00000 -0.00107 -0.00107 1.85076 A15 2.04474 -0.00002 0.00000 0.00045 0.00045 2.04519 A16 1.80501 0.00004 0.00000 0.00045 0.00045 1.80546 A17 1.93361 0.00001 0.00000 -0.00027 -0.00027 1.93334 A18 1.90680 -0.00001 0.00000 0.00018 0.00018 1.90698 A19 1.91450 -0.00001 0.00000 0.00028 0.00029 1.91479 A20 1.90073 -0.00001 0.00000 0.00018 0.00018 1.90091 A21 1.87855 0.00001 0.00000 0.00008 0.00008 1.87863 A22 1.96241 -0.00001 0.00000 -0.00024 -0.00024 1.96217 A23 1.86513 0.00000 0.00000 0.00009 0.00009 1.86522 A24 1.93130 0.00000 0.00000 -0.00015 -0.00015 1.93116 A25 1.92241 0.00000 0.00000 0.00006 0.00006 1.92246 A26 1.93853 0.00000 0.00000 -0.00006 -0.00006 1.93847 A27 1.93158 0.00000 0.00000 0.00009 0.00009 1.93167 A28 1.93694 -0.00001 0.00000 -0.00005 -0.00005 1.93689 A29 1.88380 0.00000 0.00000 -0.00001 -0.00001 1.88379 A30 1.88354 0.00000 0.00000 -0.00005 -0.00005 1.88349 A31 1.88745 0.00000 0.00000 0.00009 0.00009 1.88754 A32 1.92628 0.00012 0.00000 0.00037 0.00037 1.92665 A33 1.75726 0.00031 0.00000 -0.00109 -0.00109 1.75617 A34 1.81089 0.00001 0.00000 -0.00018 -0.00018 1.81071 A35 1.63260 0.00007 0.00000 -0.00037 -0.00038 1.63222 D1 -2.89541 0.00003 0.00000 -0.01160 -0.01161 -2.90702 D2 -1.15395 0.00000 0.00000 -0.01299 -0.01299 -1.16694 D3 1.15348 -0.00002 0.00000 -0.01511 -0.01511 1.13837 D4 -0.81181 0.00001 0.00000 -0.01141 -0.01141 -0.82321 D5 0.92966 -0.00002 0.00000 -0.01279 -0.01279 0.91687 D6 -3.04610 -0.00004 0.00000 -0.01491 -0.01491 -3.06101 D7 1.29477 0.00002 0.00000 -0.01214 -0.01214 1.28263 D8 3.03624 -0.00002 0.00000 -0.01353 -0.01353 3.02270 D9 -0.93953 -0.00003 0.00000 -0.01565 -0.01565 -0.95518 D10 2.25336 -0.00001 0.00000 -0.00901 -0.00900 2.24435 D11 0.15650 -0.00003 0.00000 -0.00752 -0.00751 0.14899 D12 -1.73311 0.00000 0.00000 -0.00706 -0.00705 -1.74016 D13 -0.51512 0.00002 0.00000 0.00477 0.00477 -0.51035 D14 1.65396 0.00001 0.00000 0.00385 0.00385 1.65781 D15 -2.52122 0.00002 0.00000 0.00480 0.00480 -2.51642 D16 1.47962 0.00001 0.00000 0.00249 0.00249 1.48211 D17 -2.63448 0.00000 0.00000 0.00157 0.00157 -2.63291 D18 -0.52648 0.00001 0.00000 0.00252 0.00252 -0.52396 D19 -2.88624 0.00004 0.00000 0.00617 0.00617 -2.88007 D20 -0.71716 0.00003 0.00000 0.00525 0.00525 -0.71191 D21 1.39084 0.00004 0.00000 0.00620 0.00621 1.39705 D22 0.88130 -0.00003 0.00000 -0.01521 -0.01521 0.86610 D23 -1.37657 -0.00007 0.00000 -0.01607 -0.01608 -1.39264 D24 -3.01227 -0.00002 0.00000 -0.01737 -0.01737 -3.02964 D25 0.29323 0.00004 0.00000 0.00814 0.00814 0.30137 D26 1.07935 0.00002 0.00000 -0.00042 -0.00042 1.07893 D27 -0.93661 0.00001 0.00000 -0.00066 -0.00066 -0.93726 D28 -3.05688 0.00001 0.00000 -0.00063 -0.00063 -3.05751 D29 -3.07665 0.00000 0.00000 -0.00175 -0.00175 -3.07840 D30 1.19058 -0.00001 0.00000 -0.00199 -0.00199 1.18859 D31 -0.92969 -0.00001 0.00000 -0.00197 -0.00197 -0.93166 D32 -0.97014 -0.00002 0.00000 -0.00152 -0.00152 -0.97166 D33 -2.98610 -0.00002 0.00000 -0.00176 -0.00176 -2.98785 D34 1.17682 -0.00002 0.00000 -0.00173 -0.00174 1.17508 D35 0.78051 0.00003 0.00000 0.00103 0.00103 0.78154 D36 -1.18587 0.00003 0.00000 0.00195 0.00195 -1.18392 D37 2.97466 0.00003 0.00000 0.00199 0.00199 2.97665 D38 1.02770 0.00000 0.00000 -0.00127 -0.00127 1.02643 D39 3.11984 0.00000 0.00000 -0.00126 -0.00126 3.11857 D40 -1.06767 0.00000 0.00000 -0.00112 -0.00112 -1.06880 D41 -3.12578 -0.00001 0.00000 -0.00131 -0.00131 -3.12708 D42 -1.03364 -0.00001 0.00000 -0.00131 -0.00131 -1.03494 D43 1.06204 -0.00001 0.00000 -0.00117 -0.00117 1.06087 D44 -1.06736 0.00000 0.00000 -0.00125 -0.00125 -1.06861 D45 1.02478 0.00000 0.00000 -0.00125 -0.00125 1.02353 D46 3.12046 0.00000 0.00000 -0.00111 -0.00111 3.11935 D47 1.82412 0.00034 0.00000 0.05854 0.05854 1.88266 D48 -0.61377 -0.00004 0.00000 -0.00408 -0.00409 -0.61785 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.090327 0.001800 NO RMS Displacement 0.013206 0.001200 NO Predicted change in Energy=-1.567039D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475108 -0.407038 1.628464 2 1 0 -1.200517 -1.436922 1.874545 3 1 0 -1.148869 0.242361 2.438617 4 1 0 -2.557115 -0.354643 1.545398 5 6 0 -0.812277 0.011938 0.351425 6 1 0 -0.876139 1.314720 0.156329 7 6 0 0.721937 0.155523 0.326405 8 1 0 1.017099 0.431206 1.345765 9 6 0 1.520529 -1.035926 -0.160423 10 1 0 1.250114 -1.243315 -1.195433 11 1 0 1.212530 -1.903326 0.427536 12 6 0 3.023650 -0.820575 -0.030526 13 1 0 3.303959 -0.626747 1.006038 14 1 0 3.568866 -1.701776 -0.366241 15 1 0 3.349051 0.028368 -0.629896 16 8 0 -1.197536 -0.652921 -0.792691 17 8 0 -2.616562 -0.683415 -0.894330 18 1 0 -2.756623 -0.057469 -1.613641 19 8 0 0.935625 1.259235 -0.536926 20 8 0 -0.006633 2.195981 -0.116294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093900 0.000000 3 H 1.088348 1.772241 0.000000 4 H 1.086455 1.766359 1.771274 0.000000 5 C 1.498570 2.137713 2.126678 2.145789 0.000000 6 H 2.343160 3.260218 2.536371 2.746264 1.318856 7 C 2.615118 2.937422 2.822924 3.535307 1.541122 8 H 2.644555 2.947428 2.433394 3.665026 2.123938 9 C 3.545343 3.421401 3.938873 4.472265 2.608063 10 H 4.012554 3.932917 4.600943 4.774608 2.867383 11 H 3.302197 2.852046 3.771556 4.225903 2.788167 12 C 4.812700 4.674694 4.963508 5.817694 3.943767 13 H 4.824434 4.658432 4.757658 5.892124 4.216614 14 H 5.576456 5.276199 5.822707 6.557192 4.758810 15 H 5.344369 5.396097 5.449115 6.305664 4.275501 16 O 2.449386 2.780074 3.353394 2.721044 1.378210 17 O 2.782766 3.199941 3.757622 2.462498 2.300188 18 H 3.503672 4.061009 4.369848 3.179251 2.765282 19 O 3.643763 4.200899 3.772666 4.374918 2.323807 20 O 3.460680 4.311239 3.413049 3.971380 2.374419 6 7 8 9 10 6 H 0.000000 7 C 1.981543 0.000000 8 H 2.404102 1.096457 0.000000 9 C 3.371926 1.514695 2.162064 0.000000 10 H 3.590509 2.133473 3.052213 1.089669 0.000000 11 H 3.846026 2.118908 2.516223 1.092219 1.752442 12 C 4.450028 2.525479 2.736307 1.524015 2.163596 13 H 4.686632 2.782208 2.542520 2.169949 3.073257 14 H 5.397258 3.469051 3.740600 2.163654 2.504866 15 H 4.486098 2.798643 3.082777 2.167168 2.518441 16 O 2.208063 2.364389 3.263883 2.816795 2.549855 17 O 2.850526 3.652340 4.411791 4.216445 3.918588 18 H 2.924366 3.988674 4.820567 4.622040 4.199413 19 O 1.940662 1.417456 2.058347 2.398255 2.606778 20 O 1.267668 2.211395 2.509995 3.574828 3.817422 11 12 13 14 15 11 H 0.000000 12 C 2.159242 0.000000 13 H 2.517616 1.091149 0.000000 14 H 2.494598 1.089257 1.763239 0.000000 15 H 3.068277 1.088960 1.762808 1.763868 0.000000 16 O 2.976725 4.292717 4.847635 4.899035 4.600229 17 O 4.230539 5.707623 6.218293 6.290902 6.013742 18 H 4.829883 6.041534 6.627024 6.653687 6.185012 19 O 3.317929 2.990300 3.398039 3.966191 2.710775 20 O 4.311198 4.276632 4.493044 5.295203 4.027772 16 17 18 19 20 16 O 0.000000 17 O 1.422988 0.000000 18 H 1.859912 0.963760 0.000000 19 O 2.876131 4.064438 4.065184 0.000000 20 O 3.161013 3.963330 3.857788 1.393656 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461750 -0.503345 1.624188 2 1 0 -1.182571 -1.545977 1.801933 3 1 0 -1.131608 0.093916 2.472001 4 1 0 -2.544457 -0.449227 1.552075 5 6 0 -0.809111 -0.001354 0.372077 6 1 0 -0.877965 1.311031 0.261238 7 6 0 0.724484 0.148481 0.345773 8 1 0 1.026064 0.359303 1.378643 9 6 0 1.522927 -1.006784 -0.221811 10 1 0 1.245793 -1.148371 -1.266095 11 1 0 1.221494 -1.911027 0.311504 12 6 0 3.026323 -0.795346 -0.088711 13 1 0 3.313398 -0.667361 0.956189 14 1 0 3.571601 -1.651490 -0.483892 15 1 0 3.345128 0.091264 -0.634714 16 8 0 -1.200585 -0.592857 -0.809590 17 8 0 -2.620202 -0.621356 -0.903232 18 1 0 -2.767072 0.048893 -1.580011 19 8 0 0.929010 1.305872 -0.446564 20 8 0 -0.012855 2.210732 0.039639 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1602416 1.0913165 0.9464767 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.5990860348 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.5877889574 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.20D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007578 0.000215 0.001823 Ang= 0.89 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.810682523 A.U. after 15 cycles NFock= 15 Conv=0.66D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, 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 0.000008532 0.000002892 -0.000017255 2 1 0.000001229 0.000003298 0.000009642 3 1 -0.000012218 0.000007177 0.000001141 4 1 -0.000004188 -0.000009289 -0.000001502 5 6 0.000029258 0.000030949 0.000106059 6 1 0.000003298 -0.000041644 -0.000001151 7 6 -0.000040385 -0.000099634 0.000044139 8 1 0.000009658 0.000008618 -0.000010258 9 6 0.000001014 -0.000000376 -0.000003646 10 1 0.000002929 -0.000003461 -0.000000480 11 1 -0.000001347 -0.000002816 -0.000000320 12 6 0.000000114 -0.000001610 0.000001396 13 1 0.000000658 -0.000001792 0.000001699 14 1 0.000000856 -0.000001658 -0.000000598 15 1 0.000002375 0.000001958 -0.000000245 16 8 -0.000318291 -0.000000903 -0.000166456 17 8 0.000259412 0.000001707 0.000103636 18 1 0.000044964 -0.000010718 -0.000028200 19 8 0.000042790 0.000010186 -0.000015638 20 8 -0.000030658 0.000107116 -0.000021963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318291 RMS 0.000065130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308102 RMS 0.000035935 Search for a saddle point. Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09392 0.00139 0.00194 0.00265 0.00339 Eigenvalues --- 0.00463 0.00861 0.01220 0.02431 0.02779 Eigenvalues --- 0.03190 0.03645 0.03773 0.04334 0.04362 Eigenvalues --- 0.04503 0.04543 0.04815 0.06173 0.06972 Eigenvalues --- 0.07310 0.09311 0.10385 0.11908 0.12068 Eigenvalues --- 0.12119 0.12854 0.13674 0.14031 0.14671 Eigenvalues --- 0.15945 0.16384 0.17628 0.20156 0.20455 Eigenvalues --- 0.22871 0.25033 0.26870 0.27559 0.28270 Eigenvalues --- 0.28579 0.30139 0.31720 0.32262 0.32327 Eigenvalues --- 0.32510 0.32725 0.33020 0.33389 0.33590 Eigenvalues --- 0.33739 0.34223 0.44102 0.48500 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 -0.73759 0.59648 0.15199 -0.10831 0.07488 D5 A35 D2 D24 D23 1 -0.06810 0.06542 -0.06241 0.06115 -0.05952 RFO step: Lambda0=4.767162123D-09 Lambda=-1.42431322D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00216579 RMS(Int)= 0.00000890 Iteration 2 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06717 0.00000 0.00000 0.00003 0.00003 2.06720 R2 2.05668 0.00000 0.00000 0.00002 0.00002 2.05670 R3 2.05310 0.00000 0.00000 -0.00002 -0.00002 2.05308 R4 2.83189 0.00000 0.00000 -0.00007 -0.00007 2.83182 R5 2.49228 0.00001 0.00000 -0.00023 -0.00023 2.49205 R6 2.91230 -0.00002 0.00000 -0.00031 -0.00031 2.91199 R7 2.60444 0.00008 0.00000 0.00041 0.00041 2.60484 R8 2.39555 0.00004 0.00000 0.00014 0.00014 2.39569 R9 2.07200 0.00000 0.00000 -0.00001 -0.00001 2.07199 R10 2.86236 0.00001 0.00000 0.00003 0.00003 2.86239 R11 2.67860 0.00006 0.00000 0.00037 0.00037 2.67897 R12 2.05918 0.00000 0.00000 0.00001 0.00001 2.05918 R13 2.06400 0.00000 0.00000 0.00001 0.00001 2.06401 R14 2.87997 0.00000 0.00000 0.00002 0.00002 2.87999 R15 2.06197 0.00000 0.00000 0.00000 0.00000 2.06198 R16 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R17 2.05784 0.00000 0.00000 0.00001 0.00001 2.05785 R18 2.68906 -0.00031 0.00000 -0.00120 -0.00120 2.68786 R19 1.82124 0.00001 0.00000 -0.00006 -0.00006 1.82118 R20 2.63363 0.00006 0.00000 0.00038 0.00038 2.63400 A1 1.89554 0.00000 0.00000 -0.00014 -0.00014 1.89539 A2 1.88872 -0.00001 0.00000 0.00006 0.00006 1.88879 A3 1.92186 0.00001 0.00000 0.00015 0.00015 1.92201 A4 1.90357 0.00000 0.00000 -0.00005 -0.00005 1.90352 A5 1.91234 0.00001 0.00000 -0.00008 -0.00008 1.91226 A6 1.94106 0.00000 0.00000 0.00005 0.00005 1.94111 A7 1.96148 0.00000 0.00000 0.00012 0.00012 1.96160 A8 2.07169 0.00000 0.00000 -0.00014 -0.00014 2.07155 A9 2.03634 0.00000 0.00000 0.00003 0.00003 2.03638 A10 1.52455 0.00001 0.00000 0.00025 0.00025 1.52480 A11 1.91791 -0.00001 0.00000 -0.00034 -0.00034 1.91758 A12 1.88573 0.00001 0.00000 0.00009 0.00009 1.88582 A13 2.32583 0.00004 0.00000 0.00028 0.00027 2.32610 A14 1.85076 0.00000 0.00000 0.00012 0.00012 1.85088 A15 2.04519 0.00001 0.00000 0.00012 0.00012 2.04531 A16 1.80546 -0.00001 0.00000 0.00012 0.00012 1.80558 A17 1.93334 0.00000 0.00000 0.00001 0.00001 1.93335 A18 1.90698 -0.00001 0.00000 -0.00016 -0.00016 1.90681 A19 1.91479 0.00000 0.00000 -0.00022 -0.00022 1.91457 A20 1.90091 0.00000 0.00000 -0.00003 -0.00003 1.90087 A21 1.87863 0.00000 0.00000 0.00009 0.00009 1.87871 A22 1.96217 0.00000 0.00000 0.00000 0.00000 1.96217 A23 1.86522 0.00000 0.00000 -0.00003 -0.00003 1.86519 A24 1.93116 0.00000 0.00000 -0.00004 -0.00004 1.93112 A25 1.92246 0.00000 0.00000 0.00001 0.00001 1.92248 A26 1.93847 0.00000 0.00000 0.00001 0.00001 1.93847 A27 1.93167 0.00000 0.00000 0.00000 0.00000 1.93167 A28 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A29 1.88379 0.00000 0.00000 -0.00001 -0.00001 1.88378 A30 1.88349 0.00000 0.00000 0.00001 0.00001 1.88350 A31 1.88754 0.00000 0.00000 -0.00001 -0.00001 1.88753 A32 1.92665 -0.00007 0.00000 -0.00014 -0.00014 1.92651 A33 1.75617 -0.00008 0.00000 -0.00043 -0.00043 1.75574 A34 1.81071 0.00002 0.00000 0.00024 0.00024 1.81095 A35 1.63222 -0.00005 0.00000 -0.00016 -0.00016 1.63206 D1 -2.90702 0.00000 0.00000 0.00338 0.00338 -2.90364 D2 -1.16694 0.00001 0.00000 0.00370 0.00370 -1.16325 D3 1.13837 0.00001 0.00000 0.00372 0.00372 1.14209 D4 -0.82321 0.00000 0.00000 0.00325 0.00325 -0.81996 D5 0.91687 0.00001 0.00000 0.00356 0.00356 0.92043 D6 -3.06101 0.00001 0.00000 0.00359 0.00359 -3.05742 D7 1.28263 0.00000 0.00000 0.00317 0.00317 1.28580 D8 3.02270 0.00001 0.00000 0.00348 0.00348 3.02619 D9 -0.95518 0.00001 0.00000 0.00351 0.00351 -0.95166 D10 2.24435 0.00000 0.00000 -0.00043 -0.00043 2.24392 D11 0.14899 0.00000 0.00000 -0.00041 -0.00041 0.14858 D12 -1.74016 -0.00001 0.00000 -0.00058 -0.00058 -1.74074 D13 -0.51035 -0.00001 0.00000 0.00034 0.00034 -0.51002 D14 1.65781 0.00000 0.00000 0.00054 0.00054 1.65835 D15 -2.51642 0.00000 0.00000 0.00042 0.00042 -2.51600 D16 1.48211 0.00000 0.00000 0.00059 0.00059 1.48270 D17 -2.63291 0.00001 0.00000 0.00079 0.00079 -2.63212 D18 -0.52396 0.00001 0.00000 0.00067 0.00067 -0.52328 D19 -2.88007 0.00000 0.00000 0.00032 0.00032 -2.87975 D20 -0.71191 0.00000 0.00000 0.00052 0.00052 -0.71138 D21 1.39705 0.00000 0.00000 0.00041 0.00041 1.39745 D22 0.86610 -0.00001 0.00000 -0.00183 -0.00183 0.86426 D23 -1.39264 0.00000 0.00000 -0.00171 -0.00171 -1.39435 D24 -3.02964 -0.00001 0.00000 -0.00191 -0.00191 -3.03154 D25 0.30137 -0.00001 0.00000 -0.00004 -0.00004 0.30133 D26 1.07893 0.00000 0.00000 0.00037 0.00037 1.07930 D27 -0.93726 0.00000 0.00000 0.00037 0.00037 -0.93689 D28 -3.05751 0.00000 0.00000 0.00029 0.00029 -3.05722 D29 -3.07840 0.00001 0.00000 0.00063 0.00063 -3.07776 D30 1.18859 0.00001 0.00000 0.00064 0.00064 1.18923 D31 -0.93166 0.00000 0.00000 0.00056 0.00056 -0.93110 D32 -0.97166 0.00000 0.00000 0.00029 0.00029 -0.97136 D33 -2.98785 0.00000 0.00000 0.00030 0.00030 -2.98756 D34 1.17508 0.00000 0.00000 0.00022 0.00022 1.17530 D35 0.78154 -0.00001 0.00000 -0.00084 -0.00084 0.78070 D36 -1.18392 -0.00001 0.00000 -0.00096 -0.00096 -1.18488 D37 2.97665 0.00000 0.00000 -0.00074 -0.00074 2.97591 D38 1.02643 0.00000 0.00000 0.00061 0.00061 1.02704 D39 3.11857 0.00000 0.00000 0.00060 0.00060 3.11917 D40 -1.06880 0.00000 0.00000 0.00059 0.00059 -1.06821 D41 -3.12708 0.00000 0.00000 0.00053 0.00053 -3.12655 D42 -1.03494 0.00000 0.00000 0.00053 0.00053 -1.03442 D43 1.06087 0.00000 0.00000 0.00051 0.00051 1.06139 D44 -1.06861 0.00000 0.00000 0.00049 0.00049 -1.06812 D45 1.02353 0.00000 0.00000 0.00048 0.00048 1.02401 D46 3.11935 0.00000 0.00000 0.00046 0.00046 3.11982 D47 1.88266 0.00005 0.00000 0.01109 0.01109 1.89375 D48 -0.61785 0.00002 0.00000 0.00061 0.00061 -0.61724 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.012799 0.001800 NO RMS Displacement 0.002167 0.001200 NO Predicted change in Energy=-7.097727D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474916 -0.406272 1.628839 2 1 0 -1.197906 -1.435141 1.876510 3 1 0 -1.150941 0.244905 2.438487 4 1 0 -2.556974 -0.356650 1.544900 5 6 0 -0.812104 0.012937 0.351912 6 1 0 -0.875586 1.315659 0.157115 7 6 0 0.722024 0.155683 0.326908 8 1 0 1.017529 0.430390 1.346428 9 6 0 1.520079 -1.035641 -0.161157 10 1 0 1.249779 -1.241609 -1.196483 11 1 0 1.211507 -1.903633 0.425637 12 6 0 3.023299 -0.821247 -0.030728 13 1 0 3.303605 -0.629378 1.006204 14 1 0 3.568120 -1.702130 -0.367933 15 1 0 3.349183 0.028583 -0.628590 16 8 0 -1.197949 -0.651260 -0.792649 17 8 0 -2.616432 -0.682948 -0.892634 18 1 0 -2.756821 -0.064242 -1.618077 19 8 0 0.936458 1.260175 -0.535559 20 8 0 -0.005973 2.197078 -0.115006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093913 0.000000 3 H 1.088357 1.772168 0.000000 4 H 1.086443 1.766402 1.771241 0.000000 5 C 1.498532 2.137796 2.126597 2.145783 0.000000 6 H 2.343121 3.259925 2.535152 2.747659 1.318734 7 C 2.614835 2.935663 2.823956 3.535225 1.540958 8 H 2.644246 2.944375 2.435007 3.665500 2.123884 9 C 3.545446 3.420399 3.941104 4.471468 2.608033 10 H 4.013004 3.933434 4.602847 4.773856 2.867539 11 H 3.302522 2.851278 3.774777 4.224613 2.788131 12 C 4.812515 4.672579 4.965681 5.817036 3.943678 13 H 4.824076 4.655135 4.760125 5.891601 4.216601 14 H 5.576608 5.274828 5.825503 6.556373 4.758781 15 H 5.343876 5.393888 5.450218 6.305169 4.275270 16 O 2.449558 2.781884 3.353440 2.719904 1.378424 17 O 2.781625 3.200963 3.755655 2.459996 2.299729 18 H 3.507525 4.064691 4.373801 3.182744 2.769248 19 O 3.643678 4.199800 3.772660 4.375672 2.323936 20 O 3.460667 4.310435 3.412075 3.972960 2.374516 6 7 8 9 10 6 H 0.000000 7 C 1.981598 0.000000 8 H 2.404589 1.096452 0.000000 9 C 3.371813 1.514712 2.162086 0.000000 10 H 3.590129 2.133465 3.052199 1.089672 0.000000 11 H 3.846024 2.118991 2.516574 1.092224 1.752431 12 C 4.450052 2.525503 2.736105 1.524023 2.163576 13 H 4.687191 2.782503 2.542638 2.169964 3.073248 14 H 5.397152 3.469083 3.740614 2.163662 2.504651 15 H 4.485819 2.798409 3.082005 2.167184 2.518607 16 O 2.207881 2.364500 3.264040 2.816773 2.550092 17 O 2.850781 3.651832 4.411189 4.215469 3.918165 18 H 2.931634 3.991703 4.824797 4.621483 4.197235 19 O 1.940716 1.417651 2.058395 2.398241 2.606514 20 O 1.267744 2.211913 2.510882 3.575114 3.817208 11 12 13 14 15 11 H 0.000000 12 C 2.159264 0.000000 13 H 2.517470 1.091152 0.000000 14 H 2.494791 1.089262 1.763241 0.000000 15 H 3.068308 1.088968 1.762822 1.763872 0.000000 16 O 2.976262 4.292827 4.847715 4.898993 4.600599 17 O 4.228596 5.706888 6.217338 6.289891 6.013697 18 H 4.827810 6.041732 6.628347 6.652098 6.186354 19 O 3.318016 2.990331 3.398651 3.965980 2.710482 20 O 4.311656 4.277135 4.494360 5.295464 4.027805 16 17 18 19 20 16 O 0.000000 17 O 1.422355 0.000000 18 H 1.859032 0.963729 0.000000 19 O 2.876695 4.065250 4.070164 0.000000 20 O 3.161176 3.964057 3.865223 1.393854 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461953 -0.500864 1.624541 2 1 0 -1.180371 -1.542327 1.805404 3 1 0 -1.134250 0.099362 2.471218 4 1 0 -2.544697 -0.449569 1.551104 5 6 0 -0.809101 -0.000360 0.371992 6 1 0 -0.877565 1.311794 0.259631 7 6 0 0.724413 0.148616 0.345737 8 1 0 1.026142 0.359874 1.378470 9 6 0 1.522429 -1.007219 -0.221333 10 1 0 1.245603 -1.148803 -1.265702 11 1 0 1.220323 -1.911252 0.311969 12 6 0 3.025903 -0.796572 -0.087768 13 1 0 3.312785 -0.669128 0.957253 14 1 0 3.570859 -1.652843 -0.483136 15 1 0 3.345294 0.090083 -0.633371 16 8 0 -1.200937 -0.592801 -0.809334 17 8 0 -2.619978 -0.622737 -0.901634 18 1 0 -2.767077 0.039738 -1.585931 19 8 0 0.929828 1.305647 -0.447244 20 8 0 -0.012312 2.211325 0.037472 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1597904 1.0914301 0.9464281 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.5956281584 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.5843338423 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.20D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts069.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000552 0.000024 0.000084 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5049 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) = -497.810683152 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, 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 0.000001145 -0.000003573 0.000004473 2 1 -0.000002245 0.000002902 -0.000000928 3 1 -0.000000716 0.000000598 -0.000001899 4 1 -0.000002929 0.000003069 -0.000001838 5 6 -0.000006033 -0.000001914 -0.000040568 6 1 -0.000005129 -0.000003692 0.000000243 7 6 0.000010942 0.000025897 -0.000010706 8 1 -0.000002355 -0.000001910 0.000001956 9 6 -0.000000140 -0.000000780 0.000002031 10 1 -0.000000068 -0.000000609 0.000001786 11 1 -0.000000139 0.000001306 0.000000905 12 6 0.000000124 -0.000001846 0.000000729 13 1 -0.000000943 0.000000035 -0.000000349 14 1 -0.000000769 -0.000000469 0.000002005 15 1 -0.000000463 -0.000002192 0.000001432 16 8 0.000103207 0.000006619 0.000048292 17 8 -0.000087953 0.000001337 -0.000023226 18 1 -0.000009957 0.000000024 0.000006473 19 8 -0.000026779 0.000004819 0.000010865 20 8 0.000031200 -0.000029622 -0.000001675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103207 RMS 0.000021175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099415 RMS 0.000011504 Search for a saddle point. Step number 7 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09404 0.00109 0.00195 0.00265 0.00324 Eigenvalues --- 0.00462 0.00860 0.01226 0.02435 0.02794 Eigenvalues --- 0.03190 0.03648 0.03773 0.04334 0.04362 Eigenvalues --- 0.04503 0.04543 0.04816 0.06173 0.06972 Eigenvalues --- 0.07310 0.09312 0.10385 0.11909 0.12068 Eigenvalues --- 0.12120 0.12855 0.13674 0.14032 0.14672 Eigenvalues --- 0.15946 0.16392 0.17647 0.20158 0.20461 Eigenvalues --- 0.22871 0.25047 0.26891 0.27579 0.28278 Eigenvalues --- 0.28587 0.30148 0.31756 0.32272 0.32344 Eigenvalues --- 0.32512 0.32727 0.33020 0.33391 0.33593 Eigenvalues --- 0.33740 0.34224 0.44124 0.48501 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 -0.73780 0.59645 0.15127 -0.10857 0.07463 D5 A35 D2 D24 D8 1 -0.06902 0.06577 -0.06343 0.06271 -0.05989 RFO step: Lambda0=7.970279020D-10 Lambda=-6.92905292D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022956 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06720 0.00000 0.00000 -0.00001 -0.00001 2.06719 R2 2.05670 0.00000 0.00000 0.00000 0.00000 2.05669 R3 2.05308 0.00000 0.00000 0.00001 0.00001 2.05309 R4 2.83182 0.00000 0.00000 0.00003 0.00003 2.83184 R5 2.49205 -0.00001 0.00000 0.00012 0.00012 2.49217 R6 2.91199 0.00000 0.00000 0.00008 0.00008 2.91207 R7 2.60484 -0.00003 0.00000 -0.00014 -0.00014 2.60471 R8 2.39569 0.00000 0.00000 -0.00010 -0.00010 2.39559 R9 2.07199 0.00000 0.00000 0.00000 0.00000 2.07200 R10 2.86239 0.00000 0.00000 -0.00001 -0.00001 2.86238 R11 2.67897 -0.00002 0.00000 -0.00011 -0.00011 2.67886 R12 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R13 2.06401 0.00000 0.00000 -0.00001 -0.00001 2.06400 R14 2.87999 0.00000 0.00000 0.00000 0.00000 2.87998 R15 2.06198 0.00000 0.00000 0.00000 0.00000 2.06197 R16 2.05841 0.00000 0.00000 0.00000 0.00000 2.05840 R17 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R18 2.68786 0.00010 0.00000 0.00037 0.00037 2.68824 R19 1.82118 0.00000 0.00000 0.00000 0.00000 1.82119 R20 2.63400 -0.00003 0.00000 -0.00013 -0.00013 2.63387 A1 1.89539 0.00000 0.00000 0.00001 0.00001 1.89541 A2 1.88879 0.00000 0.00000 0.00000 0.00000 1.88879 A3 1.92201 0.00000 0.00000 -0.00001 -0.00001 1.92200 A4 1.90352 0.00000 0.00000 0.00001 0.00001 1.90353 A5 1.91226 0.00000 0.00000 0.00001 0.00001 1.91228 A6 1.94111 0.00000 0.00000 -0.00003 -0.00003 1.94109 A7 1.96160 0.00000 0.00000 -0.00006 -0.00006 1.96154 A8 2.07155 0.00000 0.00000 -0.00002 -0.00002 2.07154 A9 2.03638 -0.00001 0.00000 0.00001 0.00001 2.03639 A10 1.52480 0.00000 0.00000 -0.00008 -0.00008 1.52472 A11 1.91758 0.00000 0.00000 0.00013 0.00013 1.91771 A12 1.88582 0.00000 0.00000 0.00001 0.00001 1.88583 A13 2.32610 -0.00001 0.00000 -0.00006 -0.00006 2.32604 A14 1.85088 0.00000 0.00000 -0.00005 -0.00005 1.85083 A15 2.04531 0.00000 0.00000 -0.00002 -0.00002 2.04529 A16 1.80558 0.00000 0.00000 -0.00001 -0.00001 1.80557 A17 1.93335 0.00000 0.00000 -0.00001 -0.00001 1.93334 A18 1.90681 0.00000 0.00000 0.00004 0.00004 1.90685 A19 1.91457 0.00000 0.00000 0.00005 0.00005 1.91461 A20 1.90087 0.00000 0.00000 0.00002 0.00002 1.90089 A21 1.87871 0.00000 0.00000 -0.00001 -0.00001 1.87870 A22 1.96217 0.00000 0.00000 -0.00001 -0.00001 1.96216 A23 1.86519 0.00000 0.00000 0.00001 0.00001 1.86519 A24 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A25 1.92248 0.00000 0.00000 0.00000 0.00000 1.92248 A26 1.93847 0.00000 0.00000 0.00000 0.00000 1.93847 A27 1.93167 0.00000 0.00000 0.00000 0.00000 1.93167 A28 1.93689 0.00000 0.00000 -0.00001 -0.00001 1.93689 A29 1.88378 0.00000 0.00000 0.00001 0.00001 1.88379 A30 1.88350 0.00000 0.00000 -0.00001 -0.00001 1.88349 A31 1.88753 0.00000 0.00000 0.00000 0.00000 1.88753 A32 1.92651 0.00001 0.00000 0.00001 0.00001 1.92652 A33 1.75574 0.00002 0.00000 0.00003 0.00003 1.75576 A34 1.81095 0.00000 0.00000 -0.00005 -0.00005 1.81090 A35 1.63206 0.00001 0.00000 0.00003 0.00003 1.63209 D1 -2.90364 0.00000 0.00000 0.00019 0.00019 -2.90345 D2 -1.16325 0.00000 0.00000 0.00005 0.00005 -1.16320 D3 1.14209 0.00000 0.00000 0.00006 0.00006 1.14215 D4 -0.81996 0.00000 0.00000 0.00021 0.00021 -0.81975 D5 0.92043 0.00000 0.00000 0.00006 0.00006 0.92049 D6 -3.05742 0.00000 0.00000 0.00007 0.00007 -3.05735 D7 1.28580 0.00000 0.00000 0.00021 0.00021 1.28600 D8 3.02619 0.00000 0.00000 0.00006 0.00006 3.02625 D9 -0.95166 0.00000 0.00000 0.00007 0.00007 -0.95159 D10 2.24392 0.00000 0.00000 -0.00018 -0.00018 2.24374 D11 0.14858 0.00000 0.00000 -0.00012 -0.00012 0.14846 D12 -1.74074 0.00000 0.00000 -0.00011 -0.00011 -1.74086 D13 -0.51002 0.00000 0.00000 0.00010 0.00010 -0.50992 D14 1.65835 0.00000 0.00000 0.00003 0.00003 1.65838 D15 -2.51600 0.00000 0.00000 0.00007 0.00007 -2.51593 D16 1.48270 0.00000 0.00000 -0.00003 -0.00003 1.48268 D17 -2.63212 0.00000 0.00000 -0.00009 -0.00009 -2.63221 D18 -0.52328 0.00000 0.00000 -0.00005 -0.00005 -0.52333 D19 -2.87975 0.00000 0.00000 0.00009 0.00009 -2.87966 D20 -0.71138 0.00000 0.00000 0.00002 0.00002 -0.71136 D21 1.39745 0.00000 0.00000 0.00006 0.00006 1.39752 D22 0.86426 0.00000 0.00000 0.00015 0.00015 0.86442 D23 -1.39435 0.00000 0.00000 0.00011 0.00011 -1.39424 D24 -3.03154 0.00000 0.00000 0.00015 0.00015 -3.03139 D25 0.30133 0.00000 0.00000 0.00022 0.00022 0.30154 D26 1.07930 0.00000 0.00000 -0.00013 -0.00013 1.07917 D27 -0.93689 0.00000 0.00000 -0.00014 -0.00014 -0.93703 D28 -3.05722 0.00000 0.00000 -0.00012 -0.00012 -3.05734 D29 -3.07776 0.00000 0.00000 -0.00022 -0.00022 -3.07798 D30 1.18923 0.00000 0.00000 -0.00023 -0.00023 1.18900 D31 -0.93110 0.00000 0.00000 -0.00021 -0.00021 -0.93131 D32 -0.97136 0.00000 0.00000 -0.00014 -0.00014 -0.97151 D33 -2.98756 0.00000 0.00000 -0.00015 -0.00015 -2.98771 D34 1.17530 0.00000 0.00000 -0.00014 -0.00014 1.17516 D35 0.78070 0.00001 0.00000 0.00018 0.00018 0.78088 D36 -1.18488 0.00000 0.00000 0.00022 0.00022 -1.18466 D37 2.97591 0.00000 0.00000 0.00017 0.00017 2.97608 D38 1.02704 0.00000 0.00000 -0.00010 -0.00010 1.02694 D39 3.11917 0.00000 0.00000 -0.00009 -0.00009 3.11908 D40 -1.06821 0.00000 0.00000 -0.00008 -0.00008 -1.06829 D41 -3.12655 0.00000 0.00000 -0.00008 -0.00008 -3.12663 D42 -1.03442 0.00000 0.00000 -0.00007 -0.00007 -1.03449 D43 1.06139 0.00000 0.00000 -0.00007 -0.00007 1.06132 D44 -1.06812 0.00000 0.00000 -0.00008 -0.00008 -1.06820 D45 1.02401 0.00000 0.00000 -0.00007 -0.00007 1.02395 D46 3.11982 0.00000 0.00000 -0.00006 -0.00006 3.11975 D47 1.89375 -0.00001 0.00000 -0.00130 -0.00130 1.89245 D48 -0.61724 -0.00001 0.00000 -0.00022 -0.00022 -0.61746 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001425 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-3.424675D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0884 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4985 -DE/DX = 0.0 ! ! R5 R(5,6) 1.3187 -DE/DX = 0.0 ! ! R6 R(5,7) 1.541 -DE/DX = 0.0 ! ! R7 R(5,16) 1.3784 -DE/DX = 0.0 ! ! R8 R(6,20) 1.2677 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0965 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5147 -DE/DX = 0.0 ! ! R11 R(7,19) 1.4177 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0922 -DE/DX = 0.0 ! ! R14 R(9,12) 1.524 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0912 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0893 -DE/DX = 0.0 ! ! R17 R(12,15) 1.089 -DE/DX = 0.0 ! ! R18 R(16,17) 1.4224 -DE/DX = 0.0001 ! ! R19 R(17,18) 0.9637 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3939 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5981 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2194 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.1229 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0637 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.5645 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.2175 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.3912 -DE/DX = 0.0 ! ! A8 A(1,5,7) 118.6911 -DE/DX = 0.0 ! ! A9 A(1,5,16) 116.6758 -DE/DX = 0.0 ! ! A10 A(6,5,7) 87.3645 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.8691 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.0496 -DE/DX = 0.0 ! ! A13 A(5,6,20) 133.2757 -DE/DX = 0.0 ! ! A14 A(5,7,8) 106.0476 -DE/DX = 0.0 ! ! A15 A(5,7,9) 117.1876 -DE/DX = 0.0 ! ! A16 A(5,7,19) 103.4521 -DE/DX = 0.0 ! ! A17 A(8,7,9) 110.7728 -DE/DX = 0.0 ! ! A18 A(8,7,19) 109.2523 -DE/DX = 0.0 ! ! A19 A(9,7,19) 109.6966 -DE/DX = 0.0 ! ! A20 A(7,9,10) 108.9121 -DE/DX = 0.0 ! ! A21 A(7,9,11) 107.6424 -DE/DX = 0.0 ! ! A22 A(7,9,12) 112.4241 -DE/DX = 0.0 ! ! A23 A(10,9,11) 106.8675 -DE/DX = 0.0 ! ! A24 A(10,9,12) 110.6449 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.1499 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.0664 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.6763 -DE/DX = 0.0 ! ! A28 A(9,12,15) 110.9757 -DE/DX = 0.0 ! ! A29 A(13,12,14) 107.9328 -DE/DX = 0.0 ! ! A30 A(13,12,15) 107.9167 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.1475 -DE/DX = 0.0 ! ! A32 A(5,16,17) 110.3809 -DE/DX = 0.0 ! ! A33 A(16,17,18) 100.5963 -DE/DX = 0.0 ! ! A34 A(7,19,20) 103.7599 -DE/DX = 0.0 ! ! A35 A(6,20,19) 93.5101 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -166.3662 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -66.649 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 65.4369 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -46.9804 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 52.7368 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -175.1773 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 73.6706 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 173.3878 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -54.5263 -DE/DX = 0.0 ! ! D10 D(1,5,6,20) 128.5673 -DE/DX = 0.0 ! ! D11 D(7,5,6,20) 8.5129 -DE/DX = 0.0 ! ! D12 D(16,5,6,20) -99.7373 -DE/DX = 0.0 ! ! D13 D(1,5,7,8) -29.2218 -DE/DX = 0.0 ! ! D14 D(1,5,7,9) 95.0163 -DE/DX = 0.0 ! ! D15 D(1,5,7,19) -144.1562 -DE/DX = 0.0 ! ! D16 D(6,5,7,8) 84.9525 -DE/DX = 0.0 ! ! D17 D(6,5,7,9) -150.8094 -DE/DX = 0.0 ! ! D18 D(6,5,7,19) -29.9819 -DE/DX = 0.0 ! ! D19 D(16,5,7,8) -164.9974 -DE/DX = 0.0 ! ! D20 D(16,5,7,9) -40.7593 -DE/DX = 0.0 ! ! D21 D(16,5,7,19) 80.0683 -DE/DX = 0.0 ! ! D22 D(1,5,16,17) 49.5187 -DE/DX = 0.0 ! ! D23 D(6,5,16,17) -79.8905 -DE/DX = 0.0 ! ! D24 D(7,5,16,17) -173.6946 -DE/DX = 0.0 ! ! D25 D(5,6,20,19) 17.2647 -DE/DX = 0.0 ! ! D26 D(5,7,9,10) 61.8394 -DE/DX = 0.0 ! ! D27 D(5,7,9,11) -53.6799 -DE/DX = 0.0 ! ! D28 D(5,7,9,12) -175.1658 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -176.3428 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) 68.1378 -DE/DX = 0.0 ! ! D31 D(8,7,9,12) -53.3481 -DE/DX = 0.0 ! ! D32 D(19,7,9,10) -55.655 -DE/DX = 0.0 ! ! D33 D(19,7,9,11) -171.1744 -DE/DX = 0.0 ! ! D34 D(19,7,9,12) 67.3397 -DE/DX = 0.0 ! ! D35 D(5,7,19,20) 44.731 -DE/DX = 0.0 ! ! D36 D(8,7,19,20) -67.8887 -DE/DX = 0.0 ! ! D37 D(9,7,19,20) 170.507 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 58.845 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 178.7155 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -61.2039 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -179.1381 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -59.2677 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 60.813 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -61.1988 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 58.6716 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 178.7523 -DE/DX = 0.0 ! ! D47 D(5,16,17,18) 108.5037 -DE/DX = 0.0 ! ! D48 D(7,19,20,6) -35.3653 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474916 -0.406272 1.628839 2 1 0 -1.197906 -1.435141 1.876510 3 1 0 -1.150941 0.244905 2.438487 4 1 0 -2.556974 -0.356650 1.544900 5 6 0 -0.812104 0.012937 0.351912 6 1 0 -0.875586 1.315659 0.157115 7 6 0 0.722024 0.155683 0.326908 8 1 0 1.017529 0.430390 1.346428 9 6 0 1.520079 -1.035641 -0.161157 10 1 0 1.249779 -1.241609 -1.196483 11 1 0 1.211507 -1.903633 0.425637 12 6 0 3.023299 -0.821247 -0.030728 13 1 0 3.303605 -0.629378 1.006204 14 1 0 3.568120 -1.702130 -0.367933 15 1 0 3.349183 0.028583 -0.628590 16 8 0 -1.197949 -0.651260 -0.792649 17 8 0 -2.616432 -0.682948 -0.892634 18 1 0 -2.756821 -0.064242 -1.618077 19 8 0 0.936458 1.260175 -0.535559 20 8 0 -0.005973 2.197078 -0.115006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093913 0.000000 3 H 1.088357 1.772168 0.000000 4 H 1.086443 1.766402 1.771241 0.000000 5 C 1.498532 2.137796 2.126597 2.145783 0.000000 6 H 2.343121 3.259925 2.535152 2.747659 1.318734 7 C 2.614835 2.935663 2.823956 3.535225 1.540958 8 H 2.644246 2.944375 2.435007 3.665500 2.123884 9 C 3.545446 3.420399 3.941104 4.471468 2.608033 10 H 4.013004 3.933434 4.602847 4.773856 2.867539 11 H 3.302522 2.851278 3.774777 4.224613 2.788131 12 C 4.812515 4.672579 4.965681 5.817036 3.943678 13 H 4.824076 4.655135 4.760125 5.891601 4.216601 14 H 5.576608 5.274828 5.825503 6.556373 4.758781 15 H 5.343876 5.393888 5.450218 6.305169 4.275270 16 O 2.449558 2.781884 3.353440 2.719904 1.378424 17 O 2.781625 3.200963 3.755655 2.459996 2.299729 18 H 3.507525 4.064691 4.373801 3.182744 2.769248 19 O 3.643678 4.199800 3.772660 4.375672 2.323936 20 O 3.460667 4.310435 3.412075 3.972960 2.374516 6 7 8 9 10 6 H 0.000000 7 C 1.981598 0.000000 8 H 2.404589 1.096452 0.000000 9 C 3.371813 1.514712 2.162086 0.000000 10 H 3.590129 2.133465 3.052199 1.089672 0.000000 11 H 3.846024 2.118991 2.516574 1.092224 1.752431 12 C 4.450052 2.525503 2.736105 1.524023 2.163576 13 H 4.687191 2.782503 2.542638 2.169964 3.073248 14 H 5.397152 3.469083 3.740614 2.163662 2.504651 15 H 4.485819 2.798409 3.082005 2.167184 2.518607 16 O 2.207881 2.364500 3.264040 2.816773 2.550092 17 O 2.850781 3.651832 4.411189 4.215469 3.918165 18 H 2.931634 3.991703 4.824797 4.621483 4.197235 19 O 1.940716 1.417651 2.058395 2.398241 2.606514 20 O 1.267744 2.211913 2.510882 3.575114 3.817208 11 12 13 14 15 11 H 0.000000 12 C 2.159264 0.000000 13 H 2.517470 1.091152 0.000000 14 H 2.494791 1.089262 1.763241 0.000000 15 H 3.068308 1.088968 1.762822 1.763872 0.000000 16 O 2.976262 4.292827 4.847715 4.898993 4.600599 17 O 4.228596 5.706888 6.217338 6.289891 6.013697 18 H 4.827810 6.041732 6.628347 6.652098 6.186354 19 O 3.318016 2.990331 3.398651 3.965980 2.710482 20 O 4.311656 4.277135 4.494360 5.295464 4.027805 16 17 18 19 20 16 O 0.000000 17 O 1.422355 0.000000 18 H 1.859032 0.963729 0.000000 19 O 2.876695 4.065250 4.070164 0.000000 20 O 3.161176 3.964057 3.865223 1.393854 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461953 -0.500864 1.624541 2 1 0 -1.180371 -1.542327 1.805404 3 1 0 -1.134250 0.099362 2.471218 4 1 0 -2.544697 -0.449569 1.551104 5 6 0 -0.809101 -0.000360 0.371992 6 1 0 -0.877565 1.311794 0.259631 7 6 0 0.724413 0.148616 0.345737 8 1 0 1.026142 0.359874 1.378470 9 6 0 1.522429 -1.007219 -0.221333 10 1 0 1.245603 -1.148803 -1.265702 11 1 0 1.220323 -1.911252 0.311969 12 6 0 3.025903 -0.796572 -0.087768 13 1 0 3.312785 -0.669128 0.957253 14 1 0 3.570859 -1.652843 -0.483136 15 1 0 3.345294 0.090083 -0.633371 16 8 0 -1.200937 -0.592801 -0.809334 17 8 0 -2.619978 -0.622737 -0.901634 18 1 0 -2.767077 0.039738 -1.585931 19 8 0 0.929828 1.305647 -0.447244 20 8 0 -0.012312 2.211325 0.037472 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1597904 1.0914301 0.9464281 ********************************************************************** 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 -- -19.35307 -19.33513 -19.31661 -19.30578 -10.37524 Alpha occ. eigenvalues -- -10.35806 -10.29820 -10.29628 -10.27943 -1.27503 Alpha occ. eigenvalues -- -1.24598 -1.05838 -0.98420 -0.89467 -0.86901 Alpha occ. eigenvalues -- -0.79729 -0.73108 -0.69121 -0.63902 -0.63543 Alpha occ. eigenvalues -- -0.60638 -0.58693 -0.55400 -0.54023 -0.52380 Alpha occ. eigenvalues -- -0.52084 -0.50308 -0.49528 -0.47767 -0.46079 Alpha occ. eigenvalues -- -0.45228 -0.43473 -0.42049 -0.41562 -0.40160 Alpha occ. eigenvalues -- -0.33968 -0.31318 Alpha virt. eigenvalues -- 0.02810 0.03211 0.03698 0.04259 0.05153 Alpha virt. eigenvalues -- 0.05422 0.05796 0.06387 0.07125 0.07878 Alpha virt. eigenvalues -- 0.08107 0.08511 0.09840 0.10181 0.11467 Alpha virt. eigenvalues -- 0.11665 0.11719 0.11854 0.12221 0.13629 Alpha virt. eigenvalues -- 0.13833 0.14111 0.14637 0.14871 0.15463 Alpha virt. eigenvalues -- 0.15567 0.15856 0.16714 0.17325 0.17506 Alpha virt. eigenvalues -- 0.17675 0.19126 0.19750 0.20138 0.20399 Alpha virt. eigenvalues -- 0.21189 0.21652 0.22189 0.22695 0.23440 Alpha virt. eigenvalues -- 0.23796 0.24018 0.24326 0.24976 0.25258 Alpha virt. eigenvalues -- 0.25984 0.26719 0.26900 0.27476 0.28489 Alpha virt. eigenvalues -- 0.28698 0.29216 0.30060 0.30112 0.30246 Alpha virt. eigenvalues -- 0.30892 0.31602 0.32580 0.32918 0.33609 Alpha virt. eigenvalues -- 0.34278 0.34327 0.34744 0.35015 0.35605 Alpha virt. eigenvalues -- 0.36383 0.36943 0.37464 0.37726 0.38440 Alpha virt. eigenvalues -- 0.38488 0.38820 0.39214 0.39993 0.40403 Alpha virt. eigenvalues -- 0.40488 0.41034 0.41666 0.41932 0.42145 Alpha virt. eigenvalues -- 0.42757 0.43415 0.43811 0.43967 0.44460 Alpha virt. eigenvalues -- 0.44993 0.45694 0.45998 0.46498 0.46569 Alpha virt. eigenvalues -- 0.47296 0.47718 0.48468 0.49219 0.49923 Alpha virt. eigenvalues -- 0.50770 0.51309 0.51565 0.51718 0.52446 Alpha virt. eigenvalues -- 0.52785 0.53920 0.54186 0.55027 0.55411 Alpha virt. eigenvalues -- 0.55806 0.56339 0.56721 0.57269 0.58249 Alpha virt. eigenvalues -- 0.59282 0.59816 0.60984 0.61195 0.62202 Alpha virt. eigenvalues -- 0.62437 0.62882 0.63711 0.64293 0.66438 Alpha virt. eigenvalues -- 0.66833 0.67576 0.68124 0.68795 0.69293 Alpha virt. eigenvalues -- 0.69891 0.70144 0.72278 0.72902 0.73139 Alpha virt. eigenvalues -- 0.74292 0.74354 0.75286 0.75875 0.76805 Alpha virt. eigenvalues -- 0.77671 0.78162 0.78498 0.78827 0.79422 Alpha virt. eigenvalues -- 0.80111 0.80764 0.81637 0.82220 0.82615 Alpha virt. eigenvalues -- 0.83718 0.84665 0.85119 0.86046 0.86492 Alpha virt. eigenvalues -- 0.87002 0.87551 0.87782 0.88297 0.89164 Alpha virt. eigenvalues -- 0.89849 0.90769 0.91316 0.91870 0.92102 Alpha virt. eigenvalues -- 0.92506 0.93115 0.93312 0.94553 0.94818 Alpha virt. eigenvalues -- 0.95866 0.96989 0.97402 0.97666 0.97993 Alpha virt. eigenvalues -- 0.99224 0.99739 0.99987 1.00289 1.01306 Alpha virt. eigenvalues -- 1.01896 1.02208 1.02600 1.03838 1.04188 Alpha virt. eigenvalues -- 1.04327 1.05605 1.06255 1.07176 1.07591 Alpha virt. eigenvalues -- 1.08162 1.08762 1.10005 1.10193 1.10907 Alpha virt. eigenvalues -- 1.11850 1.12228 1.12776 1.13676 1.14020 Alpha virt. eigenvalues -- 1.15623 1.16354 1.17169 1.17911 1.18801 Alpha virt. eigenvalues -- 1.19489 1.20230 1.20649 1.21242 1.22221 Alpha virt. eigenvalues -- 1.22639 1.22953 1.23851 1.24476 1.25164 Alpha virt. eigenvalues -- 1.26442 1.26694 1.27549 1.29343 1.30127 Alpha virt. eigenvalues -- 1.30332 1.31120 1.32353 1.32829 1.34368 Alpha virt. eigenvalues -- 1.34903 1.35795 1.36197 1.37320 1.38121 Alpha virt. eigenvalues -- 1.39085 1.40200 1.40874 1.41245 1.42156 Alpha virt. eigenvalues -- 1.43136 1.44324 1.45338 1.46160 1.46330 Alpha virt. eigenvalues -- 1.47215 1.48098 1.48708 1.48878 1.50087 Alpha virt. eigenvalues -- 1.50504 1.51470 1.52171 1.52863 1.53986 Alpha virt. eigenvalues -- 1.54410 1.55156 1.55718 1.56353 1.56939 Alpha virt. eigenvalues -- 1.57604 1.58161 1.58437 1.60232 1.60967 Alpha virt. eigenvalues -- 1.61062 1.62273 1.62971 1.63440 1.64122 Alpha virt. eigenvalues -- 1.64373 1.64925 1.65526 1.67325 1.67968 Alpha virt. eigenvalues -- 1.68732 1.69352 1.70142 1.70841 1.72168 Alpha virt. eigenvalues -- 1.72199 1.72624 1.73334 1.75067 1.75905 Alpha virt. eigenvalues -- 1.76625 1.77316 1.78426 1.79011 1.79923 Alpha virt. eigenvalues -- 1.81315 1.81697 1.82628 1.83517 1.84351 Alpha virt. eigenvalues -- 1.85825 1.87465 1.88101 1.88897 1.89179 Alpha virt. eigenvalues -- 1.90940 1.91372 1.92593 1.93900 1.94530 Alpha virt. eigenvalues -- 1.95008 1.96498 1.96705 1.97688 2.00778 Alpha virt. eigenvalues -- 2.01425 2.02245 2.03686 2.04383 2.06389 Alpha virt. eigenvalues -- 2.06797 2.08682 2.09569 2.10500 2.11781 Alpha virt. eigenvalues -- 2.12401 2.13172 2.13464 2.15120 2.16462 Alpha virt. eigenvalues -- 2.16683 2.17033 2.18209 2.19667 2.20311 Alpha virt. eigenvalues -- 2.20916 2.23305 2.24777 2.25216 2.25667 Alpha virt. eigenvalues -- 2.27123 2.28471 2.29079 2.31067 2.32484 Alpha virt. eigenvalues -- 2.34116 2.34742 2.35720 2.36855 2.39209 Alpha virt. eigenvalues -- 2.40208 2.41364 2.43074 2.44461 2.44970 Alpha virt. eigenvalues -- 2.46915 2.47085 2.48907 2.49453 2.50245 Alpha virt. eigenvalues -- 2.54478 2.55501 2.56614 2.57415 2.58879 Alpha virt. eigenvalues -- 2.60316 2.62173 2.64199 2.65412 2.66744 Alpha virt. eigenvalues -- 2.68745 2.69284 2.71678 2.72849 2.75150 Alpha virt. eigenvalues -- 2.77386 2.79021 2.81404 2.83838 2.85615 Alpha virt. eigenvalues -- 2.86253 2.87296 2.88036 2.90455 2.92014 Alpha virt. eigenvalues -- 2.95029 2.96317 2.98063 2.99388 3.01161 Alpha virt. eigenvalues -- 3.02583 3.07327 3.08233 3.08528 3.12095 Alpha virt. eigenvalues -- 3.14253 3.16260 3.18827 3.19855 3.21419 Alpha virt. eigenvalues -- 3.23500 3.24634 3.25138 3.26100 3.27171 Alpha virt. eigenvalues -- 3.29285 3.31262 3.32709 3.34127 3.35456 Alpha virt. eigenvalues -- 3.36069 3.38764 3.40438 3.41766 3.43281 Alpha virt. eigenvalues -- 3.44003 3.44409 3.45544 3.45585 3.48385 Alpha virt. eigenvalues -- 3.50220 3.50922 3.51970 3.52946 3.53812 Alpha virt. eigenvalues -- 3.55302 3.56585 3.56923 3.59350 3.60856 Alpha virt. eigenvalues -- 3.61611 3.63592 3.65390 3.65971 3.67811 Alpha virt. eigenvalues -- 3.69168 3.69982 3.71522 3.72726 3.74168 Alpha virt. eigenvalues -- 3.74525 3.76047 3.76474 3.78508 3.78806 Alpha virt. eigenvalues -- 3.80075 3.80894 3.81767 3.83926 3.86039 Alpha virt. eigenvalues -- 3.86851 3.88839 3.89957 3.91985 3.93179 Alpha virt. eigenvalues -- 3.94123 3.95759 3.97649 3.98532 3.99545 Alpha virt. eigenvalues -- 4.02663 4.03281 4.03690 4.05877 4.06249 Alpha virt. eigenvalues -- 4.07158 4.07864 4.09588 4.10977 4.12098 Alpha virt. eigenvalues -- 4.13814 4.15156 4.15622 4.17176 4.17892 Alpha virt. eigenvalues -- 4.20284 4.20944 4.23136 4.25585 4.26507 Alpha virt. eigenvalues -- 4.26727 4.29391 4.31986 4.32647 4.34392 Alpha virt. eigenvalues -- 4.35642 4.37247 4.37654 4.40640 4.41936 Alpha virt. eigenvalues -- 4.44111 4.45093 4.46126 4.47601 4.49379 Alpha virt. eigenvalues -- 4.50811 4.52265 4.54019 4.54908 4.55891 Alpha virt. eigenvalues -- 4.56723 4.58639 4.59382 4.61080 4.62558 Alpha virt. eigenvalues -- 4.63238 4.63809 4.65373 4.68111 4.68737 Alpha virt. eigenvalues -- 4.70895 4.73067 4.73677 4.76983 4.78274 Alpha virt. eigenvalues -- 4.79707 4.81307 4.84046 4.84670 4.85031 Alpha virt. eigenvalues -- 4.89396 4.91554 4.92844 4.94963 4.96470 Alpha virt. eigenvalues -- 4.98934 4.99283 5.01172 5.01335 5.03260 Alpha virt. eigenvalues -- 5.05259 5.05919 5.06838 5.10244 5.11833 Alpha virt. eigenvalues -- 5.12678 5.14622 5.15762 5.16511 5.18940 Alpha virt. eigenvalues -- 5.19431 5.20736 5.22260 5.24285 5.25095 Alpha virt. eigenvalues -- 5.27314 5.29057 5.31285 5.34701 5.37087 Alpha virt. eigenvalues -- 5.38387 5.40725 5.41655 5.42917 5.45445 Alpha virt. eigenvalues -- 5.47862 5.51192 5.53119 5.54197 5.58212 Alpha virt. eigenvalues -- 5.64699 5.65576 5.69095 5.69613 5.73166 Alpha virt. eigenvalues -- 5.74991 5.79606 5.84364 5.86952 5.89687 Alpha virt. eigenvalues -- 5.91611 5.93517 5.95079 5.97776 5.99203 Alpha virt. eigenvalues -- 6.01797 6.04632 6.05856 6.08134 6.15333 Alpha virt. eigenvalues -- 6.17535 6.22633 6.23337 6.26160 6.31896 Alpha virt. eigenvalues -- 6.32748 6.40532 6.44849 6.46352 6.48221 Alpha virt. eigenvalues -- 6.50051 6.55173 6.55452 6.57090 6.59396 Alpha virt. eigenvalues -- 6.60287 6.63981 6.65790 6.66752 6.68344 Alpha virt. eigenvalues -- 6.73242 6.75367 6.77668 6.78996 6.79994 Alpha virt. eigenvalues -- 6.87154 6.90540 6.92673 6.93644 6.97301 Alpha virt. eigenvalues -- 7.00322 7.00975 7.01603 7.04928 7.06317 Alpha virt. eigenvalues -- 7.10849 7.12779 7.15751 7.19959 7.20941 Alpha virt. eigenvalues -- 7.26564 7.31577 7.35562 7.39306 7.43503 Alpha virt. eigenvalues -- 7.47093 7.55362 7.63758 7.68585 7.71983 Alpha virt. eigenvalues -- 7.81692 7.92999 8.01638 8.23257 8.37576 Alpha virt. eigenvalues -- 8.42362 14.16049 15.16294 15.43338 15.73549 Alpha virt. eigenvalues -- 16.99754 17.37544 18.17381 18.64754 19.16112 Beta occ. eigenvalues -- -19.35020 -19.33498 -19.31513 -19.29421 -10.36891 Beta occ. eigenvalues -- -10.35817 -10.29817 -10.29621 -10.27940 -1.27006 Beta occ. eigenvalues -- -1.23320 -1.05299 -0.96598 -0.88638 -0.86392 Beta occ. eigenvalues -- -0.79298 -0.72444 -0.68706 -0.63079 -0.61909 Beta occ. eigenvalues -- -0.59923 -0.57798 -0.54821 -0.53386 -0.51818 Beta occ. eigenvalues -- -0.51530 -0.49796 -0.48913 -0.47043 -0.45383 Beta occ. eigenvalues -- -0.43640 -0.42532 -0.41319 -0.41066 -0.38628 Beta occ. eigenvalues -- -0.32121 Beta virt. eigenvalues -- -0.05423 0.02945 0.03271 0.03756 0.04380 Beta virt. eigenvalues -- 0.05208 0.05465 0.05872 0.06480 0.07210 Beta virt. eigenvalues -- 0.07931 0.08220 0.08749 0.09965 0.10342 Beta virt. eigenvalues -- 0.11544 0.11716 0.11832 0.11895 0.12364 Beta virt. eigenvalues -- 0.13697 0.14175 0.14267 0.14718 0.14987 Beta virt. eigenvalues -- 0.15523 0.15681 0.15895 0.16792 0.17393 Beta virt. eigenvalues -- 0.17588 0.17886 0.19233 0.19811 0.20261 Beta virt. eigenvalues -- 0.20586 0.21588 0.21939 0.22327 0.23037 Beta virt. eigenvalues -- 0.23625 0.24048 0.24140 0.24412 0.25034 Beta virt. eigenvalues -- 0.25330 0.26171 0.26846 0.27125 0.27557 Beta virt. eigenvalues -- 0.28634 0.29221 0.29633 0.30221 0.30288 Beta virt. eigenvalues -- 0.30443 0.31087 0.31709 0.32684 0.33032 Beta virt. eigenvalues -- 0.33756 0.34368 0.34423 0.34920 0.35261 Beta virt. eigenvalues -- 0.35798 0.36461 0.37130 0.37624 0.37828 Beta virt. eigenvalues -- 0.38514 0.38616 0.38963 0.39324 0.40147 Beta virt. eigenvalues -- 0.40474 0.40671 0.41157 0.41754 0.42105 Beta virt. eigenvalues -- 0.42242 0.42880 0.43542 0.43890 0.44112 Beta virt. eigenvalues -- 0.44662 0.45110 0.45804 0.46072 0.46579 Beta virt. eigenvalues -- 0.46694 0.47379 0.47798 0.48571 0.49316 Beta virt. eigenvalues -- 0.50312 0.50846 0.51421 0.51632 0.51789 Beta virt. eigenvalues -- 0.52537 0.52874 0.54013 0.54297 0.55117 Beta virt. eigenvalues -- 0.55503 0.55989 0.56411 0.56954 0.57424 Beta virt. eigenvalues -- 0.58491 0.59359 0.59905 0.61078 0.61324 Beta virt. eigenvalues -- 0.62266 0.62550 0.63032 0.63771 0.64407 Beta virt. eigenvalues -- 0.66562 0.66952 0.67660 0.68215 0.68988 Beta virt. eigenvalues -- 0.69457 0.69987 0.70274 0.72334 0.72999 Beta virt. eigenvalues -- 0.73264 0.74345 0.74435 0.75344 0.75980 Beta virt. eigenvalues -- 0.76935 0.77729 0.78250 0.78605 0.78900 Beta virt. eigenvalues -- 0.79494 0.80175 0.80815 0.81728 0.82353 Beta virt. eigenvalues -- 0.82738 0.83822 0.84723 0.85230 0.86127 Beta virt. eigenvalues -- 0.86535 0.87054 0.87703 0.87828 0.88444 Beta virt. eigenvalues -- 0.89284 0.89940 0.90845 0.91426 0.91960 Beta virt. eigenvalues -- 0.92212 0.92631 0.93231 0.93430 0.94583 Beta virt. eigenvalues -- 0.94903 0.95941 0.97107 0.97458 0.97844 Beta virt. eigenvalues -- 0.98033 0.99338 0.99798 1.00135 1.00503 Beta virt. eigenvalues -- 1.01370 1.01978 1.02319 1.02788 1.03912 Beta virt. eigenvalues -- 1.04264 1.04412 1.05693 1.06424 1.07376 Beta virt. eigenvalues -- 1.07697 1.08255 1.08824 1.10076 1.10319 Beta virt. eigenvalues -- 1.11008 1.11913 1.12375 1.12865 1.13761 Beta virt. eigenvalues -- 1.14107 1.15683 1.16396 1.17220 1.17965 Beta virt. eigenvalues -- 1.18871 1.19570 1.20301 1.20715 1.21391 Beta virt. eigenvalues -- 1.22274 1.22673 1.23085 1.23970 1.24582 Beta virt. eigenvalues -- 1.25206 1.26583 1.26755 1.27619 1.29360 Beta virt. eigenvalues -- 1.30234 1.30429 1.31234 1.32478 1.32893 Beta virt. eigenvalues -- 1.34429 1.34991 1.35938 1.36262 1.37399 Beta virt. eigenvalues -- 1.38189 1.39174 1.40272 1.40982 1.41338 Beta virt. eigenvalues -- 1.42288 1.43337 1.44423 1.45573 1.46197 Beta virt. eigenvalues -- 1.46453 1.47321 1.48200 1.48827 1.49070 Beta virt. eigenvalues -- 1.50168 1.50594 1.51538 1.52316 1.52970 Beta virt. eigenvalues -- 1.54112 1.54506 1.55253 1.55790 1.56469 Beta virt. eigenvalues -- 1.57105 1.57710 1.58240 1.58496 1.60335 Beta virt. eigenvalues -- 1.61022 1.61144 1.62492 1.63084 1.63508 Beta virt. eigenvalues -- 1.64305 1.64497 1.65117 1.65639 1.67506 Beta virt. eigenvalues -- 1.68086 1.68873 1.69524 1.70307 1.70936 Beta virt. eigenvalues -- 1.72266 1.72416 1.72759 1.73501 1.75156 Beta virt. eigenvalues -- 1.76098 1.76712 1.77399 1.78586 1.79188 Beta virt. eigenvalues -- 1.80074 1.81486 1.81804 1.82927 1.83745 Beta virt. eigenvalues -- 1.84506 1.85958 1.87596 1.88221 1.89116 Beta virt. eigenvalues -- 1.89300 1.91038 1.91714 1.92717 1.94018 Beta virt. eigenvalues -- 1.94683 1.95274 1.96710 1.96853 1.97877 Beta virt. eigenvalues -- 2.01199 2.01588 2.02497 2.03886 2.04681 Beta virt. eigenvalues -- 2.06483 2.06988 2.08763 2.09722 2.10705 Beta virt. eigenvalues -- 2.11899 2.12621 2.13332 2.13599 2.15291 Beta virt. eigenvalues -- 2.16535 2.16795 2.17192 2.18355 2.19792 Beta virt. eigenvalues -- 2.20490 2.21025 2.23557 2.25049 2.25394 Beta virt. eigenvalues -- 2.25971 2.27439 2.28767 2.29315 2.31282 Beta virt. eigenvalues -- 2.32812 2.34335 2.35022 2.35930 2.37167 Beta virt. eigenvalues -- 2.39490 2.40522 2.41688 2.43485 2.44609 Beta virt. eigenvalues -- 2.45097 2.47206 2.47293 2.49228 2.49640 Beta virt. eigenvalues -- 2.50461 2.54794 2.55799 2.56841 2.57674 Beta virt. eigenvalues -- 2.59309 2.60625 2.62470 2.64491 2.65764 Beta virt. eigenvalues -- 2.66978 2.68913 2.69490 2.71896 2.73026 Beta virt. eigenvalues -- 2.75467 2.77692 2.79276 2.81706 2.84030 Beta virt. eigenvalues -- 2.85918 2.86499 2.87644 2.88272 2.90755 Beta virt. eigenvalues -- 2.92484 2.95498 2.96723 2.98450 2.99731 Beta virt. eigenvalues -- 3.01486 3.03132 3.07529 3.08445 3.08907 Beta virt. eigenvalues -- 3.12279 3.14487 3.16596 3.19008 3.20247 Beta virt. eigenvalues -- 3.21558 3.23776 3.24864 3.25479 3.26481 Beta virt. eigenvalues -- 3.27506 3.29534 3.31587 3.32845 3.34521 Beta virt. eigenvalues -- 3.35712 3.36306 3.38925 3.40743 3.41956 Beta virt. eigenvalues -- 3.43533 3.44419 3.44603 3.45656 3.45960 Beta virt. eigenvalues -- 3.48582 3.50388 3.51478 3.52244 3.53169 Beta virt. eigenvalues -- 3.53928 3.55511 3.56699 3.57313 3.59695 Beta virt. eigenvalues -- 3.61212 3.61775 3.63795 3.65600 3.66242 Beta virt. eigenvalues -- 3.68045 3.69360 3.70185 3.71697 3.72888 Beta virt. eigenvalues -- 3.74420 3.74780 3.76314 3.76681 3.78684 Beta virt. eigenvalues -- 3.78941 3.80358 3.81079 3.82117 3.84199 Beta virt. eigenvalues -- 3.86337 3.87381 3.89070 3.90361 3.92199 Beta virt. eigenvalues -- 3.93668 3.94357 3.96193 3.97832 3.98951 Beta virt. eigenvalues -- 3.99827 4.02877 4.03494 4.03881 4.05985 Beta virt. eigenvalues -- 4.06642 4.07361 4.08223 4.09844 4.11161 Beta virt. eigenvalues -- 4.12706 4.13973 4.15387 4.16003 4.17535 Beta virt. eigenvalues -- 4.18266 4.20579 4.21228 4.23384 4.25847 Beta virt. eigenvalues -- 4.26760 4.27081 4.29843 4.32246 4.33082 Beta virt. eigenvalues -- 4.34587 4.35825 4.37772 4.38160 4.40763 Beta virt. eigenvalues -- 4.42471 4.44289 4.45389 4.46267 4.47786 Beta virt. eigenvalues -- 4.49599 4.51090 4.52833 4.54269 4.55062 Beta virt. eigenvalues -- 4.56073 4.57026 4.58811 4.59616 4.61351 Beta virt. eigenvalues -- 4.62647 4.63436 4.63953 4.65515 4.68402 Beta virt. eigenvalues -- 4.69041 4.71063 4.73196 4.73804 4.77262 Beta virt. eigenvalues -- 4.78531 4.79943 4.81537 4.84174 4.84948 Beta virt. eigenvalues -- 4.85205 4.89619 4.91667 4.93143 4.95093 Beta virt. eigenvalues -- 4.96548 4.99050 4.99532 5.01370 5.01496 Beta virt. eigenvalues -- 5.03542 5.05391 5.06076 5.07041 5.10413 Beta virt. eigenvalues -- 5.12048 5.12803 5.14870 5.15881 5.16668 Beta virt. eigenvalues -- 5.19041 5.19619 5.20926 5.22355 5.24470 Beta virt. eigenvalues -- 5.25374 5.27490 5.29256 5.31493 5.34819 Beta virt. eigenvalues -- 5.37237 5.38463 5.40943 5.41796 5.43126 Beta virt. eigenvalues -- 5.45634 5.48050 5.51384 5.53284 5.54375 Beta virt. eigenvalues -- 5.58281 5.65259 5.65720 5.69376 5.69740 Beta virt. eigenvalues -- 5.73406 5.75171 5.79934 5.84649 5.87077 Beta virt. eigenvalues -- 5.90295 5.91754 5.94004 5.95266 5.97921 Beta virt. eigenvalues -- 5.99250 6.02099 6.04879 6.06427 6.08507 Beta virt. eigenvalues -- 6.15459 6.18370 6.23364 6.23764 6.26643 Beta virt. eigenvalues -- 6.32206 6.32985 6.40780 6.44957 6.47034 Beta virt. eigenvalues -- 6.48270 6.50449 6.55503 6.55655 6.57637 Beta virt. eigenvalues -- 6.60412 6.61449 6.64336 6.65993 6.67937 Beta virt. eigenvalues -- 6.69059 6.74263 6.76125 6.78586 6.79496 Beta virt. eigenvalues -- 6.80481 6.87769 6.90811 6.93603 6.94316 Beta virt. eigenvalues -- 6.97678 7.01134 7.01961 7.02918 7.05326 Beta virt. eigenvalues -- 7.07689 7.12206 7.13810 7.16768 7.21272 Beta virt. eigenvalues -- 7.21764 7.27532 7.32767 7.36436 7.39945 Beta virt. eigenvalues -- 7.44626 7.47767 7.56840 7.64245 7.70489 Beta virt. eigenvalues -- 7.72452 7.82048 7.93975 8.03452 8.23373 Beta virt. eigenvalues -- 8.37852 8.42826 14.17478 15.16523 15.43563 Beta virt. eigenvalues -- 15.73831 17.00213 17.37568 18.17501 18.64849 Beta virt. eigenvalues -- 19.16481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.373438 0.405333 0.395736 0.405676 -0.435451 -0.065145 2 H 0.405333 0.387757 -0.006419 -0.006043 -0.009068 0.008623 3 H 0.395736 -0.006419 0.364978 -0.002898 0.044148 -0.015472 4 H 0.405676 -0.006043 -0.002898 0.372670 -0.044544 -0.013166 5 C -0.435451 -0.009068 0.044148 -0.044544 6.671518 0.250458 6 H -0.065145 0.008623 -0.015472 -0.013166 0.250458 0.485424 7 C -0.096175 -0.053601 -0.012278 0.001075 -0.605831 -0.114884 8 H -0.032206 -0.016320 -0.005471 0.001482 -0.105354 -0.006700 9 C -0.040807 0.003852 -0.007261 0.001656 0.091560 0.014436 10 H -0.011651 0.000113 -0.002038 0.000834 -0.067247 -0.001726 11 H -0.007634 0.000436 0.002101 -0.001012 0.050613 0.001501 12 C 0.018066 0.002909 0.000205 -0.001569 -0.073940 0.002705 13 H 0.000458 0.000269 -0.000495 0.000091 0.002439 -0.000334 14 H 0.001642 0.000455 -0.000008 -0.000101 -0.003405 0.000294 15 H 0.001090 0.000101 0.000149 -0.000107 -0.000277 0.000468 16 O 0.094154 0.000757 -0.005235 0.001134 -0.276779 0.009282 17 O 0.012361 -0.009365 0.002459 -0.011184 -0.142729 -0.020147 18 H -0.007506 0.001346 -0.001102 -0.003659 -0.008770 0.026302 19 O 0.017837 0.003462 0.004190 -0.000058 0.091378 -0.012788 20 O 0.011143 0.001353 -0.005239 0.004839 -0.127494 0.025819 7 8 9 10 11 12 1 C -0.096175 -0.032206 -0.040807 -0.011651 -0.007634 0.018066 2 H -0.053601 -0.016320 0.003852 0.000113 0.000436 0.002909 3 H -0.012278 -0.005471 -0.007261 -0.002038 0.002101 0.000205 4 H 0.001075 0.001482 0.001656 0.000834 -0.001012 -0.001569 5 C -0.605831 -0.105354 0.091560 -0.067247 0.050613 -0.073940 6 H -0.114884 -0.006700 0.014436 -0.001726 0.001501 0.002705 7 C 6.157887 0.405192 -0.118738 0.026123 -0.033578 0.043161 8 H 0.405192 0.604300 -0.090395 0.013436 -0.009946 -0.016825 9 C -0.118738 -0.090395 5.718932 0.404021 0.388626 -0.065618 10 H 0.026123 0.013436 0.404021 0.525291 -0.072179 -0.028903 11 H -0.033578 -0.009946 0.388626 -0.072179 0.462985 -0.047522 12 C 0.043161 -0.016825 -0.065618 -0.028903 -0.047522 6.001074 13 H -0.020454 -0.013210 0.039885 0.002156 -0.002982 0.369507 14 H 0.005524 -0.003963 -0.051073 -0.003068 -0.014750 0.455542 15 H -0.012371 -0.001626 0.017715 -0.006558 0.006840 0.371734 16 O 0.045032 0.005010 0.048320 -0.009071 0.024630 -0.004690 17 O 0.005987 0.004814 -0.011195 -0.000318 -0.004543 -0.001920 18 H 0.000852 0.001205 -0.001795 0.000247 -0.000261 -0.000547 19 O -0.214518 -0.051824 0.070452 -0.006241 -0.001101 0.021088 20 O -0.017916 0.047716 -0.021900 -0.005103 -0.000422 -0.008492 13 14 15 16 17 18 1 C 0.000458 0.001642 0.001090 0.094154 0.012361 -0.007506 2 H 0.000269 0.000455 0.000101 0.000757 -0.009365 0.001346 3 H -0.000495 -0.000008 0.000149 -0.005235 0.002459 -0.001102 4 H 0.000091 -0.000101 -0.000107 0.001134 -0.011184 -0.003659 5 C 0.002439 -0.003405 -0.000277 -0.276779 -0.142729 -0.008770 6 H -0.000334 0.000294 0.000468 0.009282 -0.020147 0.026302 7 C -0.020454 0.005524 -0.012371 0.045032 0.005987 0.000852 8 H -0.013210 -0.003963 -0.001626 0.005010 0.004814 0.001205 9 C 0.039885 -0.051073 0.017715 0.048320 -0.011195 -0.001795 10 H 0.002156 -0.003068 -0.006558 -0.009071 -0.000318 0.000247 11 H -0.002982 -0.014750 0.006840 0.024630 -0.004543 -0.000261 12 C 0.369507 0.455542 0.371734 -0.004690 -0.001920 -0.000547 13 H 0.361601 -0.002921 0.008120 0.000050 -0.000109 -0.000086 14 H -0.002921 0.372404 -0.009496 -0.001663 -0.000246 -0.000016 15 H 0.008120 -0.009496 0.346843 0.000895 0.000089 -0.000036 16 O 0.000050 -0.001663 0.000895 8.791803 -0.270361 0.045027 17 O -0.000109 -0.000246 0.000089 -0.270361 8.577672 0.174128 18 H -0.000086 -0.000016 -0.000036 0.045027 0.174128 0.614049 19 O -0.004758 0.003284 -0.002586 -0.005117 0.004278 -0.002175 20 O -0.000402 -0.000427 -0.000171 0.003391 0.005607 -0.001121 19 20 1 C 0.017837 0.011143 2 H 0.003462 0.001353 3 H 0.004190 -0.005239 4 H -0.000058 0.004839 5 C 0.091378 -0.127494 6 H -0.012788 0.025819 7 C -0.214518 -0.017916 8 H -0.051824 0.047716 9 C 0.070452 -0.021900 10 H -0.006241 -0.005103 11 H -0.001101 -0.000422 12 C 0.021088 -0.008492 13 H -0.004758 -0.000402 14 H 0.003284 -0.000427 15 H -0.002586 -0.000171 16 O -0.005117 0.003391 17 O 0.004278 0.005607 18 H -0.002175 -0.001121 19 O 8.827749 -0.226516 20 O -0.226516 8.809713 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.004319 0.004679 -0.005457 0.010573 -0.058946 0.006862 2 H 0.004679 0.019935 0.003200 -0.005943 -0.000492 -0.000983 3 H -0.005457 0.003200 -0.000915 -0.002363 0.010244 -0.000111 4 H 0.010573 -0.005943 -0.002363 0.017525 -0.026232 0.001182 5 C -0.058946 -0.000492 0.010244 -0.026232 0.842819 -0.007128 6 H 0.006862 -0.000983 -0.000111 0.001182 -0.007128 -0.067816 7 C 0.018447 0.000737 0.000284 0.002295 -0.024189 0.006603 8 H 0.003990 -0.000598 -0.001607 0.001463 -0.015651 0.000143 9 C 0.000678 0.000036 0.000433 -0.000657 -0.004511 -0.003075 10 H 0.000457 -0.000054 -0.000171 0.000112 -0.003608 -0.000137 11 H -0.001944 0.000872 0.000585 -0.000688 0.002571 -0.000918 12 C 0.001413 -0.000034 0.000132 0.000058 -0.001243 -0.000223 13 H 0.000057 -0.000036 -0.000002 -0.000005 -0.000520 -0.000051 14 H 0.000181 -0.000001 -0.000016 0.000020 -0.000560 0.000023 15 H 0.000212 0.000002 -0.000053 0.000024 -0.001390 0.000209 16 O -0.001141 0.001623 0.000073 -0.002097 -0.067383 0.003957 17 O 0.008602 -0.001670 -0.000906 0.004611 -0.025827 0.001066 18 H -0.001798 0.000047 0.000093 -0.000558 0.006739 0.000160 19 O -0.001256 0.000258 0.000145 -0.000718 0.014556 -0.001185 20 O 0.009563 -0.000499 -0.002104 0.003563 -0.136976 -0.044141 7 8 9 10 11 12 1 C 0.018447 0.003990 0.000678 0.000457 -0.001944 0.001413 2 H 0.000737 -0.000598 0.000036 -0.000054 0.000872 -0.000034 3 H 0.000284 -0.001607 0.000433 -0.000171 0.000585 0.000132 4 H 0.002295 0.001463 -0.000657 0.000112 -0.000688 0.000058 5 C -0.024189 -0.015651 -0.004511 -0.003608 0.002571 -0.001243 6 H 0.006603 0.000143 -0.003075 -0.000137 -0.000918 -0.000223 7 C -0.019656 -0.001113 0.002092 0.004519 0.005825 -0.001449 8 H -0.001113 0.001688 0.002511 0.001198 -0.001560 -0.000746 9 C 0.002092 0.002511 0.005524 -0.001793 -0.009139 0.002006 10 H 0.004519 0.001198 -0.001793 0.000815 -0.003936 -0.001549 11 H 0.005825 -0.001560 -0.009139 -0.003936 0.011417 -0.000490 12 C -0.001449 -0.000746 0.002006 -0.001549 -0.000490 0.003639 13 H 0.000194 0.000759 -0.001094 -0.000062 -0.000658 0.000700 14 H -0.002375 -0.000298 0.001908 0.000872 -0.001310 0.000409 15 H -0.004498 0.000513 0.002466 0.000827 -0.000945 -0.001321 16 O 0.006094 0.001537 0.003366 0.000474 0.000600 0.000766 17 O 0.002093 0.000690 -0.000173 0.000587 -0.001130 0.000111 18 H -0.000623 -0.000121 0.000199 -0.000029 0.000103 -0.000005 19 O 0.001556 -0.003611 -0.000588 -0.000315 -0.000503 -0.000098 20 O 0.019370 0.007919 0.001747 0.001219 -0.001230 0.000313 13 14 15 16 17 18 1 C 0.000057 0.000181 0.000212 -0.001141 0.008602 -0.001798 2 H -0.000036 -0.000001 0.000002 0.001623 -0.001670 0.000047 3 H -0.000002 -0.000016 -0.000053 0.000073 -0.000906 0.000093 4 H -0.000005 0.000020 0.000024 -0.002097 0.004611 -0.000558 5 C -0.000520 -0.000560 -0.001390 -0.067383 -0.025827 0.006739 6 H -0.000051 0.000023 0.000209 0.003957 0.001066 0.000160 7 C 0.000194 -0.002375 -0.004498 0.006094 0.002093 -0.000623 8 H 0.000759 -0.000298 0.000513 0.001537 0.000690 -0.000121 9 C -0.001094 0.001908 0.002466 0.003366 -0.000173 0.000199 10 H -0.000062 0.000872 0.000827 0.000474 0.000587 -0.000029 11 H -0.000658 -0.001310 -0.000945 0.000600 -0.001130 0.000103 12 C 0.000700 0.000409 -0.001321 0.000766 0.000111 -0.000005 13 H 0.000130 0.000534 -0.000212 0.000063 0.000001 0.000004 14 H 0.000534 0.000301 0.000130 0.000085 0.000028 -0.000005 15 H -0.000212 0.000130 0.001557 0.000276 0.000038 -0.000009 16 O 0.000063 0.000085 0.000276 0.148899 -0.014038 0.001178 17 O 0.000001 0.000028 0.000038 -0.014038 0.020297 -0.002382 18 H 0.000004 -0.000005 -0.000009 0.001178 -0.002382 0.002617 19 O 0.000297 0.000288 0.002655 -0.005185 -0.001588 0.000516 20 O 0.000021 0.000037 -0.000094 0.012852 0.004042 -0.001557 19 20 1 C -0.001256 0.009563 2 H 0.000258 -0.000499 3 H 0.000145 -0.002104 4 H -0.000718 0.003563 5 C 0.014556 -0.136976 6 H -0.001185 -0.044141 7 C 0.001556 0.019370 8 H -0.003611 0.007919 9 C -0.000588 0.001747 10 H -0.000315 0.001219 11 H -0.000503 -0.001230 12 C -0.000098 0.000313 13 H 0.000297 0.000021 14 H 0.000288 0.000037 15 H 0.002655 -0.000094 16 O -0.005185 0.012852 17 O -0.001588 0.004042 18 H 0.000516 -0.001557 19 O 0.065075 -0.033951 20 O -0.033951 0.604899 Mulliken charges and spin densities: 1 2 1 C -1.040357 -0.009146 2 H 0.284052 0.021079 3 H 0.249951 0.001484 4 H 0.294884 0.002163 5 C 0.698775 0.502272 6 H 0.425049 -0.105562 7 C 0.609510 0.016209 8 H 0.270685 -0.002894 9 C -0.390672 0.001935 10 H 0.241882 -0.000576 11 H 0.258200 -0.002477 12 C -1.035965 0.002391 13 H 0.261174 0.000120 14 H 0.251992 0.000253 15 H 0.279182 0.000388 16 O -0.496571 0.091998 17 O -0.315277 -0.005547 18 H 0.163919 0.004570 19 O -0.516037 0.036347 20 O -0.494375 0.444992 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.211471 0.015580 5 C 0.698775 0.502272 7 C 0.880195 0.013315 9 C 0.109410 -0.001118 12 C -0.243617 0.003153 16 O -0.496571 0.091998 17 O -0.151358 -0.000978 19 O -0.516037 0.036347 20 O -0.069326 0.339430 Electronic spatial extent (au): = 1379.2886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8376 Y= -2.0958 Z= 1.0833 Tot= 2.5035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7623 YY= -62.0790 ZZ= -51.1648 XY= -5.2071 XZ= 2.1794 YZ= -1.0700 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9064 YY= -7.4103 ZZ= 3.5039 XY= -5.2071 XZ= 2.1794 YZ= -1.0700 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.6905 YYY= -9.9088 ZZZ= -10.8636 XYY= -2.6046 XXY= 9.2899 XXZ= -11.6802 XZZ= -13.2305 YZZ= 3.0866 YYZ= -0.0771 XYZ= 5.6787 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1019.1510 YYYY= -442.9658 ZZZZ= -264.6899 XXXY= -14.3026 XXXZ= 39.1766 YYYX= 5.6041 YYYZ= -0.5115 ZZZX= 30.2440 ZZZY= 2.0954 XXYY= -247.4051 XXZZ= -192.0877 YYZZ= -117.7351 XXYZ= -8.4896 YYXZ= -1.5607 ZZXY= -1.3244 N-N= 5.085843338423D+02 E-N=-2.184027698424D+03 KE= 4.949776401842D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00318 3.57191 1.27455 1.19146 2 H(1) 0.01452 64.91277 23.16249 21.65257 3 H(1) 0.00054 2.41618 0.86215 0.80595 4 H(1) 0.00386 17.26848 6.16182 5.76015 5 C(13) 0.05009 56.31213 20.09357 18.78370 6 H(1) -0.01652 -73.84565 -26.34996 -24.63226 7 C(13) -0.01534 -17.24356 -6.15293 -5.75183 8 H(1) 0.00087 3.87393 1.38231 1.29220 9 C(13) 0.00077 0.86382 0.30823 0.28814 10 H(1) -0.00007 -0.29697 -0.10597 -0.09906 11 H(1) 0.00034 1.52994 0.54592 0.51033 12 C(13) 0.00040 0.44783 0.15980 0.14938 13 H(1) 0.00008 0.34428 0.12285 0.11484 14 H(1) 0.00014 0.62711 0.22377 0.20918 15 H(1) -0.00001 -0.02363 -0.00843 -0.00788 16 O(17) 0.01912 -11.59070 -4.13585 -3.86624 17 O(17) 0.02669 -16.17834 -5.77284 -5.39651 18 H(1) 0.00127 5.67698 2.02569 1.89364 19 O(17) 0.04299 -26.06237 -9.29970 -8.69347 20 O(17) 0.03987 -24.16862 -8.62396 -8.06178 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.013911 0.004263 0.009647 2 Atom -0.005241 0.004236 0.001006 3 Atom -0.007146 -0.005100 0.012246 4 Atom 0.006333 -0.004427 -0.001906 5 Atom -0.169328 0.462829 -0.293501 6 Atom -0.041761 0.134515 -0.092754 7 Atom 0.010884 0.007428 -0.018312 8 Atom 0.003794 -0.002828 -0.000966 9 Atom 0.004091 -0.000941 -0.003150 10 Atom 0.001513 -0.000260 -0.001253 11 Atom 0.001059 0.003224 -0.004282 12 Atom 0.005346 -0.001989 -0.003357 13 Atom 0.002211 -0.000822 -0.001389 14 Atom 0.001246 0.000095 -0.001341 15 Atom 0.003045 -0.000878 -0.002168 16 Atom -0.264398 0.534867 -0.270469 17 Atom 0.009687 -0.002292 -0.007395 18 Atom 0.004053 -0.004242 0.000189 19 Atom 0.122000 -0.143443 0.021443 20 Atom 0.697662 0.300028 -0.997690 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005861 -0.008643 -0.024935 2 Atom 0.000218 -0.002681 -0.005492 3 Atom 0.000474 -0.002495 -0.001401 4 Atom 0.005037 -0.008455 -0.002809 5 Atom -0.312290 0.041579 -0.107459 6 Atom 0.083532 -0.021860 -0.038202 7 Atom 0.018252 -0.016980 -0.012189 8 Atom -0.000984 0.008323 -0.003775 9 Atom -0.008301 -0.006860 0.004820 10 Atom -0.003302 -0.003127 0.002960 11 Atom -0.004844 0.000083 -0.000354 12 Atom -0.001094 -0.001565 -0.000093 13 Atom -0.001468 0.001136 -0.000376 14 Atom -0.001414 -0.000437 0.000307 15 Atom -0.001699 -0.001093 0.000152 16 Atom 0.080526 -0.013863 -0.136678 17 Atom -0.041579 0.008733 -0.005946 18 Atom 0.000083 0.006187 0.000273 19 Atom 0.111820 0.242799 0.045352 20 Atom 1.476071 0.072364 0.064979 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0188 -2.527 -0.902 -0.843 0.4464 0.6018 0.6623 1 C(13) Bbb -0.0154 -2.070 -0.739 -0.690 0.8698 -0.4656 -0.1632 Bcc 0.0343 4.597 1.640 1.533 -0.2102 -0.6489 0.7312 Baa -0.0066 -3.528 -1.259 -1.177 0.8625 0.2147 0.4583 2 H(1) Bbb -0.0020 -1.050 -0.375 -0.350 -0.4889 0.5878 0.6446 Bcc 0.0086 4.578 1.634 1.527 0.1310 0.7800 -0.6119 Baa -0.0075 -4.001 -1.428 -1.335 0.9851 -0.1273 0.1154 3 H(1) Bbb -0.0052 -2.764 -0.986 -0.922 0.1165 0.9885 0.0961 Bcc 0.0127 6.765 2.414 2.257 -0.1264 -0.0813 0.9887 Baa -0.0073 -3.878 -1.384 -1.294 0.5769 -0.2559 0.7757 4 H(1) Bbb -0.0062 -3.311 -1.181 -1.104 -0.1095 0.9169 0.3839 Bcc 0.0135 7.189 2.565 2.398 0.8094 0.3064 -0.5010 Baa -0.3087 -41.431 -14.784 -13.820 0.1427 0.1930 0.9708 5 C(13) Bbb -0.2971 -39.867 -14.225 -13.298 0.9154 0.3474 -0.2036 Bcc 0.6058 81.298 29.009 27.118 -0.3765 0.9177 -0.1271 Baa -0.1013 -54.028 -19.279 -18.022 0.2677 0.0610 0.9616 6 H(1) Bbb -0.0736 -39.295 -14.021 -13.107 0.8900 -0.3980 -0.2225 Bcc 0.1749 93.323 33.300 31.129 0.3691 0.9154 -0.1608 Baa -0.0266 -3.571 -1.274 -1.191 0.3490 0.1444 0.9259 7 C(13) Bbb -0.0089 -1.195 -0.426 -0.399 -0.6198 0.7766 0.1125 Bcc 0.0355 4.766 1.701 1.590 0.7029 0.6132 -0.3606 Baa -0.0084 -4.482 -1.599 -1.495 -0.4849 0.4302 0.7614 8 H(1) Bbb -0.0024 -1.267 -0.452 -0.423 0.4336 0.8744 -0.2179 Bcc 0.0108 5.749 2.051 1.918 0.7595 -0.2244 0.6106 Baa -0.0073 -0.985 -0.351 -0.329 0.6442 0.3086 0.6999 9 C(13) Bbb -0.0069 -0.931 -0.332 -0.311 0.2396 0.7876 -0.5677 Bcc 0.0143 1.916 0.684 0.639 0.7264 -0.5334 -0.4334 Baa -0.0038 -2.023 -0.722 -0.675 0.1323 -0.5611 0.8171 10 H(1) Bbb -0.0026 -1.411 -0.504 -0.471 0.7228 0.6187 0.3079 Bcc 0.0064 3.435 1.226 1.146 0.6783 -0.5498 -0.4874 Baa -0.0043 -2.299 -0.820 -0.767 0.0636 0.0876 0.9941 11 H(1) Bbb -0.0028 -1.497 -0.534 -0.499 0.7783 0.6191 -0.1044 Bcc 0.0071 3.796 1.354 1.266 -0.6246 0.7804 -0.0288 Baa -0.0037 -0.494 -0.176 -0.165 0.1888 0.1755 0.9662 12 C(13) Bbb -0.0021 -0.280 -0.100 -0.093 0.1020 0.9751 -0.1971 Bcc 0.0058 0.774 0.276 0.258 0.9767 -0.1358 -0.1662 Baa -0.0017 -0.920 -0.328 -0.307 -0.3182 -0.1258 0.9396 13 H(1) Bbb -0.0014 -0.746 -0.266 -0.249 0.3047 0.9250 0.2270 Bcc 0.0031 1.665 0.594 0.556 0.8977 -0.3586 0.2560 Baa -0.0014 -0.758 -0.270 -0.253 0.1107 -0.0969 0.9891 14 H(1) Bbb -0.0009 -0.457 -0.163 -0.152 0.5607 0.8278 0.0184 Bcc 0.0023 1.214 0.433 0.405 0.8206 -0.5525 -0.1460 Baa -0.0024 -1.292 -0.461 -0.431 0.2452 0.1758 0.9534 15 H(1) Bbb -0.0015 -0.774 -0.276 -0.258 0.2900 0.9251 -0.2452 Bcc 0.0039 2.065 0.737 0.689 0.9251 -0.3366 -0.1759 Baa -0.2930 21.205 7.566 7.073 0.0270 0.1603 0.9867 16 O(17) Bbb -0.2724 19.713 7.034 6.575 0.9948 -0.1011 -0.0108 Bcc 0.5655 -40.917 -14.600 -13.649 0.0980 0.9819 -0.1622 Baa -0.0384 2.776 0.990 0.926 0.6581 0.7518 -0.0412 17 O(17) Bbb -0.0093 0.676 0.241 0.226 -0.1143 0.1538 0.9815 Bcc 0.0477 -3.452 -1.232 -1.151 0.7442 -0.6412 0.1871 Baa -0.0045 -2.392 -0.854 -0.798 -0.4727 -0.5839 0.6600 18 H(1) Bbb -0.0041 -2.200 -0.785 -0.734 -0.3577 0.8117 0.4618 Bcc 0.0086 4.592 1.639 1.532 0.8053 0.0178 0.5925 Baa -0.2081 15.056 5.372 5.022 -0.5767 0.6614 0.4794 19 O(17) Bbb -0.1389 10.048 3.585 3.352 0.2881 0.7138 -0.6383 Bcc 0.3469 -25.104 -8.958 -8.374 0.7644 0.2300 0.6023 Baa -1.0010 72.433 25.846 24.161 0.0560 -0.1131 0.9920 20 O(17) Bbb -0.9904 71.664 25.572 23.905 -0.6563 0.7446 0.1219 Bcc 1.9914 -144.097 -51.417 -48.066 0.7524 0.6579 0.0325 --------------------------------------------------------------------------------- 1\1\GINC-NODE219\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-1.474915725,-0.4062723904,1.6288390038\H,-1.1979061646, -1.4351413433,1.8765095822\H,-1.150941308,0.2449049653,2.4384873163\H, -2.55697401,-0.3566495912,1.5448996125\C,-0.8121039441,0.0129372712,0. 3519119415\H,-0.875585765,1.3156592358,0.1571149898\C,0.7220239828,0.1 556830989,0.3269081104\H,1.0175285398,0.4303898049,1.3464277421\C,1.52 00793906,-1.035640926,-0.1611571768\H,1.2497794226,-1.2416089031,-1.19 64834615\H,1.2115066185,-1.9036330062,0.4256366016\C,3.0232992713,-0.8 212471626,-0.0307278424\H,3.3036047385,-0.6293784839,1.0062038191\H,3. 5681200696,-1.7021301812,-0.3679334606\H,3.3491827692,0.0285827515,-0. 6285904454\O,-1.1979493342,-0.65125968,-0.792649008\O,-2.6164317593,-0 .6829484318,-0.892634368\H,-2.7568207732,-0.0642420103,-1.6180770723\O ,0.9364584026,1.2601751067,-0.5355592883\O,-0.0059734223,2.1970778755, -0.1150055958\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8106832\S2=0 .759748\S2-1=0.\S2A=0.750047\RMSD=9.887e-09\RMSF=2.118e-05\Dipole=-0.3 350189,-0.7953088,0.4747441\Quadrupole=2.8576422,-5.5558925,2.6982502, -3.7838091,1.860224,-0.3130346\PG=C01 [X(C5H11O4)]\\@ ... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 4 days 7 hours 19 minutes 3.3 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 03:18:43 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-14-ts069.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.474915725,-0.4062723904,1.6288390038 H,0,-1.1979061646,-1.4351413433,1.8765095822 H,0,-1.150941308,0.2449049653,2.4384873163 H,0,-2.55697401,-0.3566495912,1.5448996125 C,0,-0.8121039441,0.0129372712,0.3519119415 H,0,-0.875585765,1.3156592358,0.1571149898 C,0,0.7220239828,0.1556830989,0.3269081104 H,0,1.0175285398,0.4303898049,1.3464277421 C,0,1.5200793906,-1.035640926,-0.1611571768 H,0,1.2497794226,-1.2416089031,-1.1964834615 H,0,1.2115066185,-1.9036330062,0.4256366016 C,0,3.0232992713,-0.8212471626,-0.0307278424 H,0,3.3036047385,-0.6293784839,1.0062038191 H,0,3.5681200696,-1.7021301812,-0.3679334606 H,0,3.3491827692,0.0285827515,-0.6285904454 O,0,-1.1979493342,-0.65125968,-0.792649008 O,0,-2.6164317593,-0.6829484318,-0.892634368 H,0,-2.7568207732,-0.0642420103,-1.6180770723 O,0,0.9364584026,1.2601751067,-0.5355592883 O,0,-0.0059734223,2.1970778755,-0.1150055958 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0884 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0864 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4985 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.3187 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.541 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.3784 calculate D2E/DX2 analytically ! ! R8 R(6,20) 1.2677 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0965 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5147 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.4177 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0897 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0922 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.524 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0912 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0893 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.089 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4224 calculate D2E/DX2 analytically ! ! R19 R(17,18) 0.9637 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3939 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5981 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.2194 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.1229 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0637 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.5645 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.2175 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.3912 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 118.6911 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 116.6758 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 87.3645 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 109.8691 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 108.0496 calculate D2E/DX2 analytically ! ! A13 A(5,6,20) 133.2757 calculate D2E/DX2 analytically ! ! A14 A(5,7,8) 106.0476 calculate D2E/DX2 analytically ! ! A15 A(5,7,9) 117.1876 calculate D2E/DX2 analytically ! ! A16 A(5,7,19) 103.4521 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 110.7728 calculate D2E/DX2 analytically ! ! A18 A(8,7,19) 109.2523 calculate D2E/DX2 analytically ! ! A19 A(9,7,19) 109.6966 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 108.9121 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 107.6424 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 112.4241 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.8675 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 110.6449 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 110.1499 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.0664 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 110.6763 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 110.9757 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 107.9328 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 107.9167 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.1475 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 110.3809 calculate D2E/DX2 analytically ! ! A33 A(16,17,18) 100.5963 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 103.7599 calculate D2E/DX2 analytically ! ! A35 A(6,20,19) 93.5101 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -166.3662 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -66.649 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 65.4369 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -46.9804 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 52.7368 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -175.1773 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 73.6706 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 173.3878 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -54.5263 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,20) 128.5673 calculate D2E/DX2 analytically ! ! D11 D(7,5,6,20) 8.5129 calculate D2E/DX2 analytically ! ! D12 D(16,5,6,20) -99.7373 calculate D2E/DX2 analytically ! ! D13 D(1,5,7,8) -29.2218 calculate D2E/DX2 analytically ! ! D14 D(1,5,7,9) 95.0163 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,19) -144.1562 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,8) 84.9525 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,9) -150.8094 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,19) -29.9819 calculate D2E/DX2 analytically ! ! D19 D(16,5,7,8) -164.9974 calculate D2E/DX2 analytically ! ! D20 D(16,5,7,9) -40.7593 calculate D2E/DX2 analytically ! ! D21 D(16,5,7,19) 80.0683 calculate D2E/DX2 analytically ! ! D22 D(1,5,16,17) 49.5187 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,17) -79.8905 calculate D2E/DX2 analytically ! ! D24 D(7,5,16,17) -173.6946 calculate D2E/DX2 analytically ! ! D25 D(5,6,20,19) 17.2647 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,10) 61.8394 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,11) -53.6799 calculate D2E/DX2 analytically ! ! D28 D(5,7,9,12) -175.1658 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -176.3428 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) 68.1378 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,12) -53.3481 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,10) -55.655 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,11) -171.1744 calculate D2E/DX2 analytically ! ! D34 D(19,7,9,12) 67.3397 calculate D2E/DX2 analytically ! ! D35 D(5,7,19,20) 44.731 calculate D2E/DX2 analytically ! ! D36 D(8,7,19,20) -67.8887 calculate D2E/DX2 analytically ! ! D37 D(9,7,19,20) 170.507 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 58.845 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 178.7155 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -61.2039 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -179.1381 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -59.2677 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 60.813 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -61.1988 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 58.6716 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 178.7523 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,18) 108.5037 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,6) -35.3653 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474916 -0.406272 1.628839 2 1 0 -1.197906 -1.435141 1.876510 3 1 0 -1.150941 0.244905 2.438487 4 1 0 -2.556974 -0.356650 1.544900 5 6 0 -0.812104 0.012937 0.351912 6 1 0 -0.875586 1.315659 0.157115 7 6 0 0.722024 0.155683 0.326908 8 1 0 1.017529 0.430390 1.346428 9 6 0 1.520079 -1.035641 -0.161157 10 1 0 1.249779 -1.241609 -1.196483 11 1 0 1.211507 -1.903633 0.425637 12 6 0 3.023299 -0.821247 -0.030728 13 1 0 3.303605 -0.629378 1.006204 14 1 0 3.568120 -1.702130 -0.367933 15 1 0 3.349183 0.028583 -0.628590 16 8 0 -1.197949 -0.651260 -0.792649 17 8 0 -2.616432 -0.682948 -0.892634 18 1 0 -2.756821 -0.064242 -1.618077 19 8 0 0.936458 1.260175 -0.535559 20 8 0 -0.005973 2.197078 -0.115006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093913 0.000000 3 H 1.088357 1.772168 0.000000 4 H 1.086443 1.766402 1.771241 0.000000 5 C 1.498532 2.137796 2.126597 2.145783 0.000000 6 H 2.343121 3.259925 2.535152 2.747659 1.318734 7 C 2.614835 2.935663 2.823956 3.535225 1.540958 8 H 2.644246 2.944375 2.435007 3.665500 2.123884 9 C 3.545446 3.420399 3.941104 4.471468 2.608033 10 H 4.013004 3.933434 4.602847 4.773856 2.867539 11 H 3.302522 2.851278 3.774777 4.224613 2.788131 12 C 4.812515 4.672579 4.965681 5.817036 3.943678 13 H 4.824076 4.655135 4.760125 5.891601 4.216601 14 H 5.576608 5.274828 5.825503 6.556373 4.758781 15 H 5.343876 5.393888 5.450218 6.305169 4.275270 16 O 2.449558 2.781884 3.353440 2.719904 1.378424 17 O 2.781625 3.200963 3.755655 2.459996 2.299729 18 H 3.507525 4.064691 4.373801 3.182744 2.769248 19 O 3.643678 4.199800 3.772660 4.375672 2.323936 20 O 3.460667 4.310435 3.412075 3.972960 2.374516 6 7 8 9 10 6 H 0.000000 7 C 1.981598 0.000000 8 H 2.404589 1.096452 0.000000 9 C 3.371813 1.514712 2.162086 0.000000 10 H 3.590129 2.133465 3.052199 1.089672 0.000000 11 H 3.846024 2.118991 2.516574 1.092224 1.752431 12 C 4.450052 2.525503 2.736105 1.524023 2.163576 13 H 4.687191 2.782503 2.542638 2.169964 3.073248 14 H 5.397152 3.469083 3.740614 2.163662 2.504651 15 H 4.485819 2.798409 3.082005 2.167184 2.518607 16 O 2.207881 2.364500 3.264040 2.816773 2.550092 17 O 2.850781 3.651832 4.411189 4.215469 3.918165 18 H 2.931634 3.991703 4.824797 4.621483 4.197235 19 O 1.940716 1.417651 2.058395 2.398241 2.606514 20 O 1.267744 2.211913 2.510882 3.575114 3.817208 11 12 13 14 15 11 H 0.000000 12 C 2.159264 0.000000 13 H 2.517470 1.091152 0.000000 14 H 2.494791 1.089262 1.763241 0.000000 15 H 3.068308 1.088968 1.762822 1.763872 0.000000 16 O 2.976262 4.292827 4.847715 4.898993 4.600599 17 O 4.228596 5.706888 6.217338 6.289891 6.013697 18 H 4.827810 6.041732 6.628347 6.652098 6.186354 19 O 3.318016 2.990331 3.398651 3.965980 2.710482 20 O 4.311656 4.277135 4.494360 5.295464 4.027805 16 17 18 19 20 16 O 0.000000 17 O 1.422355 0.000000 18 H 1.859032 0.963729 0.000000 19 O 2.876695 4.065250 4.070164 0.000000 20 O 3.161176 3.964057 3.865223 1.393854 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461953 -0.500864 1.624541 2 1 0 -1.180371 -1.542327 1.805404 3 1 0 -1.134250 0.099362 2.471218 4 1 0 -2.544697 -0.449569 1.551104 5 6 0 -0.809101 -0.000360 0.371992 6 1 0 -0.877565 1.311794 0.259631 7 6 0 0.724413 0.148616 0.345737 8 1 0 1.026142 0.359874 1.378470 9 6 0 1.522429 -1.007219 -0.221333 10 1 0 1.245603 -1.148803 -1.265702 11 1 0 1.220323 -1.911252 0.311969 12 6 0 3.025903 -0.796572 -0.087768 13 1 0 3.312785 -0.669128 0.957253 14 1 0 3.570859 -1.652843 -0.483136 15 1 0 3.345294 0.090083 -0.633371 16 8 0 -1.200937 -0.592801 -0.809334 17 8 0 -2.619978 -0.622737 -0.901634 18 1 0 -2.767077 0.039738 -1.585931 19 8 0 0.929828 1.305647 -0.447244 20 8 0 -0.012312 2.211325 0.037472 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1597904 1.0914301 0.9464281 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.5956281584 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.5843338423 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.20D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-14-ts069.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 = 0.7597 S= 0.5049 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) = -497.810683152 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, 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 0.84803211D+02 **** Warning!!: The largest beta MO coefficient is 0.86585120D+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= 7.89D+01 2.41D+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= 1.52D+01 3.93D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.02D+00 1.76D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.09D-02 1.41D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.90D-04 1.21D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 4.14D-06 2.05D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 6.60D-08 2.37D-05. 46 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 8.03D-10 1.72D-06. 9 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 7.78D-12 1.94D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 8.89D-14 2.21D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.94D-15 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 6.74D-15 Solved reduced A of dimension 480 with 63 vectors. Isotropic polarizability for W= 0.000000 90.78 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 -- -19.35307 -19.33513 -19.31661 -19.30578 -10.37524 Alpha occ. eigenvalues -- -10.35806 -10.29820 -10.29628 -10.27943 -1.27503 Alpha occ. eigenvalues -- -1.24598 -1.05838 -0.98420 -0.89467 -0.86901 Alpha occ. eigenvalues -- -0.79729 -0.73108 -0.69121 -0.63902 -0.63543 Alpha occ. eigenvalues -- -0.60638 -0.58693 -0.55400 -0.54023 -0.52380 Alpha occ. eigenvalues -- -0.52084 -0.50308 -0.49528 -0.47767 -0.46079 Alpha occ. eigenvalues -- -0.45228 -0.43473 -0.42049 -0.41562 -0.40160 Alpha occ. eigenvalues -- -0.33968 -0.31318 Alpha virt. eigenvalues -- 0.02810 0.03211 0.03698 0.04259 0.05153 Alpha virt. eigenvalues -- 0.05422 0.05796 0.06387 0.07125 0.07878 Alpha virt. eigenvalues -- 0.08107 0.08511 0.09840 0.10181 0.11467 Alpha virt. eigenvalues -- 0.11665 0.11719 0.11854 0.12221 0.13629 Alpha virt. eigenvalues -- 0.13833 0.14111 0.14637 0.14871 0.15463 Alpha virt. eigenvalues -- 0.15567 0.15856 0.16714 0.17325 0.17506 Alpha virt. eigenvalues -- 0.17675 0.19126 0.19750 0.20138 0.20399 Alpha virt. eigenvalues -- 0.21189 0.21652 0.22189 0.22695 0.23440 Alpha virt. eigenvalues -- 0.23796 0.24018 0.24326 0.24976 0.25258 Alpha virt. eigenvalues -- 0.25984 0.26719 0.26900 0.27476 0.28489 Alpha virt. eigenvalues -- 0.28698 0.29216 0.30060 0.30112 0.30246 Alpha virt. eigenvalues -- 0.30892 0.31602 0.32580 0.32918 0.33609 Alpha virt. eigenvalues -- 0.34278 0.34327 0.34744 0.35015 0.35605 Alpha virt. eigenvalues -- 0.36383 0.36943 0.37464 0.37726 0.38440 Alpha virt. eigenvalues -- 0.38488 0.38820 0.39214 0.39993 0.40403 Alpha virt. eigenvalues -- 0.40488 0.41034 0.41666 0.41932 0.42145 Alpha virt. eigenvalues -- 0.42757 0.43415 0.43811 0.43967 0.44460 Alpha virt. eigenvalues -- 0.44993 0.45694 0.45998 0.46498 0.46569 Alpha virt. eigenvalues -- 0.47296 0.47718 0.48468 0.49219 0.49923 Alpha virt. eigenvalues -- 0.50770 0.51309 0.51565 0.51718 0.52446 Alpha virt. eigenvalues -- 0.52785 0.53920 0.54186 0.55027 0.55411 Alpha virt. eigenvalues -- 0.55806 0.56339 0.56721 0.57269 0.58249 Alpha virt. eigenvalues -- 0.59282 0.59816 0.60984 0.61195 0.62202 Alpha virt. eigenvalues -- 0.62437 0.62882 0.63711 0.64293 0.66438 Alpha virt. eigenvalues -- 0.66833 0.67576 0.68124 0.68795 0.69293 Alpha virt. eigenvalues -- 0.69891 0.70144 0.72278 0.72902 0.73139 Alpha virt. eigenvalues -- 0.74292 0.74354 0.75286 0.75875 0.76805 Alpha virt. eigenvalues -- 0.77671 0.78162 0.78498 0.78827 0.79422 Alpha virt. eigenvalues -- 0.80111 0.80764 0.81637 0.82220 0.82615 Alpha virt. eigenvalues -- 0.83718 0.84665 0.85119 0.86046 0.86492 Alpha virt. eigenvalues -- 0.87002 0.87551 0.87782 0.88297 0.89164 Alpha virt. eigenvalues -- 0.89849 0.90769 0.91316 0.91870 0.92102 Alpha virt. eigenvalues -- 0.92506 0.93115 0.93312 0.94553 0.94818 Alpha virt. eigenvalues -- 0.95866 0.96989 0.97402 0.97666 0.97993 Alpha virt. eigenvalues -- 0.99224 0.99739 0.99987 1.00289 1.01306 Alpha virt. eigenvalues -- 1.01896 1.02208 1.02600 1.03838 1.04188 Alpha virt. eigenvalues -- 1.04327 1.05605 1.06255 1.07176 1.07591 Alpha virt. eigenvalues -- 1.08162 1.08762 1.10005 1.10193 1.10907 Alpha virt. eigenvalues -- 1.11850 1.12228 1.12776 1.13676 1.14020 Alpha virt. eigenvalues -- 1.15623 1.16354 1.17169 1.17911 1.18801 Alpha virt. eigenvalues -- 1.19489 1.20230 1.20649 1.21242 1.22221 Alpha virt. eigenvalues -- 1.22639 1.22953 1.23851 1.24476 1.25164 Alpha virt. eigenvalues -- 1.26442 1.26694 1.27549 1.29343 1.30127 Alpha virt. eigenvalues -- 1.30332 1.31120 1.32353 1.32829 1.34368 Alpha virt. eigenvalues -- 1.34903 1.35795 1.36197 1.37320 1.38121 Alpha virt. eigenvalues -- 1.39085 1.40200 1.40874 1.41245 1.42156 Alpha virt. eigenvalues -- 1.43136 1.44324 1.45338 1.46160 1.46330 Alpha virt. eigenvalues -- 1.47215 1.48098 1.48708 1.48878 1.50087 Alpha virt. eigenvalues -- 1.50504 1.51470 1.52171 1.52863 1.53986 Alpha virt. eigenvalues -- 1.54410 1.55156 1.55718 1.56353 1.56939 Alpha virt. eigenvalues -- 1.57604 1.58161 1.58437 1.60232 1.60967 Alpha virt. eigenvalues -- 1.61062 1.62273 1.62971 1.63440 1.64122 Alpha virt. eigenvalues -- 1.64373 1.64925 1.65526 1.67325 1.67968 Alpha virt. eigenvalues -- 1.68732 1.69352 1.70142 1.70841 1.72168 Alpha virt. eigenvalues -- 1.72199 1.72624 1.73334 1.75067 1.75905 Alpha virt. eigenvalues -- 1.76625 1.77316 1.78426 1.79011 1.79923 Alpha virt. eigenvalues -- 1.81315 1.81697 1.82628 1.83517 1.84351 Alpha virt. eigenvalues -- 1.85825 1.87465 1.88101 1.88897 1.89179 Alpha virt. eigenvalues -- 1.90940 1.91372 1.92593 1.93900 1.94530 Alpha virt. eigenvalues -- 1.95008 1.96498 1.96705 1.97688 2.00778 Alpha virt. eigenvalues -- 2.01425 2.02245 2.03686 2.04383 2.06389 Alpha virt. eigenvalues -- 2.06797 2.08682 2.09569 2.10500 2.11781 Alpha virt. eigenvalues -- 2.12401 2.13172 2.13464 2.15120 2.16462 Alpha virt. eigenvalues -- 2.16683 2.17033 2.18209 2.19667 2.20311 Alpha virt. eigenvalues -- 2.20916 2.23305 2.24777 2.25216 2.25667 Alpha virt. eigenvalues -- 2.27123 2.28471 2.29079 2.31067 2.32484 Alpha virt. eigenvalues -- 2.34116 2.34742 2.35720 2.36855 2.39209 Alpha virt. eigenvalues -- 2.40208 2.41364 2.43074 2.44461 2.44970 Alpha virt. eigenvalues -- 2.46915 2.47085 2.48907 2.49453 2.50245 Alpha virt. eigenvalues -- 2.54478 2.55501 2.56614 2.57415 2.58879 Alpha virt. eigenvalues -- 2.60316 2.62173 2.64199 2.65412 2.66744 Alpha virt. eigenvalues -- 2.68745 2.69284 2.71678 2.72849 2.75150 Alpha virt. eigenvalues -- 2.77386 2.79021 2.81404 2.83838 2.85615 Alpha virt. eigenvalues -- 2.86253 2.87296 2.88036 2.90455 2.92014 Alpha virt. eigenvalues -- 2.95029 2.96317 2.98063 2.99388 3.01161 Alpha virt. eigenvalues -- 3.02583 3.07327 3.08233 3.08528 3.12095 Alpha virt. eigenvalues -- 3.14253 3.16260 3.18827 3.19855 3.21419 Alpha virt. eigenvalues -- 3.23500 3.24634 3.25138 3.26100 3.27171 Alpha virt. eigenvalues -- 3.29285 3.31262 3.32709 3.34127 3.35456 Alpha virt. eigenvalues -- 3.36069 3.38764 3.40438 3.41766 3.43281 Alpha virt. eigenvalues -- 3.44003 3.44409 3.45544 3.45585 3.48385 Alpha virt. eigenvalues -- 3.50220 3.50922 3.51970 3.52946 3.53812 Alpha virt. eigenvalues -- 3.55302 3.56585 3.56923 3.59350 3.60856 Alpha virt. eigenvalues -- 3.61611 3.63592 3.65390 3.65971 3.67811 Alpha virt. eigenvalues -- 3.69168 3.69982 3.71522 3.72726 3.74168 Alpha virt. eigenvalues -- 3.74525 3.76047 3.76474 3.78508 3.78806 Alpha virt. eigenvalues -- 3.80075 3.80894 3.81767 3.83926 3.86039 Alpha virt. eigenvalues -- 3.86851 3.88839 3.89957 3.91985 3.93179 Alpha virt. eigenvalues -- 3.94123 3.95759 3.97649 3.98532 3.99545 Alpha virt. eigenvalues -- 4.02663 4.03281 4.03690 4.05877 4.06249 Alpha virt. eigenvalues -- 4.07158 4.07864 4.09588 4.10977 4.12098 Alpha virt. eigenvalues -- 4.13814 4.15156 4.15622 4.17176 4.17892 Alpha virt. eigenvalues -- 4.20284 4.20944 4.23136 4.25585 4.26507 Alpha virt. eigenvalues -- 4.26727 4.29391 4.31986 4.32647 4.34392 Alpha virt. eigenvalues -- 4.35642 4.37247 4.37654 4.40640 4.41936 Alpha virt. eigenvalues -- 4.44111 4.45093 4.46126 4.47601 4.49379 Alpha virt. eigenvalues -- 4.50810 4.52265 4.54019 4.54908 4.55891 Alpha virt. eigenvalues -- 4.56723 4.58639 4.59382 4.61080 4.62558 Alpha virt. eigenvalues -- 4.63238 4.63809 4.65373 4.68111 4.68737 Alpha virt. eigenvalues -- 4.70895 4.73067 4.73677 4.76983 4.78274 Alpha virt. eigenvalues -- 4.79707 4.81307 4.84046 4.84670 4.85031 Alpha virt. eigenvalues -- 4.89396 4.91554 4.92844 4.94963 4.96470 Alpha virt. eigenvalues -- 4.98934 4.99283 5.01172 5.01335 5.03260 Alpha virt. eigenvalues -- 5.05259 5.05919 5.06838 5.10244 5.11833 Alpha virt. eigenvalues -- 5.12678 5.14622 5.15762 5.16511 5.18940 Alpha virt. eigenvalues -- 5.19431 5.20736 5.22260 5.24285 5.25095 Alpha virt. eigenvalues -- 5.27314 5.29057 5.31285 5.34701 5.37087 Alpha virt. eigenvalues -- 5.38387 5.40725 5.41655 5.42917 5.45445 Alpha virt. eigenvalues -- 5.47862 5.51192 5.53119 5.54197 5.58212 Alpha virt. eigenvalues -- 5.64699 5.65576 5.69095 5.69613 5.73166 Alpha virt. eigenvalues -- 5.74991 5.79606 5.84364 5.86952 5.89687 Alpha virt. eigenvalues -- 5.91611 5.93517 5.95079 5.97776 5.99203 Alpha virt. eigenvalues -- 6.01797 6.04632 6.05856 6.08134 6.15333 Alpha virt. eigenvalues -- 6.17535 6.22633 6.23337 6.26160 6.31896 Alpha virt. eigenvalues -- 6.32748 6.40532 6.44849 6.46352 6.48221 Alpha virt. eigenvalues -- 6.50051 6.55173 6.55452 6.57090 6.59396 Alpha virt. eigenvalues -- 6.60287 6.63981 6.65790 6.66752 6.68344 Alpha virt. eigenvalues -- 6.73242 6.75367 6.77668 6.78996 6.79994 Alpha virt. eigenvalues -- 6.87154 6.90540 6.92673 6.93644 6.97301 Alpha virt. eigenvalues -- 7.00322 7.00975 7.01603 7.04928 7.06317 Alpha virt. eigenvalues -- 7.10849 7.12779 7.15751 7.19959 7.20941 Alpha virt. eigenvalues -- 7.26564 7.31577 7.35562 7.39306 7.43503 Alpha virt. eigenvalues -- 7.47093 7.55362 7.63758 7.68585 7.71983 Alpha virt. eigenvalues -- 7.81692 7.92999 8.01638 8.23257 8.37576 Alpha virt. eigenvalues -- 8.42362 14.16049 15.16294 15.43338 15.73549 Alpha virt. eigenvalues -- 16.99754 17.37544 18.17381 18.64754 19.16112 Beta occ. eigenvalues -- -19.35020 -19.33498 -19.31513 -19.29421 -10.36891 Beta occ. eigenvalues -- -10.35817 -10.29817 -10.29621 -10.27940 -1.27006 Beta occ. eigenvalues -- -1.23320 -1.05299 -0.96598 -0.88638 -0.86392 Beta occ. eigenvalues -- -0.79298 -0.72444 -0.68706 -0.63079 -0.61909 Beta occ. eigenvalues -- -0.59923 -0.57798 -0.54821 -0.53386 -0.51818 Beta occ. eigenvalues -- -0.51530 -0.49796 -0.48913 -0.47043 -0.45383 Beta occ. eigenvalues -- -0.43640 -0.42532 -0.41319 -0.41066 -0.38628 Beta occ. eigenvalues -- -0.32121 Beta virt. eigenvalues -- -0.05423 0.02945 0.03271 0.03756 0.04380 Beta virt. eigenvalues -- 0.05208 0.05465 0.05872 0.06480 0.07210 Beta virt. eigenvalues -- 0.07931 0.08220 0.08749 0.09965 0.10342 Beta virt. eigenvalues -- 0.11544 0.11716 0.11832 0.11895 0.12364 Beta virt. eigenvalues -- 0.13697 0.14175 0.14267 0.14718 0.14987 Beta virt. eigenvalues -- 0.15523 0.15681 0.15895 0.16792 0.17393 Beta virt. eigenvalues -- 0.17588 0.17886 0.19233 0.19811 0.20261 Beta virt. eigenvalues -- 0.20586 0.21588 0.21939 0.22327 0.23037 Beta virt. eigenvalues -- 0.23625 0.24048 0.24140 0.24412 0.25034 Beta virt. eigenvalues -- 0.25330 0.26171 0.26846 0.27125 0.27557 Beta virt. eigenvalues -- 0.28634 0.29221 0.29633 0.30221 0.30288 Beta virt. eigenvalues -- 0.30443 0.31087 0.31709 0.32684 0.33032 Beta virt. eigenvalues -- 0.33756 0.34368 0.34423 0.34920 0.35261 Beta virt. eigenvalues -- 0.35798 0.36461 0.37130 0.37624 0.37828 Beta virt. eigenvalues -- 0.38514 0.38616 0.38963 0.39324 0.40147 Beta virt. eigenvalues -- 0.40474 0.40671 0.41157 0.41754 0.42105 Beta virt. eigenvalues -- 0.42242 0.42880 0.43542 0.43890 0.44112 Beta virt. eigenvalues -- 0.44662 0.45110 0.45804 0.46072 0.46579 Beta virt. eigenvalues -- 0.46694 0.47379 0.47798 0.48571 0.49316 Beta virt. eigenvalues -- 0.50312 0.50846 0.51421 0.51632 0.51789 Beta virt. eigenvalues -- 0.52537 0.52874 0.54013 0.54297 0.55117 Beta virt. eigenvalues -- 0.55503 0.55989 0.56411 0.56954 0.57424 Beta virt. eigenvalues -- 0.58491 0.59359 0.59905 0.61078 0.61324 Beta virt. eigenvalues -- 0.62266 0.62550 0.63032 0.63771 0.64407 Beta virt. eigenvalues -- 0.66562 0.66952 0.67660 0.68215 0.68988 Beta virt. eigenvalues -- 0.69457 0.69987 0.70274 0.72334 0.72999 Beta virt. eigenvalues -- 0.73264 0.74345 0.74435 0.75344 0.75980 Beta virt. eigenvalues -- 0.76935 0.77729 0.78250 0.78605 0.78900 Beta virt. eigenvalues -- 0.79494 0.80175 0.80815 0.81728 0.82353 Beta virt. eigenvalues -- 0.82738 0.83822 0.84723 0.85230 0.86127 Beta virt. eigenvalues -- 0.86535 0.87054 0.87703 0.87828 0.88444 Beta virt. eigenvalues -- 0.89284 0.89940 0.90845 0.91426 0.91960 Beta virt. eigenvalues -- 0.92212 0.92631 0.93231 0.93430 0.94583 Beta virt. eigenvalues -- 0.94903 0.95941 0.97107 0.97458 0.97844 Beta virt. eigenvalues -- 0.98033 0.99338 0.99798 1.00135 1.00503 Beta virt. eigenvalues -- 1.01370 1.01978 1.02319 1.02788 1.03912 Beta virt. eigenvalues -- 1.04264 1.04412 1.05693 1.06424 1.07376 Beta virt. eigenvalues -- 1.07697 1.08255 1.08824 1.10076 1.10319 Beta virt. eigenvalues -- 1.11008 1.11913 1.12375 1.12865 1.13761 Beta virt. eigenvalues -- 1.14107 1.15683 1.16396 1.17220 1.17965 Beta virt. eigenvalues -- 1.18871 1.19570 1.20301 1.20715 1.21391 Beta virt. eigenvalues -- 1.22274 1.22673 1.23085 1.23970 1.24582 Beta virt. eigenvalues -- 1.25206 1.26583 1.26755 1.27619 1.29360 Beta virt. eigenvalues -- 1.30234 1.30429 1.31234 1.32478 1.32893 Beta virt. eigenvalues -- 1.34429 1.34991 1.35938 1.36262 1.37399 Beta virt. eigenvalues -- 1.38189 1.39174 1.40272 1.40982 1.41338 Beta virt. eigenvalues -- 1.42288 1.43337 1.44423 1.45573 1.46197 Beta virt. eigenvalues -- 1.46453 1.47321 1.48200 1.48827 1.49070 Beta virt. eigenvalues -- 1.50168 1.50594 1.51538 1.52316 1.52970 Beta virt. eigenvalues -- 1.54112 1.54506 1.55253 1.55790 1.56469 Beta virt. eigenvalues -- 1.57105 1.57710 1.58240 1.58496 1.60335 Beta virt. eigenvalues -- 1.61022 1.61144 1.62492 1.63084 1.63508 Beta virt. eigenvalues -- 1.64305 1.64497 1.65117 1.65639 1.67506 Beta virt. eigenvalues -- 1.68086 1.68873 1.69524 1.70307 1.70936 Beta virt. eigenvalues -- 1.72266 1.72416 1.72759 1.73501 1.75156 Beta virt. eigenvalues -- 1.76098 1.76712 1.77399 1.78586 1.79188 Beta virt. eigenvalues -- 1.80074 1.81486 1.81804 1.82927 1.83745 Beta virt. eigenvalues -- 1.84506 1.85958 1.87596 1.88221 1.89116 Beta virt. eigenvalues -- 1.89300 1.91038 1.91714 1.92717 1.94018 Beta virt. eigenvalues -- 1.94683 1.95274 1.96710 1.96853 1.97877 Beta virt. eigenvalues -- 2.01199 2.01588 2.02497 2.03886 2.04681 Beta virt. eigenvalues -- 2.06483 2.06988 2.08763 2.09722 2.10705 Beta virt. eigenvalues -- 2.11899 2.12621 2.13332 2.13599 2.15291 Beta virt. eigenvalues -- 2.16535 2.16795 2.17192 2.18355 2.19792 Beta virt. eigenvalues -- 2.20490 2.21025 2.23557 2.25049 2.25394 Beta virt. eigenvalues -- 2.25971 2.27439 2.28767 2.29315 2.31282 Beta virt. eigenvalues -- 2.32812 2.34335 2.35022 2.35930 2.37167 Beta virt. eigenvalues -- 2.39490 2.40522 2.41688 2.43485 2.44609 Beta virt. eigenvalues -- 2.45097 2.47206 2.47293 2.49228 2.49640 Beta virt. eigenvalues -- 2.50461 2.54794 2.55799 2.56841 2.57674 Beta virt. eigenvalues -- 2.59309 2.60625 2.62470 2.64491 2.65764 Beta virt. eigenvalues -- 2.66978 2.68913 2.69490 2.71896 2.73026 Beta virt. eigenvalues -- 2.75467 2.77692 2.79276 2.81706 2.84030 Beta virt. eigenvalues -- 2.85918 2.86499 2.87644 2.88272 2.90755 Beta virt. eigenvalues -- 2.92484 2.95498 2.96723 2.98450 2.99731 Beta virt. eigenvalues -- 3.01486 3.03132 3.07529 3.08445 3.08907 Beta virt. eigenvalues -- 3.12279 3.14487 3.16596 3.19008 3.20247 Beta virt. eigenvalues -- 3.21558 3.23776 3.24864 3.25479 3.26481 Beta virt. eigenvalues -- 3.27506 3.29534 3.31587 3.32845 3.34521 Beta virt. eigenvalues -- 3.35711 3.36306 3.38925 3.40743 3.41956 Beta virt. eigenvalues -- 3.43533 3.44419 3.44603 3.45656 3.45960 Beta virt. eigenvalues -- 3.48582 3.50388 3.51478 3.52244 3.53169 Beta virt. eigenvalues -- 3.53928 3.55511 3.56699 3.57313 3.59695 Beta virt. eigenvalues -- 3.61212 3.61775 3.63795 3.65600 3.66242 Beta virt. eigenvalues -- 3.68045 3.69360 3.70185 3.71697 3.72888 Beta virt. eigenvalues -- 3.74420 3.74779 3.76314 3.76681 3.78684 Beta virt. eigenvalues -- 3.78941 3.80358 3.81079 3.82117 3.84199 Beta virt. eigenvalues -- 3.86337 3.87381 3.89070 3.90361 3.92199 Beta virt. eigenvalues -- 3.93668 3.94357 3.96193 3.97832 3.98951 Beta virt. eigenvalues -- 3.99827 4.02877 4.03494 4.03881 4.05985 Beta virt. eigenvalues -- 4.06642 4.07361 4.08223 4.09844 4.11161 Beta virt. eigenvalues -- 4.12706 4.13973 4.15387 4.16003 4.17535 Beta virt. eigenvalues -- 4.18266 4.20579 4.21228 4.23384 4.25847 Beta virt. eigenvalues -- 4.26760 4.27081 4.29843 4.32246 4.33082 Beta virt. eigenvalues -- 4.34587 4.35825 4.37772 4.38160 4.40763 Beta virt. eigenvalues -- 4.42471 4.44289 4.45389 4.46267 4.47786 Beta virt. eigenvalues -- 4.49599 4.51090 4.52833 4.54269 4.55062 Beta virt. eigenvalues -- 4.56073 4.57026 4.58811 4.59616 4.61351 Beta virt. eigenvalues -- 4.62647 4.63436 4.63953 4.65515 4.68402 Beta virt. eigenvalues -- 4.69041 4.71063 4.73196 4.73804 4.77262 Beta virt. eigenvalues -- 4.78531 4.79943 4.81537 4.84174 4.84948 Beta virt. eigenvalues -- 4.85205 4.89619 4.91667 4.93143 4.95093 Beta virt. eigenvalues -- 4.96548 4.99050 4.99532 5.01370 5.01496 Beta virt. eigenvalues -- 5.03542 5.05391 5.06076 5.07041 5.10413 Beta virt. eigenvalues -- 5.12048 5.12803 5.14870 5.15881 5.16668 Beta virt. eigenvalues -- 5.19041 5.19619 5.20926 5.22355 5.24470 Beta virt. eigenvalues -- 5.25374 5.27490 5.29256 5.31493 5.34819 Beta virt. eigenvalues -- 5.37237 5.38463 5.40943 5.41796 5.43126 Beta virt. eigenvalues -- 5.45634 5.48050 5.51384 5.53284 5.54375 Beta virt. eigenvalues -- 5.58281 5.65259 5.65720 5.69376 5.69740 Beta virt. eigenvalues -- 5.73406 5.75171 5.79934 5.84649 5.87077 Beta virt. eigenvalues -- 5.90295 5.91754 5.94004 5.95266 5.97921 Beta virt. eigenvalues -- 5.99250 6.02099 6.04879 6.06427 6.08507 Beta virt. eigenvalues -- 6.15459 6.18370 6.23364 6.23764 6.26643 Beta virt. eigenvalues -- 6.32206 6.32985 6.40780 6.44957 6.47034 Beta virt. eigenvalues -- 6.48270 6.50449 6.55503 6.55655 6.57637 Beta virt. eigenvalues -- 6.60412 6.61449 6.64336 6.65993 6.67937 Beta virt. eigenvalues -- 6.69059 6.74263 6.76125 6.78586 6.79496 Beta virt. eigenvalues -- 6.80481 6.87769 6.90811 6.93603 6.94316 Beta virt. eigenvalues -- 6.97678 7.01134 7.01961 7.02918 7.05326 Beta virt. eigenvalues -- 7.07689 7.12206 7.13810 7.16768 7.21272 Beta virt. eigenvalues -- 7.21764 7.27532 7.32767 7.36436 7.39945 Beta virt. eigenvalues -- 7.44626 7.47767 7.56840 7.64245 7.70489 Beta virt. eigenvalues -- 7.72452 7.82048 7.93975 8.03452 8.23373 Beta virt. eigenvalues -- 8.37852 8.42826 14.17478 15.16523 15.43563 Beta virt. eigenvalues -- 15.73831 17.00213 17.37568 18.17501 18.64849 Beta virt. eigenvalues -- 19.16481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.373438 0.405333 0.395736 0.405676 -0.435452 -0.065145 2 H 0.405333 0.387757 -0.006419 -0.006043 -0.009068 0.008623 3 H 0.395736 -0.006419 0.364978 -0.002898 0.044148 -0.015472 4 H 0.405676 -0.006043 -0.002898 0.372670 -0.044544 -0.013166 5 C -0.435452 -0.009068 0.044148 -0.044544 6.671518 0.250458 6 H -0.065145 0.008623 -0.015472 -0.013166 0.250458 0.485424 7 C -0.096175 -0.053601 -0.012278 0.001075 -0.605831 -0.114884 8 H -0.032206 -0.016320 -0.005471 0.001482 -0.105354 -0.006700 9 C -0.040807 0.003852 -0.007261 0.001656 0.091560 0.014436 10 H -0.011651 0.000113 -0.002038 0.000834 -0.067247 -0.001726 11 H -0.007634 0.000436 0.002101 -0.001012 0.050613 0.001501 12 C 0.018066 0.002909 0.000205 -0.001569 -0.073939 0.002705 13 H 0.000458 0.000269 -0.000495 0.000091 0.002439 -0.000334 14 H 0.001642 0.000455 -0.000008 -0.000101 -0.003405 0.000294 15 H 0.001090 0.000101 0.000149 -0.000107 -0.000277 0.000468 16 O 0.094154 0.000757 -0.005235 0.001134 -0.276779 0.009282 17 O 0.012361 -0.009365 0.002460 -0.011184 -0.142729 -0.020147 18 H -0.007506 0.001346 -0.001102 -0.003659 -0.008770 0.026302 19 O 0.017837 0.003462 0.004190 -0.000058 0.091378 -0.012788 20 O 0.011143 0.001353 -0.005239 0.004839 -0.127494 0.025819 7 8 9 10 11 12 1 C -0.096175 -0.032206 -0.040807 -0.011651 -0.007634 0.018066 2 H -0.053601 -0.016320 0.003852 0.000113 0.000436 0.002909 3 H -0.012278 -0.005471 -0.007261 -0.002038 0.002101 0.000205 4 H 0.001075 0.001482 0.001656 0.000834 -0.001012 -0.001569 5 C -0.605831 -0.105354 0.091560 -0.067247 0.050613 -0.073939 6 H -0.114884 -0.006700 0.014436 -0.001726 0.001501 0.002705 7 C 6.157887 0.405192 -0.118738 0.026123 -0.033578 0.043161 8 H 0.405192 0.604300 -0.090395 0.013436 -0.009946 -0.016825 9 C -0.118738 -0.090395 5.718932 0.404021 0.388626 -0.065618 10 H 0.026123 0.013436 0.404021 0.525291 -0.072179 -0.028903 11 H -0.033578 -0.009946 0.388626 -0.072179 0.462985 -0.047522 12 C 0.043161 -0.016825 -0.065618 -0.028903 -0.047522 6.001074 13 H -0.020454 -0.013210 0.039885 0.002156 -0.002982 0.369507 14 H 0.005524 -0.003963 -0.051073 -0.003068 -0.014750 0.455542 15 H -0.012371 -0.001626 0.017715 -0.006558 0.006840 0.371734 16 O 0.045032 0.005010 0.048320 -0.009071 0.024630 -0.004690 17 O 0.005987 0.004814 -0.011195 -0.000318 -0.004543 -0.001920 18 H 0.000852 0.001205 -0.001795 0.000247 -0.000261 -0.000547 19 O -0.214517 -0.051824 0.070452 -0.006241 -0.001101 0.021088 20 O -0.017916 0.047716 -0.021900 -0.005103 -0.000422 -0.008492 13 14 15 16 17 18 1 C 0.000458 0.001642 0.001090 0.094154 0.012361 -0.007506 2 H 0.000269 0.000455 0.000101 0.000757 -0.009365 0.001346 3 H -0.000495 -0.000008 0.000149 -0.005235 0.002460 -0.001102 4 H 0.000091 -0.000101 -0.000107 0.001134 -0.011184 -0.003659 5 C 0.002439 -0.003405 -0.000277 -0.276779 -0.142729 -0.008770 6 H -0.000334 0.000294 0.000468 0.009282 -0.020147 0.026302 7 C -0.020454 0.005524 -0.012371 0.045032 0.005987 0.000852 8 H -0.013210 -0.003963 -0.001626 0.005010 0.004814 0.001205 9 C 0.039885 -0.051073 0.017715 0.048320 -0.011195 -0.001795 10 H 0.002156 -0.003068 -0.006558 -0.009071 -0.000318 0.000247 11 H -0.002982 -0.014750 0.006840 0.024630 -0.004543 -0.000261 12 C 0.369507 0.455542 0.371734 -0.004690 -0.001920 -0.000547 13 H 0.361601 -0.002921 0.008120 0.000050 -0.000109 -0.000086 14 H -0.002921 0.372404 -0.009496 -0.001663 -0.000246 -0.000016 15 H 0.008120 -0.009496 0.346843 0.000895 0.000089 -0.000036 16 O 0.000050 -0.001663 0.000895 8.791803 -0.270361 0.045027 17 O -0.000109 -0.000246 0.000089 -0.270361 8.577672 0.174128 18 H -0.000086 -0.000016 -0.000036 0.045027 0.174128 0.614049 19 O -0.004758 0.003284 -0.002586 -0.005117 0.004278 -0.002175 20 O -0.000402 -0.000427 -0.000171 0.003391 0.005607 -0.001121 19 20 1 C 0.017837 0.011143 2 H 0.003462 0.001353 3 H 0.004190 -0.005239 4 H -0.000058 0.004839 5 C 0.091378 -0.127494 6 H -0.012788 0.025819 7 C -0.214517 -0.017916 8 H -0.051824 0.047716 9 C 0.070452 -0.021900 10 H -0.006241 -0.005103 11 H -0.001101 -0.000422 12 C 0.021088 -0.008492 13 H -0.004758 -0.000402 14 H 0.003284 -0.000427 15 H -0.002586 -0.000171 16 O -0.005117 0.003391 17 O 0.004278 0.005607 18 H -0.002175 -0.001121 19 O 8.827749 -0.226517 20 O -0.226517 8.809713 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.004319 0.004679 -0.005457 0.010573 -0.058946 0.006862 2 H 0.004679 0.019935 0.003200 -0.005943 -0.000492 -0.000983 3 H -0.005457 0.003200 -0.000915 -0.002363 0.010244 -0.000111 4 H 0.010573 -0.005943 -0.002363 0.017525 -0.026232 0.001182 5 C -0.058946 -0.000492 0.010244 -0.026232 0.842820 -0.007128 6 H 0.006862 -0.000983 -0.000111 0.001182 -0.007128 -0.067816 7 C 0.018447 0.000737 0.000284 0.002295 -0.024189 0.006603 8 H 0.003990 -0.000598 -0.001607 0.001463 -0.015651 0.000143 9 C 0.000678 0.000036 0.000433 -0.000657 -0.004511 -0.003075 10 H 0.000457 -0.000054 -0.000171 0.000112 -0.003608 -0.000137 11 H -0.001944 0.000872 0.000585 -0.000688 0.002571 -0.000918 12 C 0.001413 -0.000034 0.000132 0.000058 -0.001243 -0.000223 13 H 0.000057 -0.000036 -0.000002 -0.000005 -0.000520 -0.000051 14 H 0.000181 -0.000001 -0.000016 0.000020 -0.000560 0.000023 15 H 0.000212 0.000002 -0.000053 0.000024 -0.001390 0.000209 16 O -0.001141 0.001623 0.000073 -0.002097 -0.067383 0.003957 17 O 0.008602 -0.001670 -0.000906 0.004611 -0.025827 0.001066 18 H -0.001798 0.000047 0.000093 -0.000558 0.006739 0.000160 19 O -0.001256 0.000258 0.000145 -0.000718 0.014556 -0.001185 20 O 0.009563 -0.000499 -0.002104 0.003563 -0.136976 -0.044141 7 8 9 10 11 12 1 C 0.018447 0.003990 0.000678 0.000457 -0.001944 0.001413 2 H 0.000737 -0.000598 0.000036 -0.000054 0.000872 -0.000034 3 H 0.000284 -0.001607 0.000433 -0.000171 0.000585 0.000132 4 H 0.002295 0.001463 -0.000657 0.000112 -0.000688 0.000058 5 C -0.024189 -0.015651 -0.004511 -0.003608 0.002571 -0.001243 6 H 0.006603 0.000143 -0.003075 -0.000137 -0.000918 -0.000223 7 C -0.019656 -0.001113 0.002092 0.004519 0.005825 -0.001449 8 H -0.001113 0.001688 0.002511 0.001198 -0.001560 -0.000746 9 C 0.002092 0.002511 0.005524 -0.001793 -0.009139 0.002006 10 H 0.004519 0.001198 -0.001793 0.000815 -0.003936 -0.001549 11 H 0.005825 -0.001560 -0.009139 -0.003936 0.011417 -0.000490 12 C -0.001449 -0.000746 0.002006 -0.001549 -0.000490 0.003639 13 H 0.000194 0.000759 -0.001094 -0.000062 -0.000658 0.000700 14 H -0.002375 -0.000298 0.001908 0.000872 -0.001310 0.000409 15 H -0.004498 0.000513 0.002466 0.000827 -0.000945 -0.001321 16 O 0.006094 0.001537 0.003366 0.000474 0.000600 0.000766 17 O 0.002093 0.000690 -0.000173 0.000587 -0.001130 0.000111 18 H -0.000623 -0.000121 0.000199 -0.000029 0.000103 -0.000005 19 O 0.001556 -0.003611 -0.000588 -0.000315 -0.000503 -0.000098 20 O 0.019370 0.007919 0.001747 0.001219 -0.001230 0.000313 13 14 15 16 17 18 1 C 0.000057 0.000181 0.000212 -0.001141 0.008602 -0.001798 2 H -0.000036 -0.000001 0.000002 0.001623 -0.001670 0.000047 3 H -0.000002 -0.000016 -0.000053 0.000073 -0.000906 0.000093 4 H -0.000005 0.000020 0.000024 -0.002097 0.004611 -0.000558 5 C -0.000520 -0.000560 -0.001390 -0.067383 -0.025827 0.006739 6 H -0.000051 0.000023 0.000209 0.003957 0.001066 0.000160 7 C 0.000194 -0.002375 -0.004498 0.006094 0.002093 -0.000623 8 H 0.000759 -0.000298 0.000513 0.001537 0.000690 -0.000121 9 C -0.001094 0.001908 0.002466 0.003366 -0.000173 0.000199 10 H -0.000062 0.000872 0.000827 0.000474 0.000587 -0.000029 11 H -0.000658 -0.001310 -0.000945 0.000600 -0.001130 0.000103 12 C 0.000700 0.000409 -0.001321 0.000766 0.000111 -0.000005 13 H 0.000130 0.000534 -0.000212 0.000063 0.000001 0.000004 14 H 0.000534 0.000301 0.000130 0.000085 0.000028 -0.000005 15 H -0.000212 0.000130 0.001557 0.000276 0.000038 -0.000009 16 O 0.000063 0.000085 0.000276 0.148899 -0.014038 0.001178 17 O 0.000001 0.000028 0.000038 -0.014038 0.020297 -0.002382 18 H 0.000004 -0.000005 -0.000009 0.001178 -0.002382 0.002617 19 O 0.000297 0.000288 0.002655 -0.005185 -0.001588 0.000516 20 O 0.000021 0.000037 -0.000094 0.012852 0.004042 -0.001557 19 20 1 C -0.001256 0.009563 2 H 0.000258 -0.000499 3 H 0.000145 -0.002104 4 H -0.000718 0.003563 5 C 0.014556 -0.136976 6 H -0.001185 -0.044141 7 C 0.001556 0.019370 8 H -0.003611 0.007919 9 C -0.000588 0.001747 10 H -0.000315 0.001219 11 H -0.000503 -0.001230 12 C -0.000098 0.000313 13 H 0.000297 0.000021 14 H 0.000288 0.000037 15 H 0.002655 -0.000094 16 O -0.005185 0.012852 17 O -0.001588 0.004042 18 H 0.000516 -0.001557 19 O 0.065074 -0.033951 20 O -0.033951 0.604899 Mulliken charges and spin densities: 1 2 1 C -1.040358 -0.009146 2 H 0.284052 0.021079 3 H 0.249951 0.001484 4 H 0.294884 0.002163 5 C 0.698775 0.502273 6 H 0.425049 -0.105562 7 C 0.609510 0.016209 8 H 0.270685 -0.002894 9 C -0.390672 0.001935 10 H 0.241882 -0.000576 11 H 0.258200 -0.002477 12 C -1.035965 0.002391 13 H 0.261174 0.000120 14 H 0.251992 0.000253 15 H 0.279182 0.000388 16 O -0.496571 0.091999 17 O -0.315277 -0.005548 18 H 0.163919 0.004570 19 O -0.516037 0.036347 20 O -0.494376 0.444992 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.211471 0.015580 5 C 0.698775 0.502273 7 C 0.880195 0.013315 9 C 0.109410 -0.001118 12 C -0.243617 0.003153 16 O -0.496571 0.091999 17 O -0.151358 -0.000978 19 O -0.516037 0.036347 20 O -0.069327 0.339430 APT charges: 1 1 C -0.048326 2 H -0.013908 3 H 0.025878 4 H 0.042156 5 C 0.616511 6 H -0.256688 7 C 0.280374 8 H -0.051179 9 C 0.086749 10 H -0.005640 11 H -0.016640 12 C 0.058666 13 H -0.017012 14 H -0.021057 15 H 0.006914 16 O -0.384761 17 O -0.266632 18 H 0.254613 19 O -0.329330 20 O 0.039312 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005800 5 C 0.616511 7 C 0.229195 9 C 0.064468 12 C 0.027511 16 O -0.384761 17 O -0.012019 19 O -0.329330 20 O -0.217376 Electronic spatial extent (au): = 1379.2886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8376 Y= -2.0958 Z= 1.0833 Tot= 2.5035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7623 YY= -62.0790 ZZ= -51.1648 XY= -5.2071 XZ= 2.1794 YZ= -1.0700 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9064 YY= -7.4103 ZZ= 3.5039 XY= -5.2071 XZ= 2.1794 YZ= -1.0700 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.6906 YYY= -9.9088 ZZZ= -10.8636 XYY= -2.6046 XXY= 9.2899 XXZ= -11.6802 XZZ= -13.2306 YZZ= 3.0866 YYZ= -0.0771 XYZ= 5.6787 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1019.1508 YYYY= -442.9658 ZZZZ= -264.6898 XXXY= -14.3026 XXXZ= 39.1766 YYYX= 5.6042 YYYZ= -0.5116 ZZZX= 30.2440 ZZZY= 2.0954 XXYY= -247.4051 XXZZ= -192.0877 YYZZ= -117.7351 XXYZ= -8.4896 YYXZ= -1.5607 ZZXY= -1.3243 N-N= 5.085843338423D+02 E-N=-2.184027704278D+03 KE= 4.949776421582D+02 Exact polarizability: 104.530 7.448 90.904 0.005 -1.450 76.893 Approx polarizability: 98.732 5.298 100.372 -0.370 -0.756 85.044 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00318 3.57194 1.27456 1.19147 2 H(1) 0.01452 64.91284 23.16251 21.65259 3 H(1) 0.00054 2.41613 0.86214 0.80593 4 H(1) 0.00386 17.26852 6.16184 5.76016 5 C(13) 0.05009 56.31225 20.09361 18.78374 6 H(1) -0.01652 -73.84546 -26.34989 -24.63219 7 C(13) -0.01534 -17.24351 -6.15291 -5.75181 8 H(1) 0.00087 3.87385 1.38228 1.29218 9 C(13) 0.00077 0.86383 0.30824 0.28814 10 H(1) -0.00007 -0.29696 -0.10596 -0.09906 11 H(1) 0.00034 1.52993 0.54592 0.51033 12 C(13) 0.00040 0.44782 0.15979 0.14938 13 H(1) 0.00008 0.34428 0.12285 0.11484 14 H(1) 0.00014 0.62712 0.22377 0.20918 15 H(1) -0.00001 -0.02363 -0.00843 -0.00788 16 O(17) 0.01912 -11.59077 -4.13587 -3.86626 17 O(17) 0.02669 -16.17825 -5.77280 -5.39648 18 H(1) 0.00127 5.67702 2.02570 1.89365 19 O(17) 0.04299 -26.06230 -9.29968 -8.69345 20 O(17) 0.03987 -24.16862 -8.62396 -8.06178 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.013911 0.004263 0.009647 2 Atom -0.005241 0.004236 0.001006 3 Atom -0.007146 -0.005100 0.012246 4 Atom 0.006333 -0.004427 -0.001906 5 Atom -0.169328 0.462830 -0.293502 6 Atom -0.041761 0.134515 -0.092754 7 Atom 0.010884 0.007428 -0.018312 8 Atom 0.003794 -0.002828 -0.000966 9 Atom 0.004091 -0.000941 -0.003150 10 Atom 0.001513 -0.000261 -0.001253 11 Atom 0.001059 0.003224 -0.004282 12 Atom 0.005346 -0.001989 -0.003357 13 Atom 0.002211 -0.000822 -0.001389 14 Atom 0.001246 0.000095 -0.001341 15 Atom 0.003045 -0.000878 -0.002168 16 Atom -0.264398 0.534868 -0.270470 17 Atom 0.009687 -0.002292 -0.007395 18 Atom 0.004053 -0.004242 0.000189 19 Atom 0.121999 -0.143441 0.021442 20 Atom 0.697660 0.300030 -0.997690 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005861 -0.008643 -0.024935 2 Atom 0.000218 -0.002681 -0.005492 3 Atom 0.000474 -0.002495 -0.001401 4 Atom 0.005037 -0.008455 -0.002809 5 Atom -0.312290 0.041579 -0.107459 6 Atom 0.083532 -0.021860 -0.038201 7 Atom 0.018252 -0.016980 -0.012189 8 Atom -0.000984 0.008323 -0.003775 9 Atom -0.008301 -0.006860 0.004820 10 Atom -0.003302 -0.003127 0.002960 11 Atom -0.004844 0.000083 -0.000354 12 Atom -0.001094 -0.001565 -0.000093 13 Atom -0.001468 0.001136 -0.000376 14 Atom -0.001414 -0.000437 0.000307 15 Atom -0.001699 -0.001093 0.000152 16 Atom 0.080525 -0.013862 -0.136678 17 Atom -0.041579 0.008733 -0.005946 18 Atom 0.000083 0.006187 0.000273 19 Atom 0.111819 0.242797 0.045352 20 Atom 1.476069 0.072360 0.064976 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0188 -2.527 -0.902 -0.843 0.4464 0.6018 0.6623 1 C(13) Bbb -0.0154 -2.070 -0.739 -0.691 0.8698 -0.4656 -0.1632 Bcc 0.0343 4.597 1.640 1.533 -0.2102 -0.6489 0.7312 Baa -0.0066 -3.528 -1.259 -1.177 0.8625 0.2147 0.4583 2 H(1) Bbb -0.0020 -1.050 -0.375 -0.350 -0.4889 0.5878 0.6446 Bcc 0.0086 4.578 1.634 1.527 0.1310 0.7800 -0.6119 Baa -0.0075 -4.001 -1.428 -1.335 0.9851 -0.1273 0.1154 3 H(1) Bbb -0.0052 -2.764 -0.986 -0.922 0.1165 0.9885 0.0961 Bcc 0.0127 6.765 2.414 2.257 -0.1264 -0.0813 0.9887 Baa -0.0073 -3.878 -1.384 -1.294 0.5769 -0.2559 0.7757 4 H(1) Bbb -0.0062 -3.311 -1.181 -1.104 -0.1095 0.9169 0.3839 Bcc 0.0135 7.189 2.565 2.398 0.8094 0.3064 -0.5010 Baa -0.3087 -41.431 -14.784 -13.820 0.1427 0.1930 0.9708 5 C(13) Bbb -0.2971 -39.867 -14.225 -13.298 0.9154 0.3474 -0.2036 Bcc 0.6058 81.298 29.009 27.118 -0.3765 0.9177 -0.1271 Baa -0.1013 -54.028 -19.279 -18.022 0.2677 0.0610 0.9616 6 H(1) Bbb -0.0736 -39.295 -14.021 -13.107 0.8900 -0.3980 -0.2225 Bcc 0.1749 93.323 33.300 31.129 0.3691 0.9154 -0.1608 Baa -0.0266 -3.571 -1.274 -1.191 0.3490 0.1444 0.9259 7 C(13) Bbb -0.0089 -1.195 -0.426 -0.399 -0.6198 0.7766 0.1125 Bcc 0.0355 4.766 1.701 1.590 0.7029 0.6132 -0.3606 Baa -0.0084 -4.482 -1.599 -1.495 -0.4849 0.4302 0.7614 8 H(1) Bbb -0.0024 -1.267 -0.452 -0.423 0.4336 0.8744 -0.2179 Bcc 0.0108 5.749 2.051 1.918 0.7595 -0.2244 0.6106 Baa -0.0073 -0.985 -0.351 -0.329 0.6441 0.3086 0.6999 9 C(13) Bbb -0.0069 -0.931 -0.332 -0.311 0.2396 0.7876 -0.5677 Bcc 0.0143 1.916 0.684 0.639 0.7264 -0.5334 -0.4334 Baa -0.0038 -2.023 -0.722 -0.675 0.1323 -0.5611 0.8171 10 H(1) Bbb -0.0026 -1.411 -0.504 -0.471 0.7228 0.6187 0.3079 Bcc 0.0064 3.435 1.226 1.146 0.6783 -0.5498 -0.4874 Baa -0.0043 -2.299 -0.820 -0.767 0.0636 0.0876 0.9941 11 H(1) Bbb -0.0028 -1.497 -0.534 -0.499 0.7783 0.6191 -0.1044 Bcc 0.0071 3.796 1.354 1.266 -0.6246 0.7804 -0.0288 Baa -0.0037 -0.494 -0.176 -0.165 0.1888 0.1755 0.9662 12 C(13) Bbb -0.0021 -0.280 -0.100 -0.093 0.1020 0.9751 -0.1971 Bcc 0.0058 0.774 0.276 0.258 0.9767 -0.1358 -0.1662 Baa -0.0017 -0.920 -0.328 -0.307 -0.3182 -0.1257 0.9396 13 H(1) Bbb -0.0014 -0.746 -0.266 -0.249 0.3047 0.9250 0.2270 Bcc 0.0031 1.665 0.594 0.556 0.8977 -0.3586 0.2560 Baa -0.0014 -0.758 -0.270 -0.253 0.1107 -0.0969 0.9891 14 H(1) Bbb -0.0009 -0.457 -0.163 -0.152 0.5607 0.8278 0.0184 Bcc 0.0023 1.214 0.433 0.405 0.8206 -0.5525 -0.1460 Baa -0.0024 -1.292 -0.461 -0.431 0.2452 0.1758 0.9534 15 H(1) Bbb -0.0015 -0.774 -0.276 -0.258 0.2900 0.9251 -0.2452 Bcc 0.0039 2.065 0.737 0.689 0.9251 -0.3366 -0.1759 Baa -0.2930 21.205 7.566 7.073 0.0269 0.1603 0.9867 16 O(17) Bbb -0.2724 19.713 7.034 6.575 0.9948 -0.1011 -0.0108 Bcc 0.5655 -40.918 -14.600 -13.649 0.0980 0.9819 -0.1622 Baa -0.0384 2.776 0.990 0.926 0.6581 0.7518 -0.0412 17 O(17) Bbb -0.0093 0.676 0.241 0.226 -0.1143 0.1538 0.9815 Bcc 0.0477 -3.452 -1.232 -1.151 0.7442 -0.6412 0.1871 Baa -0.0045 -2.392 -0.854 -0.798 -0.4727 -0.5839 0.6600 18 H(1) Bbb -0.0041 -2.200 -0.785 -0.734 -0.3577 0.8116 0.4618 Bcc 0.0086 4.592 1.639 1.532 0.8053 0.0178 0.5925 Baa -0.2081 15.056 5.372 5.022 -0.5767 0.6615 0.4794 19 O(17) Bbb -0.1389 10.048 3.585 3.352 0.2881 0.7138 -0.6383 Bcc 0.3469 -25.104 -8.958 -8.374 0.7644 0.2300 0.6023 Baa -1.0010 72.432 25.846 24.161 0.0560 -0.1131 0.9920 20 O(17) Bbb -0.9904 71.664 25.572 23.905 -0.6563 0.7446 0.1219 Bcc 1.9914 -144.097 -51.417 -48.066 0.7524 0.6579 0.0325 --------------------------------------------------------------------------------- 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 ----2097.1212 -9.1192 -7.6487 0.0007 0.0008 0.0012 Low frequencies --- 1.7286 70.4526 83.6833 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 43.3655676 47.6164638 56.5509803 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 -- -2097.1211 70.4451 83.6758 Red. masses -- 1.1167 3.7916 2.6629 Frc consts -- 2.8936 0.0111 0.0110 IR Inten -- 1279.1412 9.3469 1.8338 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 -0.13 0.04 0.12 -0.12 0.01 2 1 0.01 0.00 -0.01 0.08 -0.11 0.03 0.20 -0.11 -0.07 3 1 0.00 0.00 0.00 -0.04 -0.12 0.06 0.14 -0.15 0.02 4 1 -0.01 -0.01 0.01 0.02 -0.19 0.01 0.12 -0.18 0.07 5 6 0.01 -0.06 0.00 0.01 -0.08 0.06 0.02 -0.01 0.00 6 1 0.48 0.86 -0.15 -0.02 -0.08 0.04 -0.01 -0.01 0.04 7 6 0.00 0.01 -0.01 0.00 -0.03 0.04 0.01 0.03 -0.07 8 1 0.00 0.00 0.00 0.01 0.08 0.02 0.04 0.06 -0.09 9 6 0.00 0.00 0.00 0.05 -0.04 0.14 0.03 0.04 -0.07 10 1 0.00 0.00 0.00 -0.04 -0.23 0.18 0.19 0.19 -0.14 11 1 0.01 -0.01 0.00 0.19 0.01 0.31 -0.13 0.00 -0.24 12 6 0.00 0.00 0.00 0.04 0.12 -0.04 0.02 -0.09 0.23 13 1 0.00 0.00 0.00 0.13 0.35 -0.09 -0.16 -0.31 0.30 14 1 0.00 0.00 0.00 0.09 0.09 0.07 0.03 -0.05 0.16 15 1 0.00 0.00 0.00 -0.09 0.04 -0.24 0.18 -0.01 0.45 16 8 0.00 0.01 0.01 0.00 -0.03 0.04 -0.03 0.04 -0.01 17 8 0.00 0.00 0.00 0.00 0.30 -0.07 -0.04 0.07 0.06 18 1 0.00 0.00 -0.01 0.20 0.45 0.04 -0.07 0.14 0.13 19 8 0.02 -0.02 0.00 -0.06 -0.09 -0.07 -0.06 0.03 -0.10 20 8 -0.05 -0.02 0.02 -0.07 -0.08 -0.11 -0.05 0.01 -0.05 4 5 6 A A A Frequencies -- 125.2173 149.3966 179.9688 Red. masses -- 2.5520 3.4296 1.2540 Frc consts -- 0.0236 0.0451 0.0239 IR Inten -- 5.6327 1.0767 0.2006 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.14 -0.06 -0.06 0.08 -0.04 0.06 -0.01 -0.01 2 1 -0.15 -0.24 -0.35 -0.31 0.00 -0.09 0.52 0.16 0.25 3 1 0.19 -0.41 0.05 0.15 -0.03 -0.05 -0.29 0.32 -0.10 4 1 0.01 0.05 0.05 -0.05 0.35 0.04 0.05 -0.51 -0.14 5 6 -0.01 0.05 0.00 -0.02 -0.04 -0.07 -0.01 0.01 -0.04 6 1 0.05 0.07 0.09 0.05 -0.04 -0.05 0.01 0.02 -0.03 7 6 -0.01 0.03 0.01 0.00 -0.11 -0.06 -0.01 -0.01 -0.02 8 1 -0.02 0.09 0.00 -0.05 -0.15 -0.04 -0.05 -0.02 -0.01 9 6 -0.02 -0.04 0.13 0.12 -0.02 -0.06 -0.01 -0.02 0.02 10 1 -0.07 -0.21 0.16 0.22 0.00 -0.09 0.00 -0.08 0.03 11 1 0.03 0.04 0.29 0.20 -0.08 -0.12 0.01 0.01 0.07 12 6 -0.02 0.02 0.01 0.08 0.21 0.09 -0.01 0.02 0.02 13 1 0.03 0.30 -0.04 -0.05 0.20 0.13 -0.04 0.22 0.00 14 1 -0.02 -0.07 0.20 0.27 0.33 0.10 0.01 -0.05 0.19 15 1 -0.06 -0.11 -0.24 -0.02 0.30 0.18 -0.01 -0.08 -0.14 16 8 -0.02 0.20 -0.07 -0.13 -0.04 -0.04 -0.05 0.01 -0.04 17 8 -0.02 -0.10 0.07 -0.15 0.04 0.09 -0.05 -0.02 0.01 18 1 -0.22 -0.13 0.09 -0.16 -0.05 0.02 -0.09 0.03 0.05 19 8 0.00 -0.03 -0.06 0.06 -0.08 0.01 0.03 0.01 0.02 20 8 0.07 0.03 -0.02 0.11 -0.06 0.05 0.04 0.01 0.03 7 8 9 A A A Frequencies -- 212.2659 226.4621 244.1912 Red. masses -- 1.3556 1.0873 7.3139 Frc consts -- 0.0360 0.0329 0.2570 IR Inten -- 3.9068 109.6969 0.6358 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 -0.01 0.03 0.00 -0.03 0.07 0.14 2 1 -0.15 -0.02 -0.07 -0.07 0.01 0.00 0.01 0.11 0.27 3 1 0.18 -0.05 0.00 0.03 0.01 -0.01 -0.09 0.18 0.09 4 1 0.02 0.22 0.08 -0.01 0.08 0.01 -0.03 0.02 0.09 5 6 0.01 -0.02 -0.03 0.00 -0.01 -0.01 -0.02 0.02 0.12 6 1 -0.03 -0.03 -0.02 0.00 0.00 -0.01 0.08 0.10 0.27 7 6 0.01 0.02 -0.05 0.00 0.00 0.00 -0.03 -0.03 -0.12 8 1 0.01 0.00 -0.04 0.00 -0.01 0.00 0.16 0.15 -0.21 9 6 0.02 0.01 -0.03 0.00 0.00 -0.01 -0.04 -0.05 -0.07 10 1 0.04 -0.03 -0.03 0.00 0.01 -0.01 0.03 -0.09 -0.08 11 1 -0.02 0.04 0.00 0.00 0.00 -0.01 -0.03 -0.05 -0.06 12 6 0.02 -0.05 0.02 0.00 0.00 0.00 -0.08 0.10 0.06 13 1 -0.07 0.44 -0.02 -0.01 0.04 0.00 -0.21 0.16 0.09 14 1 -0.01 -0.30 0.50 0.00 -0.02 0.04 0.08 0.17 0.14 15 1 0.16 -0.35 -0.38 0.01 -0.02 -0.03 -0.13 0.14 0.08 16 8 0.00 -0.07 0.00 0.00 -0.01 -0.01 0.08 0.08 0.08 17 8 -0.01 0.03 0.00 0.01 -0.06 -0.03 0.12 -0.07 -0.19 18 1 0.05 -0.05 -0.09 -0.11 0.68 0.71 0.16 0.05 -0.08 19 8 -0.02 0.05 0.00 0.01 0.01 0.01 -0.24 -0.13 -0.31 20 8 -0.04 0.00 0.07 0.00 0.00 0.00 0.19 -0.01 0.28 10 11 12 A A A Frequencies -- 285.1443 289.2664 339.5188 Red. masses -- 2.8606 2.2913 4.0432 Frc consts -- 0.1370 0.1130 0.2746 IR Inten -- 0.5643 2.3776 1.7830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.06 -0.07 0.17 0.02 0.00 0.15 0.14 0.15 2 1 -0.08 0.09 0.12 0.08 -0.03 -0.15 0.10 0.15 0.30 3 1 -0.27 0.19 -0.10 0.45 -0.09 -0.03 0.41 0.27 -0.03 4 1 -0.09 0.00 -0.24 0.16 0.16 0.26 0.14 0.25 0.41 5 6 0.02 -0.03 -0.03 -0.01 0.00 -0.09 -0.01 -0.02 0.01 6 1 -0.04 -0.06 0.04 -0.01 0.03 -0.09 -0.10 -0.16 0.07 7 6 0.05 0.04 -0.03 -0.03 0.05 -0.04 -0.01 -0.10 0.02 8 1 0.01 0.16 -0.04 -0.09 0.09 -0.03 -0.01 -0.16 0.04 9 6 0.13 0.00 0.12 -0.05 -0.04 0.13 0.06 -0.06 0.00 10 1 0.08 -0.18 0.15 -0.11 -0.26 0.17 0.07 -0.07 0.00 11 1 0.15 0.08 0.27 -0.02 0.07 0.34 0.10 -0.08 -0.01 12 6 0.18 -0.12 -0.04 -0.05 0.00 0.00 0.06 -0.01 0.00 13 1 0.37 -0.36 -0.07 0.07 -0.25 0.00 0.06 0.00 0.00 14 1 0.02 -0.10 -0.31 -0.06 0.14 -0.29 0.08 0.00 0.00 15 1 0.19 -0.05 0.07 -0.17 0.16 0.19 0.03 -0.01 -0.01 16 8 -0.02 0.03 -0.05 -0.04 -0.12 -0.03 -0.03 0.24 -0.11 17 8 -0.04 0.01 0.07 -0.05 0.00 -0.07 -0.02 -0.05 -0.12 18 1 -0.10 -0.01 0.06 0.03 0.05 -0.04 -0.14 -0.11 -0.16 19 8 -0.10 0.03 -0.09 0.01 0.06 -0.01 -0.03 -0.04 0.09 20 8 -0.06 -0.01 0.11 0.02 0.03 0.09 -0.17 -0.11 -0.03 13 14 15 A A A Frequencies -- 362.2208 503.7886 585.1292 Red. masses -- 5.3270 3.1039 3.9435 Frc consts -- 0.4118 0.4642 0.7955 IR Inten -- 3.5985 2.4715 1.1662 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 -0.14 0.06 0.03 -0.03 0.04 0.05 -0.09 2 1 -0.03 0.11 0.06 0.10 0.05 0.03 0.32 0.06 -0.42 3 1 -0.01 0.22 -0.21 0.23 0.10 -0.14 0.15 -0.11 -0.03 4 1 0.04 0.14 -0.22 0.05 0.04 0.17 0.02 -0.17 0.17 5 6 0.13 -0.05 -0.10 -0.04 -0.04 -0.08 -0.14 0.20 -0.07 6 1 -0.09 -0.17 -0.05 -0.01 0.03 -0.08 -0.08 0.28 -0.10 7 6 0.01 -0.05 -0.04 -0.08 0.04 0.17 -0.17 -0.13 0.00 8 1 0.06 -0.08 -0.06 -0.19 0.18 0.17 -0.16 -0.26 0.02 9 6 -0.13 -0.13 -0.01 -0.03 0.21 0.06 0.07 -0.13 -0.04 10 1 -0.14 -0.23 0.01 -0.04 0.59 0.01 0.17 -0.17 -0.06 11 1 -0.11 -0.07 0.11 -0.07 0.03 -0.28 0.17 -0.18 -0.06 12 6 -0.19 0.07 0.04 0.00 0.00 -0.02 0.13 -0.02 -0.01 13 1 -0.30 0.11 0.07 0.15 -0.02 -0.06 0.13 -0.01 -0.01 14 1 0.02 0.21 0.06 -0.25 -0.15 -0.04 0.15 -0.01 -0.01 15 1 -0.35 0.16 0.10 0.15 -0.11 -0.12 0.09 -0.02 -0.02 16 8 0.17 0.03 -0.13 0.03 -0.04 -0.11 0.05 -0.03 0.07 17 8 0.17 0.09 0.26 0.02 0.03 0.05 0.10 0.02 0.06 18 1 0.00 -0.04 0.17 -0.04 -0.02 0.02 0.10 0.04 0.07 19 8 -0.04 0.01 -0.01 -0.08 -0.16 -0.01 -0.15 -0.07 0.08 20 8 -0.13 -0.10 0.07 0.09 -0.06 0.02 -0.02 0.15 -0.02 16 17 18 A A A Frequencies -- 618.6168 688.9783 772.6985 Red. masses -- 4.5539 4.3791 1.4909 Frc consts -- 1.0268 1.2248 0.5245 IR Inten -- 13.5120 5.7265 0.4392 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.10 -0.21 0.12 0.04 -0.13 0.04 0.01 -0.05 2 1 0.22 0.06 -0.61 -0.12 0.01 0.05 -0.05 0.00 0.02 3 1 -0.09 -0.19 0.06 -0.04 0.10 -0.11 -0.02 0.04 -0.05 4 1 0.10 -0.07 -0.36 0.14 0.21 -0.44 0.05 0.08 -0.17 5 6 0.06 0.25 0.02 0.22 -0.10 0.04 0.05 -0.04 0.02 6 1 -0.09 -0.04 -0.07 0.12 0.03 0.20 0.02 -0.01 0.08 7 6 0.10 0.04 0.06 0.13 -0.05 0.19 -0.02 -0.01 -0.03 8 1 0.15 0.11 0.03 0.20 -0.02 0.16 0.01 -0.16 0.00 9 6 -0.01 0.03 0.01 0.01 -0.11 0.02 -0.01 0.11 -0.07 10 1 -0.04 0.19 0.00 -0.03 0.24 -0.02 -0.23 -0.39 0.07 11 1 -0.05 -0.02 -0.10 -0.09 -0.23 -0.23 0.25 0.30 0.41 12 6 -0.02 0.01 0.00 -0.04 -0.02 0.00 -0.02 0.03 -0.02 13 1 0.00 0.03 0.00 -0.05 0.13 -0.01 -0.27 -0.19 0.08 14 1 -0.02 0.01 0.01 0.17 0.11 0.03 -0.16 -0.13 0.11 15 1 -0.02 0.00 -0.02 -0.27 0.05 -0.04 0.39 -0.02 0.16 16 8 -0.05 0.03 0.18 -0.05 -0.02 0.00 -0.01 0.02 0.04 17 8 -0.06 -0.04 -0.06 -0.12 -0.03 -0.06 0.00 -0.01 -0.01 18 1 0.04 0.06 0.01 -0.04 0.00 -0.05 0.02 0.00 -0.01 19 8 0.04 -0.07 -0.03 -0.17 -0.04 0.03 -0.04 -0.06 0.06 20 8 -0.10 -0.25 0.07 0.01 0.23 -0.03 0.02 0.01 -0.02 19 20 21 A A A Frequencies -- 833.6677 943.0257 972.1018 Red. masses -- 2.2038 2.0250 2.0685 Frc consts -- 0.9024 1.0610 1.1517 IR Inten -- 12.2383 6.6067 12.5753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.06 0.00 0.04 0.12 -0.04 -0.02 -0.03 2 1 0.16 0.03 -0.12 0.00 -0.02 -0.24 0.05 0.02 0.08 3 1 0.06 -0.09 0.08 -0.27 -0.26 0.43 0.14 0.09 -0.17 4 1 -0.10 -0.18 0.33 0.01 -0.11 -0.16 -0.05 -0.02 0.19 5 6 -0.05 0.09 -0.01 0.08 0.09 0.02 -0.04 -0.01 -0.01 6 1 -0.01 0.09 -0.14 0.01 0.07 -0.04 -0.01 0.02 0.02 7 6 0.16 0.07 0.14 0.03 -0.06 -0.06 0.11 0.13 -0.11 8 1 0.29 0.11 0.09 0.16 -0.23 -0.06 0.17 -0.11 -0.06 9 6 0.01 -0.05 -0.08 0.04 0.04 0.02 0.00 0.04 -0.03 10 1 -0.32 -0.16 0.03 0.29 -0.07 -0.03 0.21 -0.14 -0.06 11 1 0.15 0.04 0.16 0.02 0.06 0.03 -0.46 0.31 0.16 12 6 0.02 -0.01 -0.04 -0.08 0.03 0.05 0.01 -0.05 0.05 13 1 -0.42 -0.03 0.09 0.27 -0.05 -0.05 0.23 0.18 -0.05 14 1 0.29 0.05 0.19 -0.42 -0.10 -0.15 0.19 0.15 -0.14 15 1 0.13 0.08 0.18 -0.04 -0.09 -0.14 -0.43 0.02 -0.10 16 8 0.04 -0.06 -0.11 0.07 -0.05 -0.11 0.02 0.01 0.03 17 8 -0.05 0.01 0.01 -0.08 0.00 0.00 -0.02 0.00 0.00 18 1 -0.08 -0.01 0.00 -0.09 0.00 0.00 0.03 0.01 0.00 19 8 -0.03 -0.02 -0.01 -0.03 -0.04 0.02 -0.08 -0.09 0.12 20 8 -0.01 -0.01 0.01 -0.02 0.02 0.00 0.04 -0.02 -0.03 22 23 24 A A A Frequencies -- 977.0672 1012.7486 1025.8486 Red. masses -- 2.0060 6.1864 8.9258 Frc consts -- 1.1283 3.7384 5.5343 IR Inten -- 16.1538 15.3742 15.9316 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.07 -0.01 -0.06 -0.10 -0.03 -0.02 0.00 2 1 -0.22 -0.08 0.00 0.00 0.02 0.29 0.02 0.01 0.04 3 1 -0.30 -0.11 0.30 0.26 0.27 -0.43 0.06 0.06 -0.09 4 1 0.11 0.11 -0.44 -0.01 0.14 0.16 -0.03 0.01 0.07 5 6 0.05 0.04 0.02 -0.05 0.02 0.05 0.01 -0.03 -0.03 6 1 -0.02 0.07 -0.04 0.08 0.12 0.16 -0.27 -0.38 0.05 7 6 -0.12 0.08 -0.02 -0.10 -0.04 0.02 -0.04 0.08 -0.09 8 1 -0.22 0.11 0.00 -0.06 0.00 -0.01 -0.15 0.06 -0.04 9 6 -0.11 -0.03 -0.02 -0.02 -0.04 -0.01 -0.12 0.02 0.00 10 1 -0.21 -0.01 0.00 0.06 -0.07 -0.03 -0.19 0.09 0.01 11 1 -0.25 0.04 0.01 0.16 -0.14 -0.07 -0.24 0.06 0.00 12 6 0.15 -0.03 -0.02 0.01 0.03 0.00 0.11 0.01 -0.01 13 1 -0.02 0.11 0.02 0.06 -0.07 0.00 0.03 0.03 0.01 14 1 0.47 0.13 0.07 -0.14 -0.07 0.00 0.20 0.04 0.04 15 1 -0.01 0.09 0.08 0.16 -0.04 -0.02 0.14 0.05 0.05 16 8 0.03 -0.02 -0.05 0.39 0.03 0.07 0.18 0.03 0.05 17 8 -0.02 0.00 0.00 -0.34 -0.01 -0.01 -0.15 -0.01 0.00 18 1 -0.04 0.00 0.00 0.10 0.10 0.00 0.07 0.06 0.01 19 8 -0.03 0.00 0.04 -0.04 0.15 0.00 0.31 -0.37 -0.11 20 8 0.04 -0.06 -0.01 0.07 -0.11 -0.04 -0.27 0.30 0.15 25 26 27 A A A Frequencies -- 1067.4845 1087.0124 1139.9140 Red. masses -- 2.3151 1.7691 2.2547 Frc consts -- 1.5544 1.2316 1.7262 IR Inten -- 7.5927 23.7775 4.0714 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.04 -0.06 0.13 0.00 -0.02 0.05 -0.02 2 1 -0.18 -0.07 0.11 0.35 0.13 -0.55 0.12 0.05 -0.19 3 1 -0.15 0.01 0.08 0.09 -0.26 0.20 0.06 -0.08 0.04 4 1 0.06 0.11 -0.20 -0.09 -0.34 0.18 -0.02 -0.11 0.03 5 6 -0.04 0.02 -0.05 0.06 -0.16 0.01 0.02 -0.10 0.05 6 1 -0.09 0.01 -0.10 0.05 -0.17 0.03 -0.09 -0.10 -0.14 7 6 -0.03 0.11 -0.04 -0.04 -0.03 -0.03 -0.01 0.21 -0.03 8 1 -0.38 0.32 0.03 -0.22 0.03 0.01 0.00 0.41 -0.07 9 6 0.22 -0.02 0.02 0.03 0.05 0.03 -0.05 -0.17 -0.04 10 1 0.24 0.05 0.01 -0.08 0.08 0.05 0.17 -0.13 -0.11 11 1 0.31 -0.10 -0.08 -0.06 0.07 0.02 0.18 -0.31 -0.17 12 6 -0.15 -0.08 -0.07 -0.01 -0.05 -0.03 0.01 0.11 0.02 13 1 -0.47 0.00 0.01 -0.18 0.07 0.00 0.20 -0.19 0.01 14 1 0.10 0.03 0.08 0.22 0.06 0.05 -0.37 -0.14 -0.01 15 1 -0.24 0.04 0.08 -0.14 0.06 0.06 0.37 -0.09 -0.08 16 8 0.04 0.02 0.03 0.04 0.04 0.03 -0.02 0.01 0.00 17 8 -0.02 0.00 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 18 1 0.03 0.02 0.01 0.03 0.00 -0.01 -0.01 -0.01 -0.01 19 8 0.00 -0.06 0.04 -0.01 0.03 0.00 -0.02 -0.04 0.07 20 8 0.00 0.00 0.01 0.02 0.00 -0.01 0.02 -0.01 -0.01 28 29 30 A A A Frequencies -- 1173.2158 1197.4121 1242.5266 Red. masses -- 2.6507 1.7270 2.7414 Frc consts -- 2.1496 1.4589 2.4936 IR Inten -- 15.9285 39.9905 21.2325 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.06 -0.01 0.02 -0.05 -0.12 -0.06 0.00 2 1 0.07 0.03 -0.15 0.11 0.05 -0.03 0.15 0.06 0.30 3 1 0.06 0.04 -0.07 0.10 0.05 -0.12 0.15 -0.05 -0.09 4 1 0.05 0.04 -0.16 -0.01 0.03 0.03 -0.15 -0.03 0.51 5 6 -0.07 -0.05 0.17 -0.02 0.05 0.14 0.30 0.14 -0.06 6 1 0.01 -0.03 0.17 0.21 0.06 0.79 0.08 0.05 0.30 7 6 -0.13 0.05 0.16 -0.02 0.01 -0.10 -0.10 0.04 0.02 8 1 0.14 0.09 0.07 0.16 0.12 -0.17 -0.45 0.13 0.11 9 6 0.06 0.04 -0.15 0.01 0.00 0.08 0.01 0.00 -0.07 10 1 0.25 -0.47 -0.13 0.05 0.18 0.05 0.00 -0.16 -0.04 11 1 0.22 0.17 0.17 -0.06 -0.08 -0.10 0.15 0.00 0.02 12 6 -0.03 -0.07 0.08 0.00 0.00 -0.06 0.00 -0.02 0.03 13 1 0.25 0.16 -0.04 -0.22 -0.05 0.01 0.10 0.05 -0.01 14 1 0.07 0.11 -0.18 0.06 -0.03 0.10 0.02 0.04 -0.08 15 1 -0.39 -0.06 -0.13 0.11 0.05 0.09 -0.11 -0.03 -0.05 16 8 -0.01 -0.03 -0.06 -0.02 -0.06 -0.08 -0.05 -0.02 0.00 17 8 0.01 0.01 0.00 0.02 0.01 0.00 0.00 -0.01 -0.02 18 1 -0.09 -0.02 0.00 -0.09 -0.03 0.00 0.02 0.00 -0.01 19 8 0.08 0.01 -0.07 0.02 -0.02 0.04 0.00 -0.01 0.00 20 8 -0.02 0.00 0.02 -0.02 -0.01 -0.02 -0.01 -0.03 0.00 31 32 33 A A A Frequencies -- 1253.2873 1305.8671 1346.3121 Red. masses -- 1.5006 1.2401 1.3109 Frc consts -- 1.3887 1.2460 1.3999 IR Inten -- 1.8177 0.8984 1.8323 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.01 2 1 -0.10 -0.02 -0.08 -0.01 0.00 0.01 -0.03 -0.01 -0.01 3 1 -0.15 -0.06 0.16 -0.01 -0.02 0.02 -0.02 -0.01 0.03 4 1 0.03 -0.07 -0.06 0.00 -0.02 0.04 -0.01 -0.04 0.01 5 6 -0.08 -0.02 -0.13 0.01 -0.01 -0.02 0.01 -0.02 -0.06 6 1 0.24 -0.03 0.75 0.01 -0.02 0.06 -0.01 -0.02 0.12 7 6 0.08 0.02 0.04 -0.02 0.06 0.07 -0.01 0.08 -0.02 8 1 -0.38 -0.02 0.18 -0.07 -0.43 0.19 0.30 -0.46 0.00 9 6 -0.01 -0.03 -0.06 -0.01 -0.02 0.03 -0.09 0.05 0.05 10 1 -0.15 -0.04 -0.02 0.62 -0.20 -0.11 0.16 0.03 -0.01 11 1 0.01 0.02 0.05 -0.42 0.10 0.01 0.67 -0.29 -0.11 12 6 0.00 0.02 0.04 0.00 0.03 -0.08 0.00 -0.06 0.00 13 1 0.15 -0.01 0.00 -0.19 -0.11 -0.01 0.06 0.12 -0.03 14 1 -0.11 0.00 -0.07 0.03 -0.05 0.14 0.20 0.07 0.01 15 1 0.00 -0.05 -0.08 0.20 0.06 0.09 -0.05 0.02 0.08 16 8 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.01 0.01 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.01 0.00 0.02 0.00 0.00 0.09 0.01 0.00 19 8 0.00 0.01 -0.02 0.01 0.01 -0.04 -0.01 0.00 0.00 20 8 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1364.8993 1411.7542 1416.5277 Red. masses -- 1.3129 1.2967 1.2842 Frc consts -- 1.4411 1.5227 1.5182 IR Inten -- 8.0984 16.2104 18.4625 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.06 0.06 -0.13 -0.01 0.00 0.01 2 1 -0.11 -0.02 0.06 -0.33 0.04 0.46 0.02 0.00 -0.02 3 1 -0.08 -0.07 0.10 -0.27 -0.36 0.31 0.03 0.00 0.00 4 1 0.00 -0.10 0.06 0.00 -0.26 0.47 0.00 0.00 -0.03 5 6 0.01 -0.01 -0.11 -0.02 -0.01 0.03 0.01 0.00 0.00 6 1 0.03 0.01 0.16 -0.02 -0.01 -0.05 -0.04 0.01 0.03 7 6 -0.05 -0.07 0.04 -0.02 0.02 -0.01 -0.07 0.06 0.01 8 1 0.51 0.59 -0.27 0.06 -0.11 -0.01 0.27 -0.28 -0.02 9 6 -0.03 0.03 0.00 0.02 -0.01 0.00 0.09 -0.04 -0.01 10 1 0.30 -0.18 -0.06 -0.12 0.07 0.03 -0.33 0.14 0.08 11 1 -0.08 0.04 -0.01 -0.01 0.01 0.01 -0.16 0.04 0.00 12 6 0.00 -0.01 -0.02 0.00 0.00 0.01 0.01 0.02 0.01 13 1 -0.04 0.01 -0.01 -0.01 -0.01 0.01 -0.06 -0.09 0.04 14 1 0.06 0.00 0.04 -0.02 -0.01 -0.01 -0.12 -0.05 -0.01 15 1 0.03 0.03 0.05 -0.03 -0.01 -0.02 -0.10 -0.02 -0.10 16 8 -0.01 0.02 0.02 0.01 0.00 0.00 -0.03 0.02 -0.03 17 8 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.02 -0.03 0.03 18 1 0.25 0.04 0.00 -0.12 -0.02 0.00 0.77 0.11 0.00 19 8 0.01 0.00 0.03 0.01 0.00 0.00 0.01 0.00 -0.01 20 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1424.4150 1430.9236 1480.2447 Red. masses -- 1.2512 1.4826 1.0508 Frc consts -- 1.4958 1.7885 1.3565 IR Inten -- 7.4453 43.2146 6.5216 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.04 0.05 -0.02 0.01 2 1 0.00 0.00 -0.01 0.03 0.03 0.09 -0.30 -0.18 -0.46 3 1 0.00 0.01 -0.01 -0.09 -0.06 0.05 -0.43 0.49 -0.17 4 1 0.00 0.00 0.00 0.01 0.07 0.10 0.00 -0.07 0.43 5 6 0.00 0.00 -0.01 -0.03 0.02 0.10 0.03 0.00 0.02 6 1 0.00 -0.01 0.01 0.02 0.00 -0.14 0.01 -0.02 -0.02 7 6 0.01 0.00 0.00 0.10 -0.06 -0.03 -0.01 0.00 0.00 8 1 0.00 0.00 0.01 -0.47 0.19 0.09 -0.01 0.01 -0.01 9 6 -0.04 0.01 0.00 -0.09 0.04 0.01 0.00 -0.01 0.00 10 1 0.10 -0.05 -0.02 0.29 -0.12 -0.07 0.01 0.05 -0.01 11 1 0.09 -0.05 -0.02 0.17 -0.05 -0.01 0.01 0.02 0.04 12 6 0.14 0.01 0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 13 1 -0.53 -0.01 0.18 -0.02 0.11 -0.02 0.00 -0.02 0.00 14 1 -0.45 -0.28 -0.14 0.03 0.01 -0.03 0.01 0.01 0.00 15 1 -0.53 0.15 -0.14 0.02 0.03 0.08 0.00 -0.01 -0.01 16 8 0.00 0.00 0.01 -0.02 0.01 -0.06 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 0.00 18 1 -0.10 -0.01 0.00 0.69 0.09 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1485.2689 1496.4935 1505.3767 Red. masses -- 1.0744 1.0511 1.0442 Frc consts -- 1.3965 1.3869 1.3942 IR Inten -- 2.6002 5.3874 9.5085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.04 -0.03 0.00 0.01 0.00 2 1 -0.03 0.00 0.03 0.49 0.11 -0.01 -0.07 -0.02 0.01 3 1 0.09 -0.02 -0.01 -0.43 -0.08 0.19 0.06 0.01 -0.03 4 1 0.00 -0.08 -0.06 0.02 0.65 0.21 0.00 -0.09 -0.02 5 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.00 0.01 0.01 6 1 -0.01 0.00 0.00 0.02 -0.02 0.02 0.01 0.00 -0.01 7 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 8 1 0.00 0.04 -0.01 0.08 0.00 -0.02 -0.06 0.02 0.01 9 6 -0.03 -0.06 -0.03 0.00 0.00 0.00 -0.01 0.03 -0.01 10 1 0.25 0.60 -0.18 0.01 0.06 -0.01 -0.05 -0.12 0.02 11 1 0.20 0.25 0.59 0.01 0.02 0.05 0.05 -0.04 -0.10 12 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.03 -0.03 13 1 -0.01 -0.18 0.03 0.03 -0.12 0.00 0.32 -0.47 -0.05 14 1 0.08 0.02 0.07 0.03 -0.02 0.09 0.09 -0.22 0.62 15 1 -0.06 -0.05 -0.13 -0.06 0.00 -0.05 -0.39 0.17 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.00 0.00 -0.05 0.00 0.00 0.01 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 43 44 45 A A A Frequencies -- 1512.0767 1755.3430 3021.8135 Red. masses -- 1.0593 1.0419 1.0827 Frc consts -- 1.4270 1.8915 5.8251 IR Inten -- 8.2641 16.2426 26.2769 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.02 0.00 -0.01 -0.01 0.00 0.03 -0.02 0.08 -0.01 3 1 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.04 -0.05 4 1 0.00 0.03 0.01 0.00 -0.01 -0.02 0.03 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.84 -0.48 -0.24 0.00 -0.01 0.00 7 6 -0.01 0.01 0.00 -0.03 0.02 0.00 -0.02 -0.02 -0.08 8 1 0.02 0.00 0.00 0.04 -0.01 -0.02 0.28 0.20 0.93 9 6 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 10 1 -0.03 0.15 -0.04 0.00 0.01 0.00 -0.02 -0.01 -0.07 11 1 -0.01 0.07 0.14 0.01 -0.01 0.00 0.01 0.03 -0.02 12 6 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.24 0.46 -0.14 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 -0.31 -0.28 0.12 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 0.36 0.58 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3039.6787 3052.3964 3062.1158 Red. masses -- 1.0466 1.0370 1.0645 Frc consts -- 5.6976 5.6928 5.8810 IR Inten -- 11.9280 26.5219 13.0907 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.23 0.82 -0.14 0.00 -0.01 0.00 0.00 0.01 0.00 3 1 -0.11 -0.22 -0.28 0.00 0.00 0.00 0.00 -0.01 -0.01 4 1 0.31 -0.03 0.03 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.02 -0.09 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.07 0.00 10 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.11 0.04 0.44 11 1 -0.01 -0.02 0.01 0.01 0.03 -0.02 0.23 0.73 -0.44 12 6 0.00 0.00 0.00 -0.05 -0.01 -0.02 0.00 0.01 0.00 13 1 0.00 0.00 0.01 0.17 0.08 0.67 -0.01 0.00 -0.02 14 1 0.00 0.00 0.00 0.25 -0.41 -0.19 0.02 -0.04 -0.02 15 1 0.00 0.00 0.00 0.13 0.40 -0.25 -0.02 -0.06 0.04 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3109.4502 3126.5754 3128.5502 Red. masses -- 1.0987 1.0897 1.1005 Frc consts -- 6.2589 6.2761 6.3467 IR Inten -- 2.0225 6.0844 35.9557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.07 -0.04 0.00 -0.01 0.00 2 1 0.00 -0.01 0.00 -0.12 0.44 -0.08 -0.01 0.03 -0.01 3 1 0.00 0.00 0.00 0.24 0.41 0.59 0.02 0.03 0.04 4 1 0.00 0.00 0.00 -0.44 0.01 -0.04 -0.04 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.01 0.06 0.01 0.00 0.02 0.01 0.01 0.05 9 6 -0.01 0.02 -0.07 0.00 0.00 0.00 -0.01 0.01 -0.05 10 1 0.18 0.10 0.68 -0.01 0.00 -0.03 0.13 0.07 0.48 11 1 -0.10 -0.30 0.16 0.00 0.02 -0.01 -0.06 -0.17 0.10 12 6 -0.01 0.00 0.05 0.00 0.00 0.00 0.02 -0.04 -0.06 13 1 -0.10 -0.05 -0.39 -0.01 0.00 -0.04 0.15 0.06 0.52 14 1 0.14 -0.23 -0.09 0.02 -0.04 -0.02 -0.31 0.49 0.22 15 1 0.10 0.29 -0.16 0.00 0.01 0.00 -0.03 -0.09 0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3139.5645 3167.5506 3818.7591 Red. masses -- 1.1030 1.1015 1.0683 Frc consts -- 6.4059 6.5117 9.1790 IR Inten -- 19.0280 3.4986 57.2976 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 -0.02 -0.04 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.15 0.29 0.41 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.84 -0.04 0.06 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 9 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.05 -0.03 -0.18 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.06 0.16 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.08 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 -0.04 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.25 0.39 0.19 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.23 0.64 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 0.68 -0.71 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 -- 835.609411653.556431906.89723 X 0.99895 -0.04299 -0.01579 Y 0.04265 0.99886 -0.02137 Z 0.01669 0.02068 0.99965 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10365 0.05238 0.04542 Rotational constants (GHZ): 2.15979 1.09143 0.94643 1 imaginary frequencies ignored. Zero-point vibrational energy 420273.6 (Joules/Mol) 100.44779 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.35 120.39 180.16 214.95 258.93 (Kelvin) 305.40 325.83 351.34 410.26 416.19 488.49 521.15 724.84 841.87 890.05 991.28 1111.74 1199.46 1356.80 1398.64 1405.78 1457.12 1475.97 1535.87 1563.97 1640.08 1687.99 1722.81 1787.72 1803.20 1878.85 1937.04 1963.78 2031.20 2038.06 2049.41 2058.78 2129.74 2136.97 2153.12 2165.90 2175.54 2525.54 4347.71 4373.41 4391.71 4405.70 4473.80 4498.44 4501.28 4517.13 4557.39 5494.34 Zero-point correction= 0.160074 (Hartree/Particle) Thermal correction to Energy= 0.170771 Thermal correction to Enthalpy= 0.171715 Thermal correction to Gibbs Free Energy= 0.123419 Sum of electronic and zero-point Energies= -497.650609 Sum of electronic and thermal Energies= -497.639912 Sum of electronic and thermal Enthalpies= -497.638968 Sum of electronic and thermal Free Energies= -497.687264 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.160 37.761 101.648 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.356 Vibrational 105.383 31.800 30.300 Vibration 1 0.598 1.968 4.141 Vibration 2 0.601 1.960 3.803 Vibration 3 0.610 1.928 3.018 Vibration 4 0.618 1.903 2.680 Vibration 5 0.629 1.867 2.329 Vibration 6 0.643 1.822 2.024 Vibration 7 0.650 1.801 1.907 Vibration 8 0.660 1.772 1.772 Vibration 9 0.683 1.701 1.503 Vibration 10 0.686 1.694 1.478 Vibration 11 0.719 1.597 1.214 Vibration 12 0.736 1.550 1.113 Vibration 13 0.859 1.242 0.649 Vibration 14 0.942 1.064 0.476 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.170344D-56 -56.768674 -130.714701 Total V=0 0.724406D+17 16.859982 38.821544 Vib (Bot) 0.237576D-70 -70.624198 -162.618225 Vib (Bot) 1 0.292753D+01 0.466502 1.074161 Vib (Bot) 2 0.245978D+01 0.390896 0.900071 Vib (Bot) 3 0.163001D+01 0.212190 0.488587 Vib (Bot) 4 0.135749D+01 0.132736 0.305637 Vib (Bot) 5 0.111604D+01 0.047681 0.109789 Vib (Bot) 6 0.934842D+00 -0.029262 -0.067377 Vib (Bot) 7 0.871056D+00 -0.059954 -0.138049 Vib (Bot) 8 0.801436D+00 -0.096131 -0.221350 Vib (Bot) 9 0.672418D+00 -0.172360 -0.396875 Vib (Bot) 10 0.661362D+00 -0.179561 -0.413454 Vib (Bot) 11 0.547073D+00 -0.261955 -0.603174 Vib (Bot) 12 0.505269D+00 -0.296477 -0.682664 Vib (Bot) 13 0.325136D+00 -0.487935 -1.123513 Vib (Bot) 14 0.259086D+00 -0.586556 -1.350596 Vib (Bot) 15 0.236745D+00 -0.625720 -1.440774 Vib (V=0) 0.101032D+04 3.004458 6.918020 Vib (V=0) 1 0.346993D+01 0.540320 1.244133 Vib (V=0) 2 0.301008D+01 0.478578 1.101967 Vib (V=0) 3 0.220497D+01 0.343403 0.790716 Vib (V=0) 4 0.194664D+01 0.289286 0.666106 Vib (V=0) 5 0.172293D+01 0.236267 0.544025 Vib (V=0) 6 0.156016D+01 0.193168 0.444786 Vib (V=0) 7 0.150436D+01 0.177352 0.408367 Vib (V=0) 8 0.144462D+01 0.159752 0.367844 Vib (V=0) 9 0.133794D+01 0.126437 0.291132 Vib (V=0) 10 0.132910D+01 0.123556 0.284499 Vib (V=0) 11 0.124114D+01 0.093821 0.216030 Vib (V=0) 12 0.121084D+01 0.083088 0.191316 Vib (V=0) 13 0.109642D+01 0.039976 0.092048 Vib (V=0) 14 0.106314D+01 0.026590 0.061226 Vib (V=0) 15 0.105322D+01 0.022517 0.051848 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.581060D+06 5.764221 13.272610 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001151 -0.000003481 0.000004452 2 1 -0.000002213 0.000002809 -0.000000903 3 1 -0.000000702 0.000000636 -0.000001840 4 1 -0.000003006 0.000003070 -0.000001842 5 6 -0.000005908 -0.000002008 -0.000040627 6 1 -0.000005060 -0.000003454 0.000000201 7 6 0.000011008 0.000025939 -0.000010762 8 1 -0.000002370 -0.000001918 0.000001975 9 6 -0.000000123 -0.000000783 0.000002023 10 1 -0.000000076 -0.000000601 0.000001803 11 1 -0.000000137 0.000001280 0.000000919 12 6 0.000000088 -0.000001816 0.000000716 13 1 -0.000000954 0.000000029 -0.000000363 14 1 -0.000000785 -0.000000458 0.000002008 15 1 -0.000000479 -0.000002217 0.000001450 16 8 0.000103130 0.000006586 0.000048284 17 8 -0.000087900 0.000001372 -0.000023216 18 1 -0.000009955 0.000000027 0.000006469 19 8 -0.000026685 0.000004665 0.000010848 20 8 0.000030974 -0.000029679 -0.000001594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103130 RMS 0.000021160 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000099356 RMS 0.000011495 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 --- -0.10534 0.00151 0.00202 0.00271 0.00359 Eigenvalues --- 0.00483 0.00930 0.01387 0.02648 0.03074 Eigenvalues --- 0.03304 0.03786 0.03845 0.04370 0.04422 Eigenvalues --- 0.04556 0.04580 0.05005 0.06572 0.07034 Eigenvalues --- 0.07409 0.09647 0.10523 0.12263 0.12303 Eigenvalues --- 0.12519 0.12931 0.13888 0.14345 0.14933 Eigenvalues --- 0.16139 0.17018 0.19128 0.20743 0.21900 Eigenvalues --- 0.24502 0.27223 0.28954 0.29030 0.30262 Eigenvalues --- 0.30404 0.31721 0.33362 0.33445 0.33708 Eigenvalues --- 0.33937 0.34210 0.34501 0.34637 0.34882 Eigenvalues --- 0.35386 0.35604 0.46180 0.52296 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A35 1 -0.75919 0.55856 0.18147 -0.09882 0.07496 A13 D5 R7 D23 D2 1 0.07294 -0.06809 -0.06645 -0.06008 -0.05982 Angle between quadratic step and forces= 73.80 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028082 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06720 0.00000 0.00000 -0.00001 -0.00001 2.06719 R2 2.05670 0.00000 0.00000 -0.00001 -0.00001 2.05669 R3 2.05308 0.00000 0.00000 0.00001 0.00001 2.05309 R4 2.83182 0.00000 0.00000 0.00002 0.00002 2.83184 R5 2.49205 -0.00001 0.00000 0.00011 0.00011 2.49216 R6 2.91199 0.00000 0.00000 0.00007 0.00007 2.91206 R7 2.60484 -0.00003 0.00000 -0.00012 -0.00012 2.60473 R8 2.39569 0.00000 0.00000 -0.00009 -0.00009 2.39560 R9 2.07199 0.00000 0.00000 0.00000 0.00000 2.07200 R10 2.86239 0.00000 0.00000 -0.00001 -0.00001 2.86238 R11 2.67897 -0.00002 0.00000 -0.00010 -0.00010 2.67888 R12 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R13 2.06401 0.00000 0.00000 0.00000 0.00000 2.06400 R14 2.87999 0.00000 0.00000 0.00000 0.00000 2.87998 R15 2.06198 0.00000 0.00000 0.00000 0.00000 2.06197 R16 2.05841 0.00000 0.00000 0.00000 0.00000 2.05840 R17 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R18 2.68786 0.00010 0.00000 0.00031 0.00031 2.68817 R19 1.82118 0.00000 0.00000 0.00000 0.00000 1.82119 R20 2.63400 -0.00003 0.00000 -0.00010 -0.00010 2.63390 A1 1.89539 0.00000 0.00000 0.00002 0.00002 1.89542 A2 1.88879 0.00000 0.00000 -0.00001 -0.00001 1.88878 A3 1.92201 0.00000 0.00000 -0.00001 -0.00001 1.92200 A4 1.90352 0.00000 0.00000 0.00000 0.00000 1.90352 A5 1.91226 0.00000 0.00000 0.00002 0.00002 1.91228 A6 1.94111 0.00000 0.00000 -0.00002 -0.00002 1.94109 A7 1.96160 0.00000 0.00000 -0.00005 -0.00005 1.96155 A8 2.07155 0.00000 0.00000 0.00001 0.00001 2.07156 A9 2.03638 -0.00001 0.00000 -0.00001 -0.00001 2.03637 A10 1.52480 0.00000 0.00000 -0.00007 -0.00007 1.52473 A11 1.91758 0.00000 0.00000 0.00011 0.00011 1.91768 A12 1.88582 0.00000 0.00000 0.00001 0.00001 1.88583 A13 2.32610 -0.00001 0.00000 -0.00005 -0.00005 2.32605 A14 1.85088 0.00000 0.00000 -0.00004 -0.00004 1.85084 A15 2.04531 0.00000 0.00000 -0.00001 -0.00001 2.04529 A16 1.80558 0.00000 0.00000 -0.00001 -0.00001 1.80557 A17 1.93335 0.00000 0.00000 -0.00001 -0.00001 1.93334 A18 1.90681 0.00000 0.00000 0.00004 0.00004 1.90685 A19 1.91457 0.00000 0.00000 0.00004 0.00004 1.91461 A20 1.90087 0.00000 0.00000 0.00002 0.00002 1.90089 A21 1.87871 0.00000 0.00000 -0.00001 -0.00001 1.87870 A22 1.96217 0.00000 0.00000 -0.00001 -0.00001 1.96216 A23 1.86519 0.00000 0.00000 0.00001 0.00001 1.86520 A24 1.93112 0.00000 0.00000 0.00000 0.00000 1.93112 A25 1.92248 0.00000 0.00000 0.00000 0.00000 1.92248 A26 1.93847 0.00000 0.00000 0.00000 0.00000 1.93847 A27 1.93167 0.00000 0.00000 0.00000 0.00000 1.93167 A28 1.93689 0.00000 0.00000 -0.00001 -0.00001 1.93689 A29 1.88378 0.00000 0.00000 0.00001 0.00001 1.88379 A30 1.88350 0.00000 0.00000 -0.00001 -0.00001 1.88349 A31 1.88753 0.00000 0.00000 0.00000 0.00000 1.88753 A32 1.92651 0.00001 0.00000 0.00002 0.00002 1.92653 A33 1.75574 0.00002 0.00000 0.00005 0.00005 1.75578 A34 1.81095 0.00000 0.00000 -0.00004 -0.00004 1.81091 A35 1.63206 0.00001 0.00000 0.00002 0.00002 1.63208 D1 -2.90364 0.00000 0.00000 -0.00022 -0.00022 -2.90386 D2 -1.16325 0.00000 0.00000 -0.00033 -0.00033 -1.16358 D3 1.14209 0.00000 0.00000 -0.00032 -0.00032 1.14177 D4 -0.81996 0.00000 0.00000 -0.00019 -0.00019 -0.82015 D5 0.92043 0.00000 0.00000 -0.00030 -0.00030 0.92013 D6 -3.05742 0.00000 0.00000 -0.00029 -0.00029 -3.05771 D7 1.28580 0.00000 0.00000 -0.00019 -0.00019 1.28561 D8 3.02619 0.00000 0.00000 -0.00030 -0.00030 3.02589 D9 -0.95166 0.00000 0.00000 -0.00029 -0.00029 -0.95195 D10 2.24392 0.00000 0.00000 -0.00009 -0.00009 2.24384 D11 0.14858 0.00000 0.00000 -0.00006 -0.00006 0.14852 D12 -1.74074 0.00000 0.00000 -0.00004 -0.00004 -1.74079 D13 -0.51002 0.00000 0.00000 0.00004 0.00004 -0.50998 D14 1.65835 0.00000 0.00000 -0.00001 -0.00001 1.65834 D15 -2.51600 0.00000 0.00000 0.00002 0.00002 -2.51598 D16 1.48270 0.00000 0.00000 -0.00006 -0.00006 1.48264 D17 -2.63212 0.00000 0.00000 -0.00011 -0.00011 -2.63223 D18 -0.52328 0.00000 0.00000 -0.00007 -0.00007 -0.52336 D19 -2.87975 0.00000 0.00000 0.00003 0.00003 -2.87972 D20 -0.71138 0.00000 0.00000 -0.00002 -0.00002 -0.71140 D21 1.39745 0.00000 0.00000 0.00001 0.00001 1.39747 D22 0.86426 0.00000 0.00000 0.00012 0.00012 0.86438 D23 -1.39435 0.00000 0.00000 0.00009 0.00009 -1.39426 D24 -3.03154 0.00000 0.00000 0.00014 0.00014 -3.03141 D25 0.30133 0.00000 0.00000 0.00015 0.00015 0.30148 D26 1.07930 0.00000 0.00000 -0.00014 -0.00014 1.07916 D27 -0.93689 0.00000 0.00000 -0.00015 -0.00015 -0.93704 D28 -3.05722 0.00000 0.00000 -0.00014 -0.00014 -3.05736 D29 -3.07776 0.00000 0.00000 -0.00021 -0.00021 -3.07798 D30 1.18923 0.00000 0.00000 -0.00022 -0.00022 1.18901 D31 -0.93110 0.00000 0.00000 -0.00021 -0.00021 -0.93131 D32 -0.97136 0.00000 0.00000 -0.00014 -0.00014 -0.97151 D33 -2.98756 0.00000 0.00000 -0.00015 -0.00015 -2.98771 D34 1.17530 0.00000 0.00000 -0.00014 -0.00014 1.17516 D35 0.78070 0.00001 0.00000 0.00017 0.00017 0.78088 D36 -1.18488 0.00000 0.00000 0.00021 0.00021 -1.18467 D37 2.97591 0.00000 0.00000 0.00017 0.00017 2.97608 D38 1.02704 0.00000 0.00000 -0.00012 -0.00012 1.02692 D39 3.11917 0.00000 0.00000 -0.00011 -0.00011 3.11906 D40 -1.06821 0.00000 0.00000 -0.00011 -0.00011 -1.06832 D41 -3.12655 0.00000 0.00000 -0.00011 -0.00011 -3.12666 D42 -1.03442 0.00000 0.00000 -0.00010 -0.00010 -1.03451 D43 1.06139 0.00000 0.00000 -0.00009 -0.00009 1.06129 D44 -1.06812 0.00000 0.00000 -0.00010 -0.00010 -1.06822 D45 1.02401 0.00000 0.00000 -0.00009 -0.00009 1.02393 D46 3.11982 0.00000 0.00000 -0.00008 -0.00008 3.11973 D47 1.89375 -0.00001 0.00000 -0.00154 -0.00154 1.89220 D48 -0.61724 -0.00001 0.00000 -0.00018 -0.00018 -0.61742 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001642 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-3.185755D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0884 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4985 -DE/DX = 0.0 ! ! R5 R(5,6) 1.3187 -DE/DX = 0.0 ! ! R6 R(5,7) 1.541 -DE/DX = 0.0 ! ! R7 R(5,16) 1.3784 -DE/DX = 0.0 ! ! R8 R(6,20) 1.2677 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0965 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5147 -DE/DX = 0.0 ! ! R11 R(7,19) 1.4177 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0922 -DE/DX = 0.0 ! ! R14 R(9,12) 1.524 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0912 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0893 -DE/DX = 0.0 ! ! R17 R(12,15) 1.089 -DE/DX = 0.0 ! ! R18 R(16,17) 1.4224 -DE/DX = 0.0001 ! ! R19 R(17,18) 0.9637 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3939 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5981 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2194 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.1229 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0637 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.5645 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.2175 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.3912 -DE/DX = 0.0 ! ! A8 A(1,5,7) 118.6911 -DE/DX = 0.0 ! ! A9 A(1,5,16) 116.6758 -DE/DX = 0.0 ! ! A10 A(6,5,7) 87.3645 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.8691 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.0496 -DE/DX = 0.0 ! ! A13 A(5,6,20) 133.2757 -DE/DX = 0.0 ! ! A14 A(5,7,8) 106.0476 -DE/DX = 0.0 ! ! A15 A(5,7,9) 117.1876 -DE/DX = 0.0 ! ! A16 A(5,7,19) 103.4521 -DE/DX = 0.0 ! ! A17 A(8,7,9) 110.7728 -DE/DX = 0.0 ! ! A18 A(8,7,19) 109.2523 -DE/DX = 0.0 ! ! A19 A(9,7,19) 109.6966 -DE/DX = 0.0 ! ! A20 A(7,9,10) 108.9121 -DE/DX = 0.0 ! ! A21 A(7,9,11) 107.6424 -DE/DX = 0.0 ! ! A22 A(7,9,12) 112.4241 -DE/DX = 0.0 ! ! A23 A(10,9,11) 106.8675 -DE/DX = 0.0 ! ! A24 A(10,9,12) 110.6449 -DE/DX = 0.0 ! ! A25 A(11,9,12) 110.1499 -DE/DX = 0.0 ! ! A26 A(9,12,13) 111.0664 -DE/DX = 0.0 ! ! A27 A(9,12,14) 110.6763 -DE/DX = 0.0 ! ! A28 A(9,12,15) 110.9757 -DE/DX = 0.0 ! ! A29 A(13,12,14) 107.9328 -DE/DX = 0.0 ! ! A30 A(13,12,15) 107.9167 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.1475 -DE/DX = 0.0 ! ! A32 A(5,16,17) 110.3809 -DE/DX = 0.0 ! ! A33 A(16,17,18) 100.5963 -DE/DX = 0.0 ! ! A34 A(7,19,20) 103.7599 -DE/DX = 0.0 ! ! A35 A(6,20,19) 93.5101 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -166.3662 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -66.649 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 65.4369 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -46.9804 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 52.7368 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -175.1773 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 73.6706 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 173.3878 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -54.5263 -DE/DX = 0.0 ! ! D10 D(1,5,6,20) 128.5673 -DE/DX = 0.0 ! ! D11 D(7,5,6,20) 8.5129 -DE/DX = 0.0 ! ! D12 D(16,5,6,20) -99.7373 -DE/DX = 0.0 ! ! D13 D(1,5,7,8) -29.2218 -DE/DX = 0.0 ! ! D14 D(1,5,7,9) 95.0163 -DE/DX = 0.0 ! ! D15 D(1,5,7,19) -144.1562 -DE/DX = 0.0 ! ! D16 D(6,5,7,8) 84.9525 -DE/DX = 0.0 ! ! D17 D(6,5,7,9) -150.8094 -DE/DX = 0.0 ! ! D18 D(6,5,7,19) -29.9819 -DE/DX = 0.0 ! ! D19 D(16,5,7,8) -164.9974 -DE/DX = 0.0 ! ! D20 D(16,5,7,9) -40.7593 -DE/DX = 0.0 ! ! D21 D(16,5,7,19) 80.0683 -DE/DX = 0.0 ! ! D22 D(1,5,16,17) 49.5187 -DE/DX = 0.0 ! ! D23 D(6,5,16,17) -79.8905 -DE/DX = 0.0 ! ! D24 D(7,5,16,17) -173.6946 -DE/DX = 0.0 ! ! D25 D(5,6,20,19) 17.2647 -DE/DX = 0.0 ! ! D26 D(5,7,9,10) 61.8394 -DE/DX = 0.0 ! ! D27 D(5,7,9,11) -53.6799 -DE/DX = 0.0 ! ! D28 D(5,7,9,12) -175.1658 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -176.3428 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) 68.1378 -DE/DX = 0.0 ! ! D31 D(8,7,9,12) -53.3481 -DE/DX = 0.0 ! ! D32 D(19,7,9,10) -55.655 -DE/DX = 0.0 ! ! D33 D(19,7,9,11) -171.1744 -DE/DX = 0.0 ! ! D34 D(19,7,9,12) 67.3397 -DE/DX = 0.0 ! ! D35 D(5,7,19,20) 44.731 -DE/DX = 0.0 ! ! D36 D(8,7,19,20) -67.8887 -DE/DX = 0.0 ! ! D37 D(9,7,19,20) 170.507 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 58.845 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 178.7155 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -61.2039 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) -179.1381 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -59.2677 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 60.813 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -61.1988 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 58.6716 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 178.7523 -DE/DX = 0.0 ! ! D47 D(5,16,17,18) 108.5037 -DE/DX = 0.0 ! ! 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Job cpu time: 2 days 17 hours 31 minutes 50.3 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 11:29:55 2017.