Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224519/Gau-3374.inp" -scrdir="/scratch/7224519/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 3385. 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-ss-14-ts035.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 0.43269 0.0433 2.00036 1 -0.48895 0.51076 2.37313 1 0.38915 -1.02959 2.20983 1 1.2781 0.4752 2.54532 6 0.5995 0.24676 0.51395 1 1.61788 -0.54095 0.06534 6 -0.31976 -0.55566 -0.45826 6 -1.79601 -0.68374 -0.09092 1 -1.88998 -1.08082 0.92666 1 -2.23252 -1.43534 -0.76151 6 -2.56366 0.63847 -0.22738 1 -2.49891 1.03266 -1.24849 1 -3.6233 0.48891 0.00728 1 -2.17688 1.40906 0.44902 8 0.76598 1.6004 0.29019 8 1.0099 1.86349 -1.12395 1 1.91202 2.23127 -1.0699 1 -0.19539 -0.13196 -1.46039 8 0.27425 -1.85899 -0.4095 8 1.6739 -1.61291 -0.56459 Add virtual bond connecting atoms C5 and H6 Dist= 2.58D+00. Add virtual bond connecting atoms O20 and H6 Dist= 2.35D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0986 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.094 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0946 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5095 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.3634 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5602 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.3821 calculate D2E/DX2 analytically ! ! R8 R(6,20) 1.2446 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.5267 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.0951 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.4331 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0963 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0978 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.535 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0965 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0956 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0959 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4589 calculate D2E/DX2 analytically ! ! R19 R(16,17) 0.9757 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4296 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5986 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.1265 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.6837 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.8048 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 108.9728 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.5909 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.1883 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 118.6313 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 107.7429 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 86.4404 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 115.0007 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 118.2827 calculate D2E/DX2 analytically ! ! A13 A(5,6,20) 134.2481 calculate D2E/DX2 analytically ! ! A14 A(5,7,8) 117.5786 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 107.7181 calculate D2E/DX2 analytically ! ! A16 A(5,7,19) 101.6726 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 111.2518 calculate D2E/DX2 analytically ! ! A18 A(8,7,19) 108.4399 calculate D2E/DX2 analytically ! ! A19 A(18,7,19) 109.6287 calculate D2E/DX2 analytically ! ! A20 A(7,8,9) 109.67 calculate D2E/DX2 analytically ! ! A21 A(7,8,10) 107.1553 calculate D2E/DX2 analytically ! ! A22 A(7,8,11) 112.9506 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 106.554 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 110.5871 calculate D2E/DX2 analytically ! ! A25 A(10,8,11) 109.6687 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 111.2805 calculate D2E/DX2 analytically ! ! A27 A(8,11,13) 110.3081 calculate D2E/DX2 analytically ! ! A28 A(8,11,14) 111.9822 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 107.7984 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 107.5279 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 107.7681 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 110.7132 calculate D2E/DX2 analytically ! ! A33 A(15,16,17) 99.7217 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 104.2156 calculate D2E/DX2 analytically ! ! A35 A(6,20,19) 92.825 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -169.4177 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -72.8089 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,15) 65.048 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -49.4415 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 47.1674 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,15) -174.9758 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 70.1154 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 166.7242 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,15) -55.4189 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,20) 103.4997 calculate D2E/DX2 analytically ! ! D11 D(7,5,6,20) -15.6236 calculate D2E/DX2 analytically ! ! D12 D(15,5,6,20) -135.2809 calculate D2E/DX2 analytically ! ! D13 D(1,5,7,8) 42.1336 calculate D2E/DX2 analytically ! ! D14 D(1,5,7,18) 168.7295 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,19) -76.05 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,8) 152.0852 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,18) -81.3188 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,19) 33.9016 calculate D2E/DX2 analytically ! ! D19 D(15,5,7,8) -91.3391 calculate D2E/DX2 analytically ! ! D20 D(15,5,7,18) 35.2568 calculate D2E/DX2 analytically ! ! D21 D(15,5,7,19) 150.4773 calculate D2E/DX2 analytically ! ! D22 D(1,5,15,16) 176.766 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,16) 54.7623 calculate D2E/DX2 analytically ! ! D24 D(7,5,15,16) -45.2067 calculate D2E/DX2 analytically ! ! D25 D(5,6,20,19) -11.1486 calculate D2E/DX2 analytically ! ! D26 D(5,7,8,9) -53.4181 calculate D2E/DX2 analytically ! ! D27 D(5,7,8,10) -168.6962 calculate D2E/DX2 analytically ! ! D28 D(5,7,8,11) 70.423 calculate D2E/DX2 analytically ! ! D29 D(18,7,8,9) -178.2753 calculate D2E/DX2 analytically ! ! D30 D(18,7,8,10) 66.4466 calculate D2E/DX2 analytically ! ! D31 D(18,7,8,11) -54.4342 calculate D2E/DX2 analytically ! ! D32 D(19,7,8,9) 61.0862 calculate D2E/DX2 analytically ! ! D33 D(19,7,8,10) -54.1918 calculate D2E/DX2 analytically ! ! D34 D(19,7,8,11) -175.0727 calculate D2E/DX2 analytically ! ! D35 D(5,7,19,20) -46.9957 calculate D2E/DX2 analytically ! ! D36 D(8,7,19,20) -171.5517 calculate D2E/DX2 analytically ! ! D37 D(18,7,19,20) 66.8086 calculate D2E/DX2 analytically ! ! D38 D(7,8,11,12) 58.1438 calculate D2E/DX2 analytically ! ! D39 D(7,8,11,13) 177.7422 calculate D2E/DX2 analytically ! ! D40 D(7,8,11,14) -62.2388 calculate D2E/DX2 analytically ! ! D41 D(9,8,11,12) -178.5212 calculate D2E/DX2 analytically ! ! D42 D(9,8,11,13) -58.9228 calculate D2E/DX2 analytically ! ! D43 D(9,8,11,14) 61.0962 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,12) -61.2971 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,13) 58.3014 calculate D2E/DX2 analytically ! ! D46 D(10,8,11,14) 178.3203 calculate D2E/DX2 analytically ! ! D47 D(5,15,16,17) -116.5342 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,6) 34.616 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 0.432687 0.043304 2.000359 2 1 0 -0.488951 0.510756 2.373126 3 1 0 0.389154 -1.029589 2.209832 4 1 0 1.278103 0.475199 2.545318 5 6 0 0.599504 0.246762 0.513949 6 1 0 1.617882 -0.540949 0.065342 7 6 0 -0.319755 -0.555662 -0.458259 8 6 0 -1.796007 -0.683744 -0.090918 9 1 0 -1.889979 -1.080821 0.926656 10 1 0 -2.232524 -1.435342 -0.761509 11 6 0 -2.563664 0.638473 -0.227382 12 1 0 -2.498911 1.032662 -1.248489 13 1 0 -3.623298 0.488908 0.007277 14 1 0 -2.176879 1.409057 0.449023 15 8 0 0.765979 1.600403 0.290187 16 8 0 1.009901 1.863492 -1.123949 17 1 0 1.912018 2.231268 -1.069902 18 1 0 -0.195388 -0.131963 -1.460388 19 8 0 0.274247 -1.858986 -0.409497 20 8 0 1.673896 -1.612908 -0.564587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098582 0.000000 3 H 1.094017 1.780561 0.000000 4 H 1.094642 1.775780 1.779654 0.000000 5 C 1.509516 2.170476 2.132918 2.153866 0.000000 6 H 2.343145 3.297074 2.519401 2.701534 1.363389 7 C 2.640025 3.030283 2.801048 3.554898 1.560163 8 C 3.141515 3.034261 3.191863 4.212249 2.640110 9 H 2.794865 2.566763 2.616030 3.883041 2.851373 10 H 4.113108 4.080843 3.983302 5.187463 3.532230 11 C 3.780896 3.329172 4.176311 4.740643 3.272406 12 H 4.486436 4.174736 4.955177 5.382339 3.650206 13 H 4.541140 3.927066 4.822536 5.519563 4.259977 14 H 3.328928 2.712604 3.953728 4.147703 3.010556 15 O 2.336735 2.664735 3.277788 2.571764 1.382074 16 O 3.661634 4.038067 4.457504 3.932278 2.337724 17 H 4.049952 4.536436 4.869185 4.068838 2.858241 18 H 3.521643 3.898089 3.823341 4.311091 2.161780 19 O 3.074283 3.733783 2.749907 3.897060 2.322223 20 O 3.295844 4.221139 3.112591 3.766743 2.403317 6 7 8 9 10 6 H 0.000000 7 C 2.007190 0.000000 8 C 3.420445 1.526651 0.000000 9 H 3.652179 2.158561 1.096338 0.000000 10 H 4.038471 2.127083 1.097788 1.758671 0.000000 11 C 4.354544 2.552330 1.534985 2.177528 2.166946 12 H 4.598955 2.809975 2.186343 3.093358 2.529655 13 H 5.341717 3.495890 2.173418 2.512708 2.495601 14 H 4.283684 2.851700 2.194633 2.551458 3.091778 15 O 2.315531 2.527371 3.453453 3.827292 4.394637 16 O 2.750525 2.839619 3.927936 4.613379 4.639719 17 H 3.010063 3.622416 4.817173 5.423224 5.542235 18 H 2.404801 1.095103 2.177588 3.077328 2.517370 19 O 1.941146 1.433133 2.401799 2.659835 2.566571 20 O 1.244606 2.259141 3.623249 3.899760 3.915409 11 12 13 14 15 11 C 0.000000 12 H 1.096466 0.000000 13 H 1.095563 1.771119 0.000000 14 H 1.095868 1.768311 1.770294 0.000000 15 O 3.504242 3.653678 4.536652 2.953346 0.000000 16 O 3.882637 3.607984 4.963435 3.582781 1.458936 17 H 4.824787 4.574368 5.902191 4.438721 1.887124 18 H 2.778958 2.589879 3.780223 3.153871 2.643829 19 O 3.784733 4.093402 4.569154 4.174348 3.563528 20 O 4.810337 4.987893 5.727558 4.998814 3.446784 16 17 18 19 20 16 O 0.000000 17 H 0.975702 0.000000 18 H 2.355367 3.190376 0.000000 19 O 3.861149 4.455177 2.075461 0.000000 20 O 3.583173 3.884551 2.547524 1.429554 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432687 0.043304 2.000359 2 1 0 -0.488951 0.510756 2.373126 3 1 0 0.389154 -1.029589 2.209832 4 1 0 1.278103 0.475199 2.545318 5 6 0 0.599504 0.246762 0.513949 6 1 0 1.617882 -0.540949 0.065342 7 6 0 -0.319755 -0.555662 -0.458259 8 6 0 -1.796007 -0.683744 -0.090918 9 1 0 -1.889979 -1.080821 0.926656 10 1 0 -2.232524 -1.435342 -0.761509 11 6 0 -2.563664 0.638473 -0.227382 12 1 0 -2.498911 1.032662 -1.248489 13 1 0 -3.623298 0.488908 0.007277 14 1 0 -2.176879 1.409057 0.449023 15 8 0 0.765979 1.600403 0.290187 16 8 0 1.009901 1.863492 -1.123949 17 1 0 1.912018 2.231268 -1.069902 18 1 0 -0.195388 -0.131963 -1.460388 19 8 0 0.274247 -1.858986 -0.409497 20 8 0 1.673896 -1.612908 -0.564587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5364043 1.4637037 1.0989608 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.9440925456 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.9316378531 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.18D-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) = -497.811847204 A.U. after 20 cycles NFock= 20 Conv=0.40D-08 -V/T= 2.0065 = 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 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 0.86764315D+02 **** Warning!!: The largest beta MO coefficient is 0.86564991D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.75D-01 9.18D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.93D-02 4.09D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 9.26D-04 7.21D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.41D-05 5.64D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 3.78D-07 6.03D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 5.67D-09 5.82D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 7.37D-11 6.77D-07. 48 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 8.04D-13 7.68D-08. 18 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.93D-14 1.22D-08. 11 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.72D-14 6.92D-09. 9 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.34D-14 5.56D-09. 4 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 6.98D-15 4.19D-09. 4 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 8.11D-15 4.41D-09. 4 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.72D-14 7.32D-09. 4 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 2.10D-14 7.76D-09. 4 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 5.49D-15 3.21D-09. 4 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 1.35D-14 7.11D-09. 4 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 3.32D-14 8.81D-09. 4 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 7.67D-15 5.77D-09. 4 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 8.55D-15 4.03D-09. 4 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 1.80D-14 6.51D-09. 2 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 6.64D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 527 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 -- -19.36293 -19.34014 -19.31104 -19.29899 -10.38151 Alpha occ. eigenvalues -- -10.35683 -10.30421 -10.30018 -10.28757 -1.26284 Alpha occ. eigenvalues -- -1.22143 -1.06343 -0.98092 -0.89277 -0.86318 Alpha occ. eigenvalues -- -0.79310 -0.73189 -0.68422 -0.64185 -0.63055 Alpha occ. eigenvalues -- -0.60179 -0.57140 -0.54917 -0.54568 -0.51907 Alpha occ. eigenvalues -- -0.51411 -0.49794 -0.48557 -0.47406 -0.46573 Alpha occ. eigenvalues -- -0.45602 -0.44300 -0.42241 -0.41651 -0.40680 Alpha occ. eigenvalues -- -0.33590 -0.30619 Alpha virt. eigenvalues -- 0.02579 0.03028 0.03478 0.04493 0.05092 Alpha virt. eigenvalues -- 0.05319 0.05991 0.06133 0.06397 0.07036 Alpha virt. eigenvalues -- 0.07835 0.08234 0.09695 0.10626 0.11152 Alpha virt. eigenvalues -- 0.11437 0.11753 0.12052 0.12400 0.13000 Alpha virt. eigenvalues -- 0.13120 0.13802 0.13915 0.14752 0.15220 Alpha virt. eigenvalues -- 0.15532 0.16111 0.16611 0.16947 0.17487 Alpha virt. eigenvalues -- 0.17886 0.18393 0.18654 0.19400 0.20158 Alpha virt. eigenvalues -- 0.20311 0.21424 0.22358 0.22619 0.22921 Alpha virt. eigenvalues -- 0.23923 0.24082 0.25025 0.25292 0.25390 Alpha virt. eigenvalues -- 0.26658 0.26804 0.27097 0.27561 0.28222 Alpha virt. eigenvalues -- 0.28521 0.28784 0.29397 0.29606 0.29809 Alpha virt. eigenvalues -- 0.30683 0.31233 0.32174 0.32739 0.33159 Alpha virt. eigenvalues -- 0.33504 0.34172 0.34483 0.34795 0.35364 Alpha virt. eigenvalues -- 0.35998 0.36491 0.37314 0.37772 0.37937 Alpha virt. eigenvalues -- 0.38404 0.38859 0.39292 0.39367 0.40046 Alpha virt. eigenvalues -- 0.40425 0.40662 0.41197 0.41238 0.41579 Alpha virt. eigenvalues -- 0.42091 0.43293 0.43803 0.44249 0.45095 Alpha virt. eigenvalues -- 0.45244 0.45828 0.46341 0.47167 0.47372 Alpha virt. eigenvalues -- 0.47608 0.48201 0.49495 0.49785 0.50470 Alpha virt. eigenvalues -- 0.50890 0.51538 0.52136 0.52805 0.53156 Alpha virt. eigenvalues -- 0.53856 0.54042 0.54814 0.55040 0.55366 Alpha virt. eigenvalues -- 0.56084 0.57086 0.57305 0.58116 0.58485 Alpha virt. eigenvalues -- 0.58936 0.59880 0.60411 0.61037 0.62358 Alpha virt. eigenvalues -- 0.62984 0.63591 0.64367 0.64439 0.65439 Alpha virt. eigenvalues -- 0.66159 0.66766 0.67608 0.68112 0.69141 Alpha virt. eigenvalues -- 0.70070 0.70438 0.71152 0.72477 0.73196 Alpha virt. eigenvalues -- 0.74048 0.74116 0.74861 0.75577 0.76293 Alpha virt. eigenvalues -- 0.76615 0.78064 0.78317 0.78956 0.80267 Alpha virt. eigenvalues -- 0.80699 0.81254 0.81880 0.82303 0.82517 Alpha virt. eigenvalues -- 0.83686 0.84558 0.84916 0.85779 0.86275 Alpha virt. eigenvalues -- 0.86558 0.87243 0.87441 0.88018 0.88890 Alpha virt. eigenvalues -- 0.89078 0.89544 0.91037 0.91491 0.92639 Alpha virt. eigenvalues -- 0.92860 0.93322 0.94218 0.94848 0.96017 Alpha virt. eigenvalues -- 0.96426 0.97057 0.98383 0.98675 0.99068 Alpha virt. eigenvalues -- 0.99376 1.00193 1.00962 1.01455 1.01828 Alpha virt. eigenvalues -- 1.02498 1.03070 1.03451 1.03943 1.04389 Alpha virt. eigenvalues -- 1.04989 1.05944 1.07275 1.08185 1.08393 Alpha virt. eigenvalues -- 1.09239 1.09861 1.10318 1.11429 1.12262 Alpha virt. eigenvalues -- 1.12428 1.13778 1.13973 1.15005 1.15388 Alpha virt. eigenvalues -- 1.16375 1.16959 1.17520 1.18151 1.18530 Alpha virt. eigenvalues -- 1.18695 1.20632 1.21321 1.21990 1.22517 Alpha virt. eigenvalues -- 1.23068 1.23398 1.23836 1.24801 1.24813 Alpha virt. eigenvalues -- 1.26134 1.26903 1.28236 1.29338 1.30204 Alpha virt. eigenvalues -- 1.31575 1.32683 1.33303 1.33357 1.35113 Alpha virt. eigenvalues -- 1.35236 1.36139 1.36681 1.37381 1.38123 Alpha virt. eigenvalues -- 1.39995 1.40268 1.41700 1.42006 1.42863 Alpha virt. eigenvalues -- 1.43676 1.45074 1.45575 1.45959 1.46836 Alpha virt. eigenvalues -- 1.47987 1.48236 1.48969 1.49806 1.49932 Alpha virt. eigenvalues -- 1.51130 1.51753 1.52742 1.53126 1.53378 Alpha virt. eigenvalues -- 1.54801 1.56101 1.57273 1.57662 1.58069 Alpha virt. eigenvalues -- 1.58964 1.59460 1.59936 1.60149 1.60733 Alpha virt. eigenvalues -- 1.61340 1.62373 1.63555 1.63635 1.64599 Alpha virt. eigenvalues -- 1.65779 1.66072 1.67063 1.67205 1.68543 Alpha virt. eigenvalues -- 1.69505 1.70023 1.70152 1.70938 1.72877 Alpha virt. eigenvalues -- 1.74378 1.74695 1.75713 1.76100 1.77344 Alpha virt. eigenvalues -- 1.77756 1.78242 1.79167 1.80438 1.81711 Alpha virt. eigenvalues -- 1.82206 1.82693 1.83331 1.84897 1.86326 Alpha virt. eigenvalues -- 1.87025 1.87379 1.88312 1.89237 1.90056 Alpha virt. eigenvalues -- 1.91134 1.91260 1.92978 1.94079 1.94934 Alpha virt. eigenvalues -- 1.95794 1.96949 1.98193 1.98937 2.00453 Alpha virt. eigenvalues -- 2.00894 2.02881 2.03222 2.03883 2.05317 Alpha virt. eigenvalues -- 2.07349 2.07451 2.10233 2.10426 2.11444 Alpha virt. eigenvalues -- 2.12059 2.13394 2.14138 2.14728 2.15845 Alpha virt. eigenvalues -- 2.16913 2.18364 2.19227 2.19709 2.21104 Alpha virt. eigenvalues -- 2.22544 2.23229 2.24021 2.26411 2.26604 Alpha virt. eigenvalues -- 2.27565 2.28614 2.29292 2.30464 2.31574 Alpha virt. eigenvalues -- 2.31737 2.33537 2.35810 2.36668 2.37198 Alpha virt. eigenvalues -- 2.38386 2.40043 2.40336 2.42344 2.44211 Alpha virt. eigenvalues -- 2.44603 2.45573 2.47412 2.49512 2.51212 Alpha virt. eigenvalues -- 2.52169 2.53525 2.54892 2.57217 2.58341 Alpha virt. eigenvalues -- 2.59267 2.62823 2.63508 2.64946 2.66482 Alpha virt. eigenvalues -- 2.69373 2.70561 2.71639 2.72281 2.74038 Alpha virt. eigenvalues -- 2.74717 2.77080 2.78054 2.81476 2.83190 Alpha virt. eigenvalues -- 2.85519 2.86263 2.86775 2.90406 2.91712 Alpha virt. eigenvalues -- 2.94815 2.96267 2.98394 3.00281 3.01997 Alpha virt. eigenvalues -- 3.05613 3.07788 3.08107 3.10708 3.12374 Alpha virt. eigenvalues -- 3.12791 3.15504 3.17323 3.20041 3.21496 Alpha virt. eigenvalues -- 3.21799 3.23769 3.25606 3.27210 3.27889 Alpha virt. eigenvalues -- 3.29044 3.30322 3.32689 3.34357 3.35887 Alpha virt. eigenvalues -- 3.37441 3.38429 3.39646 3.42234 3.42362 Alpha virt. eigenvalues -- 3.42856 3.44043 3.46628 3.46860 3.47900 Alpha virt. eigenvalues -- 3.49218 3.50291 3.52300 3.53346 3.54496 Alpha virt. eigenvalues -- 3.56785 3.58577 3.59580 3.59903 3.61681 Alpha virt. eigenvalues -- 3.62391 3.64021 3.65182 3.66211 3.66810 Alpha virt. eigenvalues -- 3.68159 3.69054 3.70531 3.72021 3.72755 Alpha virt. eigenvalues -- 3.75030 3.75410 3.77413 3.78368 3.79199 Alpha virt. eigenvalues -- 3.79583 3.80431 3.82124 3.84438 3.84841 Alpha virt. eigenvalues -- 3.86287 3.89194 3.89362 3.90782 3.93769 Alpha virt. eigenvalues -- 3.94408 3.95384 3.96677 3.97622 3.99091 Alpha virt. eigenvalues -- 4.00177 4.01281 4.02136 4.03438 4.05556 Alpha virt. eigenvalues -- 4.05783 4.07272 4.08177 4.08882 4.10013 Alpha virt. eigenvalues -- 4.12316 4.12973 4.15364 4.16921 4.17425 Alpha virt. eigenvalues -- 4.20605 4.21586 4.22440 4.23432 4.25132 Alpha virt. eigenvalues -- 4.26351 4.27557 4.29478 4.31204 4.32533 Alpha virt. eigenvalues -- 4.34125 4.36174 4.37935 4.39415 4.40082 Alpha virt. eigenvalues -- 4.41849 4.43057 4.45013 4.45516 4.46718 Alpha virt. eigenvalues -- 4.48430 4.51420 4.52615 4.53705 4.55707 Alpha virt. eigenvalues -- 4.57574 4.58348 4.60139 4.60946 4.61874 Alpha virt. eigenvalues -- 4.62652 4.64247 4.65506 4.67039 4.69923 Alpha virt. eigenvalues -- 4.70429 4.71585 4.73755 4.75254 4.77202 Alpha virt. eigenvalues -- 4.79309 4.81262 4.81970 4.84853 4.86982 Alpha virt. eigenvalues -- 4.88187 4.88440 4.91849 4.93030 4.95079 Alpha virt. eigenvalues -- 4.95409 4.96259 4.97571 4.99148 5.01748 Alpha virt. eigenvalues -- 5.02635 5.03710 5.05314 5.06316 5.08001 Alpha virt. eigenvalues -- 5.09738 5.11666 5.13234 5.15359 5.16977 Alpha virt. eigenvalues -- 5.19001 5.19888 5.22531 5.23864 5.24713 Alpha virt. eigenvalues -- 5.25405 5.28204 5.29871 5.31471 5.34770 Alpha virt. eigenvalues -- 5.37126 5.39042 5.40885 5.42675 5.45789 Alpha virt. eigenvalues -- 5.47294 5.47574 5.50566 5.51094 5.57052 Alpha virt. eigenvalues -- 5.60324 5.62606 5.63524 5.68030 5.70510 Alpha virt. eigenvalues -- 5.73854 5.77822 5.79024 5.83345 5.87595 Alpha virt. eigenvalues -- 5.88638 5.90785 5.92724 5.95761 5.99504 Alpha virt. eigenvalues -- 6.01899 6.03787 6.05764 6.09080 6.13480 Alpha virt. eigenvalues -- 6.17663 6.20697 6.25937 6.27705 6.29925 Alpha virt. eigenvalues -- 6.33086 6.40501 6.46403 6.50260 6.51483 Alpha virt. eigenvalues -- 6.52424 6.53849 6.56949 6.59105 6.60411 Alpha virt. eigenvalues -- 6.63828 6.65280 6.65985 6.69141 6.70511 Alpha virt. eigenvalues -- 6.71905 6.73105 6.75605 6.79515 6.81857 Alpha virt. eigenvalues -- 6.84639 6.86671 6.91416 6.91732 6.94303 Alpha virt. eigenvalues -- 6.95180 6.97898 6.99971 7.02645 7.04724 Alpha virt. eigenvalues -- 7.06311 7.07419 7.10524 7.16029 7.17870 Alpha virt. eigenvalues -- 7.19389 7.26527 7.29829 7.33699 7.44508 Alpha virt. eigenvalues -- 7.46504 7.52569 7.57059 7.61591 7.67092 Alpha virt. eigenvalues -- 7.79985 7.90642 7.95982 8.12548 8.31466 Alpha virt. eigenvalues -- 8.37715 13.96998 14.70104 15.06429 15.47133 Alpha virt. eigenvalues -- 16.95642 17.13365 17.88115 18.47795 18.95713 Beta occ. eigenvalues -- -19.35951 -19.34010 -19.31017 -19.28871 -10.37460 Beta occ. eigenvalues -- -10.35655 -10.30445 -10.29998 -10.28757 -1.25743 Beta occ. eigenvalues -- -1.21070 -1.05822 -0.96385 -0.88583 -0.85739 Beta occ. eigenvalues -- -0.78787 -0.72634 -0.67889 -0.62873 -0.62324 Beta occ. eigenvalues -- -0.58974 -0.56367 -0.54401 -0.54106 -0.51452 Beta occ. eigenvalues -- -0.49898 -0.49543 -0.48130 -0.46468 -0.45866 Beta occ. eigenvalues -- -0.45066 -0.43915 -0.41496 -0.40202 -0.38969 Beta occ. eigenvalues -- -0.32112 Beta virt. eigenvalues -- -0.04892 0.02671 0.03145 0.03535 0.04561 Beta virt. eigenvalues -- 0.05171 0.05443 0.06121 0.06218 0.06520 Beta virt. eigenvalues -- 0.07154 0.07879 0.08348 0.09793 0.10728 Beta virt. eigenvalues -- 0.11330 0.11541 0.11810 0.12110 0.12568 Beta virt. eigenvalues -- 0.13069 0.13415 0.13900 0.13996 0.14864 Beta virt. eigenvalues -- 0.15260 0.15590 0.16262 0.16647 0.17003 Beta virt. eigenvalues -- 0.17541 0.18041 0.18468 0.18784 0.19655 Beta virt. eigenvalues -- 0.20355 0.20475 0.21565 0.22451 0.22865 Beta virt. eigenvalues -- 0.22998 0.24159 0.24443 0.25189 0.25544 Beta virt. eigenvalues -- 0.25694 0.26841 0.27061 0.27237 0.27754 Beta virt. eigenvalues -- 0.28338 0.28706 0.29191 0.29480 0.29799 Beta virt. eigenvalues -- 0.29974 0.30918 0.31366 0.32264 0.32846 Beta virt. eigenvalues -- 0.33254 0.33596 0.34271 0.34751 0.34871 Beta virt. eigenvalues -- 0.35483 0.36096 0.36795 0.37528 0.37867 Beta virt. eigenvalues -- 0.38039 0.38482 0.39050 0.39446 0.39658 Beta virt. eigenvalues -- 0.40157 0.40528 0.40998 0.41289 0.41393 Beta virt. eigenvalues -- 0.41712 0.42191 0.43432 0.43890 0.44373 Beta virt. eigenvalues -- 0.45276 0.45525 0.45903 0.46482 0.47305 Beta virt. eigenvalues -- 0.47431 0.47690 0.48378 0.49570 0.49857 Beta virt. eigenvalues -- 0.50659 0.50993 0.51615 0.52319 0.52881 Beta virt. eigenvalues -- 0.53217 0.54019 0.54212 0.54873 0.55109 Beta virt. eigenvalues -- 0.55558 0.56146 0.57206 0.57369 0.58224 Beta virt. eigenvalues -- 0.58610 0.59093 0.60006 0.60460 0.61150 Beta virt. eigenvalues -- 0.62416 0.63114 0.63779 0.64449 0.64510 Beta virt. eigenvalues -- 0.65577 0.66213 0.66872 0.67708 0.68166 Beta virt. eigenvalues -- 0.69186 0.70138 0.70497 0.71246 0.72571 Beta virt. eigenvalues -- 0.73352 0.74169 0.74217 0.74937 0.75725 Beta virt. eigenvalues -- 0.76364 0.76742 0.78192 0.78437 0.79059 Beta virt. eigenvalues -- 0.80384 0.80759 0.81384 0.81972 0.82366 Beta virt. eigenvalues -- 0.82585 0.83751 0.84647 0.84985 0.85835 Beta virt. eigenvalues -- 0.86368 0.86698 0.87321 0.87520 0.88135 Beta virt. eigenvalues -- 0.88977 0.89173 0.89633 0.91165 0.91588 Beta virt. eigenvalues -- 0.92685 0.92922 0.93420 0.94463 0.94957 Beta virt. eigenvalues -- 0.96155 0.96613 0.97102 0.98505 0.98769 Beta virt. eigenvalues -- 0.99286 0.99466 1.00390 1.01010 1.01522 Beta virt. eigenvalues -- 1.01947 1.02566 1.03138 1.03483 1.04059 Beta virt. eigenvalues -- 1.04457 1.05084 1.06052 1.07462 1.08365 Beta virt. eigenvalues -- 1.08491 1.09335 1.09916 1.10447 1.11483 Beta virt. eigenvalues -- 1.12346 1.12489 1.13834 1.14056 1.15066 Beta virt. eigenvalues -- 1.15562 1.16431 1.17101 1.17593 1.18240 Beta virt. eigenvalues -- 1.18550 1.18807 1.20665 1.21364 1.22036 Beta virt. eigenvalues -- 1.22615 1.23146 1.23435 1.24027 1.24862 Beta virt. eigenvalues -- 1.24930 1.26204 1.26983 1.28281 1.29495 Beta virt. eigenvalues -- 1.30362 1.31686 1.32763 1.33409 1.33434 Beta virt. eigenvalues -- 1.35237 1.35393 1.36254 1.36743 1.37494 Beta virt. eigenvalues -- 1.38241 1.40064 1.40387 1.41831 1.42089 Beta virt. eigenvalues -- 1.42924 1.43750 1.45136 1.45761 1.46000 Beta virt. eigenvalues -- 1.46964 1.48043 1.48404 1.49078 1.49876 Beta virt. eigenvalues -- 1.50032 1.51241 1.51876 1.52904 1.53209 Beta virt. eigenvalues -- 1.53475 1.55071 1.56211 1.57385 1.57879 Beta virt. eigenvalues -- 1.58191 1.59085 1.59548 1.60106 1.60259 Beta virt. eigenvalues -- 1.60898 1.61425 1.62440 1.63625 1.63801 Beta virt. eigenvalues -- 1.64743 1.65934 1.66318 1.67309 1.67399 Beta virt. eigenvalues -- 1.68679 1.69621 1.70102 1.70275 1.71031 Beta virt. eigenvalues -- 1.72977 1.74507 1.74982 1.75854 1.76317 Beta virt. eigenvalues -- 1.77528 1.77901 1.78467 1.79451 1.80504 Beta virt. eigenvalues -- 1.81807 1.82341 1.82986 1.83556 1.85232 Beta virt. eigenvalues -- 1.86409 1.87095 1.87583 1.88415 1.89416 Beta virt. eigenvalues -- 1.90279 1.91239 1.91446 1.93126 1.94165 Beta virt. eigenvalues -- 1.95364 1.95895 1.97126 1.98299 1.99043 Beta virt. eigenvalues -- 2.00562 2.01105 2.03128 2.03441 2.04081 Beta virt. eigenvalues -- 2.05489 2.07483 2.07614 2.10402 2.10538 Beta virt. eigenvalues -- 2.11594 2.12219 2.13497 2.14304 2.14925 Beta virt. eigenvalues -- 2.16006 2.16998 2.18478 2.19336 2.19905 Beta virt. eigenvalues -- 2.21281 2.22995 2.23328 2.24179 2.26601 Beta virt. eigenvalues -- 2.26713 2.27835 2.29087 2.29580 2.30749 Beta virt. eigenvalues -- 2.31784 2.31920 2.33810 2.36269 2.36898 Beta virt. eigenvalues -- 2.37420 2.38546 2.40436 2.40586 2.42553 Beta virt. eigenvalues -- 2.44483 2.44795 2.45914 2.47646 2.49824 Beta virt. eigenvalues -- 2.51511 2.52503 2.53836 2.55088 2.57485 Beta virt. eigenvalues -- 2.58639 2.59519 2.63189 2.63817 2.65269 Beta virt. eigenvalues -- 2.66700 2.69632 2.70787 2.71980 2.72460 Beta virt. eigenvalues -- 2.74343 2.74910 2.77417 2.78362 2.81659 Beta virt. eigenvalues -- 2.83420 2.85814 2.86529 2.86987 2.90912 Beta virt. eigenvalues -- 2.92040 2.95066 2.96586 2.98848 3.00749 Beta virt. eigenvalues -- 3.02326 3.05950 3.08085 3.08365 3.10947 Beta virt. eigenvalues -- 3.12564 3.13090 3.15812 3.17557 3.20327 Beta virt. eigenvalues -- 3.21798 3.22101 3.24055 3.25796 3.27529 Beta virt. eigenvalues -- 3.28101 3.29333 3.30742 3.32992 3.34638 Beta virt. eigenvalues -- 3.36022 3.37575 3.38900 3.40351 3.42413 Beta virt. eigenvalues -- 3.42596 3.43210 3.44268 3.46876 3.47440 Beta virt. eigenvalues -- 3.48089 3.49384 3.50651 3.52508 3.53666 Beta virt. eigenvalues -- 3.54686 3.57055 3.58729 3.59941 3.60178 Beta virt. eigenvalues -- 3.62016 3.62561 3.64220 3.65550 3.66482 Beta virt. eigenvalues -- 3.67033 3.68366 3.69235 3.70719 3.72286 Beta virt. eigenvalues -- 3.72908 3.75227 3.75563 3.77618 3.78562 Beta virt. eigenvalues -- 3.79453 3.79800 3.80562 3.82568 3.84911 Beta virt. eigenvalues -- 3.85400 3.86568 3.89422 3.89804 3.91219 Beta virt. eigenvalues -- 3.94038 3.94720 3.95523 3.97015 3.98081 Beta virt. eigenvalues -- 3.99290 4.00580 4.01606 4.02350 4.03560 Beta virt. eigenvalues -- 4.05747 4.06155 4.08166 4.08434 4.09046 Beta virt. eigenvalues -- 4.10248 4.12522 4.13457 4.15520 4.17135 Beta virt. eigenvalues -- 4.17849 4.20890 4.21773 4.22657 4.23880 Beta virt. eigenvalues -- 4.25607 4.26850 4.27753 4.29750 4.31463 Beta virt. eigenvalues -- 4.32859 4.34885 4.36446 4.38124 4.39776 Beta virt. eigenvalues -- 4.40476 4.42151 4.43469 4.45130 4.45731 Beta virt. eigenvalues -- 4.46895 4.48673 4.51801 4.53008 4.53919 Beta virt. eigenvalues -- 4.55947 4.57773 4.58522 4.60363 4.61235 Beta virt. eigenvalues -- 4.62126 4.62887 4.64492 4.65706 4.67172 Beta virt. eigenvalues -- 4.70124 4.70599 4.71810 4.73922 4.75443 Beta virt. eigenvalues -- 4.77316 4.79502 4.81521 4.82377 4.85146 Beta virt. eigenvalues -- 4.87144 4.88462 4.88633 4.92027 4.93198 Beta virt. eigenvalues -- 4.95203 4.95559 4.96606 4.97797 4.99395 Beta virt. eigenvalues -- 5.01918 5.02748 5.03927 5.05507 5.06589 Beta virt. eigenvalues -- 5.08159 5.09893 5.11770 5.13469 5.15481 Beta virt. eigenvalues -- 5.17102 5.19083 5.20141 5.22791 5.24036 Beta virt. eigenvalues -- 5.24862 5.25615 5.28372 5.30122 5.31637 Beta virt. eigenvalues -- 5.34903 5.37280 5.39217 5.41022 5.42793 Beta virt. eigenvalues -- 5.46056 5.47430 5.47822 5.50669 5.51235 Beta virt. eigenvalues -- 5.57118 5.60990 5.62789 5.63796 5.68184 Beta virt. eigenvalues -- 5.70672 5.74175 5.78020 5.79226 5.84387 Beta virt. eigenvalues -- 5.87708 5.88700 5.90947 5.92891 5.95801 Beta virt. eigenvalues -- 5.99694 6.02211 6.03922 6.05986 6.09300 Beta virt. eigenvalues -- 6.13970 6.18606 6.21309 6.26164 6.28189 Beta virt. eigenvalues -- 6.30359 6.33351 6.40662 6.47177 6.50403 Beta virt. eigenvalues -- 6.51574 6.52691 6.54067 6.57794 6.59309 Beta virt. eigenvalues -- 6.61174 6.64334 6.66366 6.66839 6.69316 Beta virt. eigenvalues -- 6.71006 6.72850 6.73823 6.76012 6.79910 Beta virt. eigenvalues -- 6.82662 6.84973 6.87051 6.91822 6.92086 Beta virt. eigenvalues -- 6.94826 6.95867 6.98258 7.01279 7.03871 Beta virt. eigenvalues -- 7.06027 7.07180 7.07865 7.11686 7.16835 Beta virt. eigenvalues -- 7.18725 7.20578 7.27160 7.31060 7.34919 Beta virt. eigenvalues -- 7.45267 7.47379 7.53757 7.57785 7.62684 Beta virt. eigenvalues -- 7.68081 7.80375 7.91606 7.97586 8.12678 Beta virt. eigenvalues -- 8.31697 8.38196 13.98281 14.70419 15.06580 Beta virt. eigenvalues -- 15.47405 16.95952 17.13569 17.88449 18.48015 Beta virt. eigenvalues -- 18.95845 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.477226 0.336785 0.409821 0.470401 -0.439875 -0.152473 2 H 0.336785 0.399589 -0.016820 -0.012722 0.022827 -0.006692 3 H 0.409821 -0.016820 0.419908 -0.038172 -0.046807 -0.030600 4 H 0.470401 -0.012722 -0.038172 0.535183 -0.087391 -0.026429 5 C -0.439875 0.022827 -0.046807 -0.087391 6.559428 0.153256 6 H -0.152473 -0.006692 -0.030600 -0.026429 0.153256 0.524543 7 C -0.167798 -0.041003 -0.038433 -0.025283 -0.105882 -0.021656 8 C -0.092314 -0.013622 -0.015470 0.010316 0.053259 0.029712 9 H -0.011950 -0.008656 -0.005309 0.002886 -0.063652 0.001323 10 H -0.007760 0.000721 -0.003927 0.000556 -0.000625 0.004062 11 C 0.036098 0.010452 0.005416 0.000336 -0.031647 -0.003921 12 H 0.003680 -0.000390 0.000570 0.000605 0.003015 -0.001234 13 H -0.001691 -0.000092 0.000311 -0.000305 0.001862 0.000504 14 H 0.010324 0.003291 0.002347 -0.001952 -0.028733 0.001271 15 O 0.053800 0.013570 0.004462 0.014920 -0.323996 -0.036414 16 O 0.021694 -0.002948 0.004576 -0.001089 -0.139310 0.004035 17 H -0.007432 -0.001002 -0.000227 0.000128 0.018224 0.002063 18 H 0.030362 0.003856 0.004283 -0.004231 -0.063352 -0.013111 19 O 0.026153 0.000379 0.013944 0.013052 0.093177 -0.020650 20 O 0.005333 -0.001592 0.023626 -0.000183 -0.224483 0.082555 7 8 9 10 11 12 1 C -0.167798 -0.092314 -0.011950 -0.007760 0.036098 0.003680 2 H -0.041003 -0.013622 -0.008656 0.000721 0.010452 -0.000390 3 H -0.038433 -0.015470 -0.005309 -0.003927 0.005416 0.000570 4 H -0.025283 0.010316 0.002886 0.000556 0.000336 0.000605 5 C -0.105882 0.053259 -0.063652 -0.000625 -0.031647 0.003015 6 H -0.021656 0.029712 0.001323 0.004062 -0.003921 -0.001234 7 C 5.939045 -0.142501 -0.028548 -0.128364 0.032464 -0.002802 8 C -0.142501 5.753513 0.474850 0.489174 -0.035839 0.001707 9 H -0.028548 0.474850 0.565963 -0.026716 -0.030179 -0.000284 10 H -0.128364 0.489174 -0.026716 0.570002 -0.100841 -0.011805 11 C 0.032464 -0.035839 -0.030179 -0.100841 5.827750 0.421729 12 H -0.002802 0.001707 -0.000284 -0.011805 0.421729 0.362853 13 H 0.003136 -0.045102 -0.018336 -0.007958 0.451302 -0.001216 14 H -0.023262 0.019152 -0.004134 0.010815 0.318104 0.006522 15 O 0.034896 -0.000151 0.006339 0.000925 0.004779 -0.002623 16 O -0.015504 -0.004814 -0.003146 0.000164 0.016261 0.001190 17 H 0.013800 -0.000976 -0.000025 -0.000068 -0.000697 -0.000006 18 H 0.326602 -0.122549 0.003614 -0.030752 0.013616 0.000096 19 O -0.300296 0.045987 0.019989 0.009191 0.016092 0.002293 20 O 0.007772 -0.007832 -0.001534 -0.002078 -0.007635 -0.000479 13 14 15 16 17 18 1 C -0.001691 0.010324 0.053800 0.021694 -0.007432 0.030362 2 H -0.000092 0.003291 0.013570 -0.002948 -0.001002 0.003856 3 H 0.000311 0.002347 0.004462 0.004576 -0.000227 0.004283 4 H -0.000305 -0.001952 0.014920 -0.001089 0.000128 -0.004231 5 C 0.001862 -0.028733 -0.323996 -0.139310 0.018224 -0.063352 6 H 0.000504 0.001271 -0.036414 0.004035 0.002063 -0.013111 7 C 0.003136 -0.023262 0.034896 -0.015504 0.013800 0.326602 8 C -0.045102 0.019152 -0.000151 -0.004814 -0.000976 -0.122549 9 H -0.018336 -0.004134 0.006339 -0.003146 -0.000025 0.003614 10 H -0.007958 0.010815 0.000925 0.000164 -0.000068 -0.030752 11 C 0.451302 0.318104 0.004779 0.016261 -0.000697 0.013616 12 H -0.001216 0.006522 -0.002623 0.001190 -0.000006 0.000096 13 H 0.411721 -0.017476 -0.001148 0.002852 -0.000178 -0.000858 14 H -0.017476 0.371222 0.022917 0.001246 0.000026 -0.000793 15 O -0.001148 0.022917 8.806953 -0.149440 0.019165 0.007699 16 O 0.002852 0.001246 -0.149440 8.446237 0.149442 -0.049141 17 H -0.000178 0.000026 0.019165 0.149442 0.649394 0.005578 18 H -0.000858 -0.000793 0.007699 -0.049141 0.005578 0.620701 19 O -0.000071 0.001543 -0.005028 0.016064 -0.001630 -0.087764 20 O 0.000158 -0.001288 0.030600 -0.008245 -0.003049 0.018332 19 20 1 C 0.026153 0.005333 2 H 0.000379 -0.001592 3 H 0.013944 0.023626 4 H 0.013052 -0.000183 5 C 0.093177 -0.224483 6 H -0.020650 0.082555 7 C -0.300296 0.007772 8 C 0.045987 -0.007832 9 H 0.019989 -0.001534 10 H 0.009191 -0.002078 11 C 0.016092 -0.007635 12 H 0.002293 -0.000479 13 H -0.000071 0.000158 14 H 0.001543 -0.001288 15 O -0.005028 0.030600 16 O 0.016064 -0.008245 17 H -0.001630 -0.003049 18 H -0.087764 0.018332 19 O 8.861716 -0.163412 20 O -0.163412 8.800045 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.013311 0.001670 -0.001686 0.009432 -0.084473 0.005628 2 H 0.001670 0.024553 -0.001606 -0.006877 0.007407 -0.000673 3 H -0.001686 -0.001606 -0.000578 0.004939 -0.009031 0.001208 4 H 0.009432 -0.006877 0.004939 0.014151 -0.028359 0.000342 5 C -0.084473 0.007407 -0.009031 -0.028359 0.944208 0.064497 6 H 0.005628 -0.000673 0.001208 0.000342 0.064497 -0.085519 7 C 0.022461 -0.001578 0.002627 0.001905 -0.041973 -0.000581 8 C 0.000856 -0.001588 0.000061 0.001150 -0.018817 -0.004461 9 H 0.000594 -0.002859 0.001232 0.001015 -0.008418 -0.000828 10 H 0.000405 0.000122 0.000102 -0.000021 0.002801 -0.000606 11 C -0.002037 0.000181 -0.000556 -0.000311 0.007092 0.000181 12 H 0.000101 0.000075 0.000000 -0.000002 0.000074 0.000044 13 H -0.000672 -0.000255 -0.000141 0.000021 -0.000095 0.000104 14 H 0.000833 0.001849 -0.000050 -0.000518 0.004782 -0.000198 15 O 0.016488 -0.001846 0.001346 0.006727 -0.117370 -0.010095 16 O 0.001293 -0.000316 -0.000235 0.000562 -0.021891 0.000507 17 H -0.000490 -0.000027 0.000050 -0.000067 0.007727 0.000080 18 H 0.000462 -0.000649 0.000224 0.000538 -0.030314 -0.005654 19 O -0.005715 0.001203 -0.001751 -0.001284 0.008528 0.004908 20 O 0.014180 -0.001639 0.003203 0.004209 -0.138124 -0.054507 7 8 9 10 11 12 1 C 0.022461 0.000856 0.000594 0.000405 -0.002037 0.000101 2 H -0.001578 -0.001588 -0.002859 0.000122 0.000181 0.000075 3 H 0.002627 0.000061 0.001232 0.000102 -0.000556 0.000000 4 H 0.001905 0.001150 0.001015 -0.000021 -0.000311 -0.000002 5 C -0.041973 -0.018817 -0.008418 0.002801 0.007092 0.000074 6 H -0.000581 -0.004461 -0.000828 -0.000606 0.000181 0.000044 7 C 0.021174 -0.006920 0.003720 0.006202 0.004312 0.000027 8 C -0.006920 0.027798 0.000761 -0.003246 -0.000254 -0.000858 9 H 0.003720 0.000761 -0.001332 -0.000904 0.000115 -0.000104 10 H 0.006202 -0.003246 -0.000904 -0.002410 0.001069 0.000302 11 C 0.004312 -0.000254 0.000115 0.001069 0.001567 0.000251 12 H 0.000027 -0.000858 -0.000104 0.000302 0.000251 -0.000607 13 H -0.003254 0.005384 0.000934 -0.000346 -0.001377 -0.001014 14 H 0.002645 -0.006533 -0.002347 0.000857 -0.001572 0.001001 15 O 0.009740 0.000126 0.001204 -0.000183 -0.001969 -0.000035 16 O 0.002334 0.003512 0.000545 -0.000124 -0.000820 0.000122 17 H -0.000573 -0.000471 -0.000086 -0.000004 0.000115 -0.000016 18 H -0.003595 0.007027 0.002195 -0.000935 -0.002558 -0.000108 19 O -0.002178 0.006126 -0.000759 -0.000889 -0.000940 0.000015 20 O 0.014216 0.005130 0.002866 -0.000111 -0.000711 0.000004 13 14 15 16 17 18 1 C -0.000672 0.000833 0.016488 0.001293 -0.000490 0.000462 2 H -0.000255 0.001849 -0.001846 -0.000316 -0.000027 -0.000649 3 H -0.000141 -0.000050 0.001346 -0.000235 0.000050 0.000224 4 H 0.000021 -0.000518 0.006727 0.000562 -0.000067 0.000538 5 C -0.000095 0.004782 -0.117370 -0.021891 0.007727 -0.030314 6 H 0.000104 -0.000198 -0.010095 0.000507 0.000080 -0.005654 7 C -0.003254 0.002645 0.009740 0.002334 -0.000573 -0.003595 8 C 0.005384 -0.006533 0.000126 0.003512 -0.000471 0.007027 9 H 0.000934 -0.002347 0.001204 0.000545 -0.000086 0.002195 10 H -0.000346 0.000857 -0.000183 -0.000124 -0.000004 -0.000935 11 C -0.001377 -0.001572 -0.001969 -0.000820 0.000115 -0.002558 12 H -0.001014 0.001001 -0.000035 0.000122 -0.000016 -0.000108 13 H 0.004930 -0.004611 -0.000462 0.000262 -0.000005 0.000470 14 H -0.004611 0.006668 0.000350 -0.001613 0.000165 -0.002017 15 O -0.000462 0.000350 0.184196 -0.003533 -0.001812 0.003408 16 O 0.000262 -0.001613 -0.003533 0.010193 -0.002067 0.002764 17 H -0.000005 0.000165 -0.001812 -0.002067 0.002311 -0.000617 18 H 0.000470 -0.002017 0.003408 0.002764 -0.000617 0.014277 19 O 0.000078 -0.000164 -0.001900 0.000129 0.000027 -0.001076 20 O 0.000079 -0.000829 0.016856 0.002645 -0.001048 0.012426 19 20 1 C -0.005715 0.014180 2 H 0.001203 -0.001639 3 H -0.001751 0.003203 4 H -0.001284 0.004209 5 C 0.008528 -0.138124 6 H 0.004908 -0.054507 7 C -0.002178 0.014216 8 C 0.006126 0.005130 9 H -0.000759 0.002866 10 H -0.000889 -0.000111 11 C -0.000940 -0.000711 12 H 0.000015 0.000004 13 H 0.000078 0.000079 14 H -0.000164 -0.000829 15 O -0.001900 0.016856 16 O 0.000129 0.002645 17 H 0.000027 -0.001048 18 H -0.001076 0.012426 19 O 0.039209 -0.027754 20 O -0.027754 0.540538 Mulliken charges and spin densities: 1 2 1 C -1.000386 -0.033982 2 H 0.314070 0.017146 3 H 0.306502 -0.000640 4 H 0.149374 0.007551 5 C 0.650705 0.548249 6 H 0.509856 -0.085623 7 C 0.683617 0.030711 8 C -0.396501 0.014783 9 H 0.127506 -0.002456 10 H 0.235285 0.002081 11 C -0.943640 0.001777 12 H 0.216578 -0.000728 13 H 0.222585 0.000030 14 H 0.308857 -0.001303 15 O -0.502226 0.101236 16 O -0.290125 -0.005731 17 H 0.157473 0.003193 18 H 0.337811 -0.003734 19 O -0.540728 0.015811 20 O -0.546612 0.391629 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.230440 -0.009925 5 C 0.650705 0.548249 7 C 1.021428 0.026978 8 C -0.033710 0.014407 11 C -0.195620 -0.000224 15 O -0.502226 0.101236 16 O -0.132652 -0.002538 19 O -0.540728 0.015811 20 O -0.036757 0.306007 APT charges: 1 1 C -2.216181 2 H 0.609773 3 H 0.603977 4 H 0.627900 5 C 0.435558 6 H 0.707208 7 C 0.021449 8 C -1.097975 9 H 0.467386 10 H 0.698401 11 C -2.024971 12 H 0.500773 13 H 0.946086 14 H 0.324583 15 O -0.296378 16 O -0.766674 17 H 0.737481 18 H 0.620297 19 O -0.308433 20 O -0.590260 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.374531 5 C 0.435558 7 C 0.641746 8 C 0.067812 11 C -0.253529 15 O -0.296378 16 O -0.029193 19 O -0.308433 20 O 0.116948 Electronic spatial extent (au): = 1273.7497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8073 Y= 2.7638 Z= 1.3229 Tot= 3.1687 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4665 YY= -61.2512 ZZ= -52.5912 XY= 8.0623 XZ= 0.4994 YZ= -2.7953 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3031 YY= -6.4816 ZZ= 2.1785 XY= 8.0623 XZ= 0.4994 YZ= -2.7953 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.5521 YYY= 18.3660 ZZZ= -2.0134 XYY= 7.2296 XXY= 17.4176 XXZ= -4.7732 XZZ= 5.5268 YZZ= 2.3418 YYZ= -2.8394 XYZ= -7.8670 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -665.4327 YYYY= -557.2535 ZZZZ= -343.0529 XXXY= 49.5058 XXXZ= -15.3299 YYYX= 44.6641 YYYZ= -17.1667 ZZZX= -3.3225 ZZZY= -4.2188 XXYY= -190.3450 XXZZ= -169.0821 YYZZ= -146.0429 XXYZ= -15.8081 YYXZ= -13.0796 ZZXY= 9.9548 N-N= 5.099316378531D+02 E-N=-2.186529935175D+03 KE= 4.946211201589D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 94.665 -2.079 101.405 -4.603 2.869 92.908 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00642 -7.21725 -2.57529 -2.40741 2 H(1) 0.01339 59.83647 21.35114 19.95930 3 H(1) 0.00139 6.21772 2.21864 2.07401 4 H(1) 0.00378 16.87607 6.02180 5.62925 5 C(13) 0.05735 64.47792 23.00733 21.50752 6 H(1) -0.01779 -79.50332 -28.36876 -26.51945 7 C(13) -0.01483 -16.67500 -5.95005 -5.56218 8 C(13) 0.00665 7.47382 2.66684 2.49300 9 H(1) -0.00024 -1.09277 -0.38993 -0.36451 10 H(1) 0.00255 11.40862 4.07088 3.80551 11 C(13) -0.00030 -0.33920 -0.12103 -0.11314 12 H(1) 0.00001 0.06584 0.02349 0.02196 13 H(1) -0.00004 -0.18498 -0.06600 -0.06170 14 H(1) 0.00000 -0.00868 -0.00310 -0.00290 15 O(17) 0.02191 -13.28461 -4.74028 -4.43127 16 O(17) 0.02220 -13.45627 -4.80153 -4.48853 17 H(1) 0.00102 4.54917 1.62326 1.51744 18 H(1) -0.00046 -2.06904 -0.73829 -0.69016 19 O(17) 0.04046 -24.52635 -8.75161 -8.18111 20 O(17) 0.03428 -20.78322 -7.41597 -6.93253 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003536 -0.009880 0.013415 2 Atom -0.000984 -0.004475 0.005458 3 Atom -0.005749 -0.001713 0.007462 4 Atom -0.006420 -0.005092 0.011512 5 Atom 0.539905 -0.233106 -0.306799 6 Atom -0.033952 0.076953 -0.043002 7 Atom -0.017535 0.037412 -0.019877 8 Atom 0.022522 -0.009434 -0.013088 9 Atom 0.004622 -0.002579 -0.002043 10 Atom 0.003358 -0.001609 -0.001749 11 Atom 0.004511 -0.001709 -0.002801 12 Atom 0.002371 -0.001256 -0.001115 13 Atom 0.002675 -0.001212 -0.001462 14 Atom 0.004999 -0.001574 -0.003425 15 Atom 0.499791 -0.233011 -0.266780 16 Atom 0.024437 -0.008289 -0.016148 17 Atom -0.002847 0.001980 0.000867 18 Atom -0.002958 -0.005034 0.007992 19 Atom -0.135848 -0.078885 0.214733 20 Atom -0.862120 0.617781 0.244339 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003004 -0.011493 0.003800 2 Atom -0.001850 -0.006021 0.001215 3 Atom 0.001343 -0.003939 -0.007524 4 Atom 0.000122 0.003965 0.003189 5 Atom -0.299941 -0.140510 0.047427 6 Atom -0.081984 -0.048251 0.098881 7 Atom 0.030189 0.016860 0.044072 8 Atom 0.009901 -0.002279 -0.000886 9 Atom 0.003809 -0.002903 -0.000766 10 Atom 0.001844 0.001325 0.002071 11 Atom -0.001254 0.001291 -0.000174 12 Atom -0.001492 0.002367 -0.000643 13 Atom -0.000657 0.000247 0.000124 14 Atom -0.003378 -0.000194 0.000185 15 Atom -0.299440 0.183627 -0.069156 16 Atom 0.002532 -0.041123 0.019831 17 Atom 0.003450 -0.004489 -0.004498 18 Atom -0.001590 0.007273 0.000289 19 Atom -0.000150 0.089460 0.065543 20 Atom 0.072826 0.064094 1.307015 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0111 -1.495 -0.534 -0.499 0.4802 0.8726 0.0897 1 C(13) Bbb -0.0088 -1.185 -0.423 -0.395 0.7530 -0.4625 0.4680 Bcc 0.0200 2.681 0.956 0.894 -0.4499 0.1572 0.8792 Baa -0.0056 -3.006 -1.073 -1.003 0.6300 0.7310 0.2620 2 H(1) Bbb -0.0037 -1.985 -0.708 -0.662 -0.5794 0.6671 -0.4683 Bcc 0.0094 4.991 1.781 1.665 -0.5171 0.1433 0.8438 Baa -0.0071 -3.801 -1.356 -1.268 0.8288 0.3736 0.4166 3 H(1) Bbb -0.0055 -2.923 -1.043 -0.975 -0.5153 0.7997 0.3081 Bcc 0.0126 6.723 2.399 2.243 -0.2180 -0.4700 0.8553 Baa -0.0074 -3.957 -1.412 -1.320 0.9279 0.2834 -0.2421 4 H(1) Bbb -0.0055 -2.925 -1.044 -0.976 -0.3152 0.9434 -0.1035 Bcc 0.0129 6.883 2.456 2.296 0.1991 0.1724 0.9647 Baa -0.3359 -45.075 -16.084 -15.035 0.3366 0.9364 0.0991 5 C(13) Bbb -0.3294 -44.197 -15.770 -14.742 0.1095 -0.1434 0.9836 Bcc 0.6653 89.271 31.854 29.778 0.9353 -0.3202 -0.1508 Baa -0.0988 -52.716 -18.811 -17.584 0.0706 -0.4639 0.8831 6 H(1) Bbb -0.0770 -41.063 -14.652 -13.697 0.9080 0.3965 0.1357 Bcc 0.1758 93.779 33.463 31.281 -0.4131 0.7922 0.4492 Baa -0.0438 -5.879 -2.098 -1.961 -0.0281 -0.4687 0.8829 7 C(13) Bbb -0.0305 -4.098 -1.462 -1.367 0.9355 -0.3235 -0.1420 Bcc 0.0743 9.976 3.560 3.328 0.3522 0.8220 0.4475 Baa -0.0133 -1.784 -0.636 -0.595 0.0006 0.2224 0.9750 8 C(13) Bbb -0.0122 -1.638 -0.584 -0.546 -0.2808 0.9358 -0.2133 Bcc 0.0255 3.421 1.221 1.141 0.9598 0.2737 -0.0630 Baa -0.0044 -2.323 -0.829 -0.775 -0.4514 0.8449 -0.2870 9 H(1) Bbb -0.0029 -1.528 -0.545 -0.510 0.1535 0.3903 0.9078 Bcc 0.0072 3.851 1.374 1.284 0.8790 0.3657 -0.3059 Baa -0.0038 -2.011 -0.718 -0.671 -0.0555 0.7152 -0.6967 10 H(1) Bbb -0.0008 -0.431 -0.154 -0.144 -0.4708 0.5966 0.6500 Bcc 0.0046 2.443 0.872 0.815 0.8805 0.3641 0.3036 Baa -0.0030 -0.406 -0.145 -0.135 -0.1746 -0.0360 0.9840 11 C(13) Bbb -0.0019 -0.261 -0.093 -0.087 0.1772 0.9819 0.0674 Bcc 0.0050 0.667 0.238 0.223 0.9686 -0.1862 0.1650 Baa -0.0023 -1.242 -0.443 -0.414 -0.4836 -0.1565 0.8612 12 H(1) Bbb -0.0017 -0.926 -0.330 -0.309 0.1844 0.9436 0.2750 Bcc 0.0041 2.167 0.773 0.723 0.8557 -0.2918 0.4275 Baa -0.0016 -0.842 -0.300 -0.281 -0.1297 -0.5210 0.8437 13 H(1) Bbb -0.0012 -0.649 -0.232 -0.217 0.1077 0.8384 0.5343 Bcc 0.0028 1.491 0.532 0.497 0.9857 -0.1601 0.0526 Baa -0.0035 -1.842 -0.657 -0.614 -0.0570 -0.1988 0.9784 14 H(1) Bbb -0.0030 -1.590 -0.567 -0.530 0.3858 0.8995 0.2053 Bcc 0.0064 3.432 1.225 1.145 0.9208 -0.3891 -0.0254 Baa -0.3402 24.614 8.783 8.210 0.3135 0.9438 0.1049 15 O(17) Bbb -0.3085 22.320 7.964 7.445 -0.2323 -0.0309 0.9722 Bcc 0.6486 -46.935 -16.747 -15.656 0.9207 -0.3292 0.2096 Baa -0.0498 3.604 1.286 1.202 0.4533 -0.4065 0.7933 16 O(17) Bbb -0.0014 0.104 0.037 0.035 0.3387 0.9017 0.2686 Bcc 0.0512 -3.708 -1.323 -1.237 0.8245 -0.1470 -0.5464 Baa -0.0059 -3.136 -1.119 -1.046 0.8536 -0.0801 0.5148 17 H(1) Bbb -0.0028 -1.486 -0.530 -0.496 -0.2828 0.7587 0.5869 Bcc 0.0087 4.622 1.649 1.542 0.4375 0.6465 -0.6250 Baa -0.0075 -4.027 -1.437 -1.343 0.7660 0.5269 -0.3683 18 H(1) Bbb -0.0041 -2.179 -0.778 -0.727 -0.4607 0.8495 0.2571 Bcc 0.0116 6.207 2.215 2.070 0.4483 -0.0273 0.8935 Baa -0.1607 11.628 4.149 3.879 0.9419 0.2111 -0.2613 19 O(17) Bbb -0.0880 6.364 2.271 2.123 -0.2517 0.9586 -0.1332 Bcc 0.2486 -17.992 -6.420 -6.002 0.2224 0.1912 0.9560 Baa -0.8892 64.345 22.960 21.463 -0.0299 -0.6541 0.7558 20 O(17) Bbb -0.8657 62.641 22.352 20.895 0.9989 -0.0476 -0.0017 Bcc 1.7549 -126.986 -45.312 -42.358 0.0370 0.7549 0.6548 --------------------------------------------------------------------------------- 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 0.000564262 -0.000731814 -0.000847894 2 1 0.002881341 -0.001507017 -0.002607921 3 1 0.000042917 0.003507236 -0.001389680 4 1 -0.002895509 -0.001478620 -0.002546986 5 6 -0.005389204 0.007739722 -0.000310392 6 1 0.000793222 -0.010511692 -0.006060201 7 6 0.004807786 -0.007326466 0.001857221 8 6 0.000645076 0.001054873 -0.000179150 9 1 0.000728150 0.001585154 -0.003105457 10 1 0.002039844 0.002987733 0.002341125 11 6 0.000565991 -0.000706035 0.000014360 12 1 0.000283113 -0.001790311 0.003658459 13 1 0.004214169 0.000362688 -0.000815397 14 1 -0.000497397 -0.002938575 -0.002049774 15 8 0.002101367 -0.005878117 -0.014392434 16 8 0.007353440 0.000616163 0.017460472 17 1 -0.010951120 -0.004991434 -0.000341452 18 1 -0.000554786 -0.000619125 0.002732282 19 8 0.009739112 0.011590381 -0.001551158 20 8 -0.016471775 0.009035256 0.008133976 ------------------------------------------------------------------- Cartesian Forces: Max 0.017460472 RMS 0.005565630 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017982871 RMS 0.003820884 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 --- -0.08869 0.00165 0.00191 0.00205 0.00291 Eigenvalues --- 0.00473 0.00988 0.01216 0.02683 0.02840 Eigenvalues --- 0.03364 0.03568 0.03819 0.04265 0.04409 Eigenvalues --- 0.04491 0.04540 0.04899 0.05847 0.06927 Eigenvalues --- 0.06973 0.10192 0.10634 0.11197 0.12015 Eigenvalues --- 0.12088 0.12459 0.13824 0.13888 0.14462 Eigenvalues --- 0.15980 0.16643 0.17386 0.18926 0.20051 Eigenvalues --- 0.23584 0.25084 0.26779 0.27423 0.28424 Eigenvalues --- 0.28989 0.30155 0.31543 0.32341 0.32521 Eigenvalues --- 0.32785 0.32886 0.33187 0.33439 0.33556 Eigenvalues --- 0.33678 0.33972 0.43603 0.48389 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 0.72608 -0.61335 -0.14475 0.10468 -0.08079 R6 D5 A13 A35 D2 1 0.07104 0.06734 -0.06615 -0.06600 0.06389 RFO step: Lambda0=6.316542367D-04 Lambda=-5.04490705D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04681297 RMS(Int)= 0.00127658 Iteration 2 RMS(Cart)= 0.00135547 RMS(Int)= 0.00004081 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00004078 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07602 -0.00394 0.00000 -0.01147 -0.01147 2.06455 R2 2.06739 -0.00371 0.00000 -0.01092 -0.01092 2.05647 R3 2.06857 -0.00409 0.00000 -0.01206 -0.01206 2.05651 R4 2.85257 -0.00732 0.00000 -0.01934 -0.01934 2.83323 R5 2.57643 -0.00152 0.00000 -0.07551 -0.07550 2.50093 R6 2.94828 -0.00937 0.00000 -0.01392 -0.01389 2.93439 R7 2.61174 -0.01067 0.00000 -0.01818 -0.01818 2.59357 R8 2.35196 -0.01228 0.00000 0.03083 0.03082 2.38278 R9 2.88495 -0.00779 0.00000 -0.02268 -0.02268 2.86227 R10 2.06944 -0.00280 0.00000 -0.00687 -0.00687 2.06257 R11 2.70823 -0.01078 0.00000 -0.03678 -0.03680 2.67143 R12 2.07178 -0.00352 0.00000 -0.01020 -0.01020 2.06158 R13 2.07452 -0.00429 0.00000 -0.01251 -0.01251 2.06201 R14 2.90070 -0.00672 0.00000 -0.02018 -0.02018 2.88052 R15 2.07202 -0.00403 0.00000 -0.01159 -0.01159 2.06043 R16 2.07031 -0.00430 0.00000 -0.01281 -0.01281 2.05751 R17 2.07089 -0.00351 0.00000 -0.01021 -0.01021 2.06067 R18 2.75699 -0.01798 0.00000 -0.07408 -0.07408 2.68291 R19 1.84381 -0.01203 0.00000 -0.02465 -0.02465 1.81916 R20 2.70147 -0.01387 0.00000 -0.07095 -0.07096 2.63050 A1 1.89540 0.00091 0.00000 0.00191 0.00188 1.89729 A2 1.88716 0.00110 0.00000 0.00538 0.00537 1.89254 A3 1.94925 -0.00170 0.00000 -0.01021 -0.01022 1.93903 A4 1.89900 0.00066 0.00000 0.00430 0.00430 1.90331 A5 1.90193 -0.00058 0.00000 -0.00070 -0.00071 1.90122 A6 1.93018 -0.00030 0.00000 -0.00028 -0.00028 1.92989 A7 1.90570 0.00065 0.00000 0.00491 0.00491 1.91060 A8 2.07051 -0.00076 0.00000 -0.01959 -0.01958 2.05093 A9 1.88047 0.00018 0.00000 0.00554 0.00550 1.88597 A10 1.50867 -0.00156 0.00000 0.00463 0.00470 1.51337 A11 2.00714 0.00047 0.00000 0.00125 0.00121 2.00835 A12 2.06442 0.00084 0.00000 0.00379 0.00372 2.06815 A13 2.34307 -0.00247 0.00000 -0.01455 -0.01458 2.32849 A14 2.05213 -0.00316 0.00000 -0.01730 -0.01733 2.03480 A15 1.88004 0.00082 0.00000 -0.00124 -0.00130 1.87873 A16 1.77452 0.00061 0.00000 -0.00466 -0.00454 1.76998 A17 1.94171 0.00088 0.00000 -0.00050 -0.00068 1.94103 A18 1.89263 0.00114 0.00000 0.01596 0.01592 1.90855 A19 1.91338 -0.00024 0.00000 0.00926 0.00918 1.92256 A20 1.91410 0.00077 0.00000 -0.00085 -0.00093 1.91317 A21 1.87021 0.00074 0.00000 0.00902 0.00907 1.87928 A22 1.97136 -0.00310 0.00000 -0.01746 -0.01748 1.95388 A23 1.85972 -0.00026 0.00000 0.00319 0.00317 1.86289 A24 1.93011 0.00074 0.00000 0.00008 -0.00001 1.93010 A25 1.91408 0.00126 0.00000 0.00751 0.00756 1.92164 A26 1.94221 -0.00061 0.00000 -0.00360 -0.00362 1.93859 A27 1.92524 0.00007 0.00000 0.00567 0.00568 1.93092 A28 1.95446 -0.00110 0.00000 -0.00738 -0.00739 1.94706 A29 1.88144 0.00049 0.00000 0.00347 0.00347 1.88491 A30 1.87672 0.00064 0.00000 -0.00043 -0.00047 1.87624 A31 1.88091 0.00061 0.00000 0.00270 0.00271 1.88362 A32 1.93231 -0.00315 0.00000 0.00357 0.00357 1.93588 A33 1.74047 -0.00069 0.00000 0.02324 0.02324 1.76371 A34 1.81891 0.00024 0.00000 0.00359 0.00347 1.82238 A35 1.62010 0.00266 0.00000 0.00411 0.00402 1.62413 D1 -2.95690 0.00111 0.00000 0.00743 0.00744 -2.94946 D2 -1.27076 -0.00070 0.00000 0.00784 0.00782 -1.26294 D3 1.13530 0.00000 0.00000 -0.00091 -0.00092 1.13439 D4 -0.86292 0.00080 0.00000 0.00295 0.00297 -0.85995 D5 0.82323 -0.00102 0.00000 0.00336 0.00335 0.82658 D6 -3.05390 -0.00032 0.00000 -0.00539 -0.00539 -3.05929 D7 1.22374 0.00106 0.00000 0.00763 0.00765 1.23139 D8 2.90989 -0.00076 0.00000 0.00804 0.00803 2.91791 D9 -0.96724 -0.00005 0.00000 -0.00070 -0.00071 -0.96795 D10 1.80641 -0.00099 0.00000 -0.01180 -0.01181 1.79460 D11 -0.27268 0.00030 0.00000 0.00680 0.00675 -0.26593 D12 -2.36110 0.00006 0.00000 -0.00001 -0.00003 -2.36113 D13 0.73537 0.00039 0.00000 0.00326 0.00329 0.73866 D14 2.94489 -0.00015 0.00000 -0.01212 -0.01209 2.93279 D15 -1.32732 0.00016 0.00000 -0.00435 -0.00438 -1.33171 D16 2.65439 0.00017 0.00000 0.00890 0.00887 2.66326 D17 -1.41928 -0.00037 0.00000 -0.00648 -0.00650 -1.42578 D18 0.59170 -0.00006 0.00000 0.00128 0.00120 0.59290 D19 -1.59417 -0.00001 0.00000 0.01373 0.01374 -1.58043 D20 0.61535 -0.00056 0.00000 -0.00165 -0.00164 0.61371 D21 2.62632 -0.00024 0.00000 0.00612 0.00607 2.63239 D22 3.08515 0.00079 0.00000 0.01963 0.01966 3.10480 D23 0.95578 -0.00050 0.00000 0.00830 0.00832 0.96410 D24 -0.78901 0.00071 0.00000 -0.00052 -0.00056 -0.78957 D25 -0.19458 -0.00053 0.00000 -0.01087 -0.01089 -0.20547 D26 -0.93232 0.00006 0.00000 -0.02277 -0.02274 -0.95506 D27 -2.94430 -0.00043 0.00000 -0.03098 -0.03094 -2.97525 D28 1.22911 -0.00061 0.00000 -0.03576 -0.03569 1.19342 D29 -3.11149 0.00076 0.00000 -0.00608 -0.00610 -3.11759 D30 1.15971 0.00026 0.00000 -0.01429 -0.01430 1.14541 D31 -0.95006 0.00009 0.00000 -0.01907 -0.01905 -0.96911 D32 1.06616 -0.00023 0.00000 -0.02760 -0.02766 1.03850 D33 -0.94583 -0.00072 0.00000 -0.03581 -0.03586 -0.98169 D34 -3.05559 -0.00090 0.00000 -0.04060 -0.04061 -3.09621 D35 -0.82023 -0.00100 0.00000 -0.00847 -0.00850 -0.82873 D36 -2.99414 0.00177 0.00000 0.00645 0.00650 -2.98764 D37 1.16603 0.00013 0.00000 -0.00856 -0.00866 1.15737 D38 1.01480 -0.00003 0.00000 0.00131 0.00130 1.01610 D39 3.10219 0.00023 0.00000 0.00706 0.00704 3.10923 D40 -1.08627 0.00033 0.00000 0.00945 0.00941 -1.07686 D41 -3.11578 -0.00072 0.00000 -0.01245 -0.01243 -3.12821 D42 -1.02840 -0.00045 0.00000 -0.00670 -0.00668 -1.03508 D43 1.06633 -0.00036 0.00000 -0.00431 -0.00431 1.06202 D44 -1.06984 0.00018 0.00000 -0.00394 -0.00392 -1.07376 D45 1.01755 0.00044 0.00000 0.00181 0.00182 1.01937 D46 3.11228 0.00054 0.00000 0.00420 0.00419 3.11647 D47 -2.03391 0.00082 0.00000 0.13266 0.13266 -1.90125 D48 0.60416 0.00107 0.00000 0.01228 0.01224 0.61640 Item Value Threshold Converged? Maximum Force 0.017983 0.000450 NO RMS Force 0.003821 0.000300 NO Maximum Displacement 0.190104 0.001800 NO RMS Displacement 0.046975 0.001200 NO Predicted change in Energy=-2.316922D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393638 0.045351 1.971501 2 1 0 -0.542333 0.493161 2.313559 3 1 0 0.364249 -1.023233 2.175284 4 1 0 1.213330 0.491345 2.531414 5 6 0 0.585760 0.254714 0.499396 6 1 0 1.592480 -0.492366 0.075284 7 6 0 -0.312610 -0.566229 -0.465081 8 6 0 -1.774151 -0.692073 -0.087954 9 1 0 -1.858308 -1.093661 0.922884 10 1 0 -2.226753 -1.426220 -0.756406 11 6 0 -2.507780 0.639498 -0.198471 12 1 0 -2.440111 1.041635 -1.209676 13 1 0 -3.561928 0.518170 0.045466 14 1 0 -2.090070 1.384584 0.479374 15 8 0 0.726622 1.601526 0.276036 16 8 0 0.961188 1.865468 -1.099087 17 1 0 1.886417 2.130669 -1.080908 18 1 0 -0.197684 -0.143334 -1.464706 19 8 0 0.298875 -1.839205 -0.401476 20 8 0 1.657185 -1.579481 -0.560244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092510 0.000000 3 H 1.088239 1.772135 0.000000 4 H 1.088260 1.769129 1.772488 0.000000 5 C 1.499279 2.149568 2.119155 2.139845 0.000000 6 H 2.306946 3.246316 2.490054 2.672829 1.323436 7 C 2.609549 2.982603 2.763787 3.525044 1.552814 8 C 3.079685 2.947783 3.131241 4.145674 2.609706 9 H 2.732801 2.486719 2.552102 3.812423 2.823283 10 H 4.058749 3.993242 3.933256 5.130398 3.508961 11 C 3.671513 3.192912 4.080188 4.617454 3.194537 12 H 4.375225 4.039254 4.856549 5.257966 3.563154 13 H 4.424892 3.776616 4.725137 5.383656 4.180763 14 H 3.191988 2.560148 3.833716 3.990138 2.904664 15 O 2.325330 2.643902 3.260033 2.560491 1.372456 16 O 3.614339 3.973658 4.407089 3.890029 2.300135 17 H 3.986746 4.483600 4.781933 4.023593 2.776379 18 H 3.491817 3.846973 3.786756 4.285179 2.151726 19 O 3.031757 3.676817 2.703660 3.856103 2.297470 20 O 3.262876 4.170428 3.076395 3.747489 2.373827 6 7 8 9 10 6 H 0.000000 7 C 1.981620 0.000000 8 C 3.376498 1.514650 0.000000 9 H 3.603875 2.143318 1.090939 0.000000 10 H 4.018748 2.118584 1.091168 1.751104 0.000000 11 C 4.262415 2.518655 1.524305 2.164044 2.158114 12 H 4.501785 2.768737 2.169679 3.073401 2.518190 13 H 5.252617 3.463328 2.163015 2.504033 2.491253 14 H 4.152999 2.803039 2.175814 2.528262 3.073508 15 O 2.274729 2.515635 3.412763 3.790027 4.353804 16 O 2.708700 2.817388 3.878851 4.560084 4.595172 17 H 2.881578 3.533868 4.727959 5.332397 5.447470 18 H 2.387065 1.091467 2.163749 3.059637 2.502919 19 O 1.927353 1.413658 2.389905 2.638788 2.583666 20 O 1.260913 2.217167 3.575558 3.846346 3.891907 11 12 13 14 15 11 C 0.000000 12 H 1.090334 0.000000 13 H 1.088786 1.762915 0.000000 14 H 1.090462 1.758701 1.762190 0.000000 15 O 3.407640 3.542459 4.429276 2.832343 0.000000 16 O 3.787855 3.501394 4.856314 3.468856 1.419736 17 H 4.723479 4.463342 5.792524 4.336309 1.861831 18 H 2.748221 2.549053 3.746511 3.113697 2.632311 19 O 3.749999 4.056411 4.545632 4.108013 3.532793 20 O 4.733040 4.907121 5.657398 4.889622 3.418204 16 17 18 19 20 16 O 0.000000 17 H 0.962659 0.000000 18 H 2.347753 3.108355 0.000000 19 O 3.827522 4.329183 2.062283 0.000000 20 O 3.555620 3.753512 2.514181 1.392002 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360975 0.059380 1.977413 2 1 0 -0.598320 0.469756 2.301330 3 1 0 0.370743 -1.009222 2.182981 4 1 0 1.151712 0.538745 2.551219 5 6 0 0.571510 0.274122 0.508604 6 1 0 1.614995 -0.432562 0.104600 7 6 0 -0.275369 -0.583643 -0.470307 8 6 0 -1.737356 -0.767507 -0.119662 9 1 0 -1.823859 -1.170663 0.890353 10 1 0 -2.147809 -1.520215 -0.794649 11 6 0 -2.521657 0.533373 -0.246497 12 1 0 -2.451640 0.936416 -1.257181 13 1 0 -3.574386 0.370181 -0.021588 14 1 0 -2.146672 1.295624 0.437220 15 8 0 0.662305 1.625174 0.284885 16 8 0 0.911274 1.896297 -1.086304 17 1 0 1.824631 2.198456 -1.051813 18 1 0 -0.159186 -0.157946 -1.468597 19 8 0 0.385418 -1.830949 -0.392737 20 8 0 1.734899 -1.517136 -0.527241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5696135 1.5180027 1.1291853 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 516.6546932136 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 = 516.6419036297 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999686 0.000351 0.008867 -0.023440 Ang= 2.87 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7595 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) = -497.814015052 A.U. after 17 cycles NFock= 17 Conv=0.58D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7594, 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 -0.000070347 -0.000031299 0.000167538 2 1 0.000069664 -0.000016783 0.000074777 3 1 0.000016001 -0.000000914 0.000049511 4 1 -0.000000319 0.000036930 -0.000012546 5 6 0.000282972 0.000143721 0.000214164 6 1 0.000120627 0.000041432 0.000079887 7 6 -0.000561813 0.000597763 0.000021049 8 6 -0.000173872 -0.000096659 -0.000060948 9 1 -0.000022162 -0.000155181 -0.000111800 10 1 -0.000086315 0.000132642 -0.000141529 11 6 -0.000119757 0.000101294 0.000190195 12 1 0.000040488 0.000025791 0.000003658 13 1 -0.000020055 -0.000014678 -0.000005336 14 1 -0.000050979 -0.000006137 -0.000084265 15 8 -0.000833621 -0.000185810 0.001741005 16 8 -0.000022461 0.000722045 -0.001768670 17 1 0.000578154 -0.000183503 -0.000213403 18 1 0.000022763 -0.000077879 -0.000027558 19 8 -0.000476971 -0.000510215 0.000378111 20 8 0.001308005 -0.000522562 -0.000493840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001768670 RMS 0.000443105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002113106 RMS 0.000297987 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 --- -0.08955 -0.00066 0.00187 0.00205 0.00273 Eigenvalues --- 0.00471 0.00990 0.01217 0.02683 0.02839 Eigenvalues --- 0.03363 0.03585 0.03820 0.04265 0.04410 Eigenvalues --- 0.04491 0.04540 0.04906 0.05846 0.06927 Eigenvalues --- 0.06972 0.10191 0.10634 0.11211 0.12020 Eigenvalues --- 0.12095 0.12547 0.13823 0.13889 0.14466 Eigenvalues --- 0.15981 0.16776 0.17512 0.18924 0.20057 Eigenvalues --- 0.23646 0.25192 0.27161 0.27421 0.28582 Eigenvalues --- 0.29006 0.30391 0.31545 0.32343 0.32519 Eigenvalues --- 0.32785 0.32888 0.33186 0.33439 0.33602 Eigenvalues --- 0.33735 0.33985 0.43877 0.48450 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 -0.72619 0.61129 0.14382 -0.10675 0.08147 R6 A35 D5 A13 D2 1 -0.07350 0.07015 -0.06821 0.06514 -0.06460 RFO step: Lambda0=5.286507745D-09 Lambda=-1.16374699D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07951040 RMS(Int)= 0.07181622 Iteration 2 RMS(Cart)= 0.03260617 RMS(Int)= 0.05214227 Iteration 3 RMS(Cart)= 0.03253841 RMS(Int)= 0.03250373 Iteration 4 RMS(Cart)= 0.03284300 RMS(Int)= 0.01307404 Iteration 5 RMS(Cart)= 0.02156834 RMS(Int)= 0.00143038 Iteration 6 RMS(Cart)= 0.00135743 RMS(Int)= 0.00003824 Iteration 7 RMS(Cart)= 0.00000357 RMS(Int)= 0.00003819 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06455 -0.00004 0.00000 -0.00051 -0.00051 2.06404 R2 2.05647 0.00001 0.00000 -0.00016 -0.00016 2.05631 R3 2.05651 0.00001 0.00000 -0.00025 -0.00025 2.05626 R4 2.83323 0.00027 0.00000 0.00032 0.00032 2.83355 R5 2.50093 0.00059 0.00000 0.02407 0.02407 2.52500 R6 2.93439 0.00040 0.00000 -0.00046 -0.00047 2.93392 R7 2.59357 0.00036 0.00000 0.01092 0.01092 2.60449 R8 2.38278 0.00049 0.00000 -0.01024 -0.01026 2.37252 R9 2.86227 0.00037 0.00000 0.00091 0.00091 2.86319 R10 2.06257 0.00000 0.00000 -0.00159 -0.00159 2.06099 R11 2.67143 0.00077 0.00000 0.00864 0.00869 2.68012 R12 2.06158 -0.00004 0.00000 -0.00025 -0.00025 2.06133 R13 2.06201 0.00003 0.00000 -0.00033 -0.00033 2.06168 R14 2.88052 0.00015 0.00000 0.00191 0.00191 2.88243 R15 2.06043 0.00001 0.00000 -0.00004 -0.00004 2.06039 R16 2.05751 0.00002 0.00000 -0.00049 -0.00049 2.05702 R17 2.06067 -0.00008 0.00000 -0.00145 -0.00145 2.05922 R18 2.68291 0.00211 0.00000 0.00623 0.00623 2.68915 R19 1.81916 0.00050 0.00000 0.00690 0.00690 1.82607 R20 2.63050 0.00098 0.00000 0.00997 0.00994 2.64044 A1 1.89729 -0.00006 0.00000 -0.00058 -0.00058 1.89671 A2 1.89254 -0.00005 0.00000 -0.00253 -0.00254 1.89000 A3 1.93903 0.00013 0.00000 -0.00238 -0.00238 1.93665 A4 1.90331 -0.00001 0.00000 0.00239 0.00238 1.90569 A5 1.90122 0.00006 0.00000 0.00337 0.00337 1.90460 A6 1.92989 -0.00008 0.00000 -0.00022 -0.00022 1.92967 A7 1.91060 -0.00014 0.00000 -0.00542 -0.00532 1.90528 A8 2.05093 0.00016 0.00000 0.00456 0.00451 2.05544 A9 1.88597 0.00002 0.00000 0.00141 0.00136 1.88733 A10 1.51337 0.00011 0.00000 -0.00316 -0.00321 1.51016 A11 2.00835 0.00004 0.00000 -0.00194 -0.00196 2.00639 A12 2.06815 -0.00018 0.00000 0.00237 0.00241 2.07056 A13 2.32849 0.00029 0.00000 0.00783 0.00768 2.33617 A14 2.03480 0.00046 0.00000 0.00545 0.00552 2.04032 A15 1.87873 -0.00015 0.00000 -0.00714 -0.00716 1.87158 A16 1.76998 -0.00017 0.00000 0.00070 0.00063 1.77061 A17 1.94103 -0.00016 0.00000 0.00006 0.00006 1.94108 A18 1.90855 -0.00005 0.00000 -0.00004 -0.00008 1.90847 A19 1.92256 0.00007 0.00000 0.00094 0.00100 1.92356 A20 1.91317 -0.00005 0.00000 -0.00266 -0.00267 1.91050 A21 1.87928 -0.00006 0.00000 -0.00055 -0.00054 1.87873 A22 1.95388 0.00022 0.00000 0.00293 0.00293 1.95681 A23 1.86289 0.00003 0.00000 0.00333 0.00334 1.86623 A24 1.93010 -0.00005 0.00000 0.00304 0.00305 1.93314 A25 1.92164 -0.00011 0.00000 -0.00620 -0.00620 1.91544 A26 1.93859 -0.00002 0.00000 -0.00061 -0.00061 1.93798 A27 1.93092 -0.00002 0.00000 -0.00197 -0.00197 1.92895 A28 1.94706 0.00008 0.00000 0.00396 0.00396 1.95102 A29 1.88491 0.00002 0.00000 0.00073 0.00073 1.88563 A30 1.87624 -0.00005 0.00000 -0.00313 -0.00313 1.87311 A31 1.88362 -0.00001 0.00000 0.00096 0.00096 1.88458 A32 1.93588 0.00022 0.00000 0.02271 0.02271 1.95859 A33 1.76371 0.00032 0.00000 0.03954 0.03954 1.80325 A34 1.82238 0.00027 0.00000 0.00082 0.00084 1.82322 A35 1.62413 -0.00040 0.00000 -0.00855 -0.00869 1.61544 D1 -2.94946 -0.00007 0.00000 0.01756 0.01758 -2.93188 D2 -1.26294 0.00004 0.00000 0.01259 0.01256 -1.25037 D3 1.13439 -0.00004 0.00000 0.02260 0.02262 1.15700 D4 -0.85995 -0.00002 0.00000 0.01754 0.01756 -0.84239 D5 0.82658 0.00009 0.00000 0.01258 0.01254 0.83912 D6 -3.05929 0.00001 0.00000 0.02259 0.02260 -3.03669 D7 1.23139 -0.00004 0.00000 0.02247 0.02249 1.25388 D8 2.91791 0.00008 0.00000 0.01751 0.01747 2.93538 D9 -0.96795 -0.00001 0.00000 0.02751 0.02753 -0.94043 D10 1.79460 0.00010 0.00000 0.03198 0.03204 1.82664 D11 -0.26593 -0.00009 0.00000 0.02895 0.02904 -0.23689 D12 -2.36113 0.00005 0.00000 0.02828 0.02836 -2.33277 D13 0.73866 0.00003 0.00000 -0.00148 -0.00146 0.73719 D14 2.93279 0.00004 0.00000 -0.00333 -0.00331 2.92949 D15 -1.33171 -0.00002 0.00000 -0.00465 -0.00460 -1.33631 D16 2.66326 -0.00005 0.00000 -0.00872 -0.00866 2.65461 D17 -1.42578 -0.00004 0.00000 -0.01057 -0.01050 -1.43629 D18 0.59290 -0.00010 0.00000 -0.01189 -0.01179 0.58111 D19 -1.58043 0.00002 0.00000 -0.01229 -0.01229 -1.59272 D20 0.61371 0.00002 0.00000 -0.01414 -0.01414 0.59957 D21 2.63239 -0.00003 0.00000 -0.01546 -0.01543 2.61696 D22 3.10480 -0.00008 0.00000 -0.01050 -0.01048 3.09433 D23 0.96410 0.00006 0.00000 -0.00321 -0.00326 0.96085 D24 -0.78957 0.00000 0.00000 0.00069 0.00071 -0.78885 D25 -0.20547 0.00014 0.00000 -0.03225 -0.03221 -0.23768 D26 -0.95506 -0.00013 0.00000 -0.12385 -0.12382 -1.07888 D27 -2.97525 -0.00011 0.00000 -0.12609 -0.12607 -3.10132 D28 1.19342 -0.00007 0.00000 -0.11984 -0.11982 1.07361 D29 -3.11759 -0.00015 0.00000 -0.11845 -0.11845 3.04715 D30 1.14541 -0.00014 0.00000 -0.12070 -0.12069 1.02471 D31 -0.96911 -0.00010 0.00000 -0.11444 -0.11444 -1.08355 D32 1.03850 -0.00010 0.00000 -0.11966 -0.11968 0.91881 D33 -0.98169 -0.00008 0.00000 -0.12190 -0.12193 -1.10362 D34 -3.09621 -0.00004 0.00000 -0.11565 -0.11568 3.07130 D35 -0.82873 0.00006 0.00000 -0.00516 -0.00508 -0.83381 D36 -2.98764 -0.00035 0.00000 -0.01187 -0.01182 -2.99946 D37 1.15737 -0.00016 0.00000 -0.01254 -0.01249 1.14489 D38 1.01610 -0.00003 0.00000 -0.01821 -0.01821 0.99789 D39 3.10923 -0.00004 0.00000 -0.01900 -0.01900 3.09023 D40 -1.07686 -0.00001 0.00000 -0.01648 -0.01648 -1.09334 D41 -3.12821 0.00003 0.00000 -0.01739 -0.01739 3.13759 D42 -1.03508 0.00002 0.00000 -0.01818 -0.01817 -1.05325 D43 1.06202 0.00005 0.00000 -0.01566 -0.01566 1.04636 D44 -1.07376 -0.00003 0.00000 -0.01525 -0.01526 -1.08901 D45 1.01937 -0.00004 0.00000 -0.01604 -0.01604 1.00333 D46 3.11647 -0.00001 0.00000 -0.01353 -0.01353 3.10294 D47 -1.90125 0.00065 0.00000 0.92537 0.92537 -0.97588 D48 0.61640 -0.00012 0.00000 0.01458 0.01449 0.63089 Item Value Threshold Converged? Maximum Force 0.002113 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 1.275022 0.001800 NO RMS Displacement 0.161857 0.001200 NO Predicted change in Energy=-1.102613D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.348326 0.096316 1.974997 2 1 0 -0.612760 0.508124 2.290785 3 1 0 0.354726 -0.971869 2.182410 4 1 0 1.133214 0.577896 2.554695 5 6 0 0.568790 0.313199 0.507788 6 1 0 1.611394 -0.420478 0.107722 7 6 0 -0.281709 -0.526324 -0.483326 8 6 0 -1.749904 -0.698792 -0.151237 9 1 0 -1.848200 -1.224556 0.799432 10 1 0 -2.188747 -1.341005 -0.916252 11 6 0 -2.490007 0.634327 -0.110865 12 1 0 -2.391301 1.165640 -1.057831 13 1 0 -3.550316 0.476545 0.078189 14 1 0 -2.102810 1.288361 0.670001 15 8 0 0.692770 1.668181 0.288278 16 8 0 0.967492 1.969527 -1.075080 17 1 0 1.764804 1.455957 -1.260279 18 1 0 -0.149801 -0.088553 -1.473488 19 8 0 0.366795 -1.785729 -0.414026 20 8 0 1.725259 -1.486447 -0.545724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092242 0.000000 3 H 1.088154 1.771483 0.000000 4 H 1.088126 1.767184 1.773813 0.000000 5 C 1.499448 2.147821 2.121693 2.139735 0.000000 6 H 2.312819 3.251911 2.487483 2.685718 1.336173 7 C 2.613039 2.979156 2.776635 3.528580 1.552563 8 C 3.091218 2.951815 3.154353 4.155041 2.614341 9 H 2.819819 2.598582 2.613305 3.901104 2.879511 10 H 4.106330 4.023444 4.025819 5.173497 3.516858 11 C 3.563202 3.050887 3.991426 4.498458 3.137211 12 H 4.224577 3.848216 4.754868 5.081141 3.455424 13 H 4.352225 3.677746 4.666369 5.298944 4.144668 14 H 3.021928 2.335800 3.665447 3.811651 2.848631 15 O 2.331184 2.657099 3.266783 2.553303 1.378235 16 O 3.632527 3.995240 4.431538 3.890934 2.325480 17 H 3.784447 4.377356 4.442382 3.965339 2.421240 18 H 3.489177 3.839285 3.794784 4.279783 2.145515 19 O 3.041359 3.679306 2.721028 3.871359 2.301313 20 O 3.279499 4.182156 3.096104 3.771554 2.384541 6 7 8 9 10 6 H 0.000000 7 C 1.986045 0.000000 8 C 3.382727 1.515132 0.000000 9 H 3.618534 2.141703 1.090807 0.000000 10 H 4.041901 2.118472 1.090995 1.753027 0.000000 11 C 4.240505 2.522383 1.525316 2.167026 2.154377 12 H 4.460476 2.764630 2.170117 3.075291 2.518797 13 H 5.239157 3.464800 2.162299 2.512197 2.479168 14 H 4.126935 2.817739 2.178933 2.529096 3.071994 15 O 2.288879 2.522069 3.429634 3.884036 4.336961 16 O 2.743311 2.853059 3.918884 4.652320 4.576756 17 H 2.327224 2.953186 4.269202 4.947863 4.855091 18 H 2.390023 1.090626 2.163579 3.056343 2.456919 19 O 1.919676 1.418259 2.393930 2.587199 2.642121 20 O 1.255486 2.225680 3.585077 3.827224 3.934195 11 12 13 14 15 11 C 0.000000 12 H 1.090312 0.000000 13 H 1.088527 1.763152 0.000000 14 H 1.089694 1.756044 1.761976 0.000000 15 O 3.370199 3.402360 4.412246 2.846971 0.000000 16 O 3.829721 3.453697 4.895877 3.596671 1.423034 17 H 4.483262 4.171148 5.567876 4.325795 1.895342 18 H 2.802831 2.601940 3.780283 3.210090 2.626758 19 O 3.756313 4.090495 4.550155 4.089509 3.539630 20 O 4.738697 4.923605 5.663418 4.881768 3.422465 16 17 18 19 20 16 O 0.000000 17 H 0.966312 0.000000 18 H 2.375450 2.469145 0.000000 19 O 3.860023 3.630303 2.066334 0.000000 20 O 3.577455 3.028183 2.516090 1.397262 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.228852 0.136704 1.981558 2 1 0 -0.776258 0.483099 2.232073 3 1 0 0.303631 -0.921162 2.225295 4 1 0 0.942418 0.694061 2.585046 5 6 0 0.512994 0.325713 0.521461 6 1 0 1.627970 -0.337757 0.202096 7 6 0 -0.216478 -0.605732 -0.483892 8 6 0 -1.683738 -0.879928 -0.223910 9 1 0 -1.794694 -1.382922 0.737623 10 1 0 -2.030537 -1.576471 -0.988651 11 6 0 -2.522502 0.393302 -0.268022 12 1 0 -2.411757 0.901969 -1.226027 13 1 0 -3.576855 0.160643 -0.129811 14 1 0 -2.228883 1.098152 0.509415 15 8 0 0.547264 1.679014 0.262746 16 8 0 0.873395 1.959464 -1.093725 17 1 0 1.715849 1.503044 -1.219066 18 1 0 -0.063303 -0.189047 -1.480073 19 8 0 0.519531 -1.809212 -0.337661 20 8 0 1.857016 -1.411012 -0.407746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5755292 1.5188282 1.1296031 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 516.7903698683 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 = 516.7771322278 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999360 0.010654 0.020403 -0.027386 Ang= 4.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 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) = -497.812646555 A.U. after 19 cycles NFock= 19 Conv=0.47D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, 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 0.000413493 0.000062337 0.000032546 2 1 0.000086757 -0.000215379 0.000058911 3 1 0.000107951 -0.000092229 -0.000062690 4 1 0.000127426 -0.000191907 -0.000106350 5 6 -0.002987836 0.007033225 0.001015296 6 1 0.001295427 -0.002072578 -0.000725299 7 6 0.001934243 -0.002070173 0.001059380 8 6 0.000089993 0.000802050 0.000016860 9 1 0.000226528 0.000255041 0.000282735 10 1 0.000096932 -0.000414435 0.000279875 11 6 0.000068711 -0.000065976 -0.000694047 12 1 -0.000093470 -0.000021916 -0.000075794 13 1 -0.000064707 -0.000020004 0.000002965 14 1 -0.000294347 0.000045564 -0.000050631 15 8 0.002236817 -0.006350235 -0.000751914 16 8 -0.002423210 -0.001952486 0.000391638 17 1 0.001869397 0.001201495 0.000870982 18 1 -0.000908297 -0.000240942 -0.001085486 19 8 -0.000094539 0.001885486 -0.001385814 20 8 -0.001687269 0.002423063 0.000926837 ------------------------------------------------------------------- Cartesian Forces: Max 0.007033225 RMS 0.001610671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006912589 RMS 0.000954459 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 --- -0.08935 0.00185 0.00205 0.00269 0.00388 Eigenvalues --- 0.00538 0.01008 0.01226 0.02698 0.02842 Eigenvalues --- 0.03364 0.03592 0.03820 0.04266 0.04410 Eigenvalues --- 0.04491 0.04540 0.04907 0.05847 0.06927 Eigenvalues --- 0.06982 0.10190 0.10641 0.11215 0.12020 Eigenvalues --- 0.12095 0.12555 0.13827 0.13889 0.14469 Eigenvalues --- 0.15982 0.16778 0.17513 0.18925 0.20077 Eigenvalues --- 0.23662 0.25194 0.27212 0.27422 0.28584 Eigenvalues --- 0.29023 0.30392 0.31602 0.32343 0.32520 Eigenvalues --- 0.32785 0.32888 0.33186 0.33439 0.33604 Eigenvalues --- 0.33737 0.33985 0.44038 0.48451 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 -0.72632 0.61253 0.14266 -0.10653 0.08179 R6 D5 A35 A13 D2 1 -0.07362 -0.06786 0.06777 0.06631 -0.06421 RFO step: Lambda0=4.711763775D-05 Lambda=-2.54472070D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05064299 RMS(Int)= 0.03103265 Iteration 2 RMS(Cart)= 0.03299366 RMS(Int)= 0.01159653 Iteration 3 RMS(Cart)= 0.01859097 RMS(Int)= 0.00108673 Iteration 4 RMS(Cart)= 0.00107181 RMS(Int)= 0.00000410 Iteration 5 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000383 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06404 -0.00014 0.00000 -0.00001 -0.00001 2.06403 R2 2.05631 0.00008 0.00000 0.00034 0.00034 2.05666 R3 2.05626 -0.00005 0.00000 0.00005 0.00005 2.05631 R4 2.83355 -0.00012 0.00000 0.00024 0.00024 2.83379 R5 2.52500 0.00030 0.00000 -0.01890 -0.01890 2.50610 R6 2.93392 0.00053 0.00000 0.00355 0.00356 2.93748 R7 2.60449 -0.00691 0.00000 -0.01522 -0.01522 2.58926 R8 2.37252 -0.00228 0.00000 0.01430 0.01430 2.38682 R9 2.86319 -0.00015 0.00000 -0.00005 -0.00005 2.86313 R10 2.06099 0.00078 0.00000 0.00211 0.00211 2.06309 R11 2.68012 -0.00223 0.00000 -0.00733 -0.00733 2.67279 R12 2.06133 0.00010 0.00000 0.00029 0.00029 2.06161 R13 2.06168 0.00001 0.00000 0.00037 0.00037 2.06205 R14 2.88243 0.00012 0.00000 -0.00094 -0.00094 2.88149 R15 2.06039 0.00005 0.00000 0.00017 0.00017 2.06056 R16 2.05702 0.00007 0.00000 0.00041 0.00041 2.05743 R17 2.05922 -0.00011 0.00000 0.00049 0.00049 2.05972 R18 2.68915 -0.00148 0.00000 0.00020 0.00020 2.68935 R19 1.82607 0.00074 0.00000 -0.00249 -0.00249 1.82358 R20 2.64044 -0.00084 0.00000 -0.00757 -0.00758 2.63286 A1 1.89671 -0.00003 0.00000 -0.00050 -0.00050 1.89622 A2 1.89000 0.00007 0.00000 0.00211 0.00211 1.89211 A3 1.93665 0.00030 0.00000 0.00453 0.00453 1.94117 A4 1.90569 0.00001 0.00000 -0.00170 -0.00171 1.90398 A5 1.90460 -0.00021 0.00000 -0.00313 -0.00313 1.90147 A6 1.92967 -0.00013 0.00000 -0.00135 -0.00135 1.92832 A7 1.90528 -0.00009 0.00000 0.00095 0.00096 1.90623 A8 2.05544 0.00003 0.00000 -0.00198 -0.00198 2.05346 A9 1.88733 0.00074 0.00000 0.00494 0.00495 1.89228 A10 1.51016 -0.00005 0.00000 0.00342 0.00342 1.51358 A11 2.00639 -0.00065 0.00000 -0.00549 -0.00550 2.00089 A12 2.07056 -0.00025 0.00000 -0.00287 -0.00287 2.06769 A13 2.33617 -0.00072 0.00000 -0.00585 -0.00585 2.33032 A14 2.04032 -0.00013 0.00000 -0.00157 -0.00157 2.03875 A15 1.87158 0.00105 0.00000 0.00740 0.00740 1.87898 A16 1.77061 -0.00028 0.00000 0.00030 0.00030 1.77092 A17 1.94108 -0.00075 0.00000 -0.00417 -0.00417 1.93691 A18 1.90847 0.00046 0.00000 0.00106 0.00106 1.90953 A19 1.92356 -0.00031 0.00000 -0.00276 -0.00277 1.92079 A20 1.91050 -0.00043 0.00000 0.00135 0.00135 1.91185 A21 1.87873 -0.00018 0.00000 -0.00098 -0.00098 1.87776 A22 1.95681 0.00073 0.00000 0.00075 0.00075 1.95755 A23 1.86623 0.00010 0.00000 -0.00220 -0.00220 1.86402 A24 1.93314 0.00019 0.00000 0.00062 0.00062 1.93376 A25 1.91544 -0.00045 0.00000 0.00028 0.00028 1.91572 A26 1.93798 -0.00003 0.00000 -0.00017 -0.00017 1.93780 A27 1.92895 -0.00011 0.00000 0.00018 0.00018 1.92913 A28 1.95102 0.00038 0.00000 0.00012 0.00012 1.95114 A29 1.88563 -0.00002 0.00000 -0.00087 -0.00087 1.88476 A30 1.87311 -0.00007 0.00000 0.00170 0.00170 1.87481 A31 1.88458 -0.00016 0.00000 -0.00098 -0.00098 1.88360 A32 1.95859 -0.00088 0.00000 -0.01457 -0.01457 1.94402 A33 1.80325 -0.00073 0.00000 -0.02354 -0.02354 1.77970 A34 1.82322 0.00006 0.00000 -0.00080 -0.00081 1.82241 A35 1.61544 0.00078 0.00000 0.00329 0.00328 1.61871 D1 -2.93188 -0.00003 0.00000 -0.00559 -0.00559 -2.93747 D2 -1.25037 -0.00013 0.00000 -0.00175 -0.00175 -1.25212 D3 1.15700 0.00035 0.00000 -0.00266 -0.00266 1.15434 D4 -0.84239 -0.00002 0.00000 -0.00541 -0.00542 -0.84780 D5 0.83912 -0.00012 0.00000 -0.00157 -0.00157 0.83755 D6 -3.03669 0.00036 0.00000 -0.00248 -0.00249 -3.03918 D7 1.25388 -0.00023 0.00000 -0.01033 -0.01033 1.24355 D8 2.93538 -0.00033 0.00000 -0.00649 -0.00648 2.92890 D9 -0.94043 0.00015 0.00000 -0.00740 -0.00740 -0.94783 D10 1.82664 0.00019 0.00000 -0.00009 -0.00009 1.82655 D11 -0.23689 0.00019 0.00000 0.00067 0.00066 -0.23622 D12 -2.33277 0.00063 0.00000 0.00326 0.00326 -2.32951 D13 0.73719 0.00057 0.00000 -0.00105 -0.00105 0.73614 D14 2.92949 0.00035 0.00000 -0.00158 -0.00158 2.92791 D15 -1.33631 0.00027 0.00000 -0.00176 -0.00175 -1.33806 D16 2.65461 0.00044 0.00000 0.00163 0.00163 2.65623 D17 -1.43629 0.00022 0.00000 0.00110 0.00110 -1.43519 D18 0.58111 0.00014 0.00000 0.00092 0.00092 0.58203 D19 -1.59272 -0.00039 0.00000 -0.00334 -0.00334 -1.59606 D20 0.59957 -0.00062 0.00000 -0.00387 -0.00387 0.59570 D21 2.61696 -0.00069 0.00000 -0.00405 -0.00405 2.61292 D22 3.09433 -0.00084 0.00000 -0.02203 -0.02203 3.07229 D23 0.96085 -0.00084 0.00000 -0.02327 -0.02326 0.93759 D24 -0.78885 -0.00021 0.00000 -0.02247 -0.02249 -0.81134 D25 -0.23768 -0.00010 0.00000 0.00016 0.00016 -0.23752 D26 -1.07888 0.00054 0.00000 0.05951 0.05951 -1.01937 D27 -3.10132 0.00074 0.00000 0.06195 0.06194 -3.03938 D28 1.07361 0.00097 0.00000 0.06179 0.06179 1.13539 D29 3.04715 -0.00014 0.00000 0.05419 0.05419 3.10134 D30 1.02471 0.00006 0.00000 0.05662 0.05663 1.08134 D31 -1.08355 0.00029 0.00000 0.05647 0.05647 -1.02708 D32 0.91881 0.00043 0.00000 0.05968 0.05968 0.97850 D33 -1.10362 0.00064 0.00000 0.06212 0.06212 -1.04150 D34 3.07130 0.00087 0.00000 0.06196 0.06196 3.13327 D35 -0.83381 -0.00004 0.00000 0.00123 0.00123 -0.83257 D36 -2.99946 0.00005 0.00000 0.00238 0.00238 -2.99708 D37 1.14489 0.00089 0.00000 0.00870 0.00869 1.15358 D38 0.99789 0.00003 0.00000 0.00210 0.00210 0.99998 D39 3.09023 -0.00009 0.00000 0.00101 0.00101 3.09124 D40 -1.09334 -0.00012 0.00000 -0.00002 -0.00002 -1.09336 D41 3.13759 0.00013 0.00000 0.00482 0.00482 -3.14078 D42 -1.05325 0.00001 0.00000 0.00373 0.00373 -1.04952 D43 1.04636 -0.00002 0.00000 0.00270 0.00270 1.04906 D44 -1.08901 0.00009 0.00000 0.00265 0.00265 -1.08636 D45 1.00333 -0.00004 0.00000 0.00157 0.00157 1.00490 D46 3.10294 -0.00006 0.00000 0.00054 0.00054 3.10348 D47 -0.97588 -0.00397 0.00000 -0.50746 -0.50746 -1.48334 D48 0.63089 0.00061 0.00000 0.00049 0.00048 0.63137 Item Value Threshold Converged? Maximum Force 0.006913 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.646424 0.001800 NO RMS Displacement 0.090087 0.001200 NO Predicted change in Energy=-1.621274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371658 0.077579 1.969777 2 1 0 -0.578104 0.499870 2.305345 3 1 0 0.369181 -0.991190 2.175211 4 1 0 1.174918 0.546647 2.534419 5 6 0 0.570659 0.290155 0.498744 6 1 0 1.594135 -0.445232 0.085906 7 6 0 -0.306847 -0.544198 -0.476012 8 6 0 -1.770015 -0.700308 -0.115028 9 1 0 -1.855728 -1.168198 0.866768 10 1 0 -2.215001 -1.390720 -0.833372 11 6 0 -2.515574 0.629400 -0.147998 12 1 0 -2.433032 1.100050 -1.128123 13 1 0 -3.572708 0.479827 0.065222 14 1 0 -2.121611 1.332496 0.585794 15 8 0 0.703914 1.634465 0.269697 16 8 0 0.987258 1.902061 -1.099041 17 1 0 1.946162 1.798030 -1.128960 18 1 0 -0.194026 -0.114652 -1.473340 19 8 0 0.329099 -1.806153 -0.416700 20 8 0 1.683679 -1.519607 -0.572121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092238 0.000000 3 H 1.088336 1.771311 0.000000 4 H 1.088151 1.768545 1.772903 0.000000 5 C 1.499577 2.151149 2.119665 2.138900 0.000000 6 H 2.305808 3.246190 2.482695 2.674842 1.326172 7 C 2.613209 2.983220 2.772327 3.528210 1.554448 8 C 3.088411 2.952843 3.147375 4.152962 2.614667 9 H 2.780259 2.546424 2.587195 3.860903 2.854748 10 H 4.087096 4.013142 3.986125 5.156255 3.515647 11 C 3.622925 3.128811 4.042947 4.563107 3.171466 12 H 4.302176 3.948376 4.810166 5.170858 3.510667 13 H 4.398540 3.739813 4.706849 5.351762 4.170300 14 H 3.115545 2.456122 3.758964 3.909195 2.888316 15 O 2.329069 2.659838 3.261455 2.556201 1.370178 16 O 3.622891 4.000792 4.412895 3.882576 2.307533 17 H 3.878297 4.455512 4.602626 3.947293 2.610578 18 H 3.494569 3.847546 3.794397 4.286428 2.153538 19 O 3.040647 3.681072 2.717310 3.867839 2.300195 20 O 3.276225 4.180163 3.091110 3.765479 2.379244 6 7 8 9 10 6 H 0.000000 7 C 1.984761 0.000000 8 C 3.379784 1.515104 0.000000 9 H 3.610260 2.142771 1.090960 0.000000 10 H 4.030948 2.117867 1.091192 1.751876 0.000000 11 C 4.254322 2.522578 1.524817 2.167142 2.154290 12 H 4.481053 2.765767 2.169618 3.075357 2.517608 13 H 5.249040 3.465171 2.162154 2.511271 2.479876 14 H 4.149334 2.818294 2.178775 2.530437 3.072240 15 O 2.269672 2.514814 3.423375 3.842289 4.346098 16 O 2.698552 2.836733 3.917034 4.623144 4.600810 17 H 2.575276 3.314879 4.591265 5.218794 5.250789 18 H 2.395423 1.091743 2.161421 3.057339 2.474318 19 O 1.924846 1.414382 2.391690 2.612996 2.611254 20 O 1.263052 2.218751 3.578853 3.836834 3.909549 11 12 13 14 15 11 C 0.000000 12 H 1.090399 0.000000 13 H 1.088745 1.762841 0.000000 14 H 1.089955 1.757420 1.761738 0.000000 15 O 3.398489 3.475619 4.434466 2.859143 0.000000 16 O 3.846294 3.513182 4.916456 3.581639 1.423142 17 H 4.715408 4.434469 5.798418 4.438906 1.877811 18 H 2.774839 2.570569 3.759796 3.170150 2.627525 19 O 3.754502 4.072040 4.547752 4.106348 3.528382 20 O 4.736226 4.911115 5.659819 4.894435 3.408337 16 17 18 19 20 16 O 0.000000 17 H 0.964995 0.000000 18 H 2.366995 2.890910 0.000000 19 O 3.827481 4.014018 2.061874 0.000000 20 O 3.531354 3.374267 2.512344 1.393252 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.280872 0.102520 1.984741 2 1 0 -0.685815 0.526605 2.265189 3 1 0 0.274564 -0.960942 2.216007 4 1 0 1.054295 0.590398 2.574540 5 6 0 0.547313 0.280634 0.519812 6 1 0 1.592938 -0.457841 0.173324 7 6 0 -0.279116 -0.582852 -0.474027 8 6 0 -1.756702 -0.739728 -0.177941 9 1 0 -1.885717 -1.184207 0.809980 10 1 0 -2.163863 -1.450267 -0.899089 11 6 0 -2.507078 0.583879 -0.278269 12 1 0 -2.381325 1.031137 -1.264735 13 1 0 -3.572205 0.432609 -0.110968 14 1 0 -2.151676 1.307138 0.455616 15 8 0 0.683870 1.619833 0.264300 16 8 0 1.029477 1.855985 -1.095891 17 1 0 1.989279 1.757536 -1.078502 18 1 0 -0.122091 -0.176906 -1.475252 19 8 0 0.360170 -1.838807 -0.354168 20 8 0 1.718969 -1.547258 -0.453242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5791145 1.5101813 1.1287173 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 516.6148915882 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 = 516.6019237868 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.83D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999184 -0.002321 -0.005339 0.039958 Ang= -4.63 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5047 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) = -497.814000828 A.U. after 17 cycles NFock= 17 Conv=0.77D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7595, 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 -0.000011399 0.000019458 -0.000063016 2 1 -0.000048484 0.000060390 -0.000021925 3 1 -0.000036858 -0.000009052 -0.000008088 4 1 0.000006597 -0.000004392 0.000051096 5 6 -0.000449282 -0.001769616 -0.000390653 6 1 -0.000267107 0.000285328 0.000070050 7 6 -0.000148841 0.000495956 -0.000315615 8 6 0.000083724 -0.000165291 0.000067222 9 1 -0.000050886 0.000231068 0.000180091 10 1 0.000072026 -0.000216251 0.000151572 11 6 0.000045316 -0.000059141 -0.000178502 12 1 -0.000018429 -0.000007166 -0.000012502 13 1 0.000003102 0.000008753 0.000012524 14 1 0.000034124 0.000026952 0.000045931 15 8 0.000911704 0.001976257 -0.000785429 16 8 -0.000431375 -0.000804055 0.000865389 17 1 -0.000142360 0.000404827 0.000105819 18 1 0.000256253 0.000362655 0.000395533 19 8 0.000441255 -0.000304023 -0.000198193 20 8 -0.000249081 -0.000532659 0.000028696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976257 RMS 0.000455121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001549629 RMS 0.000241826 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 --- -0.08942 0.00190 0.00205 0.00271 0.00393 Eigenvalues --- 0.00566 0.01051 0.01262 0.02713 0.02844 Eigenvalues --- 0.03366 0.03597 0.03820 0.04266 0.04410 Eigenvalues --- 0.04491 0.04540 0.04910 0.05847 0.06928 Eigenvalues --- 0.06995 0.10190 0.10642 0.11220 0.12020 Eigenvalues --- 0.12095 0.12558 0.13828 0.13889 0.14472 Eigenvalues --- 0.15982 0.16779 0.17537 0.18925 0.20087 Eigenvalues --- 0.23702 0.25194 0.27216 0.27425 0.28588 Eigenvalues --- 0.29044 0.30403 0.31706 0.32343 0.32523 Eigenvalues --- 0.32785 0.32888 0.33186 0.33439 0.33604 Eigenvalues --- 0.33737 0.33985 0.44044 0.48452 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 -0.72606 0.61233 0.14324 -0.10708 0.08277 R6 A35 D5 A13 D2 1 -0.07403 0.06869 -0.06818 0.06611 -0.06455 RFO step: Lambda0=1.368007512D-06 Lambda=-2.45109762D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04124900 RMS(Int)= 0.00169190 Iteration 2 RMS(Cart)= 0.00160414 RMS(Int)= 0.00001029 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00001021 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06403 0.00006 0.00000 0.00039 0.00039 2.06442 R2 2.05666 0.00001 0.00000 -0.00010 -0.00010 2.05656 R3 2.05631 0.00003 0.00000 0.00023 0.00023 2.05654 R4 2.83379 -0.00004 0.00000 -0.00034 -0.00034 2.83345 R5 2.50610 -0.00006 0.00000 0.00127 0.00126 2.50736 R6 2.93748 -0.00045 0.00000 -0.00420 -0.00420 2.93328 R7 2.58926 0.00155 0.00000 0.00925 0.00925 2.59851 R8 2.38682 0.00037 0.00000 -0.00333 -0.00334 2.38348 R9 2.86313 -0.00008 0.00000 -0.00032 -0.00032 2.86281 R10 2.06309 -0.00019 0.00000 -0.00131 -0.00131 2.06179 R11 2.67279 0.00039 0.00000 0.00308 0.00309 2.67588 R12 2.06161 0.00007 0.00000 0.00006 0.00006 2.06167 R13 2.06205 0.00001 0.00000 0.00001 0.00001 2.06206 R14 2.88149 -0.00006 0.00000 -0.00044 -0.00044 2.88105 R15 2.06056 0.00001 0.00000 -0.00007 -0.00007 2.06049 R16 2.05743 0.00000 0.00000 0.00008 0.00008 2.05751 R17 2.05972 0.00006 0.00000 0.00063 0.00063 2.06034 R18 2.68935 -0.00112 0.00000 -0.00677 -0.00677 2.68258 R19 1.82358 -0.00019 0.00000 -0.00183 -0.00183 1.82175 R20 2.63286 -0.00038 0.00000 -0.00017 -0.00016 2.63271 A1 1.89622 0.00002 0.00000 0.00097 0.00097 1.89718 A2 1.89211 0.00000 0.00000 -0.00039 -0.00039 1.89172 A3 1.94117 -0.00009 0.00000 -0.00236 -0.00236 1.93881 A4 1.90398 -0.00001 0.00000 -0.00025 -0.00025 1.90373 A5 1.90147 0.00000 0.00000 0.00069 0.00069 1.90216 A6 1.92832 0.00008 0.00000 0.00136 0.00136 1.92968 A7 1.90623 0.00001 0.00000 0.00083 0.00084 1.90707 A8 2.05346 0.00002 0.00000 0.00060 0.00061 2.05406 A9 1.89228 -0.00015 0.00000 -0.00587 -0.00587 1.88640 A10 1.51358 -0.00009 0.00000 -0.00034 -0.00037 1.51321 A11 2.00089 0.00018 0.00000 0.00580 0.00581 2.00670 A12 2.06769 0.00008 0.00000 0.00123 0.00122 2.06891 A13 2.33032 0.00011 0.00000 0.00094 0.00087 2.33119 A14 2.03875 -0.00018 0.00000 -0.00169 -0.00169 2.03707 A15 1.87898 -0.00018 0.00000 -0.00306 -0.00305 1.87592 A16 1.77092 0.00016 0.00000 -0.00011 -0.00013 1.77079 A17 1.93691 0.00029 0.00000 0.00536 0.00536 1.94227 A18 1.90953 -0.00010 0.00000 -0.00262 -0.00261 1.90692 A19 1.92079 0.00000 0.00000 0.00179 0.00179 1.92258 A20 1.91185 0.00009 0.00000 0.00129 0.00129 1.91314 A21 1.87776 0.00004 0.00000 0.00062 0.00062 1.87838 A22 1.95755 -0.00018 0.00000 -0.00234 -0.00234 1.95521 A23 1.86402 -0.00003 0.00000 -0.00061 -0.00061 1.86342 A24 1.93376 -0.00001 0.00000 -0.00269 -0.00269 1.93107 A25 1.91572 0.00009 0.00000 0.00393 0.00393 1.91965 A26 1.93780 0.00001 0.00000 0.00039 0.00039 1.93819 A27 1.92913 0.00001 0.00000 0.00107 0.00107 1.93020 A28 1.95114 -0.00003 0.00000 -0.00229 -0.00229 1.94886 A29 1.88476 -0.00001 0.00000 0.00013 0.00013 1.88489 A30 1.87481 0.00002 0.00000 0.00078 0.00078 1.87559 A31 1.88360 0.00000 0.00000 -0.00003 -0.00003 1.88357 A32 1.94402 -0.00043 0.00000 -0.00265 -0.00265 1.94137 A33 1.77970 -0.00003 0.00000 -0.00356 -0.00356 1.77614 A34 1.82241 -0.00002 0.00000 0.00159 0.00156 1.82397 A35 1.61871 -0.00009 0.00000 0.00191 0.00187 1.62058 D1 -2.93747 0.00006 0.00000 -0.00702 -0.00701 -2.94448 D2 -1.25212 -0.00003 0.00000 -0.00672 -0.00673 -1.25885 D3 1.15434 -0.00006 0.00000 -0.01089 -0.01089 1.14344 D4 -0.84780 0.00004 0.00000 -0.00684 -0.00683 -0.85463 D5 0.83755 -0.00006 0.00000 -0.00653 -0.00654 0.83100 D6 -3.03918 -0.00008 0.00000 -0.01071 -0.01071 -3.04989 D7 1.24355 0.00007 0.00000 -0.00588 -0.00587 1.23768 D8 2.92890 -0.00002 0.00000 -0.00557 -0.00558 2.92332 D9 -0.94783 -0.00005 0.00000 -0.00975 -0.00975 -0.95757 D10 1.82655 -0.00007 0.00000 -0.01798 -0.01798 1.80857 D11 -0.23622 -0.00006 0.00000 -0.01859 -0.01860 -0.25482 D12 -2.32951 -0.00014 0.00000 -0.02095 -0.02095 -2.35046 D13 0.73614 -0.00013 0.00000 -0.00024 -0.00024 0.73590 D14 2.92791 -0.00002 0.00000 0.00313 0.00313 2.93104 D15 -1.33806 -0.00002 0.00000 0.00392 0.00391 -1.33415 D16 2.65623 -0.00017 0.00000 0.00059 0.00059 2.65682 D17 -1.43519 -0.00006 0.00000 0.00397 0.00396 -1.43123 D18 0.58203 -0.00006 0.00000 0.00476 0.00474 0.58677 D19 -1.59606 0.00000 0.00000 0.00735 0.00735 -1.58871 D20 0.59570 0.00010 0.00000 0.01073 0.01073 0.60643 D21 2.61292 0.00011 0.00000 0.01152 0.01151 2.62443 D22 3.07229 0.00022 0.00000 0.03550 0.03549 3.10779 D23 0.93759 0.00020 0.00000 0.03488 0.03488 0.97247 D24 -0.81134 0.00016 0.00000 0.03094 0.03095 -0.78039 D25 -0.23752 0.00002 0.00000 0.02100 0.02100 -0.21651 D26 -1.01937 0.00014 0.00000 0.05305 0.05305 -0.96633 D27 -3.03938 0.00010 0.00000 0.05275 0.05275 -2.98662 D28 1.13539 0.00007 0.00000 0.04890 0.04890 1.18429 D29 3.10134 0.00028 0.00000 0.05396 0.05397 -3.12788 D30 1.08134 0.00024 0.00000 0.05367 0.05367 1.13501 D31 -1.02708 0.00021 0.00000 0.04982 0.04982 -0.97726 D32 0.97850 0.00015 0.00000 0.04998 0.04998 1.02848 D33 -1.04150 0.00012 0.00000 0.04969 0.04969 -0.99181 D34 3.13327 0.00009 0.00000 0.04584 0.04583 -3.10409 D35 -0.83257 -0.00003 0.00000 0.00407 0.00408 -0.82849 D36 -2.99708 0.00014 0.00000 0.00737 0.00737 -2.98971 D37 1.15358 -0.00016 0.00000 0.00125 0.00124 1.15482 D38 0.99998 0.00001 0.00000 0.00956 0.00956 1.00954 D39 3.09124 0.00001 0.00000 0.01069 0.01069 3.10192 D40 -1.09336 0.00001 0.00000 0.00985 0.00985 -1.08351 D41 -3.14078 0.00000 0.00000 0.00760 0.00761 -3.13317 D42 -1.04952 0.00000 0.00000 0.00873 0.00873 -1.04079 D43 1.04906 -0.00001 0.00000 0.00789 0.00789 1.05695 D44 -1.08636 0.00001 0.00000 0.00765 0.00765 -1.07871 D45 1.00490 0.00002 0.00000 0.00878 0.00878 1.01367 D46 3.10348 0.00001 0.00000 0.00794 0.00794 3.11142 D47 -1.48334 -0.00071 0.00000 -0.15078 -0.15078 -1.63412 D48 0.63137 -0.00017 0.00000 -0.01169 -0.01170 0.61968 Item Value Threshold Converged? Maximum Force 0.001550 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.246872 0.001800 NO RMS Displacement 0.041652 0.001200 NO Predicted change in Energy=-1.283988D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388814 0.053299 1.975315 2 1 0 -0.552585 0.488851 2.318098 3 1 0 0.371378 -1.016435 2.174637 4 1 0 1.202091 0.506821 2.538549 5 6 0 0.580587 0.272374 0.504455 6 1 0 1.595542 -0.469381 0.079993 7 6 0 -0.308567 -0.547120 -0.468809 8 6 0 -1.770341 -0.691377 -0.098082 9 1 0 -1.853990 -1.114457 0.904048 10 1 0 -2.215112 -1.414812 -0.783306 11 6 0 -2.515926 0.635603 -0.185207 12 1 0 -2.443741 1.060365 -1.186833 13 1 0 -3.570815 0.498091 0.046646 14 1 0 -2.112294 1.370522 0.511715 15 8 0 0.718629 1.623361 0.288579 16 8 0 0.949080 1.903784 -1.083795 17 1 0 1.912094 1.928669 -1.120329 18 1 0 -0.193125 -0.112571 -1.462907 19 8 0 0.314137 -1.817787 -0.416440 20 8 0 1.672161 -1.547479 -0.570138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092445 0.000000 3 H 1.088286 1.772054 0.000000 4 H 1.088271 1.768561 1.772802 0.000000 5 C 1.499399 2.149474 2.119978 2.139806 0.000000 6 H 2.306866 3.246809 2.487042 2.674373 1.326839 7 C 2.611625 2.983225 2.769547 3.526624 1.552227 8 C 3.084715 2.951914 3.139726 4.150042 2.611269 9 H 2.746167 2.502756 2.564424 3.826195 2.830219 10 H 4.067649 4.000829 3.949438 5.138547 3.510108 11 C 3.666666 3.184773 4.078556 4.610757 3.193111 12 H 4.363110 4.023387 4.851544 5.241848 3.553582 13 H 4.426766 3.777472 4.728956 5.384263 4.182663 14 H 3.183196 2.544220 3.825115 3.979847 2.908193 15 O 2.327863 2.649913 3.262870 2.557881 1.375073 16 O 3.618887 3.978681 4.413479 3.890615 2.306475 17 H 3.926882 4.468836 4.680198 3.989128 2.675098 18 H 3.491065 3.845376 3.790431 4.282747 2.148797 19 O 3.037603 3.680963 2.712771 3.863188 2.299525 20 O 3.269373 4.175888 3.083478 3.755669 2.378687 6 7 8 9 10 6 H 0.000000 7 C 1.983143 0.000000 8 C 3.377893 1.514936 0.000000 9 H 3.604783 2.143581 1.090990 0.000000 10 H 4.019976 2.118186 1.091197 1.751510 0.000000 11 C 4.265617 2.520258 1.524586 2.165027 2.156945 12 H 4.501197 2.767406 2.169665 3.073994 2.518254 13 H 5.256268 3.464162 2.162749 2.506578 2.487156 14 H 4.161691 2.809308 2.177203 2.528985 3.073391 15 O 2.278608 2.517887 3.420890 3.806943 4.357323 16 O 2.721071 2.822555 3.886096 4.573674 4.595158 17 H 2.700301 3.389003 4.633568 5.248057 5.322243 18 H 2.388971 1.091051 2.164573 3.060184 2.499224 19 O 1.925264 1.416015 2.390649 2.634225 2.587293 20 O 1.261283 2.221321 3.578627 3.846359 3.895373 11 12 13 14 15 11 C 0.000000 12 H 1.090362 0.000000 13 H 1.088786 1.762929 0.000000 14 H 1.090287 1.758159 1.762018 0.000000 15 O 3.415038 3.534740 4.441181 2.850937 0.000000 16 O 3.797632 3.497600 4.866551 3.493140 1.419562 17 H 4.706786 4.442034 5.785384 4.378446 1.871522 18 H 2.754576 2.552894 3.749727 3.127605 2.629156 19 O 3.752579 4.059946 4.546493 4.112707 3.535840 20 O 4.738575 4.911396 5.661588 4.899718 3.420650 16 17 18 19 20 16 O 0.000000 17 H 0.964028 0.000000 18 H 2.348200 2.952281 0.000000 19 O 3.833876 4.133383 2.064018 0.000000 20 O 3.563412 3.527589 2.517000 1.393168 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.346373 0.078797 1.981164 2 1 0 -0.619930 0.479496 2.296022 3 1 0 0.368569 -0.987832 2.196052 4 1 0 1.126915 0.573687 2.555771 5 6 0 0.562993 0.285008 0.511896 6 1 0 1.617327 -0.419678 0.121640 7 6 0 -0.268694 -0.584417 -0.468820 8 6 0 -1.731459 -0.784264 -0.129098 9 1 0 -1.820767 -1.196356 0.877115 10 1 0 -2.129918 -1.535157 -0.813277 11 6 0 -2.529058 0.509128 -0.252925 12 1 0 -2.451282 0.922430 -1.258918 13 1 0 -3.582452 0.331031 -0.042933 14 1 0 -2.172438 1.269944 0.441847 15 8 0 0.650021 1.637413 0.278971 16 8 0 0.900455 1.907908 -1.091894 17 1 0 1.862204 1.972399 -1.107028 18 1 0 -0.148289 -0.159429 -1.466457 19 8 0 0.404641 -1.827162 -0.383357 20 8 0 1.753524 -1.502664 -0.510363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5702551 1.5135857 1.1281984 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 516.4104075416 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 = 516.3975323234 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999774 -0.005621 -0.012261 -0.016460 Ang= -2.44 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 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) = -497.814097965 A.U. after 16 cycles NFock= 16 Conv=0.48D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7595, 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 0.000002566 -0.000016470 0.000018453 2 1 0.000008249 -0.000002460 -0.000006561 3 1 0.000003653 0.000004081 0.000009811 4 1 0.000002261 -0.000011643 -0.000038536 5 6 0.000114484 0.001077575 0.000303967 6 1 0.000167735 -0.000059513 -0.000081089 7 6 0.000148443 -0.000482891 0.000189458 8 6 -0.000023761 0.000075592 -0.000083927 9 1 0.000008732 -0.000059347 -0.000089025 10 1 -0.000006022 0.000047676 -0.000044594 11 6 -0.000030611 0.000041250 0.000045199 12 1 0.000003155 0.000000180 0.000005509 13 1 0.000002667 -0.000000592 0.000009498 14 1 0.000047235 -0.000018220 0.000012148 15 8 -0.000322572 -0.001427004 0.000813951 16 8 0.000226314 0.000219155 -0.000939653 17 1 0.000131434 0.000117729 0.000007194 18 1 -0.000187744 -0.000128542 -0.000207417 19 8 -0.000366484 0.000226694 0.000062857 20 8 0.000070265 0.000396750 0.000012758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001427004 RMS 0.000313540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001047362 RMS 0.000174451 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 --- -0.08998 0.00196 0.00204 0.00234 0.00411 Eigenvalues --- 0.00504 0.01021 0.01223 0.02694 0.02841 Eigenvalues --- 0.03365 0.03581 0.03819 0.04266 0.04410 Eigenvalues --- 0.04491 0.04541 0.04903 0.05848 0.06927 Eigenvalues --- 0.06980 0.10191 0.10642 0.11223 0.12021 Eigenvalues --- 0.12095 0.12574 0.13826 0.13892 0.14466 Eigenvalues --- 0.15983 0.16786 0.17501 0.18924 0.20076 Eigenvalues --- 0.23620 0.25204 0.27238 0.27422 0.28581 Eigenvalues --- 0.29009 0.30373 0.31627 0.32343 0.32522 Eigenvalues --- 0.32785 0.32888 0.33187 0.33439 0.33607 Eigenvalues --- 0.33743 0.33988 0.44083 0.48446 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 -0.72635 0.61178 0.14448 -0.10640 0.07995 R6 A35 D5 A13 D2 1 -0.07245 0.06942 -0.06799 0.06529 -0.06455 RFO step: Lambda0=3.421987063D-07 Lambda=-4.82405566D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01664543 RMS(Int)= 0.00067254 Iteration 2 RMS(Cart)= 0.00063116 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06442 -0.00001 0.00000 -0.00005 -0.00005 2.06438 R2 2.05656 0.00000 0.00000 -0.00003 -0.00003 2.05653 R3 2.05654 -0.00002 0.00000 -0.00005 -0.00005 2.05648 R4 2.83345 -0.00001 0.00000 0.00030 0.00030 2.83376 R5 2.50736 -0.00007 0.00000 -0.00140 -0.00140 2.50596 R6 2.93328 0.00027 0.00000 0.00182 0.00182 2.93510 R7 2.59851 -0.00105 0.00000 -0.00446 -0.00446 2.59405 R8 2.38348 -0.00024 0.00000 0.00100 0.00100 2.38448 R9 2.86281 -0.00005 0.00000 -0.00003 -0.00003 2.86278 R10 2.06179 0.00012 0.00000 0.00063 0.00063 2.06241 R11 2.67588 -0.00038 0.00000 -0.00208 -0.00208 2.67380 R12 2.06167 -0.00006 0.00000 -0.00010 -0.00010 2.06157 R13 2.06206 0.00000 0.00000 -0.00002 -0.00002 2.06204 R14 2.88105 0.00000 0.00000 0.00014 0.00014 2.88119 R15 2.06049 0.00000 0.00000 0.00001 0.00001 2.06049 R16 2.05751 0.00000 0.00000 -0.00003 -0.00003 2.05747 R17 2.06034 0.00001 0.00000 -0.00005 -0.00005 2.06030 R18 2.68258 0.00103 0.00000 0.00621 0.00621 2.68880 R19 1.82175 0.00013 0.00000 -0.00017 -0.00017 1.82157 R20 2.63271 0.00022 0.00000 0.00060 0.00060 2.63330 A1 1.89718 0.00000 0.00000 -0.00006 -0.00006 1.89712 A2 1.89172 0.00002 0.00000 0.00028 0.00028 1.89200 A3 1.93881 0.00000 0.00000 0.00055 0.00055 1.93937 A4 1.90373 0.00001 0.00000 -0.00004 -0.00004 1.90369 A5 1.90216 0.00002 0.00000 -0.00037 -0.00037 1.90180 A6 1.92968 -0.00005 0.00000 -0.00037 -0.00037 1.92931 A7 1.90707 0.00007 0.00000 0.00203 0.00203 1.90910 A8 2.05406 -0.00007 0.00000 -0.00147 -0.00147 2.05259 A9 1.88640 0.00008 0.00000 0.00094 0.00093 1.88734 A10 1.51321 0.00005 0.00000 -0.00024 -0.00024 1.51297 A11 2.00670 -0.00015 0.00000 -0.00045 -0.00046 2.00625 A12 2.06891 0.00001 0.00000 -0.00074 -0.00074 2.06817 A13 2.33119 -0.00013 0.00000 -0.00116 -0.00116 2.33003 A14 2.03707 0.00001 0.00000 0.00015 0.00015 2.03722 A15 1.87592 0.00012 0.00000 0.00134 0.00134 1.87726 A16 1.77079 -0.00004 0.00000 -0.00048 -0.00048 1.77031 A17 1.94227 -0.00015 0.00000 -0.00197 -0.00197 1.94030 A18 1.90692 0.00007 0.00000 0.00134 0.00134 1.90825 A19 1.92258 0.00000 0.00000 -0.00024 -0.00024 1.92234 A20 1.91314 0.00000 0.00000 -0.00056 -0.00056 1.91258 A21 1.87838 0.00001 0.00000 0.00040 0.00040 1.87878 A22 1.95521 -0.00004 0.00000 -0.00001 -0.00001 1.95519 A23 1.86342 -0.00001 0.00000 0.00021 0.00021 1.86362 A24 1.93107 0.00000 0.00000 0.00017 0.00017 1.93124 A25 1.91965 0.00004 0.00000 -0.00019 -0.00019 1.91947 A26 1.93819 0.00001 0.00000 0.00012 0.00012 1.93832 A27 1.93020 0.00001 0.00000 -0.00002 -0.00002 1.93018 A28 1.94886 -0.00007 0.00000 -0.00034 -0.00034 1.94852 A29 1.88489 0.00000 0.00000 0.00017 0.00017 1.88506 A30 1.87559 0.00002 0.00000 -0.00015 -0.00015 1.87544 A31 1.88357 0.00003 0.00000 0.00023 0.00023 1.88379 A32 1.94137 0.00045 0.00000 -0.00178 -0.00178 1.93959 A33 1.77614 0.00002 0.00000 -0.00514 -0.00514 1.77100 A34 1.82397 -0.00007 0.00000 -0.00098 -0.00098 1.82299 A35 1.62058 0.00013 0.00000 0.00057 0.00057 1.62115 D1 -2.94448 -0.00006 0.00000 -0.00216 -0.00216 -2.94665 D2 -1.25885 0.00001 0.00000 -0.00190 -0.00191 -1.26076 D3 1.14344 0.00003 0.00000 -0.00355 -0.00355 1.13989 D4 -0.85463 -0.00005 0.00000 -0.00214 -0.00213 -0.85677 D5 0.83100 0.00002 0.00000 -0.00188 -0.00188 0.82913 D6 -3.04989 0.00004 0.00000 -0.00352 -0.00352 -3.05341 D7 1.23768 -0.00005 0.00000 -0.00264 -0.00264 1.23505 D8 2.92332 0.00001 0.00000 -0.00238 -0.00238 2.92094 D9 -0.95757 0.00003 0.00000 -0.00402 -0.00402 -0.96160 D10 1.80857 0.00001 0.00000 -0.00384 -0.00384 1.80473 D11 -0.25482 0.00006 0.00000 -0.00243 -0.00243 -0.25725 D12 -2.35046 0.00006 0.00000 -0.00138 -0.00138 -2.35185 D13 0.73590 0.00005 0.00000 0.00225 0.00225 0.73815 D14 2.93104 -0.00004 0.00000 0.00084 0.00084 2.93188 D15 -1.33415 -0.00001 0.00000 0.00086 0.00086 -1.33329 D16 2.65682 0.00014 0.00000 0.00424 0.00424 2.66106 D17 -1.43123 0.00005 0.00000 0.00283 0.00283 -1.42840 D18 0.58677 0.00008 0.00000 0.00285 0.00285 0.58962 D19 -1.58871 0.00000 0.00000 0.00342 0.00342 -1.58529 D20 0.60643 -0.00009 0.00000 0.00201 0.00201 0.60843 D21 2.62443 -0.00006 0.00000 0.00203 0.00203 2.62646 D22 3.10779 -0.00015 0.00000 -0.01131 -0.01131 3.09648 D23 0.97247 -0.00020 0.00000 -0.01434 -0.01434 0.95813 D24 -0.78039 -0.00017 0.00000 -0.01332 -0.01332 -0.79370 D25 -0.21651 -0.00005 0.00000 0.00146 0.00146 -0.21506 D26 -0.96633 -0.00004 0.00000 -0.02033 -0.02033 -0.98666 D27 -2.98662 -0.00004 0.00000 -0.02050 -0.02050 -3.00713 D28 1.18429 -0.00006 0.00000 -0.02052 -0.02052 1.16377 D29 -3.12788 -0.00009 0.00000 -0.02059 -0.02059 3.13472 D30 1.13501 -0.00008 0.00000 -0.02076 -0.02076 1.11425 D31 -0.97726 -0.00011 0.00000 -0.02078 -0.02078 -0.99804 D32 1.02848 -0.00004 0.00000 -0.01990 -0.01990 1.00858 D33 -0.99181 -0.00003 0.00000 -0.02007 -0.02007 -1.01189 D34 -3.10409 -0.00006 0.00000 -0.02009 -0.02009 -3.12418 D35 -0.82849 0.00001 0.00000 -0.00212 -0.00212 -0.83061 D36 -2.98971 -0.00002 0.00000 -0.00267 -0.00267 -2.99237 D37 1.15482 0.00013 0.00000 -0.00093 -0.00093 1.15389 D38 1.00954 0.00000 0.00000 0.00120 0.00120 1.01075 D39 3.10192 0.00002 0.00000 0.00148 0.00148 3.10341 D40 -1.08351 0.00002 0.00000 0.00153 0.00153 -1.08198 D41 -3.13317 -0.00002 0.00000 0.00060 0.00060 -3.13257 D42 -1.04079 0.00000 0.00000 0.00088 0.00088 -1.03991 D43 1.05695 0.00000 0.00000 0.00093 0.00093 1.05789 D44 -1.07871 -0.00001 0.00000 0.00084 0.00084 -1.07787 D45 1.01367 0.00001 0.00000 0.00112 0.00112 1.01480 D46 3.11142 0.00001 0.00000 0.00117 0.00117 3.11259 D47 -1.63412 -0.00021 0.00000 -0.07976 -0.07976 -1.71388 D48 0.61968 0.00013 0.00000 0.00119 0.00119 0.62087 Item Value Threshold Converged? Maximum Force 0.001047 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.108967 0.001800 NO RMS Displacement 0.016588 0.001200 NO Predicted change in Energy=-2.421535D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383227 0.059287 1.970897 2 1 0 -0.558030 0.498040 2.309885 3 1 0 0.363773 -1.009344 2.175782 4 1 0 1.196481 0.514373 2.532846 5 6 0 0.578333 0.269842 0.499069 6 1 0 1.593750 -0.472492 0.079066 7 6 0 -0.309925 -0.557098 -0.470244 8 6 0 -1.772769 -0.696864 -0.102096 9 1 0 -1.859015 -1.130949 0.895038 10 1 0 -2.221807 -1.409502 -0.795779 11 6 0 -2.510310 0.635587 -0.174142 12 1 0 -2.435993 1.071106 -1.170986 13 1 0 -3.565852 0.501972 0.056926 14 1 0 -2.101477 1.360084 0.530577 15 8 0 0.714260 1.617220 0.274490 16 8 0 0.962793 1.885528 -1.100552 17 1 0 1.921428 1.986332 -1.105975 18 1 0 -0.193613 -0.130742 -1.468145 19 8 0 0.312366 -1.826253 -0.407098 20 8 0 1.670393 -1.555806 -0.563369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092421 0.000000 3 H 1.088269 1.771980 0.000000 4 H 1.088243 1.768697 1.772741 0.000000 5 C 1.499559 2.149989 2.119839 2.139662 0.000000 6 H 2.308069 3.247868 2.489432 2.674465 1.326098 7 C 2.611429 2.983956 2.767643 3.526451 1.553190 8 C 3.085026 2.953141 3.138659 4.150477 2.612202 9 H 2.757133 2.519515 2.568244 3.837389 2.838956 10 H 4.074069 4.006497 3.959233 5.144486 3.512493 11 C 3.647721 3.162389 4.060578 4.591599 3.182247 12 H 4.340877 3.996451 4.834028 5.217585 3.537976 13 H 4.410724 3.758036 4.713342 5.367509 4.174164 14 H 3.152832 2.508243 3.794515 3.949789 2.893268 15 O 2.326916 2.648419 3.261379 2.559098 1.372713 16 O 3.620063 3.983606 4.412876 3.890535 2.305871 17 H 3.942931 4.475581 4.708534 3.991645 2.706734 18 H 3.492258 3.847295 3.789567 4.284444 2.150883 19 O 3.035646 3.679936 2.709474 3.860500 2.299020 20 O 3.269225 4.176093 3.083638 3.754569 2.377890 6 7 8 9 10 6 H 0.000000 7 C 1.983149 0.000000 8 C 3.378848 1.514919 0.000000 9 H 3.608457 2.143124 1.090937 0.000000 10 H 4.025148 2.118456 1.091184 1.751591 0.000000 11 C 4.258551 2.520291 1.524658 2.165174 2.156862 12 H 4.492679 2.768078 2.169819 3.074152 2.517950 13 H 5.250864 3.464189 2.162787 2.506424 2.487428 14 H 4.149325 2.808360 2.177007 2.529202 3.073159 15 O 2.275652 2.516196 3.417911 3.815659 4.350519 16 O 2.711064 2.825513 3.892167 4.587386 4.592579 17 H 2.749092 3.442692 4.674869 5.292753 5.366032 18 H 2.388581 1.091382 2.163403 3.059184 2.490155 19 O 1.926388 1.414917 2.390886 2.625624 2.597458 20 O 1.261811 2.219853 3.578536 3.842418 3.901876 11 12 13 14 15 11 C 0.000000 12 H 1.090366 0.000000 13 H 1.088768 1.763027 0.000000 14 H 1.090261 1.758046 1.762128 0.000000 15 O 3.400401 3.508809 4.428372 2.839027 0.000000 16 O 3.805657 3.495710 4.874691 3.510900 1.422849 17 H 4.725793 4.452975 5.802233 4.387967 1.870610 18 H 2.762025 2.561447 3.754752 3.139649 2.629902 19 O 3.752656 4.065920 4.547146 4.105925 3.533213 20 O 4.736241 4.912462 5.660167 4.891435 3.418230 16 17 18 19 20 16 O 0.000000 17 H 0.963936 0.000000 18 H 2.353241 3.014393 0.000000 19 O 3.831613 4.196822 2.063151 0.000000 20 O 3.554160 3.592239 2.514746 1.393484 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.326246 0.077268 1.981022 2 1 0 -0.638618 0.488345 2.286697 3 1 0 0.335094 -0.989387 2.196656 4 1 0 1.106819 0.564091 2.562383 5 6 0 0.559314 0.279761 0.513591 6 1 0 1.610551 -0.433088 0.132434 7 6 0 -0.271726 -0.585108 -0.473209 8 6 0 -1.739850 -0.768952 -0.147955 9 1 0 -1.842440 -1.195907 0.850709 10 1 0 -2.144219 -1.502573 -0.847219 11 6 0 -2.517530 0.537957 -0.256516 12 1 0 -2.426913 0.965960 -1.255266 13 1 0 -3.574768 0.372221 -0.056031 14 1 0 -2.154047 1.282226 0.452436 15 8 0 0.658415 1.628611 0.278808 16 8 0 0.940034 1.891509 -1.090891 17 1 0 1.894628 2.023485 -1.068424 18 1 0 -0.138826 -0.164903 -1.471647 19 8 0 0.389044 -1.832606 -0.377703 20 8 0 1.741759 -1.519518 -0.495756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5713538 1.5154525 1.1285425 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 516.4720144755 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 = 516.4591484920 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000090 0.003698 0.005318 Ang= -0.74 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 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) = -497.814112888 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7595, 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 0.000013300 -0.000001517 -0.000005534 2 1 -0.000001616 -0.000020315 0.000011795 3 1 0.000006920 -0.000002346 -0.000005012 4 1 0.000000074 0.000004357 0.000011464 5 6 0.000073006 -0.000266575 -0.000073550 6 1 -0.000037593 -0.000040624 0.000025072 7 6 -0.000001828 0.000094158 -0.000015610 8 6 -0.000002915 0.000025005 0.000028811 9 1 0.000014817 0.000000631 0.000032342 10 1 -0.000013621 0.000005277 0.000005038 11 6 -0.000005416 -0.000014119 0.000005994 12 1 0.000003606 0.000007370 -0.000001881 13 1 -0.000005306 -0.000000550 -0.000012811 14 1 -0.000062108 0.000004893 -0.000037368 15 8 0.000056872 0.000355211 -0.000452831 16 8 0.000000886 -0.000033190 0.000453125 17 1 -0.000091571 -0.000071547 0.000006976 18 1 0.000030301 -0.000002524 0.000022374 19 8 0.000090736 -0.000030392 -0.000014024 20 8 -0.000068545 -0.000013203 0.000015630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453125 RMS 0.000106043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479685 RMS 0.000062682 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 --- -0.09009 0.00196 0.00203 0.00266 0.00402 Eigenvalues --- 0.00540 0.01033 0.01219 0.02691 0.02839 Eigenvalues --- 0.03365 0.03581 0.03820 0.04266 0.04409 Eigenvalues --- 0.04490 0.04541 0.04903 0.05847 0.06927 Eigenvalues --- 0.06980 0.10191 0.10641 0.11222 0.12021 Eigenvalues --- 0.12096 0.12581 0.13826 0.13899 0.14466 Eigenvalues --- 0.15984 0.16809 0.17543 0.18925 0.20078 Eigenvalues --- 0.23636 0.25204 0.27268 0.27428 0.28605 Eigenvalues --- 0.29024 0.30382 0.31710 0.32343 0.32524 Eigenvalues --- 0.32785 0.32889 0.33188 0.33440 0.33608 Eigenvalues --- 0.33745 0.33988 0.44100 0.48450 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 -0.72612 0.61182 0.14432 -0.10649 0.08005 R6 A35 D5 A13 D2 1 -0.07254 0.06950 -0.06789 0.06527 -0.06446 RFO step: Lambda0=3.708856784D-09 Lambda=-6.13319261D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00564023 RMS(Int)= 0.00007512 Iteration 2 RMS(Cart)= 0.00007170 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R2 2.05653 0.00000 0.00000 0.00002 0.00002 2.05655 R3 2.05648 0.00001 0.00000 0.00000 0.00000 2.05649 R4 2.83376 0.00001 0.00000 -0.00008 -0.00008 2.83367 R5 2.50596 -0.00002 0.00000 0.00014 0.00014 2.50610 R6 2.93510 -0.00002 0.00000 -0.00025 -0.00025 2.93485 R7 2.59405 0.00024 0.00000 0.00077 0.00077 2.59482 R8 2.38448 -0.00002 0.00000 -0.00031 -0.00031 2.38416 R9 2.86278 0.00007 0.00000 0.00011 0.00011 2.86289 R10 2.06241 -0.00002 0.00000 -0.00006 -0.00006 2.06235 R11 2.67380 0.00005 0.00000 0.00036 0.00036 2.67416 R12 2.06157 0.00003 0.00000 0.00005 0.00005 2.06162 R13 2.06204 0.00000 0.00000 0.00003 0.00003 2.06207 R14 2.88119 0.00003 0.00000 -0.00003 -0.00003 2.88116 R15 2.06049 0.00000 0.00000 0.00002 0.00002 2.06051 R16 2.05747 0.00000 0.00000 0.00002 0.00002 2.05749 R17 2.06030 -0.00004 0.00000 -0.00008 -0.00008 2.06022 R18 2.68880 -0.00048 0.00000 -0.00188 -0.00188 2.68691 R19 1.82157 -0.00010 0.00000 0.00003 0.00003 1.82160 R20 2.63330 -0.00007 0.00000 -0.00030 -0.00030 2.63301 A1 1.89712 -0.00001 0.00000 -0.00013 -0.00013 1.89699 A2 1.89200 -0.00001 0.00000 -0.00004 -0.00004 1.89196 A3 1.93937 0.00003 0.00000 0.00010 0.00010 1.93947 A4 1.90369 0.00000 0.00000 0.00004 0.00004 1.90373 A5 1.90180 -0.00002 0.00000 0.00002 0.00002 1.90181 A6 1.92931 0.00001 0.00000 0.00000 0.00000 1.92931 A7 1.90910 -0.00004 0.00000 -0.00075 -0.00075 1.90835 A8 2.05259 0.00000 0.00000 0.00028 0.00028 2.05287 A9 1.88734 0.00000 0.00000 0.00019 0.00019 1.88752 A10 1.51297 0.00001 0.00000 0.00013 0.00013 1.51310 A11 2.00625 0.00003 0.00000 0.00005 0.00005 2.00630 A12 2.06817 0.00000 0.00000 -0.00003 -0.00003 2.06813 A13 2.33003 0.00001 0.00000 0.00015 0.00015 2.33018 A14 2.03722 0.00006 0.00000 0.00030 0.00030 2.03752 A15 1.87726 -0.00001 0.00000 -0.00005 -0.00005 1.87720 A16 1.77031 -0.00003 0.00000 0.00002 0.00002 1.77033 A17 1.94030 0.00000 0.00000 0.00017 0.00017 1.94047 A18 1.90825 -0.00002 0.00000 -0.00029 -0.00029 1.90796 A19 1.92234 0.00000 0.00000 -0.00018 -0.00018 1.92216 A20 1.91258 -0.00005 0.00000 0.00015 0.00015 1.91273 A21 1.87878 -0.00003 0.00000 -0.00040 -0.00040 1.87838 A22 1.95519 0.00014 0.00000 0.00052 0.00051 1.95571 A23 1.86362 0.00003 0.00000 -0.00011 -0.00011 1.86351 A24 1.93124 0.00000 0.00000 0.00021 0.00021 1.93145 A25 1.91947 -0.00008 0.00000 -0.00042 -0.00042 1.91904 A26 1.93832 -0.00001 0.00000 -0.00012 -0.00012 1.93820 A27 1.93018 -0.00002 0.00000 -0.00014 -0.00014 1.93004 A28 1.94852 0.00008 0.00000 0.00048 0.00048 1.94900 A29 1.88506 0.00000 0.00000 -0.00013 -0.00013 1.88494 A30 1.87544 -0.00003 0.00000 -0.00002 -0.00002 1.87542 A31 1.88379 -0.00003 0.00000 -0.00009 -0.00009 1.88371 A32 1.93959 -0.00005 0.00000 0.00065 0.00065 1.94025 A33 1.77100 -0.00003 0.00000 0.00159 0.00159 1.77259 A34 1.82299 0.00002 0.00000 0.00004 0.00004 1.82302 A35 1.62115 0.00000 0.00000 -0.00012 -0.00012 1.62103 D1 -2.94665 0.00002 0.00000 0.00197 0.00197 -2.94468 D2 -1.26076 0.00000 0.00000 0.00181 0.00181 -1.25894 D3 1.13989 0.00001 0.00000 0.00227 0.00227 1.14216 D4 -0.85677 0.00001 0.00000 0.00188 0.00188 -0.85488 D5 0.82913 0.00000 0.00000 0.00173 0.00173 0.83085 D6 -3.05341 0.00000 0.00000 0.00219 0.00219 -3.05123 D7 1.23505 0.00001 0.00000 0.00195 0.00195 1.23699 D8 2.92094 -0.00001 0.00000 0.00179 0.00179 2.92273 D9 -0.96160 0.00000 0.00000 0.00225 0.00225 -0.95935 D10 1.80473 -0.00001 0.00000 0.00187 0.00187 1.80661 D11 -0.25725 0.00000 0.00000 0.00162 0.00162 -0.25563 D12 -2.35185 -0.00002 0.00000 0.00158 0.00158 -2.35026 D13 0.73815 0.00001 0.00000 -0.00033 -0.00033 0.73783 D14 2.93188 0.00004 0.00000 0.00009 0.00009 2.93196 D15 -1.33329 0.00002 0.00000 -0.00013 -0.00013 -1.33342 D16 2.66106 -0.00004 0.00000 -0.00107 -0.00107 2.65999 D17 -1.42840 -0.00001 0.00000 -0.00066 -0.00066 -1.42906 D18 0.58962 -0.00002 0.00000 -0.00088 -0.00087 0.58875 D19 -1.58529 0.00000 0.00000 -0.00094 -0.00094 -1.58623 D20 0.60843 0.00003 0.00000 -0.00053 -0.00053 0.60790 D21 2.62646 0.00002 0.00000 -0.00075 -0.00075 2.62571 D22 3.09648 0.00000 0.00000 -0.00039 -0.00039 3.09610 D23 0.95813 0.00003 0.00000 0.00041 0.00041 0.95854 D24 -0.79370 0.00000 0.00000 0.00023 0.00023 -0.79348 D25 -0.21506 0.00000 0.00000 -0.00164 -0.00164 -0.21670 D26 -0.98666 0.00002 0.00000 0.00559 0.00559 -0.98107 D27 -3.00713 0.00003 0.00000 0.00586 0.00586 -3.00127 D28 1.16377 0.00007 0.00000 0.00633 0.00633 1.17010 D29 3.13472 -0.00001 0.00000 0.00527 0.00527 3.13999 D30 1.11425 0.00001 0.00000 0.00554 0.00554 1.11979 D31 -0.99804 0.00004 0.00000 0.00601 0.00601 -0.99203 D32 1.00858 0.00001 0.00000 0.00559 0.00559 1.01417 D33 -1.01189 0.00002 0.00000 0.00585 0.00585 -1.00603 D34 -3.12418 0.00006 0.00000 0.00633 0.00633 -3.11785 D35 -0.83061 0.00001 0.00000 0.00019 0.00019 -0.83042 D36 -2.99237 -0.00003 0.00000 -0.00002 -0.00002 -2.99240 D37 1.15389 -0.00001 0.00000 0.00007 0.00007 1.15397 D38 1.01075 -0.00001 0.00000 -0.00199 -0.00199 1.00876 D39 3.10341 -0.00003 0.00000 -0.00232 -0.00232 3.10109 D40 -1.08198 -0.00002 0.00000 -0.00221 -0.00221 -1.08419 D41 -3.13257 0.00002 0.00000 -0.00127 -0.00127 -3.13385 D42 -1.03991 0.00000 0.00000 -0.00161 -0.00161 -1.04152 D43 1.05789 0.00001 0.00000 -0.00149 -0.00149 1.05639 D44 -1.07787 0.00000 0.00000 -0.00154 -0.00154 -1.07941 D45 1.01480 -0.00002 0.00000 -0.00187 -0.00187 1.01292 D46 3.11259 -0.00001 0.00000 -0.00176 -0.00176 3.11083 D47 -1.71388 0.00011 0.00000 0.02896 0.02896 -1.68492 D48 0.62087 0.00000 0.00000 0.00051 0.00051 0.62138 Item Value Threshold Converged? Maximum Force 0.000480 0.000450 NO RMS Force 0.000063 0.000300 YES Maximum Displacement 0.040195 0.001800 NO RMS Displacement 0.005640 0.001200 NO Predicted change in Energy=-3.064734D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385534 0.057991 1.972052 2 1 0 -0.556273 0.494272 2.312703 3 1 0 0.368300 -1.011025 2.175188 4 1 0 1.198390 0.513743 2.534042 5 6 0 0.578909 0.271371 0.500447 6 1 0 1.594069 -0.470483 0.078741 7 6 0 -0.310013 -0.553660 -0.469671 8 6 0 -1.772514 -0.695120 -0.100570 9 1 0 -1.857750 -1.126317 0.897930 10 1 0 -2.219979 -1.411006 -0.791942 11 6 0 -2.513536 0.635124 -0.177215 12 1 0 -2.438954 1.068057 -1.175176 13 1 0 -3.569081 0.499079 0.052469 14 1 0 -2.108134 1.362875 0.526070 15 8 0 0.714953 1.619510 0.278018 16 8 0 0.962244 1.890868 -1.095619 17 1 0 1.923256 1.965062 -1.107942 18 1 0 -0.194627 -0.125230 -1.466754 19 8 0 0.312772 -1.822947 -0.409902 20 8 0 1.670448 -1.551845 -0.566682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092421 0.000000 3 H 1.088282 1.771910 0.000000 4 H 1.088245 1.768676 1.772778 0.000000 5 C 1.499516 2.150023 2.119824 2.139628 0.000000 6 H 2.307481 3.247354 2.487928 2.674652 1.326171 7 C 2.611497 2.983356 2.768496 3.526602 1.553057 8 C 3.085468 2.952589 3.140375 4.150759 2.612378 9 H 2.754749 2.514305 2.569042 3.834925 2.837046 10 H 4.072630 4.004601 3.957655 5.143159 3.512042 11 C 3.654728 3.170237 4.067995 4.598265 3.186653 12 H 4.347759 4.004874 4.840268 5.224541 3.542586 13 H 4.417956 3.766390 4.721156 5.374682 4.178320 14 H 3.164169 2.520872 3.806273 3.960565 2.900386 15 O 2.327361 2.649928 3.261769 2.558530 1.373121 16 O 3.619757 3.984098 4.412701 3.889303 2.305893 17 H 3.935463 4.473488 4.696160 3.986954 2.694953 18 H 3.492213 3.846930 3.790154 4.284292 2.150705 19 O 3.035940 3.679311 2.710165 3.861508 2.299072 20 O 3.269213 4.175613 3.083169 3.755527 2.377885 6 7 8 9 10 6 H 0.000000 7 C 1.983230 0.000000 8 C 3.378831 1.514977 0.000000 9 H 3.607803 2.143305 1.090962 0.000000 10 H 4.023635 2.118224 1.091199 1.751550 0.000000 11 C 4.261490 2.520764 1.524643 2.165333 2.156552 12 H 4.494962 2.767687 2.169726 3.074222 2.518050 13 H 5.253461 3.464450 2.162679 2.507064 2.486268 14 H 4.155431 2.810311 2.177306 2.529238 3.073123 15 O 2.276099 2.516399 3.418821 3.813483 4.352318 16 O 2.711881 2.825980 3.893117 4.585848 4.595774 17 H 2.729186 3.426199 4.663698 5.279787 5.353886 18 H 2.388972 1.091349 2.163554 3.059393 2.492117 19 O 1.926046 1.415106 2.390837 2.628096 2.594317 20 O 1.261645 2.219912 3.578440 3.843741 3.899488 11 12 13 14 15 11 C 0.000000 12 H 1.090376 0.000000 13 H 1.088778 1.762962 0.000000 14 H 1.090221 1.758009 1.762047 0.000000 15 O 3.405788 3.516106 4.433868 2.845560 0.000000 16 O 3.808071 3.500213 4.877303 3.512246 1.421853 17 H 4.724416 4.453988 5.801846 4.391438 1.870905 18 H 2.760143 2.558507 3.752964 3.138044 2.629769 19 O 3.752902 4.063932 4.546908 4.109294 3.533482 20 O 4.737113 4.911348 5.660592 4.895650 3.418184 16 17 18 19 20 16 O 0.000000 17 H 0.963951 0.000000 18 H 2.353878 2.997248 0.000000 19 O 3.832028 4.174916 2.063161 0.000000 20 O 3.554378 3.567283 2.514730 1.393327 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.331981 0.076949 1.981278 2 1 0 -0.631999 0.488197 2.289500 3 1 0 0.341122 -0.989690 2.197041 4 1 0 1.114152 0.563702 2.560551 5 6 0 0.561272 0.279198 0.513262 6 1 0 1.610096 -0.436155 0.129895 7 6 0 -0.273973 -0.583648 -0.471546 8 6 0 -1.741598 -0.765383 -0.142599 9 1 0 -1.842608 -1.187474 0.858317 10 1 0 -2.147116 -1.502479 -0.837552 11 6 0 -2.519863 0.540679 -0.256796 12 1 0 -2.429566 0.964187 -1.257499 13 1 0 -3.577022 0.375161 -0.055656 14 1 0 -2.157074 1.288487 0.448718 15 8 0 0.662980 1.628213 0.278154 16 8 0 0.941561 1.891179 -1.091119 17 1 0 1.899854 1.994494 -1.076936 18 1 0 -0.142797 -0.163387 -1.470153 19 8 0 0.384808 -1.832585 -0.378345 20 8 0 1.737657 -1.522033 -0.499667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5713302 1.5142120 1.1281502 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 516.4371360357 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 = 516.4242697258 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000187 -0.000826 0.000877 Ang= 0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 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) = -497.814116104 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7595, 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 -0.000005123 0.000003120 -0.000001087 2 1 -0.000003792 0.000000432 -0.000001669 3 1 -0.000000911 -0.000000283 -0.000001272 4 1 0.000000261 -0.000000690 0.000001286 5 6 0.000004425 -0.000029456 -0.000009981 6 1 -0.000006218 0.000004313 -0.000001398 7 6 -0.000010724 0.000011131 -0.000001198 8 6 0.000000795 -0.000003768 -0.000000994 9 1 0.000001446 0.000002944 0.000002005 10 1 0.000000310 -0.000000218 0.000000537 11 6 0.000007446 -0.000002371 0.000001080 12 1 0.000000554 0.000001393 0.000000684 13 1 0.000000774 0.000001916 0.000000586 14 1 0.000000462 0.000002000 0.000002001 15 8 0.000002128 0.000031954 -0.000010255 16 8 0.000001674 -0.000003512 0.000018241 17 1 -0.000006376 -0.000004882 -0.000001045 18 1 0.000003251 0.000004905 0.000004579 19 8 0.000005785 -0.000004979 -0.000003133 20 8 0.000003833 -0.000013950 0.000001032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031954 RMS 0.000007453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022836 RMS 0.000005115 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 --- -0.09019 0.00193 0.00200 0.00255 0.00405 Eigenvalues --- 0.00539 0.01034 0.01223 0.02686 0.02840 Eigenvalues --- 0.03365 0.03593 0.03820 0.04266 0.04409 Eigenvalues --- 0.04491 0.04541 0.04902 0.05847 0.06927 Eigenvalues --- 0.06980 0.10192 0.10641 0.11223 0.12021 Eigenvalues --- 0.12096 0.12586 0.13826 0.13898 0.14466 Eigenvalues --- 0.15984 0.16802 0.17539 0.18926 0.20077 Eigenvalues --- 0.23638 0.25205 0.27265 0.27426 0.28603 Eigenvalues --- 0.29020 0.30391 0.31711 0.32344 0.32526 Eigenvalues --- 0.32785 0.32889 0.33189 0.33440 0.33610 Eigenvalues --- 0.33747 0.33989 0.44112 0.48441 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 -0.72581 0.61198 0.14432 -0.10656 0.08035 R6 A35 D5 A13 D2 1 -0.07239 0.06937 -0.06804 0.06527 -0.06467 RFO step: Lambda0=4.235104628D-10 Lambda=-4.22504934D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052286 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06438 0.00000 0.00000 0.00001 0.00001 2.06438 R2 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 R3 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R4 2.83367 0.00000 0.00000 -0.00001 -0.00001 2.83366 R5 2.50610 0.00000 0.00000 0.00005 0.00005 2.50615 R6 2.93485 -0.00001 0.00000 -0.00004 -0.00004 2.93481 R7 2.59482 0.00002 0.00000 0.00010 0.00010 2.59492 R8 2.38416 0.00001 0.00000 -0.00005 -0.00005 2.38411 R9 2.86289 -0.00001 0.00000 -0.00003 -0.00003 2.86286 R10 2.06235 0.00000 0.00000 -0.00001 -0.00001 2.06234 R11 2.67416 0.00001 0.00000 0.00005 0.00005 2.67421 R12 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 R13 2.06207 0.00000 0.00000 -0.00001 -0.00001 2.06206 R14 2.88116 0.00000 0.00000 -0.00001 -0.00001 2.88115 R15 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R16 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R17 2.06022 0.00000 0.00000 0.00001 0.00001 2.06023 R18 2.68691 -0.00002 0.00000 -0.00010 -0.00010 2.68681 R19 1.82160 -0.00001 0.00000 0.00000 0.00000 1.82161 R20 2.63301 0.00000 0.00000 0.00001 0.00001 2.63302 A1 1.89699 0.00000 0.00000 -0.00001 -0.00001 1.89699 A2 1.89196 0.00000 0.00000 0.00001 0.00001 1.89197 A3 1.93947 0.00000 0.00000 -0.00006 -0.00006 1.93941 A4 1.90373 0.00000 0.00000 0.00001 0.00001 1.90373 A5 1.90181 0.00000 0.00000 0.00001 0.00001 1.90183 A6 1.92931 0.00000 0.00000 0.00003 0.00003 1.92935 A7 1.90835 0.00000 0.00000 0.00015 0.00015 1.90851 A8 2.05287 0.00000 0.00000 -0.00001 -0.00001 2.05286 A9 1.88752 0.00000 0.00000 -0.00006 -0.00006 1.88747 A10 1.51310 0.00000 0.00000 0.00002 0.00002 1.51312 A11 2.00630 0.00000 0.00000 -0.00007 -0.00007 2.00623 A12 2.06813 0.00000 0.00000 0.00000 0.00000 2.06813 A13 2.33018 0.00000 0.00000 0.00008 0.00008 2.33026 A14 2.03752 -0.00001 0.00000 -0.00011 -0.00011 2.03741 A15 1.87720 0.00000 0.00000 -0.00004 -0.00004 1.87716 A16 1.77033 0.00000 0.00000 0.00006 0.00006 1.77039 A17 1.94047 0.00001 0.00000 0.00006 0.00006 1.94053 A18 1.90796 0.00000 0.00000 -0.00003 -0.00003 1.90793 A19 1.92216 0.00000 0.00000 0.00006 0.00006 1.92221 A20 1.91273 0.00000 0.00000 -0.00003 -0.00003 1.91270 A21 1.87838 0.00000 0.00000 0.00006 0.00006 1.87844 A22 1.95571 -0.00001 0.00000 -0.00007 -0.00007 1.95563 A23 1.86351 0.00000 0.00000 0.00002 0.00002 1.86353 A24 1.93145 0.00000 0.00000 -0.00003 -0.00003 1.93142 A25 1.91904 0.00001 0.00000 0.00006 0.00006 1.91911 A26 1.93820 0.00000 0.00000 0.00002 0.00002 1.93821 A27 1.93004 0.00000 0.00000 0.00002 0.00002 1.93006 A28 1.94900 0.00000 0.00000 -0.00001 -0.00001 1.94899 A29 1.88494 0.00000 0.00000 0.00000 0.00000 1.88494 A30 1.87542 0.00000 0.00000 -0.00001 -0.00001 1.87541 A31 1.88371 0.00000 0.00000 -0.00002 -0.00002 1.88369 A32 1.94025 -0.00001 0.00000 0.00003 0.00003 1.94028 A33 1.77259 0.00000 0.00000 0.00014 0.00014 1.77273 A34 1.82302 0.00000 0.00000 0.00007 0.00007 1.82310 A35 1.62103 -0.00001 0.00000 -0.00002 -0.00002 1.62101 D1 -2.94468 0.00000 0.00000 0.00023 0.00023 -2.94445 D2 -1.25894 0.00000 0.00000 0.00033 0.00033 -1.25862 D3 1.14216 0.00000 0.00000 0.00025 0.00025 1.14241 D4 -0.85488 0.00000 0.00000 0.00019 0.00019 -0.85469 D5 0.83085 0.00000 0.00000 0.00029 0.00029 0.83115 D6 -3.05123 0.00000 0.00000 0.00021 0.00021 -3.05102 D7 1.23699 0.00000 0.00000 0.00023 0.00023 1.23722 D8 2.92273 0.00000 0.00000 0.00033 0.00033 2.92306 D9 -0.95935 0.00000 0.00000 0.00024 0.00024 -0.95911 D10 1.80661 0.00000 0.00000 0.00022 0.00022 1.80682 D11 -0.25563 0.00000 0.00000 0.00020 0.00020 -0.25542 D12 -2.35026 0.00000 0.00000 0.00021 0.00021 -2.35005 D13 0.73783 -0.00001 0.00000 -0.00045 -0.00045 0.73738 D14 2.93196 -0.00001 0.00000 -0.00048 -0.00048 2.93148 D15 -1.33342 0.00000 0.00000 -0.00041 -0.00041 -1.33382 D16 2.65999 0.00000 0.00000 -0.00027 -0.00027 2.65972 D17 -1.42906 0.00000 0.00000 -0.00030 -0.00030 -1.42936 D18 0.58875 0.00000 0.00000 -0.00022 -0.00022 0.58852 D19 -1.58623 0.00000 0.00000 -0.00034 -0.00034 -1.58657 D20 0.60790 0.00000 0.00000 -0.00037 -0.00037 0.60753 D21 2.62571 0.00000 0.00000 -0.00029 -0.00029 2.62542 D22 3.09610 0.00001 0.00000 0.00033 0.00033 3.09643 D23 0.95854 0.00000 0.00000 0.00022 0.00022 0.95876 D24 -0.79348 0.00000 0.00000 0.00024 0.00024 -0.79323 D25 -0.21670 0.00000 0.00000 -0.00009 -0.00009 -0.21678 D26 -0.98107 0.00000 0.00000 0.00000 0.00000 -0.98107 D27 -3.00127 0.00000 0.00000 -0.00004 -0.00004 -3.00131 D28 1.17010 0.00000 0.00000 -0.00012 -0.00012 1.16998 D29 3.13999 0.00000 0.00000 0.00009 0.00009 3.14008 D30 1.11979 0.00000 0.00000 0.00005 0.00005 1.11984 D31 -0.99203 0.00000 0.00000 -0.00003 -0.00003 -0.99206 D32 1.01417 0.00000 0.00000 -0.00001 -0.00001 1.01416 D33 -1.00603 0.00000 0.00000 -0.00005 -0.00005 -1.00608 D34 -3.11785 -0.00001 0.00000 -0.00012 -0.00012 -3.11797 D35 -0.83042 0.00000 0.00000 0.00021 0.00021 -0.83021 D36 -2.99240 0.00001 0.00000 0.00031 0.00031 -2.99208 D37 1.15397 0.00000 0.00000 0.00021 0.00021 1.15418 D38 1.00876 0.00000 0.00000 0.00000 0.00000 1.00876 D39 3.10109 0.00000 0.00000 0.00003 0.00003 3.10111 D40 -1.08419 0.00000 0.00000 0.00001 0.00001 -1.08418 D41 -3.13385 0.00000 0.00000 -0.00012 -0.00012 -3.13397 D42 -1.04152 0.00000 0.00000 -0.00009 -0.00009 -1.04161 D43 1.05639 0.00000 0.00000 -0.00011 -0.00011 1.05628 D44 -1.07941 0.00000 0.00000 -0.00007 -0.00007 -1.07948 D45 1.01292 0.00000 0.00000 -0.00005 -0.00005 1.01288 D46 3.11083 0.00000 0.00000 -0.00007 -0.00007 3.11077 D47 -1.68492 0.00001 0.00000 0.00227 0.00227 -1.68265 D48 0.62138 0.00000 0.00000 -0.00011 -0.00011 0.62127 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003662 0.001800 NO RMS Displacement 0.000523 0.001200 YES Predicted change in Energy=-2.091350D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385112 0.058171 1.971984 2 1 0 -0.556899 0.494305 2.312269 3 1 0 0.368005 -1.010830 2.175213 4 1 0 1.197698 0.514127 2.534199 5 6 0 0.578867 0.271468 0.500422 6 1 0 1.594119 -0.470367 0.078818 7 6 0 -0.309907 -0.553498 -0.469849 8 6 0 -1.772344 -0.695189 -0.100639 9 1 0 -1.857400 -1.126585 0.897790 10 1 0 -2.219860 -1.410954 -0.792099 11 6 0 -2.513386 0.635062 -0.176837 12 1 0 -2.438911 1.068294 -1.174676 13 1 0 -3.568906 0.498963 0.052927 14 1 0 -2.107915 1.362615 0.526620 15 8 0 0.715008 1.619655 0.278026 16 8 0 0.962221 1.891082 -1.095557 17 1 0 1.923392 1.963124 -1.108457 18 1 0 -0.194597 -0.124789 -1.466815 19 8 0 0.313007 -1.822763 -0.410359 20 8 0 1.670712 -1.551570 -0.566791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092425 0.000000 3 H 1.088282 1.771909 0.000000 4 H 1.088245 1.768688 1.772782 0.000000 5 C 1.499510 2.149980 2.119829 2.139646 0.000000 6 H 2.307623 3.247426 2.488037 2.674934 1.326199 7 C 2.611463 2.983132 2.768586 3.526613 1.553034 8 C 3.085114 2.952004 3.140099 4.150417 2.612258 9 H 2.754342 2.513829 2.568586 3.834500 2.836873 10 H 4.072390 4.004067 3.957535 5.142946 3.511984 11 C 3.653974 3.169117 4.067372 4.597443 3.186363 12 H 4.347059 4.003775 4.839761 5.223770 3.542297 13 H 4.417163 3.765213 4.720470 5.373774 4.178041 14 H 3.163200 2.519555 3.805428 3.959467 2.900015 15 O 2.327350 2.649964 3.261776 2.558417 1.373173 16 O 3.619727 3.983968 4.412723 3.889291 2.305919 17 H 3.935005 4.473326 4.695330 3.986874 2.694056 18 H 3.492116 3.846560 3.790245 4.284251 2.150648 19 O 3.036226 3.679436 2.710617 3.861885 2.299132 20 O 3.269466 4.175745 3.083509 3.755926 2.377926 6 7 8 9 10 6 H 0.000000 7 C 1.983245 0.000000 8 C 3.378730 1.514963 0.000000 9 H 3.607536 2.143268 1.090962 0.000000 10 H 4.023635 2.118253 1.091196 1.751562 0.000000 11 C 4.261329 2.520684 1.524637 2.165304 2.156591 12 H 4.494891 2.767606 2.169732 3.074209 2.518138 13 H 5.253293 3.464396 2.162687 2.507080 2.486317 14 H 4.155166 2.810208 2.177297 2.529158 3.073148 15 O 2.276118 2.516419 3.418890 3.813558 4.352381 16 O 2.711990 2.825914 3.893136 4.585849 4.595778 17 H 2.727622 3.424738 4.662701 5.278799 5.352665 18 H 2.389123 1.091343 2.163580 3.059390 2.492219 19 O 1.926011 1.415131 2.390824 2.628039 2.594365 20 O 1.261617 2.220000 3.578452 3.843590 3.899627 11 12 13 14 15 11 C 0.000000 12 H 1.090375 0.000000 13 H 1.088777 1.762962 0.000000 14 H 1.090226 1.758007 1.762037 0.000000 15 O 3.405709 3.515899 4.433795 2.845482 0.000000 16 O 3.808081 3.500134 4.877307 3.512332 1.421801 17 H 4.724051 4.453627 5.801544 4.391529 1.870962 18 H 2.760109 2.558464 3.752951 3.137984 2.629627 19 O 3.752857 4.063919 4.546899 4.109189 3.533515 20 O 4.737098 4.911437 5.660594 4.895513 3.418151 16 17 18 19 20 16 O 0.000000 17 H 0.963953 0.000000 18 H 2.353678 2.995610 0.000000 19 O 3.831921 4.172963 2.063220 0.000000 20 O 3.554350 3.565154 2.514980 1.393334 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.330880 0.077514 1.981325 2 1 0 -0.633417 0.488608 2.288776 3 1 0 0.340154 -0.989052 2.197444 4 1 0 1.112549 0.564663 2.560943 5 6 0 0.560999 0.279357 0.513390 6 1 0 1.610084 -0.435988 0.130629 7 6 0 -0.273723 -0.583719 -0.471625 8 6 0 -1.741369 -0.765711 -0.142983 9 1 0 -1.842476 -1.187763 0.857940 10 1 0 -2.146666 -1.502885 -0.837977 11 6 0 -2.519728 0.540279 -0.257292 12 1 0 -2.429266 0.963849 -1.257953 13 1 0 -3.576913 0.374679 -0.056363 14 1 0 -2.157146 1.288090 0.448332 15 8 0 0.662777 1.628375 0.278025 16 8 0 0.941688 1.891100 -1.091173 17 1 0 1.900209 1.992336 -1.077258 18 1 0 -0.142350 -0.163410 -1.470179 19 8 0 0.385258 -1.832563 -0.378192 20 8 0 1.738137 -1.521844 -0.498814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5714031 1.5142512 1.1281954 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 516.4431468139 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 = 516.4302785076 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts035.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000090 0.000157 -0.000065 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 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) = -497.814116114 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7595, 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 0.000002152 -0.000002256 0.000000786 2 1 0.000001036 0.000000217 0.000000380 3 1 -0.000000292 -0.000000737 -0.000000165 4 1 0.000000201 -0.000001253 0.000000134 5 6 0.000000520 0.000002239 0.000000276 6 1 -0.000000139 -0.000001288 0.000000719 7 6 0.000002242 -0.000002238 -0.000000357 8 6 -0.000000725 0.000001399 0.000000433 9 1 -0.000001230 -0.000001570 -0.000001520 10 1 -0.000000742 0.000001967 -0.000001351 11 6 -0.000000810 0.000000947 0.000000640 12 1 0.000000320 0.000001022 0.000000064 13 1 0.000000146 0.000001011 -0.000000131 14 1 -0.000001124 0.000000691 -0.000001431 15 8 0.000000368 -0.000002595 -0.000000418 16 8 0.000001506 0.000000570 -0.000000180 17 1 0.000000538 -0.000000183 0.000000787 18 1 0.000000298 -0.000001093 -0.000000705 19 8 -0.000000352 0.000000498 0.000002020 20 8 -0.000003915 0.000002654 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003915 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005979 RMS 0.000001505 Search for a saddle point. Step number 8 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 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09025 0.00191 0.00207 0.00234 0.00379 Eigenvalues --- 0.00534 0.01032 0.01267 0.02701 0.02843 Eigenvalues --- 0.03377 0.03619 0.03822 0.04266 0.04410 Eigenvalues --- 0.04491 0.04541 0.04905 0.05848 0.06927 Eigenvalues --- 0.06982 0.10192 0.10640 0.11223 0.12021 Eigenvalues --- 0.12096 0.12595 0.13826 0.13902 0.14469 Eigenvalues --- 0.15984 0.16804 0.17557 0.18926 0.20094 Eigenvalues --- 0.23655 0.25209 0.27270 0.27428 0.28610 Eigenvalues --- 0.29023 0.30407 0.31734 0.32344 0.32528 Eigenvalues --- 0.32785 0.32889 0.33190 0.33440 0.33610 Eigenvalues --- 0.33748 0.33990 0.44101 0.48439 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 -0.72565 0.61205 0.14421 -0.10658 0.08076 R6 A35 D5 A13 D2 1 -0.07235 0.06927 -0.06805 0.06534 -0.06472 RFO step: Lambda0=9.436063042D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R2 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 R3 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R4 2.83366 0.00000 0.00000 0.00000 0.00000 2.83367 R5 2.50615 0.00000 0.00000 -0.00001 -0.00001 2.50615 R6 2.93481 0.00000 0.00000 0.00001 0.00001 2.93482 R7 2.59492 0.00000 0.00000 -0.00001 -0.00001 2.59491 R8 2.38411 0.00000 0.00000 0.00000 0.00000 2.38411 R9 2.86286 0.00000 0.00000 0.00001 0.00001 2.86287 R10 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 R11 2.67421 0.00000 0.00000 -0.00001 -0.00001 2.67420 R12 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 R13 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R14 2.88115 0.00000 0.00000 0.00000 0.00000 2.88115 R15 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R16 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R17 2.06023 0.00000 0.00000 -0.00001 -0.00001 2.06022 R18 2.68681 0.00000 0.00000 0.00000 0.00000 2.68682 R19 1.82161 0.00000 0.00000 0.00000 0.00000 1.82160 R20 2.63302 0.00000 0.00000 -0.00001 -0.00001 2.63301 A1 1.89699 0.00000 0.00000 0.00001 0.00001 1.89699 A2 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A3 1.93941 0.00000 0.00000 0.00001 0.00001 1.93942 A4 1.90373 0.00000 0.00000 0.00000 0.00000 1.90373 A5 1.90183 0.00000 0.00000 -0.00001 -0.00001 1.90182 A6 1.92935 0.00000 0.00000 -0.00001 -0.00001 1.92934 A7 1.90851 0.00000 0.00000 -0.00006 -0.00006 1.90844 A8 2.05286 0.00000 0.00000 0.00001 0.00001 2.05287 A9 1.88747 0.00000 0.00000 0.00001 0.00001 1.88748 A10 1.51312 0.00000 0.00000 -0.00001 -0.00001 1.51311 A11 2.00623 0.00000 0.00000 0.00003 0.00003 2.00627 A12 2.06813 0.00000 0.00000 0.00001 0.00001 2.06814 A13 2.33026 0.00000 0.00000 -0.00002 -0.00002 2.33025 A14 2.03741 0.00001 0.00000 0.00004 0.00004 2.03745 A15 1.87716 0.00000 0.00000 0.00000 0.00000 1.87717 A16 1.77039 0.00000 0.00000 -0.00002 -0.00002 1.77037 A17 1.94053 0.00000 0.00000 -0.00001 -0.00001 1.94052 A18 1.90793 0.00000 0.00000 0.00000 0.00000 1.90793 A19 1.92221 0.00000 0.00000 -0.00002 -0.00002 1.92220 A20 1.91270 0.00000 0.00000 0.00001 0.00001 1.91271 A21 1.87844 0.00000 0.00000 -0.00002 -0.00002 1.87842 A22 1.95563 0.00000 0.00000 0.00003 0.00003 1.95567 A23 1.86353 0.00000 0.00000 0.00000 0.00000 1.86353 A24 1.93142 0.00000 0.00000 0.00002 0.00002 1.93144 A25 1.91911 0.00000 0.00000 -0.00003 -0.00003 1.91907 A26 1.93821 0.00000 0.00000 -0.00001 -0.00001 1.93821 A27 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93005 A28 1.94899 0.00000 0.00000 0.00002 0.00002 1.94901 A29 1.88494 0.00000 0.00000 0.00000 0.00000 1.88494 A30 1.87541 0.00000 0.00000 0.00000 0.00000 1.87541 A31 1.88369 0.00000 0.00000 0.00000 0.00000 1.88368 A32 1.94028 0.00000 0.00000 0.00000 0.00000 1.94028 A33 1.77273 0.00000 0.00000 -0.00001 -0.00001 1.77272 A34 1.82310 0.00000 0.00000 -0.00002 -0.00002 1.82308 A35 1.62101 0.00000 0.00000 0.00000 0.00000 1.62101 D1 -2.94445 0.00000 0.00000 -0.00009 -0.00009 -2.94454 D2 -1.25862 0.00000 0.00000 -0.00014 -0.00014 -1.25875 D3 1.14241 0.00000 0.00000 -0.00010 -0.00010 1.14231 D4 -0.85469 0.00000 0.00000 -0.00008 -0.00008 -0.85477 D5 0.83115 0.00000 0.00000 -0.00013 -0.00013 0.83102 D6 -3.05102 0.00000 0.00000 -0.00009 -0.00009 -3.05110 D7 1.23722 0.00000 0.00000 -0.00009 -0.00009 1.23713 D8 2.92306 0.00000 0.00000 -0.00013 -0.00013 2.92292 D9 -0.95911 0.00000 0.00000 -0.00010 -0.00010 -0.95920 D10 1.80682 0.00000 0.00000 -0.00008 -0.00008 1.80674 D11 -0.25542 0.00000 0.00000 -0.00008 -0.00008 -0.25550 D12 -2.35005 0.00000 0.00000 -0.00009 -0.00009 -2.35014 D13 0.73738 0.00000 0.00000 0.00016 0.00016 0.73753 D14 2.93148 0.00000 0.00000 0.00018 0.00018 2.93165 D15 -1.33382 0.00000 0.00000 0.00015 0.00015 -1.33367 D16 2.65972 0.00000 0.00000 0.00008 0.00008 2.65980 D17 -1.42936 0.00000 0.00000 0.00010 0.00010 -1.42926 D18 0.58852 0.00000 0.00000 0.00007 0.00007 0.58860 D19 -1.58657 0.00000 0.00000 0.00011 0.00011 -1.58646 D20 0.60753 0.00000 0.00000 0.00013 0.00013 0.60767 D21 2.62542 0.00000 0.00000 0.00011 0.00011 2.62553 D22 3.09643 0.00000 0.00000 -0.00006 -0.00006 3.09637 D23 0.95876 0.00000 0.00000 -0.00001 -0.00001 0.95874 D24 -0.79323 0.00000 0.00000 -0.00003 -0.00003 -0.79326 D25 -0.21678 0.00000 0.00000 0.00004 0.00004 -0.21674 D26 -0.98107 0.00000 0.00000 -0.00010 -0.00010 -0.98117 D27 -3.00131 0.00000 0.00000 -0.00009 -0.00009 -3.00140 D28 1.16998 0.00000 0.00000 -0.00005 -0.00005 1.16993 D29 3.14008 0.00000 0.00000 -0.00013 -0.00013 3.13995 D30 1.11984 0.00000 0.00000 -0.00012 -0.00012 1.11972 D31 -0.99206 0.00000 0.00000 -0.00008 -0.00008 -0.99214 D32 1.01416 0.00000 0.00000 -0.00011 -0.00011 1.01406 D33 -1.00608 0.00000 0.00000 -0.00009 -0.00009 -1.00617 D34 -3.11797 0.00000 0.00000 -0.00006 -0.00006 -3.11803 D35 -0.83021 0.00000 0.00000 -0.00007 -0.00007 -0.83027 D36 -2.99208 0.00000 0.00000 -0.00010 -0.00010 -2.99219 D37 1.15418 0.00000 0.00000 -0.00008 -0.00008 1.15410 D38 1.00876 0.00000 0.00000 -0.00002 -0.00002 1.00874 D39 3.10111 0.00000 0.00000 -0.00003 -0.00003 3.10108 D40 -1.08418 0.00000 0.00000 -0.00003 -0.00003 -1.08421 D41 -3.13397 0.00000 0.00000 0.00003 0.00003 -3.13394 D42 -1.04161 0.00000 0.00000 0.00001 0.00001 -1.04160 D43 1.05628 0.00000 0.00000 0.00002 0.00002 1.05630 D44 -1.07948 0.00000 0.00000 0.00001 0.00001 -1.07947 D45 1.01288 0.00000 0.00000 0.00000 0.00000 1.01287 D46 3.11077 0.00000 0.00000 0.00000 0.00000 3.11077 D47 -1.68265 0.00000 0.00000 -0.00015 -0.00015 -1.68280 D48 0.62127 0.00000 0.00000 0.00003 0.00003 0.62130 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000376 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-1.674133D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4995 -DE/DX = 0.0 ! ! R5 R(5,6) 1.3262 -DE/DX = 0.0 ! ! R6 R(5,7) 1.553 -DE/DX = 0.0 ! ! R7 R(5,15) 1.3732 -DE/DX = 0.0 ! ! R8 R(6,20) 1.2616 -DE/DX = 0.0 ! ! R9 R(7,8) 1.515 -DE/DX = 0.0 ! ! R10 R(7,18) 1.0913 -DE/DX = 0.0 ! ! R11 R(7,19) 1.4151 -DE/DX = 0.0 ! ! R12 R(8,9) 1.091 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0912 -DE/DX = 0.0 ! ! R14 R(8,11) 1.5246 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0904 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0888 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0902 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4218 -DE/DX = 0.0 ! ! R19 R(16,17) 0.964 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3933 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6893 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4021 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.12 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.076 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.9667 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.5434 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.3494 -DE/DX = 0.0 ! ! A8 A(1,5,7) 117.6202 -DE/DX = 0.0 ! ! A9 A(1,5,15) 108.144 -DE/DX = 0.0 ! ! A10 A(6,5,7) 86.6953 -DE/DX = 0.0 ! ! A11 A(6,5,15) 114.9487 -DE/DX = 0.0 ! ! A12 A(7,5,15) 118.4952 -DE/DX = 0.0 ! ! A13 A(5,6,20) 133.5143 -DE/DX = 0.0 ! ! A14 A(5,7,8) 116.7349 -DE/DX = 0.0 ! ! A15 A(5,7,18) 107.5535 -DE/DX = 0.0 ! ! A16 A(5,7,19) 101.4358 -DE/DX = 0.0 ! ! A17 A(8,7,18) 111.1844 -DE/DX = 0.0 ! ! A18 A(8,7,19) 109.3166 -DE/DX = 0.0 ! ! A19 A(18,7,19) 110.1347 -DE/DX = 0.0 ! ! A20 A(7,8,9) 109.5898 -DE/DX = 0.0 ! ! A21 A(7,8,10) 107.6267 -DE/DX = 0.0 ! ! A22 A(7,8,11) 112.0496 -DE/DX = 0.0 ! ! A23 A(9,8,10) 106.7725 -DE/DX = 0.0 ! ! A24 A(9,8,11) 110.6621 -DE/DX = 0.0 ! ! A25 A(10,8,11) 109.9567 -DE/DX = 0.0 ! ! A26 A(8,11,12) 111.0514 -DE/DX = 0.0 ! ! A27 A(8,11,13) 110.5844 -DE/DX = 0.0 ! ! A28 A(8,11,14) 111.6689 -DE/DX = 0.0 ! ! A29 A(12,11,13) 107.9991 -DE/DX = 0.0 ! ! A30 A(12,11,14) 107.4532 -DE/DX = 0.0 ! ! A31 A(13,11,14) 107.9272 -DE/DX = 0.0 ! ! A32 A(5,15,16) 111.1698 -DE/DX = 0.0 ! ! A33 A(15,16,17) 101.5701 -DE/DX = 0.0 ! ! A34 A(7,19,20) 104.4557 -DE/DX = 0.0 ! ! A35 A(6,20,19) 92.877 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -168.7047 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -72.1134 -DE/DX = 0.0 ! ! D3 D(2,1,5,15) 65.4551 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -48.9701 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 47.6212 -DE/DX = 0.0 ! ! D6 D(3,1,5,15) -174.8103 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 70.8874 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 167.4788 -DE/DX = 0.0 ! ! D9 D(4,1,5,15) -54.9528 -DE/DX = 0.0 ! ! D10 D(1,5,6,20) 103.5233 -DE/DX = 0.0 ! ! D11 D(7,5,6,20) -14.6347 -DE/DX = 0.0 ! ! D12 D(15,5,6,20) -134.6478 -DE/DX = 0.0 ! ! D13 D(1,5,7,8) 42.2486 -DE/DX = 0.0 ! ! D14 D(1,5,7,18) 167.9614 -DE/DX = 0.0 ! ! D15 D(1,5,7,19) -76.4223 -DE/DX = 0.0 ! ! D16 D(6,5,7,8) 152.3909 -DE/DX = 0.0 ! ! D17 D(6,5,7,18) -81.8963 -DE/DX = 0.0 ! ! D18 D(6,5,7,19) 33.72 -DE/DX = 0.0 ! ! D19 D(15,5,7,8) -90.9037 -DE/DX = 0.0 ! ! D20 D(15,5,7,18) 34.8091 -DE/DX = 0.0 ! ! D21 D(15,5,7,19) 150.4254 -DE/DX = 0.0 ! ! D22 D(1,5,15,16) 177.4123 -DE/DX = 0.0 ! ! D23 D(6,5,15,16) 54.9326 -DE/DX = 0.0 ! ! D24 D(7,5,15,16) -45.4488 -DE/DX = 0.0 ! ! D25 D(5,6,20,19) -12.4207 -DE/DX = 0.0 ! ! D26 D(5,7,8,9) -56.2111 -DE/DX = 0.0 ! ! D27 D(5,7,8,10) -171.9625 -DE/DX = 0.0 ! ! D28 D(5,7,8,11) 67.0349 -DE/DX = 0.0 ! ! D29 D(18,7,8,9) 179.9134 -DE/DX = 0.0 ! ! D30 D(18,7,8,10) 64.162 -DE/DX = 0.0 ! ! D31 D(18,7,8,11) -56.8406 -DE/DX = 0.0 ! ! D32 D(19,7,8,9) 58.1072 -DE/DX = 0.0 ! ! D33 D(19,7,8,10) -57.6441 -DE/DX = 0.0 ! ! D34 D(19,7,8,11) -178.6467 -DE/DX = 0.0 ! ! D35 D(5,7,19,20) -47.5673 -DE/DX = 0.0 ! ! D36 D(8,7,19,20) -171.4338 -DE/DX = 0.0 ! ! D37 D(18,7,19,20) 66.1297 -DE/DX = 0.0 ! ! D38 D(7,8,11,12) 57.7975 -DE/DX = 0.0 ! ! D39 D(7,8,11,13) 177.6806 -DE/DX = 0.0 ! ! D40 D(7,8,11,14) -62.1192 -DE/DX = 0.0 ! ! D41 D(9,8,11,12) -179.563 -DE/DX = 0.0 ! ! D42 D(9,8,11,13) -59.6798 -DE/DX = 0.0 ! ! D43 D(9,8,11,14) 60.5204 -DE/DX = 0.0 ! ! D44 D(10,8,11,12) -61.8496 -DE/DX = 0.0 ! ! D45 D(10,8,11,13) 58.0336 -DE/DX = 0.0 ! ! D46 D(10,8,11,14) 178.2337 -DE/DX = 0.0 ! ! D47 D(5,15,16,17) -96.4085 -DE/DX = 0.0 ! ! D48 D(7,19,20,6) 35.5962 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385112 0.058171 1.971984 2 1 0 -0.556899 0.494305 2.312269 3 1 0 0.368005 -1.010830 2.175213 4 1 0 1.197698 0.514127 2.534199 5 6 0 0.578867 0.271468 0.500422 6 1 0 1.594119 -0.470367 0.078818 7 6 0 -0.309907 -0.553498 -0.469849 8 6 0 -1.772344 -0.695189 -0.100639 9 1 0 -1.857400 -1.126585 0.897790 10 1 0 -2.219860 -1.410954 -0.792099 11 6 0 -2.513386 0.635062 -0.176837 12 1 0 -2.438911 1.068294 -1.174676 13 1 0 -3.568906 0.498963 0.052927 14 1 0 -2.107915 1.362615 0.526620 15 8 0 0.715008 1.619655 0.278026 16 8 0 0.962221 1.891082 -1.095557 17 1 0 1.923392 1.963124 -1.108457 18 1 0 -0.194597 -0.124789 -1.466815 19 8 0 0.313007 -1.822763 -0.410359 20 8 0 1.670712 -1.551570 -0.566791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092425 0.000000 3 H 1.088282 1.771909 0.000000 4 H 1.088245 1.768688 1.772782 0.000000 5 C 1.499510 2.149980 2.119829 2.139646 0.000000 6 H 2.307623 3.247426 2.488037 2.674934 1.326199 7 C 2.611463 2.983132 2.768586 3.526613 1.553034 8 C 3.085114 2.952004 3.140099 4.150417 2.612258 9 H 2.754342 2.513829 2.568586 3.834500 2.836873 10 H 4.072390 4.004067 3.957535 5.142946 3.511984 11 C 3.653974 3.169117 4.067372 4.597443 3.186363 12 H 4.347059 4.003775 4.839761 5.223770 3.542297 13 H 4.417163 3.765213 4.720470 5.373774 4.178041 14 H 3.163200 2.519555 3.805428 3.959467 2.900015 15 O 2.327350 2.649964 3.261776 2.558417 1.373173 16 O 3.619727 3.983968 4.412723 3.889291 2.305919 17 H 3.935005 4.473326 4.695330 3.986874 2.694056 18 H 3.492116 3.846560 3.790245 4.284251 2.150648 19 O 3.036226 3.679436 2.710617 3.861885 2.299132 20 O 3.269466 4.175745 3.083509 3.755926 2.377926 6 7 8 9 10 6 H 0.000000 7 C 1.983245 0.000000 8 C 3.378730 1.514963 0.000000 9 H 3.607536 2.143268 1.090962 0.000000 10 H 4.023635 2.118253 1.091196 1.751562 0.000000 11 C 4.261329 2.520684 1.524637 2.165304 2.156591 12 H 4.494891 2.767606 2.169732 3.074209 2.518138 13 H 5.253293 3.464396 2.162687 2.507080 2.486317 14 H 4.155166 2.810208 2.177297 2.529158 3.073148 15 O 2.276118 2.516419 3.418890 3.813558 4.352381 16 O 2.711990 2.825914 3.893136 4.585849 4.595778 17 H 2.727622 3.424738 4.662701 5.278799 5.352665 18 H 2.389123 1.091343 2.163580 3.059390 2.492219 19 O 1.926011 1.415131 2.390824 2.628039 2.594365 20 O 1.261617 2.220000 3.578452 3.843590 3.899627 11 12 13 14 15 11 C 0.000000 12 H 1.090375 0.000000 13 H 1.088777 1.762962 0.000000 14 H 1.090226 1.758007 1.762037 0.000000 15 O 3.405709 3.515899 4.433795 2.845482 0.000000 16 O 3.808081 3.500134 4.877307 3.512332 1.421801 17 H 4.724051 4.453627 5.801544 4.391529 1.870962 18 H 2.760109 2.558464 3.752951 3.137984 2.629627 19 O 3.752857 4.063919 4.546899 4.109189 3.533515 20 O 4.737098 4.911437 5.660594 4.895513 3.418151 16 17 18 19 20 16 O 0.000000 17 H 0.963953 0.000000 18 H 2.353678 2.995610 0.000000 19 O 3.831921 4.172963 2.063220 0.000000 20 O 3.554350 3.565154 2.514980 1.393334 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.330880 0.077514 1.981325 2 1 0 -0.633417 0.488608 2.288776 3 1 0 0.340154 -0.989052 2.197444 4 1 0 1.112549 0.564663 2.560943 5 6 0 0.560999 0.279357 0.513390 6 1 0 1.610084 -0.435988 0.130629 7 6 0 -0.273723 -0.583719 -0.471625 8 6 0 -1.741369 -0.765711 -0.142983 9 1 0 -1.842476 -1.187763 0.857940 10 1 0 -2.146666 -1.502885 -0.837977 11 6 0 -2.519728 0.540279 -0.257292 12 1 0 -2.429266 0.963849 -1.257953 13 1 0 -3.576913 0.374679 -0.056363 14 1 0 -2.157146 1.288090 0.448332 15 8 0 0.662777 1.628375 0.278025 16 8 0 0.941688 1.891100 -1.091173 17 1 0 1.900209 1.992336 -1.077258 18 1 0 -0.142350 -0.163410 -1.470179 19 8 0 0.385258 -1.832563 -0.378192 20 8 0 1.738137 -1.521844 -0.498814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5714031 1.5142512 1.1281954 ********************************************************************** 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 -- -19.35941 -19.33693 -19.31812 -19.30257 -10.37535 Alpha occ. eigenvalues -- -10.35358 -10.29967 -10.29686 -10.28465 -1.27848 Alpha occ. eigenvalues -- -1.24642 -1.06145 -0.98556 -0.89687 -0.86575 Alpha occ. eigenvalues -- -0.79580 -0.73497 -0.69511 -0.65012 -0.63467 Alpha occ. eigenvalues -- -0.60003 -0.57946 -0.55820 -0.55238 -0.52306 Alpha occ. eigenvalues -- -0.51811 -0.49963 -0.48693 -0.47829 -0.46452 Alpha occ. eigenvalues -- -0.45367 -0.44583 -0.42398 -0.41747 -0.40592 Alpha occ. eigenvalues -- -0.33857 -0.30692 Alpha virt. eigenvalues -- 0.02754 0.03164 0.03536 0.04460 0.05180 Alpha virt. eigenvalues -- 0.05437 0.06095 0.06447 0.06683 0.07666 Alpha virt. eigenvalues -- 0.08109 0.08399 0.09634 0.10638 0.11376 Alpha virt. eigenvalues -- 0.11582 0.11787 0.12152 0.12490 0.13075 Alpha virt. eigenvalues -- 0.13740 0.13872 0.14011 0.14729 0.15294 Alpha virt. eigenvalues -- 0.15597 0.16043 0.16708 0.17093 0.17562 Alpha virt. eigenvalues -- 0.18474 0.18649 0.18880 0.19764 0.20247 Alpha virt. eigenvalues -- 0.20550 0.21745 0.22514 0.22975 0.23059 Alpha virt. eigenvalues -- 0.24137 0.24243 0.25110 0.25179 0.25740 Alpha virt. eigenvalues -- 0.26608 0.27035 0.27082 0.27790 0.28285 Alpha virt. eigenvalues -- 0.28550 0.28880 0.29438 0.29636 0.29932 Alpha virt. eigenvalues -- 0.30613 0.31542 0.32004 0.32901 0.33300 Alpha virt. eigenvalues -- 0.33808 0.34232 0.34668 0.35016 0.35413 Alpha virt. eigenvalues -- 0.36171 0.36827 0.37562 0.37787 0.38239 Alpha virt. eigenvalues -- 0.38565 0.39090 0.39442 0.40012 0.40320 Alpha virt. eigenvalues -- 0.40934 0.41121 0.41516 0.41791 0.42180 Alpha virt. eigenvalues -- 0.42894 0.43244 0.44214 0.44727 0.45409 Alpha virt. eigenvalues -- 0.45772 0.46186 0.46655 0.47425 0.47690 Alpha virt. eigenvalues -- 0.47882 0.49123 0.49783 0.50183 0.50868 Alpha virt. eigenvalues -- 0.51118 0.51420 0.52394 0.52598 0.53303 Alpha virt. eigenvalues -- 0.53995 0.54687 0.54734 0.55237 0.55530 Alpha virt. eigenvalues -- 0.56363 0.57390 0.57827 0.58437 0.58839 Alpha virt. eigenvalues -- 0.59174 0.60200 0.60716 0.61242 0.62521 Alpha virt. eigenvalues -- 0.63181 0.63286 0.64236 0.64894 0.65562 Alpha virt. eigenvalues -- 0.65833 0.66299 0.67852 0.68429 0.69111 Alpha virt. eigenvalues -- 0.70143 0.70566 0.71951 0.72718 0.73602 Alpha virt. eigenvalues -- 0.73851 0.74715 0.75109 0.76122 0.76747 Alpha virt. eigenvalues -- 0.76994 0.77490 0.78500 0.79401 0.80337 Alpha virt. eigenvalues -- 0.80906 0.81631 0.81997 0.83042 0.83355 Alpha virt. eigenvalues -- 0.84366 0.85483 0.86173 0.86523 0.86582 Alpha virt. eigenvalues -- 0.87349 0.87528 0.87747 0.88763 0.89452 Alpha virt. eigenvalues -- 0.90276 0.90666 0.92058 0.92442 0.93032 Alpha virt. eigenvalues -- 0.93317 0.93569 0.95157 0.95375 0.96267 Alpha virt. eigenvalues -- 0.97098 0.97629 0.98590 0.98825 0.99412 Alpha virt. eigenvalues -- 0.99981 1.00190 1.01306 1.02173 1.02741 Alpha virt. eigenvalues -- 1.03004 1.03412 1.04143 1.04732 1.05350 Alpha virt. eigenvalues -- 1.06152 1.06906 1.07993 1.08606 1.08980 Alpha virt. eigenvalues -- 1.09958 1.10095 1.10772 1.12292 1.12864 Alpha virt. eigenvalues -- 1.13146 1.14190 1.14858 1.15547 1.16110 Alpha virt. eigenvalues -- 1.17270 1.17566 1.18429 1.19118 1.19701 Alpha virt. eigenvalues -- 1.20108 1.21311 1.22058 1.22811 1.22911 Alpha virt. eigenvalues -- 1.23526 1.24078 1.24736 1.25107 1.26216 Alpha virt. eigenvalues -- 1.27009 1.27894 1.28719 1.30074 1.30676 Alpha virt. eigenvalues -- 1.32823 1.33514 1.34141 1.34728 1.35603 Alpha virt. eigenvalues -- 1.36106 1.36425 1.37773 1.39118 1.39790 Alpha virt. eigenvalues -- 1.40409 1.41335 1.42807 1.43254 1.43457 Alpha virt. eigenvalues -- 1.44078 1.45348 1.46473 1.46812 1.47632 Alpha virt. eigenvalues -- 1.48128 1.48521 1.49522 1.50667 1.50691 Alpha virt. eigenvalues -- 1.52227 1.52629 1.53541 1.54337 1.55225 Alpha virt. eigenvalues -- 1.55763 1.56406 1.57525 1.58011 1.58412 Alpha virt. eigenvalues -- 1.59927 1.60257 1.60812 1.61135 1.61472 Alpha virt. eigenvalues -- 1.62351 1.62788 1.63461 1.64109 1.65422 Alpha virt. eigenvalues -- 1.65576 1.66848 1.67969 1.69146 1.69712 Alpha virt. eigenvalues -- 1.70091 1.70618 1.71444 1.72845 1.73920 Alpha virt. eigenvalues -- 1.75510 1.76364 1.76753 1.77513 1.78058 Alpha virt. eigenvalues -- 1.78678 1.79438 1.81184 1.81572 1.82060 Alpha virt. eigenvalues -- 1.83138 1.83898 1.85545 1.86336 1.87173 Alpha virt. eigenvalues -- 1.88266 1.89061 1.89818 1.90362 1.91423 Alpha virt. eigenvalues -- 1.91977 1.92691 1.93360 1.95434 1.96383 Alpha virt. eigenvalues -- 1.96861 1.98516 1.99549 1.99813 2.01332 Alpha virt. eigenvalues -- 2.02006 2.04260 2.04867 2.05531 2.06066 Alpha virt. eigenvalues -- 2.08008 2.08984 2.10760 2.11833 2.13058 Alpha virt. eigenvalues -- 2.13343 2.14108 2.15262 2.16457 2.17066 Alpha virt. eigenvalues -- 2.18603 2.19593 2.20914 2.21963 2.22971 Alpha virt. eigenvalues -- 2.23963 2.24282 2.25834 2.27511 2.28052 Alpha virt. eigenvalues -- 2.28935 2.29804 2.30833 2.31128 2.32478 Alpha virt. eigenvalues -- 2.33121 2.33677 2.37109 2.38304 2.38617 Alpha virt. eigenvalues -- 2.39064 2.40635 2.42192 2.45175 2.45511 Alpha virt. eigenvalues -- 2.46167 2.46814 2.49732 2.50582 2.52356 Alpha virt. eigenvalues -- 2.53708 2.55049 2.57730 2.58072 2.59332 Alpha virt. eigenvalues -- 2.61947 2.64269 2.65698 2.66266 2.67995 Alpha virt. eigenvalues -- 2.71058 2.72229 2.72958 2.74563 2.75120 Alpha virt. eigenvalues -- 2.76436 2.79619 2.80891 2.82205 2.84978 Alpha virt. eigenvalues -- 2.86428 2.88636 2.89586 2.91438 2.93405 Alpha virt. eigenvalues -- 2.96264 2.97504 3.00536 3.01473 3.04398 Alpha virt. eigenvalues -- 3.05587 3.09008 3.10401 3.12219 3.13261 Alpha virt. eigenvalues -- 3.15154 3.17233 3.20342 3.21216 3.22903 Alpha virt. eigenvalues -- 3.23864 3.26165 3.26646 3.28078 3.29221 Alpha virt. eigenvalues -- 3.30758 3.32201 3.33840 3.34881 3.36685 Alpha virt. eigenvalues -- 3.38054 3.39592 3.40483 3.43131 3.44080 Alpha virt. eigenvalues -- 3.44492 3.45268 3.47670 3.49009 3.49026 Alpha virt. eigenvalues -- 3.50277 3.51892 3.52871 3.54580 3.55925 Alpha virt. eigenvalues -- 3.57716 3.59199 3.60510 3.61799 3.62414 Alpha virt. eigenvalues -- 3.63144 3.64551 3.66312 3.68125 3.69601 Alpha virt. eigenvalues -- 3.70311 3.71089 3.71556 3.72539 3.75133 Alpha virt. eigenvalues -- 3.75638 3.77183 3.77886 3.79687 3.80946 Alpha virt. eigenvalues -- 3.82021 3.82782 3.84473 3.84940 3.86661 Alpha virt. eigenvalues -- 3.87661 3.90352 3.91293 3.92490 3.95026 Alpha virt. eigenvalues -- 3.96279 3.97645 3.98583 3.99529 4.02091 Alpha virt. eigenvalues -- 4.02604 4.03634 4.04578 4.05319 4.06575 Alpha virt. eigenvalues -- 4.06980 4.09176 4.10181 4.11714 4.12780 Alpha virt. eigenvalues -- 4.14405 4.14861 4.17397 4.19699 4.20669 Alpha virt. eigenvalues -- 4.21334 4.23444 4.24527 4.26821 4.27405 Alpha virt. eigenvalues -- 4.28127 4.29577 4.31567 4.33904 4.34970 Alpha virt. eigenvalues -- 4.36392 4.38024 4.39018 4.41419 4.42346 Alpha virt. eigenvalues -- 4.43744 4.45429 4.47758 4.48949 4.49822 Alpha virt. eigenvalues -- 4.51087 4.53406 4.53722 4.56162 4.58457 Alpha virt. eigenvalues -- 4.60386 4.61584 4.62455 4.63624 4.64591 Alpha virt. eigenvalues -- 4.65738 4.66136 4.66552 4.68566 4.71912 Alpha virt. eigenvalues -- 4.72742 4.73567 4.75272 4.77556 4.79533 Alpha virt. eigenvalues -- 4.81810 4.83560 4.84466 4.87900 4.88647 Alpha virt. eigenvalues -- 4.90254 4.92524 4.94408 4.95935 4.97290 Alpha virt. eigenvalues -- 4.98711 5.00589 5.01386 5.02133 5.03551 Alpha virt. eigenvalues -- 5.05642 5.06177 5.07474 5.08096 5.11374 Alpha virt. eigenvalues -- 5.12335 5.15230 5.15729 5.18918 5.19505 Alpha virt. eigenvalues -- 5.20939 5.22472 5.23743 5.26107 5.26748 Alpha virt. eigenvalues -- 5.29344 5.32253 5.33276 5.34449 5.37392 Alpha virt. eigenvalues -- 5.40482 5.42240 5.44830 5.46050 5.49010 Alpha virt. eigenvalues -- 5.49141 5.51337 5.53719 5.54628 5.60331 Alpha virt. eigenvalues -- 5.64774 5.66245 5.67656 5.70310 5.72717 Alpha virt. eigenvalues -- 5.78379 5.81219 5.83339 5.87586 5.90119 Alpha virt. eigenvalues -- 5.92032 5.94963 5.95685 5.99769 6.03138 Alpha virt. eigenvalues -- 6.04052 6.05959 6.08835 6.13017 6.14063 Alpha virt. eigenvalues -- 6.21601 6.23825 6.27599 6.30157 6.30795 Alpha virt. eigenvalues -- 6.36956 6.44080 6.47437 6.47936 6.52315 Alpha virt. eigenvalues -- 6.53351 6.54805 6.57291 6.59806 6.62149 Alpha virt. eigenvalues -- 6.63389 6.65483 6.68509 6.70608 6.72562 Alpha virt. eigenvalues -- 6.73742 6.74534 6.76692 6.80079 6.81944 Alpha virt. eigenvalues -- 6.90006 6.92064 6.92904 6.95888 6.98729 Alpha virt. eigenvalues -- 6.99265 7.01610 7.03315 7.04256 7.07866 Alpha virt. eigenvalues -- 7.08826 7.09415 7.13506 7.16881 7.21949 Alpha virt. eigenvalues -- 7.25618 7.31046 7.33077 7.36281 7.46219 Alpha virt. eigenvalues -- 7.48515 7.56351 7.64890 7.67646 7.72107 Alpha virt. eigenvalues -- 7.78305 7.94386 8.01505 8.23422 8.37944 Alpha virt. eigenvalues -- 8.41864 14.16474 14.98466 15.44531 15.64544 Alpha virt. eigenvalues -- 17.23750 17.41827 18.16703 18.76467 19.21884 Beta occ. eigenvalues -- -19.35625 -19.33692 -19.31652 -19.29143 -10.36905 Beta occ. eigenvalues -- -10.35333 -10.29989 -10.29670 -10.28465 -1.27355 Beta occ. eigenvalues -- -1.23410 -1.05649 -0.96762 -0.88930 -0.86035 Beta occ. eigenvalues -- -0.79041 -0.72984 -0.69071 -0.63614 -0.62600 Beta occ. eigenvalues -- -0.59067 -0.57224 -0.55302 -0.54810 -0.51453 Beta occ. eigenvalues -- -0.50384 -0.49718 -0.48353 -0.46687 -0.45950 Beta occ. eigenvalues -- -0.44494 -0.44127 -0.41871 -0.39993 -0.39015 Beta occ. eigenvalues -- -0.32098 Beta virt. eigenvalues -- -0.05001 0.02846 0.03259 0.03597 0.04520 Beta virt. eigenvalues -- 0.05233 0.05529 0.06126 0.06556 0.06771 Beta virt. eigenvalues -- 0.07734 0.08239 0.08567 0.09740 0.10707 Beta virt. eigenvalues -- 0.11464 0.11697 0.11840 0.12219 0.12578 Beta virt. eigenvalues -- 0.13124 0.13843 0.14069 0.14266 0.14832 Beta virt. eigenvalues -- 0.15346 0.15716 0.16220 0.16757 0.17148 Beta virt. eigenvalues -- 0.17639 0.18526 0.18781 0.19003 0.19966 Beta virt. eigenvalues -- 0.20484 0.20720 0.21932 0.22644 0.23084 Beta virt. eigenvalues -- 0.23201 0.24330 0.24503 0.25318 0.25392 Beta virt. eigenvalues -- 0.26072 0.26758 0.27172 0.27390 0.27913 Beta virt. eigenvalues -- 0.28379 0.28747 0.29249 0.29546 0.29874 Beta virt. eigenvalues -- 0.30056 0.30784 0.31734 0.32104 0.33004 Beta virt. eigenvalues -- 0.33367 0.33911 0.34334 0.34798 0.35152 Beta virt. eigenvalues -- 0.35600 0.36414 0.36881 0.37811 0.37940 Beta virt. eigenvalues -- 0.38332 0.38619 0.39200 0.39597 0.40212 Beta virt. eigenvalues -- 0.40444 0.41079 0.41352 0.41596 0.42032 Beta virt. eigenvalues -- 0.42312 0.43006 0.43389 0.44321 0.44936 Beta virt. eigenvalues -- 0.45644 0.45951 0.46264 0.46752 0.47531 Beta virt. eigenvalues -- 0.47814 0.47933 0.49251 0.49850 0.50264 Beta virt. eigenvalues -- 0.51048 0.51251 0.51483 0.52481 0.52697 Beta virt. eigenvalues -- 0.53364 0.54160 0.54760 0.54889 0.55393 Beta virt. eigenvalues -- 0.55635 0.56447 0.57504 0.57931 0.58550 Beta virt. eigenvalues -- 0.58940 0.59306 0.60297 0.60758 0.61393 Beta virt. eigenvalues -- 0.62583 0.63355 0.63391 0.64327 0.64977 Beta virt. eigenvalues -- 0.65696 0.65931 0.66375 0.67914 0.68513 Beta virt. eigenvalues -- 0.69178 0.70213 0.70613 0.72039 0.72802 Beta virt. eigenvalues -- 0.73671 0.74017 0.74784 0.75202 0.76274 Beta virt. eigenvalues -- 0.76821 0.77068 0.77688 0.78605 0.79471 Beta virt. eigenvalues -- 0.80443 0.80949 0.81816 0.82037 0.83112 Beta virt. eigenvalues -- 0.83466 0.84405 0.85553 0.86265 0.86617 Beta virt. eigenvalues -- 0.86676 0.87439 0.87639 0.87864 0.88869 Beta virt. eigenvalues -- 0.89525 0.90374 0.90732 0.92183 0.92560 Beta virt. eigenvalues -- 0.93084 0.93392 0.93632 0.95400 0.95543 Beta virt. eigenvalues -- 0.96415 0.97193 0.97687 0.98722 0.98890 Beta virt. eigenvalues -- 0.99736 1.00092 1.00288 1.01360 1.02235 Beta virt. eigenvalues -- 1.02844 1.03068 1.03497 1.04187 1.04812 Beta virt. eigenvalues -- 1.05402 1.06225 1.07088 1.08151 1.08761 Beta virt. eigenvalues -- 1.09014 1.10034 1.10175 1.10900 1.12343 Beta virt. eigenvalues -- 1.12924 1.13227 1.14246 1.14955 1.15604 Beta virt. eigenvalues -- 1.16258 1.17321 1.17705 1.18576 1.19142 Beta virt. eigenvalues -- 1.19828 1.20138 1.21349 1.22103 1.22926 Beta virt. eigenvalues -- 1.22974 1.23572 1.24118 1.24852 1.25273 Beta virt. eigenvalues -- 1.26329 1.27052 1.27944 1.28796 1.30180 Beta virt. eigenvalues -- 1.30769 1.32871 1.33725 1.34223 1.34852 Beta virt. eigenvalues -- 1.35730 1.36214 1.36546 1.37823 1.39221 Beta virt. eigenvalues -- 1.39910 1.40513 1.41438 1.42869 1.43337 Beta virt. eigenvalues -- 1.43547 1.44196 1.45394 1.46592 1.46899 Beta virt. eigenvalues -- 1.47721 1.48228 1.48628 1.49664 1.50757 Beta virt. eigenvalues -- 1.50792 1.52379 1.52690 1.53726 1.54618 Beta virt. eigenvalues -- 1.55299 1.55862 1.56527 1.57621 1.58106 Beta virt. eigenvalues -- 1.58536 1.59992 1.60354 1.60945 1.61359 Beta virt. eigenvalues -- 1.61602 1.62451 1.62874 1.63531 1.64237 Beta virt. eigenvalues -- 1.65589 1.65672 1.66962 1.68185 1.69329 Beta virt. eigenvalues -- 1.69836 1.70309 1.70731 1.71507 1.72927 Beta virt. eigenvalues -- 1.74017 1.75731 1.76511 1.76975 1.77721 Beta virt. eigenvalues -- 1.78164 1.78930 1.79606 1.81344 1.81655 Beta virt. eigenvalues -- 1.82187 1.83265 1.84191 1.85714 1.86531 Beta virt. eigenvalues -- 1.87457 1.88470 1.89184 1.89951 1.90471 Beta virt. eigenvalues -- 1.91570 1.92179 1.92878 1.93492 1.95515 Beta virt. eigenvalues -- 1.96594 1.97059 1.98732 1.99737 1.99934 Beta virt. eigenvalues -- 2.01477 2.02116 2.04397 2.05073 2.05692 Beta virt. eigenvalues -- 2.06327 2.08174 2.09121 2.10879 2.11972 Beta virt. eigenvalues -- 2.13168 2.13560 2.14318 2.15415 2.16619 Beta virt. eigenvalues -- 2.17261 2.18675 2.19697 2.21116 2.22162 Beta virt. eigenvalues -- 2.23099 2.24299 2.24427 2.25948 2.27648 Beta virt. eigenvalues -- 2.28249 2.29409 2.30078 2.31132 2.31383 Beta virt. eigenvalues -- 2.32709 2.33275 2.33908 2.37431 2.38733 Beta virt. eigenvalues -- 2.38860 2.39388 2.40803 2.42483 2.45478 Beta virt. eigenvalues -- 2.45763 2.46478 2.47039 2.50015 2.50788 Beta virt. eigenvalues -- 2.52831 2.53901 2.55263 2.58025 2.58251 Beta virt. eigenvalues -- 2.59605 2.62214 2.64533 2.66007 2.66587 Beta virt. eigenvalues -- 2.68251 2.71422 2.72509 2.73126 2.74825 Beta virt. eigenvalues -- 2.75421 2.76715 2.79808 2.81216 2.82449 Beta virt. eigenvalues -- 2.85182 2.86744 2.88851 2.89857 2.91840 Beta virt. eigenvalues -- 2.93737 2.96576 2.98022 3.00964 3.01974 Beta virt. eigenvalues -- 3.04700 3.05889 3.09304 3.10648 3.12503 Beta virt. eigenvalues -- 3.13444 3.15444 3.17522 3.20571 3.21452 Beta virt. eigenvalues -- 3.23131 3.24178 3.26466 3.26901 3.28348 Beta virt. eigenvalues -- 3.29455 3.31109 3.32467 3.34129 3.35148 Beta virt. eigenvalues -- 3.36908 3.38241 3.40100 3.40940 3.43318 Beta virt. eigenvalues -- 3.44285 3.44986 3.45430 3.47950 3.49225 Beta virt. eigenvalues -- 3.49463 3.50465 3.52284 3.53101 3.54813 Beta virt. eigenvalues -- 3.56153 3.57849 3.59329 3.60765 3.61993 Beta virt. eigenvalues -- 3.62820 3.63429 3.64667 3.66738 3.68281 Beta virt. eigenvalues -- 3.69804 3.70476 3.71279 3.71862 3.72806 Beta virt. eigenvalues -- 3.75295 3.75752 3.77292 3.78098 3.79841 Beta virt. eigenvalues -- 3.81208 3.82275 3.83157 3.84842 3.85458 Beta virt. eigenvalues -- 3.86946 3.88037 3.90593 3.91662 3.92776 Beta virt. eigenvalues -- 3.95304 3.96564 3.97797 3.99072 3.99856 Beta virt. eigenvalues -- 4.02260 4.02759 4.03782 4.04936 4.05497 Beta virt. eigenvalues -- 4.06813 4.07300 4.09406 4.10721 4.12063 Beta virt. eigenvalues -- 4.13170 4.14724 4.15193 4.17512 4.20084 Beta virt. eigenvalues -- 4.20909 4.21608 4.23591 4.24905 4.27036 Beta virt. eigenvalues -- 4.27890 4.28704 4.29738 4.31823 4.34133 Beta virt. eigenvalues -- 4.35343 4.37189 4.38172 4.39477 4.41710 Beta virt. eigenvalues -- 4.42608 4.44116 4.45581 4.47893 4.49121 Beta virt. eigenvalues -- 4.49995 4.51279 4.53723 4.53968 4.56630 Beta virt. eigenvalues -- 4.58625 4.60539 4.61746 4.62736 4.63837 Beta virt. eigenvalues -- 4.64685 4.66041 4.66426 4.66843 4.68696 Beta virt. eigenvalues -- 4.72125 4.72913 4.73766 4.75491 4.77744 Beta virt. eigenvalues -- 4.79619 4.81991 4.83985 4.84636 4.88026 Beta virt. eigenvalues -- 4.88760 4.90482 4.92871 4.94605 4.96077 Beta virt. eigenvalues -- 4.97375 4.98970 5.00811 5.01557 5.02365 Beta virt. eigenvalues -- 5.03696 5.05775 5.06335 5.07590 5.08415 Beta virt. eigenvalues -- 5.11545 5.12500 5.15325 5.15847 5.19158 Beta virt. eigenvalues -- 5.19626 5.21095 5.22669 5.23992 5.26246 Beta virt. eigenvalues -- 5.26904 5.29504 5.32433 5.33427 5.34615 Beta virt. eigenvalues -- 5.37559 5.40586 5.42430 5.44966 5.46152 Beta virt. eigenvalues -- 5.49236 5.49359 5.51590 5.53868 5.54713 Beta virt. eigenvalues -- 5.60390 5.65214 5.66686 5.67856 5.70493 Beta virt. eigenvalues -- 5.72944 5.78635 5.81515 5.83679 5.88462 Beta virt. eigenvalues -- 5.90271 5.92165 5.95116 5.95836 5.99838 Beta virt. eigenvalues -- 6.03231 6.04434 6.06196 6.09050 6.13401 Beta virt. eigenvalues -- 6.14553 6.22299 6.24337 6.28292 6.30384 Beta virt. eigenvalues -- 6.31189 6.37235 6.44886 6.47688 6.48050 Beta virt. eigenvalues -- 6.52401 6.53766 6.55019 6.58433 6.60010 Beta virt. eigenvalues -- 6.62758 6.64000 6.66878 6.69311 6.70847 Beta virt. eigenvalues -- 6.73022 6.74563 6.75342 6.77194 6.80339 Beta virt. eigenvalues -- 6.82972 6.90210 6.92539 6.93140 6.96513 Beta virt. eigenvalues -- 6.99725 7.00062 7.02576 7.04175 7.06017 Beta virt. eigenvalues -- 7.08898 7.09494 7.10319 7.14542 7.17464 Beta virt. eigenvalues -- 7.23771 7.26361 7.31419 7.34543 7.37265 Beta virt. eigenvalues -- 7.47073 7.49490 7.57858 7.66064 7.68625 Beta virt. eigenvalues -- 7.72708 7.78663 7.95350 8.03166 8.23531 Beta virt. eigenvalues -- 8.38185 8.42383 14.17897 14.98782 15.44705 Beta virt. eigenvalues -- 15.64812 17.23959 17.42049 18.17000 18.76706 Beta virt. eigenvalues -- 19.21993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.555065 0.320954 0.426057 0.473538 -0.503839 -0.189518 2 H 0.320954 0.422707 -0.013995 -0.023494 0.025440 -0.007310 3 H 0.426057 -0.013995 0.427611 -0.037770 -0.031133 -0.041622 4 H 0.473538 -0.023494 -0.037770 0.553704 -0.087796 -0.025016 5 C -0.503839 0.025440 -0.031133 -0.087796 6.598910 0.159946 6 H -0.189518 -0.007310 -0.041622 -0.025016 0.159946 0.553545 7 C -0.131961 -0.036663 -0.048853 -0.018084 -0.163080 -0.022131 8 C -0.097494 -0.019390 -0.012101 0.011424 0.071787 0.033805 9 H -0.019105 -0.012216 -0.006109 0.003433 -0.049438 0.001724 10 H -0.005184 0.001521 -0.003678 0.000419 -0.008674 0.005531 11 C 0.032149 0.011496 0.004580 -0.000406 -0.028711 -0.003593 12 H 0.002525 -0.000891 0.000429 0.000805 0.005401 -0.001581 13 H -0.000866 -0.000126 0.000019 -0.000264 0.001940 0.000464 14 H 0.008102 0.004667 0.002823 -0.003004 -0.028213 0.002326 15 O 0.045389 0.014863 0.000664 0.015451 -0.326945 -0.047399 16 O 0.031217 -0.003691 0.006611 -0.004305 -0.145808 -0.000690 17 H -0.009380 -0.000694 -0.000391 0.000153 0.027583 0.003617 18 H 0.032420 0.004713 0.005066 -0.004567 -0.046000 -0.024669 19 O 0.025166 -0.000146 0.012460 0.014427 0.118099 -0.029894 20 O -0.002465 -0.002101 0.022732 0.000655 -0.243083 0.077594 7 8 9 10 11 12 1 C -0.131961 -0.097494 -0.019105 -0.005184 0.032149 0.002525 2 H -0.036663 -0.019390 -0.012216 0.001521 0.011496 -0.000891 3 H -0.048853 -0.012101 -0.006109 -0.003678 0.004580 0.000429 4 H -0.018084 0.011424 0.003433 0.000419 -0.000406 0.000805 5 C -0.163080 0.071787 -0.049438 -0.008674 -0.028711 0.005401 6 H -0.022131 0.033805 0.001724 0.005531 -0.003593 -0.001581 7 C 6.041845 -0.209452 -0.024620 -0.130334 0.055060 -0.003175 8 C -0.209452 5.813906 0.478988 0.480899 -0.076652 0.005912 9 H -0.024620 0.478988 0.573462 -0.043915 -0.019404 0.003892 10 H -0.130334 0.480899 -0.043915 0.618356 -0.115155 -0.014858 11 C 0.055060 -0.076652 -0.019404 -0.115155 5.838815 0.419457 12 H -0.003175 0.005912 0.003892 -0.014858 0.419457 0.371005 13 H 0.005313 -0.054262 -0.019863 -0.010908 0.475163 -0.006124 14 H -0.030767 0.031608 -0.001718 0.013049 0.301166 0.007898 15 O 0.054760 0.001332 0.006773 0.001907 0.003002 -0.001838 16 O -0.018097 -0.009597 -0.004396 0.000869 0.015072 -0.001891 17 H 0.010654 -0.001914 -0.000114 -0.000100 0.000895 0.000459 18 H 0.315429 -0.118883 0.005047 -0.042851 0.011590 0.001406 19 O -0.321505 0.046019 0.019243 0.012085 0.016770 0.002581 20 O 0.016311 -0.003886 -0.001105 -0.001813 -0.009545 -0.000845 13 14 15 16 17 18 1 C -0.000866 0.008102 0.045389 0.031217 -0.009380 0.032420 2 H -0.000126 0.004667 0.014863 -0.003691 -0.000694 0.004713 3 H 0.000019 0.002823 0.000664 0.006611 -0.000391 0.005066 4 H -0.000264 -0.003004 0.015451 -0.004305 0.000153 -0.004567 5 C 0.001940 -0.028213 -0.326945 -0.145808 0.027583 -0.046000 6 H 0.000464 0.002326 -0.047399 -0.000690 0.003617 -0.024669 7 C 0.005313 -0.030767 0.054760 -0.018097 0.010654 0.315429 8 C -0.054262 0.031608 0.001332 -0.009597 -0.001914 -0.118883 9 H -0.019863 -0.001718 0.006773 -0.004396 -0.000114 0.005047 10 H -0.010908 0.013049 0.001907 0.000869 -0.000100 -0.042851 11 C 0.475163 0.301166 0.003002 0.015072 0.000895 0.011590 12 H -0.006124 0.007898 -0.001838 -0.001891 0.000459 0.001406 13 H 0.425153 -0.027061 -0.002180 0.002505 -0.000082 0.000543 14 H -0.027061 0.386998 0.026628 -0.001647 -0.000027 -0.000179 15 O -0.002180 0.026628 8.867769 -0.204752 0.027540 0.001989 16 O 0.002505 -0.001647 -0.204752 8.497964 0.169959 -0.044585 17 H -0.000082 -0.000027 0.027540 0.169959 0.626814 0.000253 18 H 0.000543 -0.000179 0.001989 -0.044585 0.000253 0.637450 19 O -0.000065 0.000873 -0.009593 0.019293 -0.000001 -0.097929 20 O 0.000105 -0.001659 0.031292 -0.011547 -0.004115 0.020842 19 20 1 C 0.025166 -0.002465 2 H -0.000146 -0.002101 3 H 0.012460 0.022732 4 H 0.014427 0.000655 5 C 0.118099 -0.243083 6 H -0.029894 0.077594 7 C -0.321505 0.016311 8 C 0.046019 -0.003886 9 H 0.019243 -0.001105 10 H 0.012085 -0.001813 11 C 0.016770 -0.009545 12 H 0.002581 -0.000845 13 H -0.000065 0.000105 14 H 0.000873 -0.001659 15 O -0.009593 0.031292 16 O 0.019293 -0.011547 17 H -0.000001 -0.004115 18 H -0.097929 0.020842 19 O 8.925330 -0.219725 20 O -0.219725 8.874903 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.005232 -0.000642 -0.003361 0.011123 -0.092108 0.006184 2 H -0.000642 0.023020 -0.001167 -0.006207 0.007544 -0.000689 3 H -0.003361 -0.001167 -0.000806 0.004281 -0.006009 0.001030 4 H 0.011123 -0.006207 0.004281 0.012933 -0.027444 -0.000026 5 C -0.092108 0.007544 -0.006009 -0.027444 0.893060 0.064836 6 H 0.006184 -0.000689 0.001030 -0.000026 0.064836 -0.083279 7 C 0.024480 -0.001798 0.002693 0.001931 -0.044460 0.001500 8 C 0.001564 -0.002461 0.000204 0.001378 -0.021292 -0.005316 9 H 0.000820 -0.002622 0.001048 0.000977 -0.008428 -0.001098 10 H 0.000545 0.000115 0.000177 -0.000004 0.003468 -0.000674 11 C -0.002136 0.000674 -0.000698 -0.000419 0.008414 0.000374 12 H 0.000112 0.000124 -0.000005 -0.000009 0.000112 0.000068 13 H -0.000627 -0.000316 -0.000161 0.000020 -0.000012 0.000102 14 H 0.000648 0.002136 -0.000033 -0.000596 0.005879 -0.000163 15 O 0.017587 -0.001125 0.001202 0.005778 -0.116019 -0.010799 16 O 0.001540 -0.000121 -0.000328 0.000481 -0.019535 0.000681 17 H -0.000768 -0.000045 0.000042 -0.000056 0.008392 0.000110 18 H 0.000459 -0.000697 0.000210 0.000633 -0.032715 -0.006713 19 O -0.007504 0.001700 -0.002307 -0.001681 0.013364 0.007203 20 O 0.016477 -0.001779 0.003926 0.004060 -0.133918 -0.065619 7 8 9 10 11 12 1 C 0.024480 0.001564 0.000820 0.000545 -0.002136 0.000112 2 H -0.001798 -0.002461 -0.002622 0.000115 0.000674 0.000124 3 H 0.002693 0.000204 0.001048 0.000177 -0.000698 -0.000005 4 H 0.001931 0.001378 0.000977 -0.000004 -0.000419 -0.000009 5 C -0.044460 -0.021292 -0.008428 0.003468 0.008414 0.000112 6 H 0.001500 -0.005316 -0.001098 -0.000674 0.000374 0.000068 7 C 0.021705 -0.011016 0.004783 0.008531 0.005409 0.000206 8 C -0.011016 0.032333 0.000621 -0.006591 -0.002652 -0.001094 9 H 0.004783 0.000621 -0.001422 -0.001746 -0.000342 -0.000204 10 H 0.008531 -0.006591 -0.001746 -0.001169 0.001549 0.000429 11 C 0.005409 -0.002652 -0.000342 0.001549 0.003181 0.000412 12 H 0.000206 -0.001094 -0.000204 0.000429 0.000412 -0.001088 13 H -0.002960 0.005476 0.000790 -0.000295 -0.001851 -0.000689 14 H 0.002371 -0.006742 -0.002406 0.001205 -0.000811 0.000808 15 O 0.010519 0.000028 0.001091 -0.000229 -0.001956 0.000024 16 O 0.002455 0.003527 0.000425 -0.000142 -0.001074 0.000071 17 H -0.000554 -0.000544 -0.000104 0.000002 0.000154 -0.000014 18 H -0.005424 0.008864 0.002837 -0.002324 -0.003180 -0.000127 19 O -0.005489 0.007875 -0.001396 -0.001271 -0.001116 0.000008 20 O 0.017180 0.005432 0.003215 -0.000388 -0.001139 -0.000008 13 14 15 16 17 18 1 C -0.000627 0.000648 0.017587 0.001540 -0.000768 0.000459 2 H -0.000316 0.002136 -0.001125 -0.000121 -0.000045 -0.000697 3 H -0.000161 -0.000033 0.001202 -0.000328 0.000042 0.000210 4 H 0.000020 -0.000596 0.005778 0.000481 -0.000056 0.000633 5 C -0.000012 0.005879 -0.116019 -0.019535 0.008392 -0.032715 6 H 0.000102 -0.000163 -0.010799 0.000681 0.000110 -0.006713 7 C -0.002960 0.002371 0.010519 0.002455 -0.000554 -0.005424 8 C 0.005476 -0.006742 0.000028 0.003527 -0.000544 0.008864 9 H 0.000790 -0.002406 0.001091 0.000425 -0.000104 0.002837 10 H -0.000295 0.001205 -0.000229 -0.000142 0.000002 -0.002324 11 C -0.001851 -0.000811 -0.001956 -0.001074 0.000154 -0.003180 12 H -0.000689 0.000808 0.000024 0.000071 -0.000014 -0.000127 13 H 0.003906 -0.003612 -0.000461 0.000221 -0.000003 0.000418 14 H -0.003612 0.005211 0.000330 -0.001491 0.000169 -0.002330 15 O -0.000461 0.000330 0.177091 -0.003485 -0.002471 0.003771 16 O 0.000221 -0.001491 -0.003485 0.005212 -0.000469 0.002798 17 H -0.000003 0.000169 -0.002471 -0.000469 0.002332 -0.000769 18 H 0.000418 -0.002330 0.003771 0.002798 -0.000769 0.018243 19 O 0.000028 -0.000039 -0.002562 0.000116 0.000009 -0.002242 20 O 0.000054 -0.001017 0.017276 0.001820 -0.001117 0.014524 19 20 1 C -0.007504 0.016477 2 H 0.001700 -0.001779 3 H -0.002307 0.003926 4 H -0.001681 0.004060 5 C 0.013364 -0.133918 6 H 0.007203 -0.065619 7 C -0.005489 0.017180 8 C 0.007875 0.005432 9 H -0.001396 0.003215 10 H -0.001271 -0.000388 11 C -0.001116 -0.001139 12 H 0.000008 -0.000008 13 H 0.000028 0.000054 14 H -0.000039 -0.001017 15 O -0.002562 0.017276 16 O 0.000116 0.001820 17 H 0.000009 -0.001117 18 H -0.002242 0.014524 19 O 0.077505 -0.041913 20 O -0.041913 0.589935 Mulliken charges and spin densities: 1 2 1 C -0.992772 -0.030840 2 H 0.314356 0.015643 3 H 0.286601 -0.000061 4 H 0.130698 0.007154 5 C 0.653614 0.503127 6 H 0.554870 -0.092287 7 C 0.659352 0.032062 8 C -0.372050 0.009595 9 H 0.109442 -0.003163 10 H 0.242835 0.001188 11 C -0.931749 0.002792 12 H 0.209433 -0.000864 13 H 0.210597 0.000029 14 H 0.308139 -0.000482 15 O -0.506652 0.095589 16 O -0.292484 -0.007299 17 H 0.148890 0.004296 18 H 0.342915 -0.003766 19 O -0.533489 0.040288 20 O -0.542546 0.426998 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.261117 -0.008104 5 C 0.653614 0.503127 7 C 1.002267 0.028296 8 C -0.019772 0.007620 11 C -0.203580 0.001476 15 O -0.506652 0.095589 16 O -0.143594 -0.003003 19 O -0.533489 0.040288 20 O 0.012324 0.334710 Electronic spatial extent (au): = 1241.5034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8702 Y= 2.0444 Z= 1.0792 Tot= 2.4701 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7487 YY= -62.4091 ZZ= -52.3875 XY= 7.4661 XZ= 0.1647 YZ= -1.9079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4331 YY= -7.2273 ZZ= 2.7942 XY= 7.4661 XZ= 0.1647 YZ= -1.9079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.0443 YYY= 9.9054 ZZZ= -2.6082 XYY= 3.5990 XXY= 16.4695 XXZ= -5.2184 XZZ= 5.8562 YZZ= 1.6339 YYZ= -1.4270 XYZ= -6.6404 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -643.8275 YYYY= -562.8027 ZZZZ= -335.1572 XXXY= 45.4202 XXXZ= -16.0528 YYYX= 28.3833 YYYZ= -9.0334 ZZZX= -4.1539 ZZZY= -3.0558 XXYY= -191.3141 XXZZ= -163.1567 YYZZ= -144.0928 XXYZ= -13.8359 YYXZ= -8.9979 ZZXY= 8.5188 N-N= 5.164302785076D+02 E-N=-2.199641837134D+03 KE= 4.949798905906D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00591 -6.64456 -2.37094 -2.21639 2 H(1) 0.01242 55.50917 19.80705 18.51587 3 H(1) 0.00131 5.87426 2.09608 1.95944 4 H(1) 0.00353 15.76396 5.62497 5.25829 5 C(13) 0.04569 51.36303 18.32761 17.13286 6 H(1) -0.01627 -72.74642 -25.95773 -24.26559 7 C(13) -0.01575 -17.70447 -6.31740 -5.90558 8 C(13) 0.00504 5.67049 2.02337 1.89147 9 H(1) -0.00024 -1.06519 -0.38009 -0.35531 10 H(1) 0.00235 10.49740 3.74573 3.50156 11 C(13) -0.00022 -0.24300 -0.08671 -0.08106 12 H(1) 0.00001 0.05304 0.01893 0.01769 13 H(1) -0.00008 -0.36083 -0.12875 -0.12036 14 H(1) -0.00003 -0.13141 -0.04689 -0.04383 15 O(17) 0.01941 -11.76632 -4.19852 -3.92482 16 O(17) 0.02360 -14.30767 -5.10533 -4.77253 17 H(1) 0.00164 7.33321 2.61667 2.44609 18 H(1) -0.00011 -0.51330 -0.18316 -0.17122 19 O(17) 0.04302 -26.07888 -9.30559 -8.69898 20 O(17) 0.03763 -22.81119 -8.13960 -7.60899 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001902 -0.009400 0.011302 2 Atom -0.000153 -0.004434 0.004587 3 Atom -0.005488 -0.001852 0.007340 4 Atom -0.006456 -0.004520 0.010975 5 Atom 0.543009 -0.247756 -0.295253 6 Atom -0.024030 0.072648 -0.048618 7 Atom -0.021623 0.041236 -0.019613 8 Atom 0.018843 -0.007053 -0.011790 9 Atom 0.004573 -0.002230 -0.002343 10 Atom 0.003618 -0.001829 -0.001788 11 Atom 0.004549 -0.001504 -0.003045 12 Atom 0.002426 -0.001339 -0.001087 13 Atom 0.002743 -0.001262 -0.001480 14 Atom 0.005378 -0.001845 -0.003533 15 Atom 0.489759 -0.255738 -0.234021 16 Atom 0.015694 0.003096 -0.018789 17 Atom -0.003281 0.002373 0.000908 18 Atom -0.002981 -0.004073 0.007054 19 Atom -0.190021 -0.120127 0.310148 20 Atom -0.957892 0.562805 0.395087 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003392 -0.011284 0.003608 2 Atom -0.001719 -0.006112 0.001036 3 Atom 0.001297 -0.004079 -0.006669 4 Atom -0.000040 0.002579 0.003605 5 Atom -0.224688 -0.081336 0.021215 6 Atom -0.087143 -0.048918 0.091240 7 Atom 0.021747 0.012377 0.044874 8 Atom 0.009611 -0.001731 -0.000730 9 Atom 0.003698 -0.002806 -0.000569 10 Atom 0.001734 0.001462 0.001867 11 Atom -0.001378 0.001411 -0.000209 12 Atom -0.001521 0.002482 -0.000617 13 Atom -0.000580 0.000291 0.000119 14 Atom -0.003293 -0.000245 0.000205 15 Atom -0.216077 0.195179 -0.057749 16 Atom 0.008328 -0.020374 0.003226 17 Atom 0.003159 -0.004906 -0.005136 18 Atom -0.002075 0.006744 -0.000471 19 Atom 0.008515 0.100619 0.131517 20 Atom -0.030764 -0.023217 1.443389 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0108 -1.444 -0.515 -0.482 0.4460 0.8912 0.0823 1 C(13) Bbb -0.0078 -1.052 -0.375 -0.351 0.7447 -0.4205 0.5183 Bcc 0.0186 2.496 0.891 0.833 -0.4965 0.1698 0.8513 Baa -0.0054 -2.856 -1.019 -0.953 0.5770 0.7692 0.2746 2 H(1) Bbb -0.0037 -1.957 -0.698 -0.653 -0.5881 0.6246 -0.5139 Bcc 0.0090 4.813 1.717 1.606 -0.5668 0.1350 0.8127 Baa -0.0069 -3.662 -1.307 -1.221 0.8759 0.2884 0.3869 3 H(1) Bbb -0.0050 -2.671 -0.953 -0.891 -0.4207 0.8490 0.3196 Bcc 0.0119 6.333 2.260 2.112 -0.2363 -0.4428 0.8649 Baa -0.0070 -3.736 -1.333 -1.246 0.9354 0.2960 -0.1935 4 H(1) Bbb -0.0051 -2.727 -0.973 -0.910 -0.3272 0.9319 -0.1564 Bcc 0.0121 6.462 2.306 2.156 0.1341 0.2096 0.9686 Baa -0.3072 -41.218 -14.707 -13.749 0.2608 0.9631 0.0657 5 C(13) Bbb -0.3030 -40.665 -14.510 -13.564 0.0723 -0.0873 0.9936 Bcc 0.6102 81.883 29.218 27.313 0.9627 -0.2544 -0.0924 Baa -0.0977 -52.111 -18.594 -17.382 0.0687 -0.4436 0.8936 6 H(1) Bbb -0.0747 -39.870 -14.227 -13.299 0.8886 0.4343 0.1472 Bcc 0.1724 91.981 32.821 30.681 -0.4534 0.7840 0.4240 Baa -0.0434 -5.829 -2.080 -1.944 -0.0466 -0.4584 0.8875 7 C(13) Bbb -0.0283 -3.796 -1.355 -1.266 0.9648 -0.2509 -0.0789 Bcc 0.0717 9.625 3.435 3.211 0.2588 0.8526 0.4539 Baa -0.0119 -1.598 -0.570 -0.533 0.0243 0.1014 0.9945 8 C(13) Bbb -0.0102 -1.371 -0.489 -0.457 -0.3175 0.9441 -0.0885 Bcc 0.0221 2.969 1.059 0.990 0.9479 0.3136 -0.0551 Baa -0.0042 -2.235 -0.798 -0.746 -0.4671 0.7417 -0.4813 9 H(1) Bbb -0.0028 -1.518 -0.542 -0.506 0.0346 0.5592 0.8283 Bcc 0.0070 3.753 1.339 1.252 0.8835 0.3703 -0.2869 Baa -0.0037 -1.965 -0.701 -0.656 -0.0344 0.7250 -0.6879 10 H(1) Bbb -0.0010 -0.552 -0.197 -0.184 -0.4353 0.6087 0.6633 Bcc 0.0047 2.517 0.898 0.840 0.8996 0.3223 0.2947 Baa -0.0033 -0.443 -0.158 -0.148 -0.1810 -0.0242 0.9832 11 C(13) Bbb -0.0018 -0.241 -0.086 -0.080 0.1989 0.9781 0.0607 Bcc 0.0051 0.684 0.244 0.228 0.9632 -0.2066 0.1722 Baa -0.0024 -1.284 -0.458 -0.428 -0.5011 -0.2318 0.8338 12 H(1) Bbb -0.0018 -0.953 -0.340 -0.318 0.1356 0.9305 0.3402 Bcc 0.0042 2.237 0.798 0.746 0.8547 -0.2836 0.4348 Baa -0.0016 -0.852 -0.304 -0.284 -0.1261 -0.5188 0.8455 13 H(1) Bbb -0.0012 -0.665 -0.237 -0.222 0.0840 0.8437 0.5302 Bcc 0.0028 1.516 0.541 0.506 0.9885 -0.1379 0.0628 Baa -0.0036 -1.902 -0.679 -0.635 -0.0541 -0.2195 0.9741 14 H(1) Bbb -0.0031 -1.652 -0.590 -0.551 0.3585 0.9062 0.2242 Bcc 0.0067 3.555 1.268 1.186 0.9319 -0.3614 -0.0297 Baa -0.3146 22.767 8.124 7.594 0.2213 0.9630 0.1541 15 O(17) Bbb -0.2830 20.479 7.307 6.831 -0.2679 -0.0919 0.9591 Bcc 0.5976 -43.245 -15.431 -14.425 0.9377 -0.2535 0.2377 Baa -0.0295 2.137 0.763 0.713 0.4326 -0.1974 0.8797 16 O(17) Bbb 0.0027 -0.197 -0.070 -0.066 -0.1544 0.9451 0.2880 Bcc 0.0268 -1.940 -0.692 -0.647 0.8883 0.2604 -0.3784 Baa -0.0065 -3.483 -1.243 -1.162 0.8228 0.0354 0.5673 17 H(1) Bbb -0.0028 -1.508 -0.538 -0.503 -0.3933 0.7560 0.5233 Bcc 0.0094 4.991 1.781 1.665 0.4104 0.6536 -0.6359 Baa -0.0072 -3.867 -1.380 -1.290 0.8036 0.4713 -0.3634 18 H(1) Bbb -0.0033 -1.772 -0.632 -0.591 -0.3836 0.8771 0.2892 Bcc 0.0106 5.639 2.012 1.881 0.4550 -0.0930 0.8856 Baa -0.2139 15.481 5.524 5.164 0.9350 0.2573 -0.2441 19 O(17) Bbb -0.1510 10.923 3.898 3.644 -0.3078 0.9306 -0.1982 Bcc 0.3649 -26.404 -9.422 -8.808 0.1761 0.2605 0.9493 Baa -0.9686 70.089 25.009 23.379 -0.3821 -0.6379 0.6687 20 O(17) Bbb -0.9567 69.223 24.700 23.090 0.9240 -0.2533 0.2863 Bcc 1.9253 -139.312 -49.710 -46.469 -0.0133 0.7273 0.6862 --------------------------------------------------------------------------------- 1\1\GINC-NODE221\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,0.3851120769,0.0581707791,1.9719836637\H,-0.5568994964,0 .494304877,2.3122694888\H,0.3680047034,-1.010829859,2.175212986\H,1.19 76976963,0.5141272326,2.5341987394\C,0.5788671591,0.271467649,0.500421 967\H,1.5941186696,-0.4703668586,0.0788180885\C,-0.3099074595,-0.55349 77819,-0.4698489146\C,-1.772343525,-0.6951891086,-0.1006388504\H,-1.85 74001851,-1.1265845356,0.8977901746\H,-2.2198604595,-1.4109541739,-0.7 920988755\C,-2.5133861263,0.6350620584,-0.1768373161\H,-2.4389108419,1 .0682935683,-1.1746756776\H,-3.5689057277,0.4989625143,0.0529269922\H, -2.107915153,1.3626153808,0.5266198452\O,0.7150083434,1.6196553319,0.2 780262757\O,0.9622214187,1.8910818491,-1.0955572423\H,1.9233917378,1.9 631238314,-1.108457304\H,-0.194596818,-0.1247894301,-1.466815115\O,0.3 130071013,-1.8227631808,-0.4103593345\O,1.6707118858,-1.5515701435,-0. 5667905912\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8141161\S2=0.75 949\S2-1=0.\S2A=0.750044\RMSD=8.939e-09\RMSF=1.252e-06\Dipole=-0.30521 26,0.8088811,0.4438219\Quadrupole=3.6304063,-5.6636527,2.0332464,5.231 4171,0.1002156,-1.6707601\PG=C01 [X(C5H11O4)]\\@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 5 days 19 hours 16 minutes 55.4 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 07:59:36 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-14-ts035.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.3851120769,0.0581707791,1.9719836637 H,0,-0.5568994964,0.494304877,2.3122694888 H,0,0.3680047034,-1.010829859,2.175212986 H,0,1.1976976963,0.5141272326,2.5341987394 C,0,0.5788671591,0.271467649,0.500421967 H,0,1.5941186696,-0.4703668586,0.0788180885 C,0,-0.3099074595,-0.5534977819,-0.4698489146 C,0,-1.772343525,-0.6951891086,-0.1006388504 H,0,-1.8574001851,-1.1265845356,0.8977901746 H,0,-2.2198604595,-1.4109541739,-0.7920988755 C,0,-2.5133861263,0.6350620584,-0.1768373161 H,0,-2.4389108419,1.0682935683,-1.1746756776 H,0,-3.5689057277,0.4989625143,0.0529269922 H,0,-2.107915153,1.3626153808,0.5266198452 O,0,0.7150083434,1.6196553319,0.2780262757 O,0,0.9622214187,1.8910818491,-1.0955572423 H,0,1.9233917378,1.9631238314,-1.108457304 H,0,-0.194596818,-0.1247894301,-1.466815115 O,0,0.3130071013,-1.8227631808,-0.4103593345 O,0,1.6707118858,-1.5515701435,-0.5667905912 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0883 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0882 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4995 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.3262 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.553 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.3732 calculate D2E/DX2 analytically ! ! R8 R(6,20) 1.2616 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.515 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.0913 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.4151 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.091 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0912 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.5246 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0904 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0888 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4218 calculate D2E/DX2 analytically ! ! R19 R(16,17) 0.964 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3933 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6893 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4021 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.12 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.076 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 108.9667 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.5434 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.3494 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 117.6202 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 108.144 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 86.6953 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 114.9487 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 118.4952 calculate D2E/DX2 analytically ! ! A13 A(5,6,20) 133.5143 calculate D2E/DX2 analytically ! ! A14 A(5,7,8) 116.7349 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 107.5535 calculate D2E/DX2 analytically ! ! A16 A(5,7,19) 101.4358 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 111.1844 calculate D2E/DX2 analytically ! ! A18 A(8,7,19) 109.3166 calculate D2E/DX2 analytically ! ! A19 A(18,7,19) 110.1347 calculate D2E/DX2 analytically ! ! A20 A(7,8,9) 109.5898 calculate D2E/DX2 analytically ! ! A21 A(7,8,10) 107.6267 calculate D2E/DX2 analytically ! ! A22 A(7,8,11) 112.0496 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 106.7725 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 110.6621 calculate D2E/DX2 analytically ! ! A25 A(10,8,11) 109.9567 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 111.0514 calculate D2E/DX2 analytically ! ! A27 A(8,11,13) 110.5844 calculate D2E/DX2 analytically ! ! A28 A(8,11,14) 111.6689 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 107.9991 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 107.4532 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 107.9272 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 111.1698 calculate D2E/DX2 analytically ! ! A33 A(15,16,17) 101.5701 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 104.4557 calculate D2E/DX2 analytically ! ! A35 A(6,20,19) 92.877 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -168.7047 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -72.1134 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,15) 65.4551 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -48.9701 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 47.6212 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,15) -174.8103 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 70.8874 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 167.4788 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,15) -54.9528 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,20) 103.5233 calculate D2E/DX2 analytically ! ! D11 D(7,5,6,20) -14.6347 calculate D2E/DX2 analytically ! ! D12 D(15,5,6,20) -134.6478 calculate D2E/DX2 analytically ! ! D13 D(1,5,7,8) 42.2486 calculate D2E/DX2 analytically ! ! D14 D(1,5,7,18) 167.9614 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,19) -76.4223 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,8) 152.3909 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,18) -81.8963 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,19) 33.72 calculate D2E/DX2 analytically ! ! D19 D(15,5,7,8) -90.9037 calculate D2E/DX2 analytically ! ! D20 D(15,5,7,18) 34.8091 calculate D2E/DX2 analytically ! ! D21 D(15,5,7,19) 150.4254 calculate D2E/DX2 analytically ! ! D22 D(1,5,15,16) 177.4123 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,16) 54.9326 calculate D2E/DX2 analytically ! ! D24 D(7,5,15,16) -45.4488 calculate D2E/DX2 analytically ! ! D25 D(5,6,20,19) -12.4207 calculate D2E/DX2 analytically ! ! D26 D(5,7,8,9) -56.2111 calculate D2E/DX2 analytically ! ! D27 D(5,7,8,10) -171.9625 calculate D2E/DX2 analytically ! ! D28 D(5,7,8,11) 67.0349 calculate D2E/DX2 analytically ! ! D29 D(18,7,8,9) 179.9134 calculate D2E/DX2 analytically ! ! D30 D(18,7,8,10) 64.162 calculate D2E/DX2 analytically ! ! D31 D(18,7,8,11) -56.8406 calculate D2E/DX2 analytically ! ! D32 D(19,7,8,9) 58.1072 calculate D2E/DX2 analytically ! ! D33 D(19,7,8,10) -57.6441 calculate D2E/DX2 analytically ! ! D34 D(19,7,8,11) -178.6467 calculate D2E/DX2 analytically ! ! D35 D(5,7,19,20) -47.5673 calculate D2E/DX2 analytically ! ! D36 D(8,7,19,20) -171.4338 calculate D2E/DX2 analytically ! ! D37 D(18,7,19,20) 66.1297 calculate D2E/DX2 analytically ! ! D38 D(7,8,11,12) 57.7975 calculate D2E/DX2 analytically ! ! D39 D(7,8,11,13) 177.6806 calculate D2E/DX2 analytically ! ! D40 D(7,8,11,14) -62.1192 calculate D2E/DX2 analytically ! ! D41 D(9,8,11,12) -179.563 calculate D2E/DX2 analytically ! ! D42 D(9,8,11,13) -59.6798 calculate D2E/DX2 analytically ! ! D43 D(9,8,11,14) 60.5204 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,12) -61.8496 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,13) 58.0336 calculate D2E/DX2 analytically ! ! D46 D(10,8,11,14) 178.2337 calculate D2E/DX2 analytically ! ! D47 D(5,15,16,17) -96.4085 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,6) 35.5962 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385112 0.058171 1.971984 2 1 0 -0.556899 0.494305 2.312269 3 1 0 0.368005 -1.010830 2.175213 4 1 0 1.197698 0.514127 2.534199 5 6 0 0.578867 0.271468 0.500422 6 1 0 1.594119 -0.470367 0.078818 7 6 0 -0.309907 -0.553498 -0.469849 8 6 0 -1.772344 -0.695189 -0.100639 9 1 0 -1.857400 -1.126585 0.897790 10 1 0 -2.219860 -1.410954 -0.792099 11 6 0 -2.513386 0.635062 -0.176837 12 1 0 -2.438911 1.068294 -1.174676 13 1 0 -3.568906 0.498963 0.052927 14 1 0 -2.107915 1.362615 0.526620 15 8 0 0.715008 1.619655 0.278026 16 8 0 0.962221 1.891082 -1.095557 17 1 0 1.923392 1.963124 -1.108457 18 1 0 -0.194597 -0.124789 -1.466815 19 8 0 0.313007 -1.822763 -0.410359 20 8 0 1.670712 -1.551570 -0.566791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092425 0.000000 3 H 1.088282 1.771909 0.000000 4 H 1.088245 1.768688 1.772782 0.000000 5 C 1.499510 2.149980 2.119829 2.139646 0.000000 6 H 2.307623 3.247426 2.488037 2.674934 1.326199 7 C 2.611463 2.983132 2.768586 3.526613 1.553034 8 C 3.085114 2.952004 3.140099 4.150417 2.612258 9 H 2.754342 2.513829 2.568586 3.834500 2.836873 10 H 4.072390 4.004067 3.957535 5.142946 3.511984 11 C 3.653974 3.169117 4.067372 4.597443 3.186363 12 H 4.347059 4.003775 4.839761 5.223770 3.542297 13 H 4.417163 3.765213 4.720470 5.373774 4.178041 14 H 3.163200 2.519555 3.805428 3.959467 2.900015 15 O 2.327350 2.649964 3.261776 2.558417 1.373173 16 O 3.619727 3.983968 4.412723 3.889291 2.305919 17 H 3.935005 4.473326 4.695330 3.986874 2.694056 18 H 3.492116 3.846560 3.790245 4.284251 2.150648 19 O 3.036226 3.679436 2.710617 3.861885 2.299132 20 O 3.269466 4.175745 3.083509 3.755926 2.377926 6 7 8 9 10 6 H 0.000000 7 C 1.983245 0.000000 8 C 3.378730 1.514963 0.000000 9 H 3.607536 2.143268 1.090962 0.000000 10 H 4.023635 2.118253 1.091196 1.751562 0.000000 11 C 4.261329 2.520684 1.524637 2.165304 2.156591 12 H 4.494891 2.767606 2.169732 3.074209 2.518138 13 H 5.253293 3.464396 2.162687 2.507080 2.486317 14 H 4.155166 2.810208 2.177297 2.529158 3.073148 15 O 2.276118 2.516419 3.418890 3.813558 4.352381 16 O 2.711990 2.825914 3.893136 4.585849 4.595778 17 H 2.727622 3.424738 4.662701 5.278799 5.352665 18 H 2.389123 1.091343 2.163580 3.059390 2.492219 19 O 1.926011 1.415131 2.390824 2.628039 2.594365 20 O 1.261617 2.220000 3.578452 3.843590 3.899627 11 12 13 14 15 11 C 0.000000 12 H 1.090375 0.000000 13 H 1.088777 1.762962 0.000000 14 H 1.090226 1.758007 1.762037 0.000000 15 O 3.405709 3.515899 4.433795 2.845482 0.000000 16 O 3.808081 3.500134 4.877307 3.512332 1.421801 17 H 4.724051 4.453627 5.801544 4.391529 1.870962 18 H 2.760109 2.558464 3.752951 3.137984 2.629627 19 O 3.752857 4.063919 4.546899 4.109189 3.533515 20 O 4.737098 4.911437 5.660594 4.895513 3.418151 16 17 18 19 20 16 O 0.000000 17 H 0.963953 0.000000 18 H 2.353678 2.995610 0.000000 19 O 3.831921 4.172963 2.063220 0.000000 20 O 3.554350 3.565154 2.514980 1.393334 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.330880 0.077514 1.981325 2 1 0 -0.633417 0.488608 2.288776 3 1 0 0.340154 -0.989052 2.197444 4 1 0 1.112549 0.564663 2.560943 5 6 0 0.560999 0.279357 0.513390 6 1 0 1.610084 -0.435988 0.130629 7 6 0 -0.273723 -0.583719 -0.471625 8 6 0 -1.741369 -0.765711 -0.142983 9 1 0 -1.842476 -1.187763 0.857940 10 1 0 -2.146666 -1.502885 -0.837977 11 6 0 -2.519728 0.540279 -0.257292 12 1 0 -2.429266 0.963849 -1.257953 13 1 0 -3.576913 0.374679 -0.056363 14 1 0 -2.157146 1.288090 0.448332 15 8 0 0.662777 1.628375 0.278025 16 8 0 0.941688 1.891100 -1.091173 17 1 0 1.900209 1.992336 -1.077258 18 1 0 -0.142350 -0.163410 -1.470179 19 8 0 0.385258 -1.832563 -0.378192 20 8 0 1.738137 -1.521844 -0.498814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5714031 1.5142512 1.1281954 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 516.4431468139 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 = 516.4302785076 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts035.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 = 0.7595 S= 0.5047 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) = -497.814116114 A.U. after 1 cycles NFock= 1 Conv=0.50D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7595, 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 0.86538741D+02 **** Warning!!: The largest beta MO coefficient is 0.86290260D+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= 8.04D+01 3.36D+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= 1.47D+01 4.42D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 9.34D-01 1.31D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.73D-02 1.82D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.75D-04 1.67D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.83D-06 1.60D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 4.47D-08 1.27D-05. 48 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 4.78D-10 1.50D-06. 11 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 4.73D-12 1.82D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 5.31D-14 1.77D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.45D-15 3.31D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 4.52D-15 4.69D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.69D-15 3.13D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 2.07D-15 3.20D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 3.77D-15 3.50D-09. 2 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 2.77D-15 4.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 499 with 63 vectors. Isotropic polarizability for W= 0.000000 88.11 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 -- -19.35941 -19.33693 -19.31812 -19.30257 -10.37535 Alpha occ. eigenvalues -- -10.35358 -10.29967 -10.29686 -10.28465 -1.27848 Alpha occ. eigenvalues -- -1.24642 -1.06145 -0.98556 -0.89687 -0.86575 Alpha occ. eigenvalues -- -0.79580 -0.73497 -0.69511 -0.65012 -0.63467 Alpha occ. eigenvalues -- -0.60003 -0.57946 -0.55820 -0.55238 -0.52306 Alpha occ. eigenvalues -- -0.51811 -0.49963 -0.48693 -0.47829 -0.46452 Alpha occ. eigenvalues -- -0.45367 -0.44583 -0.42398 -0.41747 -0.40592 Alpha occ. eigenvalues -- -0.33857 -0.30692 Alpha virt. eigenvalues -- 0.02754 0.03164 0.03536 0.04460 0.05180 Alpha virt. eigenvalues -- 0.05437 0.06095 0.06447 0.06683 0.07666 Alpha virt. eigenvalues -- 0.08109 0.08399 0.09634 0.10638 0.11376 Alpha virt. eigenvalues -- 0.11582 0.11787 0.12152 0.12490 0.13075 Alpha virt. eigenvalues -- 0.13740 0.13872 0.14011 0.14729 0.15294 Alpha virt. eigenvalues -- 0.15597 0.16043 0.16708 0.17093 0.17562 Alpha virt. eigenvalues -- 0.18474 0.18649 0.18880 0.19764 0.20247 Alpha virt. eigenvalues -- 0.20550 0.21745 0.22514 0.22975 0.23059 Alpha virt. eigenvalues -- 0.24137 0.24243 0.25110 0.25179 0.25740 Alpha virt. eigenvalues -- 0.26608 0.27035 0.27082 0.27790 0.28285 Alpha virt. eigenvalues -- 0.28550 0.28880 0.29438 0.29636 0.29932 Alpha virt. eigenvalues -- 0.30613 0.31542 0.32004 0.32901 0.33300 Alpha virt. eigenvalues -- 0.33808 0.34232 0.34668 0.35016 0.35413 Alpha virt. eigenvalues -- 0.36171 0.36827 0.37562 0.37787 0.38239 Alpha virt. eigenvalues -- 0.38565 0.39090 0.39442 0.40012 0.40320 Alpha virt. eigenvalues -- 0.40934 0.41121 0.41516 0.41791 0.42180 Alpha virt. eigenvalues -- 0.42894 0.43244 0.44214 0.44727 0.45409 Alpha virt. eigenvalues -- 0.45772 0.46186 0.46655 0.47425 0.47690 Alpha virt. eigenvalues -- 0.47882 0.49123 0.49783 0.50183 0.50868 Alpha virt. eigenvalues -- 0.51118 0.51420 0.52394 0.52598 0.53303 Alpha virt. eigenvalues -- 0.53995 0.54687 0.54734 0.55237 0.55530 Alpha virt. eigenvalues -- 0.56363 0.57390 0.57827 0.58437 0.58839 Alpha virt. eigenvalues -- 0.59174 0.60200 0.60716 0.61242 0.62521 Alpha virt. eigenvalues -- 0.63181 0.63286 0.64236 0.64894 0.65562 Alpha virt. eigenvalues -- 0.65833 0.66299 0.67852 0.68429 0.69111 Alpha virt. eigenvalues -- 0.70143 0.70566 0.71951 0.72718 0.73602 Alpha virt. eigenvalues -- 0.73851 0.74715 0.75109 0.76122 0.76747 Alpha virt. eigenvalues -- 0.76995 0.77490 0.78500 0.79401 0.80337 Alpha virt. eigenvalues -- 0.80906 0.81631 0.81997 0.83042 0.83355 Alpha virt. eigenvalues -- 0.84366 0.85483 0.86173 0.86523 0.86582 Alpha virt. eigenvalues -- 0.87349 0.87528 0.87747 0.88763 0.89452 Alpha virt. eigenvalues -- 0.90276 0.90666 0.92058 0.92442 0.93032 Alpha virt. eigenvalues -- 0.93317 0.93569 0.95157 0.95375 0.96267 Alpha virt. eigenvalues -- 0.97098 0.97629 0.98590 0.98825 0.99412 Alpha virt. eigenvalues -- 0.99981 1.00190 1.01306 1.02173 1.02741 Alpha virt. eigenvalues -- 1.03004 1.03412 1.04143 1.04732 1.05350 Alpha virt. eigenvalues -- 1.06152 1.06906 1.07993 1.08606 1.08980 Alpha virt. eigenvalues -- 1.09958 1.10095 1.10772 1.12292 1.12864 Alpha virt. eigenvalues -- 1.13146 1.14190 1.14858 1.15547 1.16110 Alpha virt. eigenvalues -- 1.17270 1.17566 1.18429 1.19118 1.19701 Alpha virt. eigenvalues -- 1.20108 1.21311 1.22058 1.22811 1.22911 Alpha virt. eigenvalues -- 1.23526 1.24078 1.24736 1.25107 1.26216 Alpha virt. eigenvalues -- 1.27009 1.27894 1.28719 1.30074 1.30676 Alpha virt. eigenvalues -- 1.32823 1.33514 1.34141 1.34728 1.35603 Alpha virt. eigenvalues -- 1.36106 1.36425 1.37773 1.39118 1.39790 Alpha virt. eigenvalues -- 1.40409 1.41335 1.42807 1.43254 1.43457 Alpha virt. eigenvalues -- 1.44078 1.45348 1.46473 1.46812 1.47632 Alpha virt. eigenvalues -- 1.48128 1.48521 1.49522 1.50667 1.50691 Alpha virt. eigenvalues -- 1.52227 1.52629 1.53541 1.54337 1.55225 Alpha virt. eigenvalues -- 1.55763 1.56406 1.57525 1.58011 1.58412 Alpha virt. eigenvalues -- 1.59927 1.60257 1.60812 1.61135 1.61472 Alpha virt. eigenvalues -- 1.62351 1.62788 1.63461 1.64109 1.65422 Alpha virt. eigenvalues -- 1.65576 1.66848 1.67969 1.69146 1.69712 Alpha virt. eigenvalues -- 1.70091 1.70618 1.71444 1.72845 1.73920 Alpha virt. eigenvalues -- 1.75510 1.76364 1.76753 1.77513 1.78058 Alpha virt. eigenvalues -- 1.78678 1.79438 1.81184 1.81572 1.82060 Alpha virt. eigenvalues -- 1.83138 1.83898 1.85545 1.86336 1.87173 Alpha virt. eigenvalues -- 1.88266 1.89061 1.89818 1.90362 1.91423 Alpha virt. eigenvalues -- 1.91977 1.92691 1.93360 1.95434 1.96383 Alpha virt. eigenvalues -- 1.96861 1.98516 1.99549 1.99813 2.01332 Alpha virt. eigenvalues -- 2.02006 2.04260 2.04867 2.05531 2.06066 Alpha virt. eigenvalues -- 2.08008 2.08984 2.10760 2.11833 2.13058 Alpha virt. eigenvalues -- 2.13343 2.14108 2.15262 2.16457 2.17066 Alpha virt. eigenvalues -- 2.18603 2.19593 2.20914 2.21963 2.22971 Alpha virt. eigenvalues -- 2.23963 2.24282 2.25834 2.27511 2.28052 Alpha virt. eigenvalues -- 2.28935 2.29804 2.30833 2.31128 2.32478 Alpha virt. eigenvalues -- 2.33121 2.33677 2.37109 2.38304 2.38617 Alpha virt. eigenvalues -- 2.39064 2.40635 2.42192 2.45175 2.45511 Alpha virt. eigenvalues -- 2.46167 2.46814 2.49732 2.50582 2.52356 Alpha virt. eigenvalues -- 2.53708 2.55049 2.57730 2.58072 2.59332 Alpha virt. eigenvalues -- 2.61947 2.64269 2.65698 2.66266 2.67995 Alpha virt. eigenvalues -- 2.71058 2.72229 2.72958 2.74563 2.75120 Alpha virt. eigenvalues -- 2.76436 2.79619 2.80891 2.82205 2.84978 Alpha virt. eigenvalues -- 2.86428 2.88636 2.89586 2.91438 2.93405 Alpha virt. eigenvalues -- 2.96264 2.97504 3.00536 3.01473 3.04398 Alpha virt. eigenvalues -- 3.05587 3.09008 3.10401 3.12219 3.13261 Alpha virt. eigenvalues -- 3.15154 3.17233 3.20342 3.21216 3.22903 Alpha virt. eigenvalues -- 3.23864 3.26165 3.26646 3.28078 3.29221 Alpha virt. eigenvalues -- 3.30758 3.32201 3.33840 3.34881 3.36685 Alpha virt. eigenvalues -- 3.38054 3.39592 3.40483 3.43131 3.44080 Alpha virt. eigenvalues -- 3.44492 3.45268 3.47670 3.49009 3.49026 Alpha virt. eigenvalues -- 3.50277 3.51892 3.52871 3.54580 3.55925 Alpha virt. eigenvalues -- 3.57716 3.59199 3.60510 3.61799 3.62414 Alpha virt. eigenvalues -- 3.63144 3.64551 3.66312 3.68125 3.69601 Alpha virt. eigenvalues -- 3.70311 3.71089 3.71556 3.72539 3.75133 Alpha virt. eigenvalues -- 3.75638 3.77183 3.77886 3.79687 3.80946 Alpha virt. eigenvalues -- 3.82021 3.82782 3.84473 3.84940 3.86661 Alpha virt. eigenvalues -- 3.87661 3.90352 3.91293 3.92490 3.95026 Alpha virt. eigenvalues -- 3.96279 3.97645 3.98583 3.99529 4.02091 Alpha virt. eigenvalues -- 4.02604 4.03634 4.04578 4.05319 4.06575 Alpha virt. eigenvalues -- 4.06980 4.09176 4.10181 4.11714 4.12780 Alpha virt. eigenvalues -- 4.14405 4.14861 4.17397 4.19699 4.20669 Alpha virt. eigenvalues -- 4.21334 4.23444 4.24527 4.26821 4.27405 Alpha virt. eigenvalues -- 4.28127 4.29577 4.31567 4.33904 4.34970 Alpha virt. eigenvalues -- 4.36392 4.38024 4.39018 4.41419 4.42346 Alpha virt. eigenvalues -- 4.43744 4.45429 4.47758 4.48949 4.49822 Alpha virt. eigenvalues -- 4.51087 4.53406 4.53722 4.56162 4.58457 Alpha virt. eigenvalues -- 4.60386 4.61584 4.62455 4.63624 4.64591 Alpha virt. eigenvalues -- 4.65738 4.66136 4.66552 4.68566 4.71912 Alpha virt. eigenvalues -- 4.72742 4.73567 4.75272 4.77556 4.79533 Alpha virt. eigenvalues -- 4.81810 4.83560 4.84466 4.87900 4.88647 Alpha virt. eigenvalues -- 4.90254 4.92524 4.94408 4.95935 4.97290 Alpha virt. eigenvalues -- 4.98711 5.00589 5.01386 5.02133 5.03551 Alpha virt. eigenvalues -- 5.05642 5.06177 5.07474 5.08096 5.11374 Alpha virt. eigenvalues -- 5.12335 5.15230 5.15729 5.18918 5.19505 Alpha virt. eigenvalues -- 5.20939 5.22472 5.23743 5.26107 5.26748 Alpha virt. eigenvalues -- 5.29344 5.32253 5.33276 5.34449 5.37392 Alpha virt. eigenvalues -- 5.40482 5.42240 5.44830 5.46050 5.49010 Alpha virt. eigenvalues -- 5.49141 5.51337 5.53719 5.54628 5.60331 Alpha virt. eigenvalues -- 5.64774 5.66245 5.67656 5.70310 5.72717 Alpha virt. eigenvalues -- 5.78379 5.81219 5.83339 5.87586 5.90119 Alpha virt. eigenvalues -- 5.92032 5.94963 5.95685 5.99769 6.03138 Alpha virt. eigenvalues -- 6.04052 6.05959 6.08835 6.13017 6.14063 Alpha virt. eigenvalues -- 6.21601 6.23825 6.27599 6.30157 6.30795 Alpha virt. eigenvalues -- 6.36956 6.44080 6.47436 6.47936 6.52315 Alpha virt. eigenvalues -- 6.53351 6.54805 6.57291 6.59806 6.62149 Alpha virt. eigenvalues -- 6.63389 6.65483 6.68509 6.70608 6.72562 Alpha virt. eigenvalues -- 6.73742 6.74533 6.76692 6.80079 6.81944 Alpha virt. eigenvalues -- 6.90006 6.92064 6.92904 6.95888 6.98729 Alpha virt. eigenvalues -- 6.99265 7.01610 7.03315 7.04256 7.07866 Alpha virt. eigenvalues -- 7.08826 7.09415 7.13506 7.16881 7.21949 Alpha virt. eigenvalues -- 7.25618 7.31046 7.33077 7.36281 7.46219 Alpha virt. eigenvalues -- 7.48515 7.56351 7.64890 7.67646 7.72107 Alpha virt. eigenvalues -- 7.78305 7.94385 8.01505 8.23422 8.37944 Alpha virt. eigenvalues -- 8.41864 14.16474 14.98466 15.44531 15.64544 Alpha virt. eigenvalues -- 17.23750 17.41827 18.16703 18.76467 19.21884 Beta occ. eigenvalues -- -19.35625 -19.33692 -19.31652 -19.29143 -10.36905 Beta occ. eigenvalues -- -10.35333 -10.29989 -10.29670 -10.28465 -1.27355 Beta occ. eigenvalues -- -1.23410 -1.05649 -0.96762 -0.88930 -0.86035 Beta occ. eigenvalues -- -0.79041 -0.72984 -0.69071 -0.63614 -0.62600 Beta occ. eigenvalues -- -0.59067 -0.57224 -0.55302 -0.54810 -0.51453 Beta occ. eigenvalues -- -0.50384 -0.49718 -0.48353 -0.46687 -0.45950 Beta occ. eigenvalues -- -0.44494 -0.44127 -0.41871 -0.39993 -0.39015 Beta occ. eigenvalues -- -0.32098 Beta virt. eigenvalues -- -0.05001 0.02846 0.03259 0.03597 0.04520 Beta virt. eigenvalues -- 0.05233 0.05529 0.06126 0.06556 0.06771 Beta virt. eigenvalues -- 0.07734 0.08239 0.08567 0.09740 0.10707 Beta virt. eigenvalues -- 0.11464 0.11697 0.11840 0.12219 0.12578 Beta virt. eigenvalues -- 0.13124 0.13843 0.14069 0.14266 0.14832 Beta virt. eigenvalues -- 0.15346 0.15716 0.16220 0.16757 0.17148 Beta virt. eigenvalues -- 0.17639 0.18526 0.18781 0.19003 0.19966 Beta virt. eigenvalues -- 0.20484 0.20720 0.21932 0.22644 0.23084 Beta virt. eigenvalues -- 0.23201 0.24330 0.24503 0.25318 0.25392 Beta virt. eigenvalues -- 0.26072 0.26758 0.27172 0.27390 0.27913 Beta virt. eigenvalues -- 0.28379 0.28747 0.29249 0.29546 0.29874 Beta virt. eigenvalues -- 0.30056 0.30784 0.31734 0.32104 0.33004 Beta virt. eigenvalues -- 0.33367 0.33911 0.34334 0.34798 0.35152 Beta virt. eigenvalues -- 0.35600 0.36414 0.36881 0.37811 0.37940 Beta virt. eigenvalues -- 0.38332 0.38619 0.39200 0.39597 0.40212 Beta virt. eigenvalues -- 0.40444 0.41079 0.41352 0.41596 0.42032 Beta virt. eigenvalues -- 0.42312 0.43006 0.43389 0.44321 0.44936 Beta virt. eigenvalues -- 0.45644 0.45951 0.46264 0.46752 0.47531 Beta virt. eigenvalues -- 0.47814 0.47933 0.49251 0.49850 0.50264 Beta virt. eigenvalues -- 0.51048 0.51251 0.51483 0.52481 0.52697 Beta virt. eigenvalues -- 0.53364 0.54160 0.54760 0.54889 0.55393 Beta virt. eigenvalues -- 0.55635 0.56447 0.57504 0.57931 0.58550 Beta virt. eigenvalues -- 0.58940 0.59306 0.60297 0.60758 0.61393 Beta virt. eigenvalues -- 0.62583 0.63355 0.63391 0.64327 0.64977 Beta virt. eigenvalues -- 0.65696 0.65931 0.66375 0.67914 0.68513 Beta virt. eigenvalues -- 0.69178 0.70213 0.70613 0.72039 0.72802 Beta virt. eigenvalues -- 0.73671 0.74017 0.74784 0.75202 0.76274 Beta virt. eigenvalues -- 0.76821 0.77068 0.77688 0.78605 0.79471 Beta virt. eigenvalues -- 0.80443 0.80949 0.81816 0.82037 0.83112 Beta virt. eigenvalues -- 0.83466 0.84405 0.85553 0.86265 0.86617 Beta virt. eigenvalues -- 0.86676 0.87439 0.87639 0.87864 0.88869 Beta virt. eigenvalues -- 0.89525 0.90374 0.90732 0.92183 0.92560 Beta virt. eigenvalues -- 0.93084 0.93392 0.93632 0.95400 0.95543 Beta virt. eigenvalues -- 0.96415 0.97193 0.97687 0.98722 0.98890 Beta virt. eigenvalues -- 0.99736 1.00092 1.00288 1.01360 1.02235 Beta virt. eigenvalues -- 1.02844 1.03068 1.03497 1.04187 1.04812 Beta virt. eigenvalues -- 1.05402 1.06225 1.07088 1.08151 1.08761 Beta virt. eigenvalues -- 1.09014 1.10034 1.10175 1.10900 1.12343 Beta virt. eigenvalues -- 1.12924 1.13227 1.14246 1.14955 1.15604 Beta virt. eigenvalues -- 1.16258 1.17321 1.17705 1.18576 1.19142 Beta virt. eigenvalues -- 1.19828 1.20138 1.21349 1.22103 1.22926 Beta virt. eigenvalues -- 1.22974 1.23572 1.24118 1.24852 1.25273 Beta virt. eigenvalues -- 1.26329 1.27052 1.27944 1.28796 1.30180 Beta virt. eigenvalues -- 1.30769 1.32871 1.33725 1.34223 1.34852 Beta virt. eigenvalues -- 1.35730 1.36214 1.36546 1.37823 1.39221 Beta virt. eigenvalues -- 1.39910 1.40513 1.41438 1.42869 1.43337 Beta virt. eigenvalues -- 1.43547 1.44196 1.45394 1.46592 1.46899 Beta virt. eigenvalues -- 1.47721 1.48228 1.48628 1.49664 1.50757 Beta virt. eigenvalues -- 1.50792 1.52379 1.52690 1.53726 1.54618 Beta virt. eigenvalues -- 1.55299 1.55862 1.56527 1.57621 1.58106 Beta virt. eigenvalues -- 1.58536 1.59992 1.60354 1.60945 1.61359 Beta virt. eigenvalues -- 1.61602 1.62451 1.62874 1.63531 1.64237 Beta virt. eigenvalues -- 1.65589 1.65672 1.66962 1.68185 1.69329 Beta virt. eigenvalues -- 1.69836 1.70309 1.70731 1.71507 1.72927 Beta virt. eigenvalues -- 1.74017 1.75731 1.76511 1.76975 1.77721 Beta virt. eigenvalues -- 1.78164 1.78930 1.79606 1.81344 1.81655 Beta virt. eigenvalues -- 1.82187 1.83265 1.84191 1.85714 1.86531 Beta virt. eigenvalues -- 1.87457 1.88470 1.89184 1.89951 1.90471 Beta virt. eigenvalues -- 1.91570 1.92179 1.92878 1.93492 1.95515 Beta virt. eigenvalues -- 1.96594 1.97059 1.98732 1.99737 1.99934 Beta virt. eigenvalues -- 2.01477 2.02116 2.04397 2.05073 2.05692 Beta virt. eigenvalues -- 2.06327 2.08174 2.09121 2.10879 2.11972 Beta virt. eigenvalues -- 2.13168 2.13560 2.14318 2.15415 2.16619 Beta virt. eigenvalues -- 2.17261 2.18675 2.19697 2.21116 2.22162 Beta virt. eigenvalues -- 2.23099 2.24299 2.24427 2.25948 2.27648 Beta virt. eigenvalues -- 2.28249 2.29409 2.30078 2.31132 2.31383 Beta virt. eigenvalues -- 2.32709 2.33275 2.33908 2.37431 2.38733 Beta virt. eigenvalues -- 2.38860 2.39388 2.40803 2.42483 2.45478 Beta virt. eigenvalues -- 2.45763 2.46478 2.47039 2.50015 2.50788 Beta virt. eigenvalues -- 2.52831 2.53901 2.55263 2.58025 2.58251 Beta virt. eigenvalues -- 2.59605 2.62214 2.64533 2.66007 2.66587 Beta virt. eigenvalues -- 2.68251 2.71422 2.72509 2.73126 2.74825 Beta virt. eigenvalues -- 2.75421 2.76715 2.79808 2.81216 2.82449 Beta virt. eigenvalues -- 2.85182 2.86744 2.88851 2.89857 2.91840 Beta virt. eigenvalues -- 2.93737 2.96576 2.98022 3.00964 3.01974 Beta virt. eigenvalues -- 3.04700 3.05889 3.09304 3.10648 3.12503 Beta virt. eigenvalues -- 3.13444 3.15444 3.17522 3.20571 3.21452 Beta virt. eigenvalues -- 3.23131 3.24178 3.26466 3.26901 3.28348 Beta virt. eigenvalues -- 3.29455 3.31109 3.32467 3.34129 3.35148 Beta virt. eigenvalues -- 3.36908 3.38241 3.40100 3.40940 3.43318 Beta virt. eigenvalues -- 3.44285 3.44986 3.45430 3.47950 3.49225 Beta virt. eigenvalues -- 3.49463 3.50465 3.52284 3.53101 3.54813 Beta virt. eigenvalues -- 3.56153 3.57849 3.59329 3.60765 3.61993 Beta virt. eigenvalues -- 3.62820 3.63429 3.64667 3.66738 3.68281 Beta virt. eigenvalues -- 3.69804 3.70476 3.71279 3.71862 3.72806 Beta virt. eigenvalues -- 3.75295 3.75752 3.77292 3.78098 3.79841 Beta virt. eigenvalues -- 3.81208 3.82275 3.83157 3.84842 3.85459 Beta virt. eigenvalues -- 3.86946 3.88037 3.90593 3.91662 3.92776 Beta virt. eigenvalues -- 3.95304 3.96564 3.97797 3.99072 3.99856 Beta virt. eigenvalues -- 4.02260 4.02759 4.03782 4.04936 4.05497 Beta virt. eigenvalues -- 4.06813 4.07300 4.09406 4.10721 4.12063 Beta virt. eigenvalues -- 4.13170 4.14724 4.15193 4.17512 4.20084 Beta virt. eigenvalues -- 4.20909 4.21608 4.23591 4.24905 4.27036 Beta virt. eigenvalues -- 4.27890 4.28704 4.29738 4.31823 4.34133 Beta virt. eigenvalues -- 4.35343 4.37189 4.38172 4.39478 4.41710 Beta virt. eigenvalues -- 4.42608 4.44116 4.45581 4.47893 4.49121 Beta virt. eigenvalues -- 4.49995 4.51279 4.53723 4.53968 4.56630 Beta virt. eigenvalues -- 4.58625 4.60539 4.61746 4.62736 4.63837 Beta virt. eigenvalues -- 4.64685 4.66041 4.66426 4.66843 4.68696 Beta virt. eigenvalues -- 4.72125 4.72913 4.73766 4.75491 4.77744 Beta virt. eigenvalues -- 4.79619 4.81991 4.83985 4.84636 4.88026 Beta virt. eigenvalues -- 4.88760 4.90482 4.92871 4.94605 4.96077 Beta virt. eigenvalues -- 4.97375 4.98970 5.00811 5.01557 5.02365 Beta virt. eigenvalues -- 5.03696 5.05775 5.06335 5.07590 5.08415 Beta virt. eigenvalues -- 5.11545 5.12500 5.15325 5.15847 5.19158 Beta virt. eigenvalues -- 5.19626 5.21095 5.22669 5.23992 5.26246 Beta virt. eigenvalues -- 5.26904 5.29504 5.32433 5.33427 5.34615 Beta virt. eigenvalues -- 5.37559 5.40586 5.42430 5.44966 5.46152 Beta virt. eigenvalues -- 5.49236 5.49359 5.51590 5.53868 5.54713 Beta virt. eigenvalues -- 5.60390 5.65214 5.66686 5.67856 5.70493 Beta virt. eigenvalues -- 5.72944 5.78635 5.81515 5.83679 5.88462 Beta virt. eigenvalues -- 5.90271 5.92165 5.95116 5.95836 5.99838 Beta virt. eigenvalues -- 6.03231 6.04434 6.06196 6.09050 6.13401 Beta virt. eigenvalues -- 6.14553 6.22299 6.24337 6.28292 6.30384 Beta virt. eigenvalues -- 6.31189 6.37235 6.44886 6.47688 6.48050 Beta virt. eigenvalues -- 6.52401 6.53766 6.55019 6.58433 6.60010 Beta virt. eigenvalues -- 6.62758 6.64000 6.66878 6.69311 6.70847 Beta virt. eigenvalues -- 6.73022 6.74563 6.75342 6.77194 6.80339 Beta virt. eigenvalues -- 6.82972 6.90210 6.92539 6.93140 6.96513 Beta virt. eigenvalues -- 6.99725 7.00062 7.02576 7.04175 7.06017 Beta virt. eigenvalues -- 7.08898 7.09494 7.10319 7.14542 7.17464 Beta virt. eigenvalues -- 7.23771 7.26361 7.31419 7.34543 7.37265 Beta virt. eigenvalues -- 7.47073 7.49490 7.57858 7.66064 7.68625 Beta virt. eigenvalues -- 7.72708 7.78663 7.95350 8.03166 8.23531 Beta virt. eigenvalues -- 8.38185 8.42383 14.17897 14.98782 15.44705 Beta virt. eigenvalues -- 15.64812 17.23959 17.42049 18.17000 18.76706 Beta virt. eigenvalues -- 19.21993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.555065 0.320954 0.426057 0.473538 -0.503838 -0.189517 2 H 0.320954 0.422707 -0.013995 -0.023494 0.025440 -0.007310 3 H 0.426057 -0.013995 0.427611 -0.037770 -0.031133 -0.041622 4 H 0.473538 -0.023494 -0.037770 0.553705 -0.087796 -0.025016 5 C -0.503838 0.025440 -0.031133 -0.087796 6.598910 0.159946 6 H -0.189517 -0.007310 -0.041622 -0.025016 0.159946 0.553545 7 C -0.131961 -0.036663 -0.048853 -0.018084 -0.163080 -0.022131 8 C -0.097494 -0.019390 -0.012101 0.011424 0.071787 0.033805 9 H -0.019105 -0.012216 -0.006109 0.003433 -0.049438 0.001724 10 H -0.005184 0.001521 -0.003678 0.000419 -0.008674 0.005531 11 C 0.032149 0.011496 0.004580 -0.000406 -0.028711 -0.003593 12 H 0.002525 -0.000891 0.000429 0.000805 0.005401 -0.001581 13 H -0.000866 -0.000126 0.000019 -0.000264 0.001940 0.000464 14 H 0.008102 0.004667 0.002823 -0.003004 -0.028213 0.002326 15 O 0.045389 0.014863 0.000664 0.015451 -0.326945 -0.047399 16 O 0.031217 -0.003691 0.006611 -0.004305 -0.145808 -0.000690 17 H -0.009380 -0.000694 -0.000391 0.000153 0.027583 0.003617 18 H 0.032420 0.004713 0.005066 -0.004567 -0.046000 -0.024669 19 O 0.025166 -0.000146 0.012460 0.014427 0.118099 -0.029894 20 O -0.002465 -0.002101 0.022732 0.000655 -0.243083 0.077594 7 8 9 10 11 12 1 C -0.131961 -0.097494 -0.019105 -0.005184 0.032149 0.002525 2 H -0.036663 -0.019390 -0.012216 0.001521 0.011496 -0.000891 3 H -0.048853 -0.012101 -0.006109 -0.003678 0.004580 0.000429 4 H -0.018084 0.011424 0.003433 0.000419 -0.000406 0.000805 5 C -0.163080 0.071787 -0.049438 -0.008674 -0.028711 0.005401 6 H -0.022131 0.033805 0.001724 0.005531 -0.003593 -0.001581 7 C 6.041845 -0.209452 -0.024620 -0.130334 0.055060 -0.003175 8 C -0.209452 5.813906 0.478988 0.480899 -0.076652 0.005912 9 H -0.024620 0.478988 0.573462 -0.043915 -0.019404 0.003892 10 H -0.130334 0.480899 -0.043915 0.618356 -0.115155 -0.014858 11 C 0.055060 -0.076652 -0.019404 -0.115155 5.838815 0.419457 12 H -0.003175 0.005912 0.003892 -0.014858 0.419457 0.371005 13 H 0.005313 -0.054262 -0.019863 -0.010908 0.475163 -0.006124 14 H -0.030767 0.031608 -0.001718 0.013049 0.301167 0.007898 15 O 0.054760 0.001332 0.006773 0.001907 0.003002 -0.001838 16 O -0.018097 -0.009597 -0.004396 0.000869 0.015072 -0.001891 17 H 0.010654 -0.001914 -0.000114 -0.000100 0.000895 0.000459 18 H 0.315429 -0.118883 0.005047 -0.042851 0.011590 0.001406 19 O -0.321505 0.046019 0.019243 0.012085 0.016770 0.002581 20 O 0.016311 -0.003886 -0.001105 -0.001813 -0.009545 -0.000845 13 14 15 16 17 18 1 C -0.000866 0.008102 0.045389 0.031217 -0.009380 0.032420 2 H -0.000126 0.004667 0.014863 -0.003691 -0.000694 0.004713 3 H 0.000019 0.002823 0.000664 0.006611 -0.000391 0.005066 4 H -0.000264 -0.003004 0.015451 -0.004305 0.000153 -0.004567 5 C 0.001940 -0.028213 -0.326945 -0.145808 0.027583 -0.046000 6 H 0.000464 0.002326 -0.047399 -0.000690 0.003617 -0.024669 7 C 0.005313 -0.030767 0.054760 -0.018097 0.010654 0.315429 8 C -0.054262 0.031608 0.001332 -0.009597 -0.001914 -0.118883 9 H -0.019863 -0.001718 0.006773 -0.004396 -0.000114 0.005047 10 H -0.010908 0.013049 0.001907 0.000869 -0.000100 -0.042851 11 C 0.475163 0.301167 0.003002 0.015072 0.000895 0.011590 12 H -0.006124 0.007898 -0.001838 -0.001891 0.000459 0.001406 13 H 0.425154 -0.027061 -0.002180 0.002505 -0.000082 0.000543 14 H -0.027061 0.386998 0.026628 -0.001647 -0.000027 -0.000179 15 O -0.002180 0.026628 8.867770 -0.204752 0.027540 0.001989 16 O 0.002505 -0.001647 -0.204752 8.497964 0.169959 -0.044585 17 H -0.000082 -0.000027 0.027540 0.169959 0.626814 0.000253 18 H 0.000543 -0.000179 0.001989 -0.044585 0.000253 0.637450 19 O -0.000065 0.000873 -0.009593 0.019293 -0.000001 -0.097929 20 O 0.000105 -0.001659 0.031292 -0.011547 -0.004115 0.020842 19 20 1 C 0.025166 -0.002465 2 H -0.000146 -0.002101 3 H 0.012460 0.022732 4 H 0.014427 0.000655 5 C 0.118099 -0.243083 6 H -0.029894 0.077594 7 C -0.321505 0.016311 8 C 0.046019 -0.003886 9 H 0.019243 -0.001105 10 H 0.012085 -0.001813 11 C 0.016770 -0.009545 12 H 0.002581 -0.000845 13 H -0.000065 0.000105 14 H 0.000873 -0.001659 15 O -0.009593 0.031292 16 O 0.019293 -0.011547 17 H -0.000001 -0.004115 18 H -0.097929 0.020842 19 O 8.925330 -0.219724 20 O -0.219724 8.874902 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.005231 -0.000642 -0.003360 0.011123 -0.092109 0.006184 2 H -0.000642 0.023020 -0.001167 -0.006207 0.007544 -0.000689 3 H -0.003360 -0.001167 -0.000806 0.004281 -0.006010 0.001030 4 H 0.011123 -0.006207 0.004281 0.012933 -0.027444 -0.000026 5 C -0.092109 0.007544 -0.006010 -0.027444 0.893059 0.064836 6 H 0.006184 -0.000689 0.001030 -0.000026 0.064836 -0.083279 7 C 0.024480 -0.001798 0.002693 0.001931 -0.044460 0.001500 8 C 0.001564 -0.002461 0.000204 0.001378 -0.021292 -0.005316 9 H 0.000820 -0.002622 0.001048 0.000977 -0.008428 -0.001098 10 H 0.000545 0.000115 0.000177 -0.000004 0.003468 -0.000674 11 C -0.002136 0.000674 -0.000698 -0.000419 0.008414 0.000374 12 H 0.000112 0.000124 -0.000005 -0.000009 0.000112 0.000068 13 H -0.000627 -0.000316 -0.000161 0.000020 -0.000012 0.000102 14 H 0.000648 0.002136 -0.000033 -0.000596 0.005879 -0.000163 15 O 0.017587 -0.001125 0.001202 0.005778 -0.116019 -0.010799 16 O 0.001540 -0.000121 -0.000328 0.000481 -0.019535 0.000681 17 H -0.000768 -0.000045 0.000042 -0.000056 0.008392 0.000110 18 H 0.000459 -0.000697 0.000210 0.000633 -0.032715 -0.006713 19 O -0.007504 0.001700 -0.002307 -0.001681 0.013364 0.007203 20 O 0.016477 -0.001779 0.003926 0.004060 -0.133918 -0.065619 7 8 9 10 11 12 1 C 0.024480 0.001564 0.000820 0.000545 -0.002136 0.000112 2 H -0.001798 -0.002461 -0.002622 0.000115 0.000674 0.000124 3 H 0.002693 0.000204 0.001048 0.000177 -0.000698 -0.000005 4 H 0.001931 0.001378 0.000977 -0.000004 -0.000419 -0.000009 5 C -0.044460 -0.021292 -0.008428 0.003468 0.008414 0.000112 6 H 0.001500 -0.005316 -0.001098 -0.000674 0.000374 0.000068 7 C 0.021705 -0.011016 0.004783 0.008531 0.005409 0.000206 8 C -0.011016 0.032333 0.000621 -0.006591 -0.002652 -0.001094 9 H 0.004783 0.000621 -0.001422 -0.001746 -0.000342 -0.000204 10 H 0.008531 -0.006591 -0.001746 -0.001169 0.001549 0.000429 11 C 0.005409 -0.002652 -0.000342 0.001549 0.003181 0.000412 12 H 0.000206 -0.001094 -0.000204 0.000429 0.000412 -0.001088 13 H -0.002960 0.005476 0.000790 -0.000295 -0.001851 -0.000689 14 H 0.002371 -0.006742 -0.002406 0.001205 -0.000811 0.000808 15 O 0.010519 0.000028 0.001091 -0.000229 -0.001956 0.000024 16 O 0.002455 0.003527 0.000425 -0.000142 -0.001074 0.000071 17 H -0.000554 -0.000544 -0.000104 0.000002 0.000154 -0.000014 18 H -0.005424 0.008864 0.002837 -0.002324 -0.003180 -0.000127 19 O -0.005489 0.007875 -0.001396 -0.001271 -0.001116 0.000008 20 O 0.017180 0.005432 0.003215 -0.000388 -0.001139 -0.000008 13 14 15 16 17 18 1 C -0.000627 0.000648 0.017587 0.001540 -0.000768 0.000459 2 H -0.000316 0.002136 -0.001125 -0.000121 -0.000045 -0.000697 3 H -0.000161 -0.000033 0.001202 -0.000328 0.000042 0.000210 4 H 0.000020 -0.000596 0.005778 0.000481 -0.000056 0.000633 5 C -0.000012 0.005879 -0.116019 -0.019535 0.008392 -0.032715 6 H 0.000102 -0.000163 -0.010799 0.000681 0.000110 -0.006713 7 C -0.002960 0.002371 0.010519 0.002455 -0.000554 -0.005424 8 C 0.005476 -0.006742 0.000028 0.003527 -0.000544 0.008864 9 H 0.000790 -0.002406 0.001091 0.000425 -0.000104 0.002837 10 H -0.000295 0.001205 -0.000229 -0.000142 0.000002 -0.002324 11 C -0.001851 -0.000811 -0.001956 -0.001074 0.000154 -0.003180 12 H -0.000689 0.000808 0.000024 0.000071 -0.000014 -0.000127 13 H 0.003906 -0.003612 -0.000461 0.000221 -0.000003 0.000418 14 H -0.003612 0.005211 0.000330 -0.001491 0.000169 -0.002330 15 O -0.000461 0.000330 0.177091 -0.003485 -0.002471 0.003771 16 O 0.000221 -0.001491 -0.003485 0.005212 -0.000470 0.002798 17 H -0.000003 0.000169 -0.002471 -0.000470 0.002332 -0.000769 18 H 0.000418 -0.002330 0.003771 0.002798 -0.000769 0.018243 19 O 0.000028 -0.000039 -0.002562 0.000116 0.000009 -0.002242 20 O 0.000054 -0.001017 0.017276 0.001820 -0.001117 0.014524 19 20 1 C -0.007504 0.016477 2 H 0.001700 -0.001779 3 H -0.002307 0.003926 4 H -0.001681 0.004060 5 C 0.013364 -0.133918 6 H 0.007203 -0.065619 7 C -0.005489 0.017180 8 C 0.007875 0.005432 9 H -0.001396 0.003215 10 H -0.001271 -0.000388 11 C -0.001116 -0.001139 12 H 0.000008 -0.000008 13 H 0.000028 0.000054 14 H -0.000039 -0.001017 15 O -0.002562 0.017276 16 O 0.000116 0.001820 17 H 0.000009 -0.001117 18 H -0.002242 0.014524 19 O 0.077506 -0.041914 20 O -0.041914 0.589934 Mulliken charges and spin densities: 1 2 1 C -0.992772 -0.030840 2 H 0.314356 0.015643 3 H 0.286601 -0.000061 4 H 0.130698 0.007154 5 C 0.653615 0.503126 6 H 0.554870 -0.092287 7 C 0.659352 0.032062 8 C -0.372050 0.009595 9 H 0.109442 -0.003163 10 H 0.242835 0.001188 11 C -0.931749 0.002792 12 H 0.209433 -0.000864 13 H 0.210597 0.000029 14 H 0.308139 -0.000482 15 O -0.506652 0.095589 16 O -0.292485 -0.007299 17 H 0.148890 0.004296 18 H 0.342915 -0.003766 19 O -0.533490 0.040289 20 O -0.542546 0.426997 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.261117 -0.008104 5 C 0.653615 0.503126 7 C 1.002267 0.028296 8 C -0.019773 0.007620 11 C -0.203580 0.001476 15 O -0.506652 0.095589 16 O -0.143594 -0.003003 19 O -0.533490 0.040289 20 O 0.012324 0.334710 APT charges: 1 1 C -0.040476 2 H 0.000964 3 H 0.035745 4 H 0.021407 5 C 0.632270 6 H -0.195848 7 C 0.237835 8 C 0.102693 9 H -0.019564 10 H -0.022582 11 C 0.053653 12 H -0.006151 13 H -0.011995 14 H -0.001707 15 O -0.400337 16 O -0.266302 17 H 0.255852 18 H -0.021638 19 O -0.305462 20 O -0.048358 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.017641 5 C 0.632270 7 C 0.216197 8 C 0.060548 11 C 0.033800 15 O -0.400337 16 O -0.010450 19 O -0.305462 20 O -0.244206 Electronic spatial extent (au): = 1241.5034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8702 Y= 2.0444 Z= 1.0792 Tot= 2.4701 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7487 YY= -62.4091 ZZ= -52.3875 XY= 7.4661 XZ= 0.1647 YZ= -1.9079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4331 YY= -7.2273 ZZ= 2.7942 XY= 7.4661 XZ= 0.1647 YZ= -1.9079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.0444 YYY= 9.9054 ZZZ= -2.6082 XYY= 3.5990 XXY= 16.4695 XXZ= -5.2184 XZZ= 5.8562 YZZ= 1.6339 YYZ= -1.4270 XYZ= -6.6404 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -643.8275 YYYY= -562.8028 ZZZZ= -335.1572 XXXY= 45.4202 XXXZ= -16.0529 YYYX= 28.3833 YYYZ= -9.0335 ZZZX= -4.1539 ZZZY= -3.0558 XXYY= -191.3141 XXZZ= -163.1567 YYZZ= -144.0928 XXYZ= -13.8359 YYXZ= -8.9979 ZZXY= 8.5188 N-N= 5.164302785076D+02 E-N=-2.199641843898D+03 KE= 4.949798955198D+02 Exact polarizability: 88.821 -3.571 93.103 -2.937 3.086 82.393 Approx polarizability: 93.574 -3.213 99.947 -4.657 3.362 90.343 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00591 -6.64458 -2.37095 -2.21639 2 H(1) 0.01242 55.50908 19.80702 18.51584 3 H(1) 0.00131 5.87426 2.09608 1.95944 4 H(1) 0.00353 15.76399 5.62498 5.25830 5 C(13) 0.04569 51.36278 18.32752 17.13278 6 H(1) -0.01627 -72.74595 -25.95756 -24.26544 7 C(13) -0.01575 -17.70441 -6.31738 -5.90556 8 C(13) 0.00504 5.67048 2.02337 1.89147 9 H(1) -0.00024 -1.06518 -0.38008 -0.35531 10 H(1) 0.00235 10.49742 3.74574 3.50156 11 C(13) -0.00022 -0.24300 -0.08671 -0.08106 12 H(1) 0.00001 0.05304 0.01893 0.01769 13 H(1) -0.00008 -0.36083 -0.12875 -0.12036 14 H(1) -0.00003 -0.13141 -0.04689 -0.04383 15 O(17) 0.01941 -11.76622 -4.19848 -3.92479 16 O(17) 0.02360 -14.30758 -5.10530 -4.77250 17 H(1) 0.00164 7.33324 2.61668 2.44611 18 H(1) -0.00011 -0.51322 -0.18313 -0.17119 19 O(17) 0.04302 -26.07871 -9.30553 -8.69892 20 O(17) 0.03763 -22.81114 -8.13958 -7.60898 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001902 -0.009400 0.011302 2 Atom -0.000153 -0.004434 0.004587 3 Atom -0.005488 -0.001852 0.007340 4 Atom -0.006456 -0.004520 0.010975 5 Atom 0.543009 -0.247756 -0.295253 6 Atom -0.024030 0.072648 -0.048618 7 Atom -0.021623 0.041236 -0.019613 8 Atom 0.018843 -0.007053 -0.011790 9 Atom 0.004573 -0.002230 -0.002343 10 Atom 0.003618 -0.001829 -0.001788 11 Atom 0.004549 -0.001504 -0.003045 12 Atom 0.002426 -0.001339 -0.001087 13 Atom 0.002743 -0.001262 -0.001480 14 Atom 0.005378 -0.001845 -0.003533 15 Atom 0.489759 -0.255739 -0.234020 16 Atom 0.015694 0.003097 -0.018790 17 Atom -0.003281 0.002373 0.000908 18 Atom -0.002981 -0.004073 0.007054 19 Atom -0.190022 -0.120129 0.310152 20 Atom -0.957891 0.562792 0.395099 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003392 -0.011284 0.003608 2 Atom -0.001719 -0.006112 0.001036 3 Atom 0.001297 -0.004079 -0.006669 4 Atom -0.000040 0.002579 0.003605 5 Atom -0.224688 -0.081336 0.021215 6 Atom -0.087143 -0.048917 0.091239 7 Atom 0.021747 0.012377 0.044874 8 Atom 0.009611 -0.001731 -0.000730 9 Atom 0.003698 -0.002806 -0.000569 10 Atom 0.001734 0.001462 0.001867 11 Atom -0.001378 0.001411 -0.000209 12 Atom -0.001521 0.002482 -0.000617 13 Atom -0.000580 0.000291 0.000119 14 Atom -0.003293 -0.000245 0.000205 15 Atom -0.216076 0.195178 -0.057749 16 Atom 0.008328 -0.020373 0.003225 17 Atom 0.003159 -0.004906 -0.005137 18 Atom -0.002075 0.006744 -0.000471 19 Atom 0.008514 0.100619 0.131517 20 Atom -0.030764 -0.023215 1.443389 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0108 -1.444 -0.515 -0.482 0.4460 0.8912 0.0823 1 C(13) Bbb -0.0078 -1.052 -0.375 -0.351 0.7447 -0.4205 0.5183 Bcc 0.0186 2.496 0.891 0.833 -0.4965 0.1698 0.8513 Baa -0.0054 -2.856 -1.019 -0.953 0.5770 0.7692 0.2746 2 H(1) Bbb -0.0037 -1.957 -0.698 -0.653 -0.5881 0.6246 -0.5139 Bcc 0.0090 4.813 1.717 1.606 -0.5668 0.1350 0.8127 Baa -0.0069 -3.662 -1.307 -1.221 0.8759 0.2883 0.3869 3 H(1) Bbb -0.0050 -2.671 -0.953 -0.891 -0.4207 0.8490 0.3197 Bcc 0.0119 6.333 2.260 2.112 -0.2363 -0.4428 0.8649 Baa -0.0070 -3.736 -1.333 -1.246 0.9354 0.2960 -0.1935 4 H(1) Bbb -0.0051 -2.727 -0.973 -0.910 -0.3272 0.9319 -0.1564 Bcc 0.0121 6.462 2.306 2.156 0.1341 0.2096 0.9686 Baa -0.3072 -41.218 -14.707 -13.749 0.2608 0.9631 0.0657 5 C(13) Bbb -0.3030 -40.665 -14.510 -13.564 0.0723 -0.0873 0.9936 Bcc 0.6102 81.882 29.218 27.313 0.9627 -0.2544 -0.0924 Baa -0.0977 -52.111 -18.594 -17.382 0.0687 -0.4435 0.8936 6 H(1) Bbb -0.0747 -39.870 -14.227 -13.299 0.8886 0.4343 0.1472 Bcc 0.1724 91.980 32.821 30.681 -0.4534 0.7840 0.4240 Baa -0.0434 -5.829 -2.080 -1.944 -0.0466 -0.4584 0.8875 7 C(13) Bbb -0.0283 -3.796 -1.355 -1.266 0.9648 -0.2509 -0.0789 Bcc 0.0717 9.625 3.435 3.211 0.2588 0.8526 0.4539 Baa -0.0119 -1.598 -0.570 -0.533 0.0243 0.1014 0.9945 8 C(13) Bbb -0.0102 -1.371 -0.489 -0.457 -0.3175 0.9441 -0.0885 Bcc 0.0221 2.969 1.059 0.990 0.9479 0.3136 -0.0551 Baa -0.0042 -2.235 -0.798 -0.746 -0.4671 0.7417 -0.4813 9 H(1) Bbb -0.0028 -1.518 -0.542 -0.506 0.0346 0.5592 0.8283 Bcc 0.0070 3.753 1.339 1.252 0.8835 0.3703 -0.2869 Baa -0.0037 -1.965 -0.701 -0.656 -0.0344 0.7250 -0.6879 10 H(1) Bbb -0.0010 -0.552 -0.197 -0.184 -0.4353 0.6087 0.6633 Bcc 0.0047 2.517 0.898 0.840 0.8996 0.3223 0.2947 Baa -0.0033 -0.443 -0.158 -0.148 -0.1810 -0.0242 0.9832 11 C(13) Bbb -0.0018 -0.241 -0.086 -0.080 0.1989 0.9781 0.0607 Bcc 0.0051 0.684 0.244 0.228 0.9632 -0.2066 0.1722 Baa -0.0024 -1.284 -0.458 -0.428 -0.5011 -0.2318 0.8338 12 H(1) Bbb -0.0018 -0.953 -0.340 -0.318 0.1356 0.9305 0.3402 Bcc 0.0042 2.237 0.798 0.746 0.8547 -0.2836 0.4348 Baa -0.0016 -0.852 -0.304 -0.284 -0.1261 -0.5188 0.8455 13 H(1) Bbb -0.0012 -0.665 -0.237 -0.222 0.0840 0.8437 0.5302 Bcc 0.0028 1.516 0.541 0.506 0.9885 -0.1379 0.0628 Baa -0.0036 -1.902 -0.679 -0.635 -0.0541 -0.2195 0.9741 14 H(1) Bbb -0.0031 -1.652 -0.590 -0.551 0.3585 0.9062 0.2242 Bcc 0.0067 3.555 1.268 1.186 0.9319 -0.3614 -0.0297 Baa -0.3146 22.767 8.124 7.594 0.2213 0.9630 0.1541 15 O(17) Bbb -0.2830 20.479 7.307 6.831 -0.2679 -0.0919 0.9591 Bcc 0.5976 -43.245 -15.431 -14.425 0.9377 -0.2535 0.2377 Baa -0.0295 2.137 0.763 0.713 0.4326 -0.1974 0.8797 16 O(17) Bbb 0.0027 -0.197 -0.070 -0.066 -0.1544 0.9451 0.2880 Bcc 0.0268 -1.940 -0.692 -0.647 0.8882 0.2604 -0.3784 Baa -0.0065 -3.483 -1.243 -1.162 0.8228 0.0354 0.5673 17 H(1) Bbb -0.0028 -1.508 -0.538 -0.503 -0.3933 0.7560 0.5233 Bcc 0.0094 4.991 1.781 1.665 0.4104 0.6536 -0.6359 Baa -0.0072 -3.867 -1.380 -1.290 0.8036 0.4713 -0.3634 18 H(1) Bbb -0.0033 -1.772 -0.632 -0.591 -0.3836 0.8771 0.2892 Bcc 0.0106 5.639 2.012 1.881 0.4550 -0.0930 0.8856 Baa -0.2139 15.481 5.524 5.164 0.9350 0.2573 -0.2441 19 O(17) Bbb -0.1510 10.924 3.898 3.644 -0.3078 0.9306 -0.1982 Bcc 0.3649 -26.404 -9.422 -8.808 0.1761 0.2605 0.9493 Baa -0.9686 70.089 25.010 23.379 -0.3821 -0.6379 0.6687 20 O(17) Bbb -0.9567 69.223 24.700 23.090 0.9240 -0.2533 0.2863 Bcc 1.9253 -139.312 -49.710 -46.469 -0.0133 0.7273 0.6862 --------------------------------------------------------------------------------- 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 ----2027.1695 -4.7529 -0.0004 0.0007 0.0012 3.8066 Low frequencies --- 7.1615 71.1782 107.7649 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.8445369 131.0056335 23.2497375 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 -- -2027.1695 71.1668 107.7089 Red. masses -- 1.1121 4.2355 2.3165 Frc consts -- 2.6927 0.0126 0.0158 IR Inten -- 797.5741 6.7700 1.2037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.15 -0.10 -0.01 0.10 0.00 0.04 2 1 0.00 0.00 0.00 0.15 -0.14 0.06 0.14 0.05 0.10 3 1 0.00 0.00 0.01 0.19 -0.11 -0.06 0.06 -0.01 0.03 4 1 0.00 0.00 -0.01 0.16 -0.10 -0.04 0.16 -0.05 0.00 5 6 0.05 -0.03 -0.01 0.06 -0.03 -0.02 0.03 0.00 0.03 6 1 -0.35 0.81 0.46 0.05 -0.03 -0.05 0.00 0.00 -0.04 7 6 -0.01 0.01 0.00 0.04 -0.04 0.01 -0.03 0.02 0.06 8 6 0.00 0.00 0.00 0.02 0.08 -0.04 -0.02 0.00 0.11 9 1 0.00 0.00 0.00 -0.05 0.16 -0.01 0.00 0.23 0.21 10 1 -0.02 0.00 0.00 -0.01 0.07 -0.01 0.04 -0.19 0.28 11 6 0.00 0.00 0.00 0.13 0.14 -0.16 -0.11 -0.08 -0.22 12 1 0.00 0.00 0.00 0.24 0.08 -0.17 -0.22 -0.38 -0.35 13 1 0.00 0.00 0.00 0.10 0.24 -0.22 -0.08 -0.08 -0.07 14 1 0.00 0.00 0.00 0.15 0.14 -0.17 -0.08 0.15 -0.47 15 8 -0.01 0.01 0.00 -0.03 -0.01 0.04 0.05 0.00 0.04 16 8 0.00 0.00 0.00 -0.31 0.09 0.01 0.04 0.01 0.04 17 1 0.00 0.00 0.00 -0.34 0.39 -0.11 0.05 -0.07 0.02 18 1 0.01 0.00 0.00 0.10 -0.11 -0.02 -0.08 0.04 0.06 19 8 0.03 0.01 0.00 -0.01 -0.05 0.11 -0.03 0.02 -0.01 20 8 -0.02 -0.04 -0.02 0.00 -0.10 0.06 -0.04 0.02 -0.08 4 5 6 A A A Frequencies -- 155.1389 179.9299 188.1358 Red. masses -- 1.7054 4.8722 1.5557 Frc consts -- 0.0242 0.0929 0.0324 IR Inten -- 41.4719 6.6370 50.2145 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 -0.05 0.02 0.02 -0.06 -0.12 0.05 0.01 2 1 0.09 -0.05 0.02 0.04 0.09 -0.09 -0.12 0.13 -0.10 3 1 0.09 -0.04 -0.10 -0.06 0.01 -0.08 -0.22 0.05 0.06 4 1 0.10 -0.05 -0.08 0.04 -0.05 -0.03 -0.14 0.01 0.07 5 6 0.00 0.02 -0.06 0.08 0.03 -0.05 0.02 -0.03 0.02 6 1 0.00 0.03 -0.09 0.02 -0.08 0.06 0.01 -0.05 0.06 7 6 -0.01 -0.01 -0.02 0.03 0.08 -0.07 0.02 0.01 -0.01 8 6 -0.01 -0.01 -0.01 0.02 -0.02 -0.10 0.03 0.01 0.04 9 1 0.02 -0.02 -0.01 0.08 -0.14 -0.15 0.07 0.05 0.06 10 1 -0.01 -0.01 0.00 0.12 -0.01 -0.17 0.00 -0.02 0.09 11 6 -0.05 -0.03 0.02 -0.20 -0.15 0.05 0.02 0.00 0.02 12 1 -0.07 -0.01 0.03 -0.33 -0.02 0.10 -0.24 -0.18 -0.08 13 1 -0.04 -0.07 0.03 -0.17 -0.38 0.08 0.07 0.06 0.33 14 1 -0.06 -0.03 0.03 -0.33 -0.16 0.13 0.23 0.13 -0.22 15 8 -0.09 0.03 -0.03 0.26 0.03 0.04 0.08 -0.03 0.01 16 8 0.12 0.04 0.01 -0.08 0.19 0.00 -0.06 -0.05 -0.02 17 1 0.03 0.87 0.34 -0.03 -0.17 -0.30 -0.14 0.68 0.04 18 1 0.00 -0.06 -0.05 0.06 0.06 -0.08 0.00 0.05 0.01 19 8 -0.03 -0.01 0.05 -0.08 0.02 -0.01 0.01 0.00 -0.08 20 8 -0.02 -0.05 0.04 -0.03 -0.17 0.18 0.02 -0.01 0.00 7 8 9 A A A Frequencies -- 201.2311 234.4989 247.5386 Red. masses -- 1.4654 1.0339 3.8045 Frc consts -- 0.0350 0.0335 0.1374 IR Inten -- 22.6409 0.2064 1.7598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.06 0.00 0.00 0.00 -0.15 0.13 -0.06 2 1 -0.02 -0.06 -0.04 -0.25 -0.50 -0.10 -0.17 0.23 -0.26 3 1 -0.02 -0.06 -0.10 0.56 0.03 0.10 -0.25 0.16 0.08 4 1 -0.02 -0.07 -0.05 -0.31 0.49 0.02 -0.21 0.17 -0.01 5 6 -0.02 0.01 -0.05 0.01 0.00 0.00 0.02 -0.02 -0.06 6 1 -0.01 0.02 -0.02 0.01 -0.01 -0.01 0.03 -0.10 -0.11 7 6 0.00 -0.02 -0.05 0.00 0.00 0.01 -0.01 -0.11 0.02 8 6 0.01 0.00 0.02 0.00 0.00 -0.01 0.01 -0.07 0.11 9 1 0.07 0.05 0.05 -0.01 -0.01 -0.02 0.03 0.03 0.16 10 1 -0.05 -0.02 0.09 0.00 0.01 -0.02 -0.04 -0.12 0.19 11 6 0.04 0.02 0.03 -0.01 0.00 0.00 0.11 -0.03 -0.01 12 1 -0.35 -0.23 -0.11 -0.06 -0.03 -0.02 0.42 0.03 0.05 13 1 0.11 0.13 0.51 0.00 0.01 0.06 0.04 0.02 -0.32 14 1 0.37 0.17 -0.30 0.03 0.02 -0.05 -0.05 -0.10 0.14 15 8 -0.07 0.02 -0.01 0.03 0.00 0.01 0.04 0.00 0.02 16 8 0.03 0.09 0.02 0.01 0.00 0.00 0.04 0.24 0.07 17 1 0.09 -0.41 -0.01 0.00 0.04 0.00 0.06 0.03 0.04 18 1 -0.01 -0.05 -0.06 0.01 0.00 0.00 -0.06 -0.19 -0.02 19 8 0.01 -0.02 0.01 -0.01 0.00 0.01 -0.01 -0.10 0.08 20 8 0.01 -0.02 0.05 -0.01 -0.01 -0.02 -0.04 -0.07 -0.17 10 11 12 A A A Frequencies -- 280.8528 285.4182 353.6766 Red. masses -- 4.0212 2.3767 3.6263 Frc consts -- 0.1869 0.1141 0.2673 IR Inten -- 2.9928 0.0833 0.5139 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.24 0.12 -0.06 -0.10 -0.06 0.07 -0.01 0.00 2 1 0.17 0.31 0.13 -0.12 -0.23 -0.09 0.12 -0.06 0.20 3 1 0.19 0.30 0.41 0.06 -0.11 -0.14 0.17 -0.01 -0.02 4 1 0.20 0.42 -0.12 -0.15 -0.04 0.02 0.17 0.01 -0.14 5 6 0.00 -0.05 0.05 0.00 0.00 -0.04 -0.14 0.01 -0.03 6 1 -0.02 -0.13 0.07 0.00 0.01 0.05 -0.19 0.14 0.10 7 6 0.02 0.00 -0.02 0.00 0.04 -0.02 -0.16 -0.07 -0.01 8 6 0.02 -0.02 -0.03 0.04 0.05 0.20 -0.14 -0.19 0.01 9 1 0.04 -0.04 -0.04 0.16 0.26 0.30 -0.17 -0.17 0.01 10 1 0.02 0.00 -0.05 -0.02 -0.11 0.41 -0.19 -0.13 -0.02 11 6 0.04 -0.01 -0.01 0.00 0.01 -0.01 0.15 -0.03 -0.02 12 1 0.04 0.00 -0.01 0.33 0.05 0.04 0.32 -0.07 -0.03 13 1 0.04 0.01 0.01 -0.06 -0.05 -0.39 0.09 0.31 -0.05 14 1 0.07 -0.02 -0.01 -0.28 0.01 0.14 0.36 -0.12 -0.03 15 8 -0.16 -0.03 0.00 -0.03 0.00 -0.03 0.17 0.00 0.01 16 8 0.00 0.05 0.06 0.00 0.01 -0.03 0.02 0.06 -0.02 17 1 0.02 -0.12 0.15 0.01 -0.04 -0.01 0.00 0.21 -0.08 18 1 0.01 0.18 0.05 -0.13 0.09 -0.02 -0.27 -0.02 0.00 19 8 -0.05 -0.05 -0.25 0.00 0.02 -0.14 -0.02 0.00 -0.08 20 8 0.00 -0.15 0.07 0.05 -0.03 0.13 -0.02 0.14 0.14 13 14 15 A A A Frequencies -- 412.2907 491.8252 566.0293 Red. masses -- 4.6448 4.0617 3.9589 Frc consts -- 0.4652 0.5789 0.7473 IR Inten -- 4.6785 5.5397 4.1260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.03 -0.04 -0.11 0.17 0.02 0.05 -0.15 2 1 -0.06 -0.14 0.06 -0.09 -0.21 0.13 -0.05 0.05 -0.35 3 1 -0.05 -0.11 -0.19 -0.08 -0.17 -0.08 -0.09 0.03 -0.23 4 1 -0.07 -0.19 0.20 -0.12 -0.26 0.41 -0.11 -0.02 0.08 5 6 0.03 0.14 0.07 0.07 0.00 0.14 0.14 0.13 -0.03 6 1 0.00 -0.05 -0.07 0.04 -0.09 0.09 0.13 0.00 -0.27 7 6 0.04 0.14 0.02 0.01 -0.02 0.23 -0.07 0.00 0.10 8 6 0.15 -0.13 -0.01 -0.08 -0.01 0.00 -0.19 -0.09 0.03 9 1 0.20 -0.20 -0.03 -0.35 -0.19 -0.10 -0.41 -0.24 -0.05 10 1 0.28 -0.13 -0.07 0.06 0.13 -0.24 -0.10 0.06 -0.18 11 6 0.23 -0.16 -0.01 -0.04 0.03 -0.01 -0.04 0.04 -0.01 12 1 0.30 -0.20 -0.02 -0.07 -0.02 -0.03 0.07 -0.04 -0.03 13 1 0.21 -0.02 -0.01 -0.04 0.08 0.04 -0.08 0.28 -0.02 14 1 0.33 -0.17 -0.04 0.02 0.05 -0.06 0.11 0.01 -0.06 15 8 -0.05 0.15 0.00 -0.03 0.03 -0.15 -0.02 0.16 0.09 16 8 -0.01 -0.06 -0.04 0.05 0.19 -0.17 -0.02 -0.12 0.07 17 1 -0.01 -0.06 -0.03 0.06 0.09 -0.10 -0.03 -0.08 0.04 18 1 0.03 0.20 0.05 0.00 0.13 0.28 -0.26 0.04 0.09 19 8 -0.17 0.13 0.01 0.03 -0.06 -0.08 0.07 0.02 -0.05 20 8 -0.17 -0.10 -0.04 0.04 -0.04 -0.01 0.13 -0.15 -0.02 16 17 18 A A A Frequencies -- 606.4473 682.2616 756.4858 Red. masses -- 4.1948 6.2631 2.2242 Frc consts -- 0.9090 1.7177 0.7499 IR Inten -- 4.2271 6.8561 7.2077 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.14 0.06 0.03 -0.14 0.03 -0.02 0.11 2 1 0.02 -0.16 0.52 -0.04 0.02 -0.43 -0.05 0.04 -0.20 3 1 0.13 -0.05 -0.09 -0.08 0.01 -0.23 -0.12 -0.01 0.16 4 1 0.10 -0.11 0.04 -0.12 -0.04 0.15 -0.15 -0.02 0.35 5 6 -0.19 0.17 0.06 0.21 0.06 0.00 0.21 -0.01 0.03 6 1 -0.15 0.02 0.01 -0.07 0.11 0.06 0.11 -0.05 -0.08 7 6 0.02 -0.13 -0.14 0.06 -0.17 0.11 -0.02 -0.04 -0.16 8 6 0.02 0.03 -0.02 0.11 0.07 -0.01 -0.09 -0.06 -0.06 9 1 0.20 0.27 0.10 -0.09 -0.08 -0.09 0.14 0.32 0.13 10 1 -0.19 -0.10 0.25 0.14 0.18 -0.16 -0.23 -0.35 0.33 11 6 -0.03 0.03 0.01 0.01 0.00 0.00 -0.03 0.00 -0.01 12 1 -0.10 0.12 0.04 -0.13 -0.02 -0.02 0.00 0.21 0.08 13 1 -0.01 -0.09 0.02 0.05 -0.25 0.03 -0.04 0.20 0.07 14 1 -0.10 0.01 0.07 -0.15 0.09 -0.02 0.18 -0.22 0.12 15 8 0.06 0.25 0.06 -0.01 0.12 0.05 -0.03 0.02 0.00 16 8 0.00 -0.04 -0.03 -0.01 -0.05 0.04 0.01 0.01 -0.03 17 1 -0.01 0.06 -0.08 -0.01 -0.05 0.00 0.01 -0.03 -0.01 18 1 0.15 -0.22 -0.15 0.14 -0.24 0.10 0.05 -0.07 -0.16 19 8 0.05 -0.17 -0.04 -0.09 -0.29 -0.13 -0.01 0.03 0.02 20 8 0.03 -0.10 -0.06 -0.21 0.26 0.11 -0.02 0.05 0.02 19 20 21 A A A Frequencies -- 838.2768 936.2355 950.5840 Red. masses -- 1.3907 1.9361 1.7340 Frc consts -- 0.5758 0.9999 0.9232 IR Inten -- 5.8747 9.2032 9.4809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.08 0.01 -0.11 0.01 -0.02 -0.05 -0.05 2 1 0.00 -0.03 0.01 0.06 0.25 -0.28 0.06 0.12 -0.02 3 1 0.04 0.00 -0.16 -0.13 0.02 0.61 0.01 0.01 0.24 4 1 0.03 -0.01 -0.09 -0.05 0.24 -0.20 0.06 0.12 -0.30 5 6 -0.05 0.01 0.01 -0.02 -0.09 -0.03 -0.02 -0.05 0.02 6 1 -0.02 0.00 0.05 -0.01 0.07 -0.19 0.02 -0.07 0.12 7 6 0.02 0.03 0.13 -0.08 0.01 0.04 0.09 0.09 0.01 8 6 0.00 0.00 -0.07 0.02 0.05 -0.01 0.00 -0.07 0.02 9 1 -0.06 0.44 0.12 -0.15 0.13 0.00 0.23 -0.16 0.00 10 1 0.14 -0.36 0.24 0.05 0.06 -0.03 0.20 -0.17 0.01 11 6 0.00 -0.01 -0.05 0.07 -0.03 -0.02 -0.12 0.04 0.02 12 1 -0.17 0.41 0.12 -0.14 0.10 0.02 0.24 -0.06 0.01 13 1 0.05 0.01 0.22 0.13 -0.30 0.09 -0.22 0.59 -0.09 14 1 0.20 -0.34 0.21 -0.05 -0.07 0.08 0.20 -0.01 -0.09 15 8 0.01 -0.02 -0.01 -0.01 0.09 0.10 -0.01 0.05 0.06 16 8 0.00 0.00 0.02 0.02 0.01 -0.11 0.01 0.01 -0.06 17 1 0.00 0.01 0.01 0.02 0.00 -0.03 0.01 0.00 -0.02 18 1 0.07 0.09 0.16 -0.21 0.01 0.02 0.26 0.06 0.03 19 8 0.00 -0.02 -0.01 -0.01 -0.01 0.00 0.02 -0.06 0.00 20 8 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.04 0.02 0.00 22 23 24 A A A Frequencies -- 1008.2033 1024.1902 1048.1801 Red. masses -- 4.9250 3.9402 3.0613 Frc consts -- 2.9495 2.4352 1.9817 IR Inten -- 19.7008 7.5135 6.5558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.11 -0.04 -0.11 0.06 -0.07 -0.01 -0.03 2 1 0.01 -0.06 0.14 0.07 0.14 0.07 0.05 0.01 0.28 3 1 0.14 0.02 -0.33 -0.04 -0.01 0.54 0.13 0.00 0.06 4 1 0.12 -0.05 -0.20 0.01 0.14 -0.20 0.13 0.02 -0.31 5 6 0.01 -0.01 0.09 0.01 0.00 -0.07 0.08 -0.02 0.03 6 1 0.09 -0.24 0.18 0.08 -0.06 -0.22 0.12 -0.27 0.15 7 6 0.08 -0.19 0.01 0.03 -0.07 0.03 0.00 0.12 -0.02 8 6 0.00 -0.10 0.01 0.08 -0.11 0.04 -0.17 0.17 -0.02 9 1 -0.15 0.00 0.04 -0.16 -0.11 0.02 -0.20 0.25 0.01 10 1 -0.31 0.01 0.07 0.22 -0.09 -0.07 -0.36 0.24 0.03 11 6 0.02 0.09 -0.01 -0.04 0.12 -0.05 0.08 -0.18 0.04 12 1 -0.23 0.10 -0.03 -0.23 0.29 0.01 0.19 -0.30 0.00 13 1 0.07 -0.29 0.01 0.01 -0.04 0.09 0.06 -0.11 -0.04 14 1 -0.27 0.20 0.02 -0.10 0.04 0.07 0.13 -0.16 -0.02 15 8 -0.04 -0.06 0.23 0.04 0.09 -0.19 0.00 0.03 -0.04 16 8 0.03 0.04 -0.20 -0.03 -0.03 0.17 -0.01 -0.01 0.03 17 1 0.04 -0.02 0.03 -0.03 0.04 -0.07 -0.01 0.01 -0.02 18 1 0.11 0.02 0.09 -0.26 -0.12 -0.04 0.16 0.07 -0.02 19 8 0.15 0.19 -0.03 0.17 0.09 -0.03 0.16 -0.05 0.00 20 8 -0.19 -0.04 0.02 -0.19 -0.03 0.03 -0.12 -0.01 0.01 25 26 27 A A A Frequencies -- 1062.0219 1062.6727 1124.0089 Red. masses -- 2.9043 1.5721 2.3083 Frc consts -- 1.9300 1.0460 1.7182 IR Inten -- 11.9741 1.5100 1.3360 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.06 0.06 -0.09 0.04 0.04 -0.05 0.01 -0.04 2 1 -0.10 -0.10 -0.30 0.01 -0.09 0.50 0.02 -0.01 0.19 3 1 -0.18 0.00 -0.21 0.19 0.01 -0.09 0.13 0.00 -0.06 4 1 -0.19 -0.10 0.54 0.15 -0.09 -0.18 0.11 -0.03 -0.22 5 6 -0.08 0.03 -0.06 0.11 0.01 -0.07 0.09 -0.04 0.06 6 1 -0.07 0.07 -0.36 0.09 -0.06 0.05 0.05 -0.16 0.12 7 6 -0.14 0.15 -0.01 -0.04 0.02 -0.04 -0.13 0.14 0.00 8 6 0.07 0.02 -0.01 0.04 0.02 0.06 0.02 -0.15 -0.06 9 1 0.20 -0.04 -0.03 -0.21 -0.09 -0.02 0.35 -0.04 0.02 10 1 0.23 -0.04 -0.04 0.39 0.02 -0.16 -0.22 -0.19 0.12 11 6 -0.01 0.01 0.00 -0.02 0.00 -0.05 0.06 0.12 0.01 12 1 0.04 0.03 0.01 -0.05 0.21 0.04 -0.22 0.00 -0.07 13 1 -0.02 0.09 0.00 -0.01 0.09 0.11 0.11 -0.35 -0.08 14 1 0.05 -0.01 -0.01 0.13 -0.19 0.07 -0.34 0.33 -0.01 15 8 -0.01 -0.07 0.07 -0.02 -0.03 0.06 -0.01 0.03 -0.02 16 8 0.01 0.01 -0.05 0.00 0.00 -0.04 0.00 0.00 0.01 17 1 0.01 -0.01 0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 18 1 -0.23 0.11 -0.03 -0.38 -0.19 -0.17 -0.11 0.26 0.06 19 8 0.19 -0.09 0.01 -0.01 -0.03 0.00 0.00 -0.09 0.03 20 8 -0.12 -0.03 0.02 0.01 0.02 0.00 0.03 0.02 -0.01 28 29 30 A A A Frequencies -- 1160.6345 1194.9688 1234.5451 Red. masses -- 1.3939 2.8741 1.7163 Frc consts -- 1.1063 2.4180 1.5412 IR Inten -- 8.3467 12.3537 8.7552 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.03 -0.01 -0.01 0.07 0.01 -0.04 0.04 2 1 -0.01 0.00 -0.28 0.00 0.02 0.05 0.02 0.04 -0.01 3 1 -0.11 -0.01 -0.05 -0.03 0.00 0.11 -0.05 -0.01 0.17 4 1 -0.07 0.03 0.13 -0.03 0.02 0.08 -0.06 0.05 0.07 5 6 -0.05 -0.02 0.05 -0.03 0.09 -0.14 0.00 0.11 -0.13 6 1 0.04 -0.35 0.72 -0.03 0.27 -0.29 0.09 -0.23 0.52 7 6 0.01 0.05 -0.09 0.21 0.16 -0.02 0.01 0.02 0.09 8 6 -0.01 -0.02 0.08 -0.12 -0.12 0.09 -0.01 -0.01 -0.10 9 1 -0.23 -0.11 0.02 -0.44 -0.04 0.10 0.01 0.25 0.01 10 1 0.09 0.08 -0.09 -0.21 0.03 -0.01 0.07 -0.23 0.08 11 6 0.01 0.01 -0.05 0.07 0.04 -0.04 0.01 0.01 0.08 12 1 -0.12 0.18 0.02 -0.26 0.12 -0.03 0.07 -0.26 -0.03 13 1 0.05 -0.07 0.11 0.12 -0.26 0.08 -0.03 -0.02 -0.16 14 1 -0.01 -0.10 0.08 -0.21 0.04 0.11 -0.08 0.22 -0.10 15 8 -0.01 0.03 -0.02 0.00 -0.07 0.03 -0.01 -0.04 0.02 16 8 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 17 1 0.00 0.02 0.01 0.00 -0.03 0.06 0.00 -0.02 0.10 18 1 -0.11 -0.01 -0.13 0.40 0.01 -0.06 -0.19 -0.45 -0.13 19 8 0.01 -0.02 0.02 -0.03 -0.07 -0.01 0.00 0.01 -0.02 20 8 0.00 0.00 -0.02 -0.01 0.02 0.01 0.00 -0.01 -0.01 31 32 33 A A A Frequencies -- 1271.7357 1301.6512 1330.5277 Red. masses -- 3.1840 1.3570 1.2760 Frc consts -- 3.0340 1.3546 1.3310 IR Inten -- 89.3592 1.7844 9.6074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 -0.05 0.00 0.01 0.02 0.00 -0.01 0.01 2 1 0.15 0.38 -0.18 -0.01 -0.06 0.09 0.02 0.01 0.06 3 1 0.05 -0.05 0.20 -0.02 0.02 0.09 -0.01 0.00 0.08 4 1 -0.05 0.31 -0.35 -0.03 -0.07 0.12 -0.03 0.01 0.04 5 6 0.04 0.31 0.19 0.01 -0.01 -0.12 0.00 0.04 -0.06 6 1 -0.15 0.11 -0.05 0.07 -0.13 0.20 0.01 -0.05 0.13 7 6 -0.06 0.01 -0.02 -0.02 0.00 0.08 0.05 -0.03 -0.02 8 6 0.03 0.01 0.03 0.00 0.01 0.03 0.09 -0.02 -0.03 9 1 0.23 -0.19 -0.03 0.57 -0.32 -0.05 -0.23 0.17 0.02 10 1 -0.22 0.19 -0.02 -0.45 0.26 0.03 -0.38 0.17 0.04 11 6 -0.01 -0.02 -0.06 -0.01 -0.01 -0.08 -0.04 -0.03 0.01 12 1 -0.03 0.16 0.02 -0.04 0.21 0.01 0.06 0.03 0.04 13 1 0.01 0.07 0.11 0.03 0.01 0.15 -0.08 0.17 -0.04 14 1 0.05 -0.14 0.05 0.07 -0.21 0.09 0.06 0.01 -0.07 15 8 0.00 -0.16 -0.02 0.00 0.02 0.02 0.00 -0.01 0.01 16 8 -0.01 0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.00 -0.02 0.18 0.00 -0.01 0.02 0.00 0.00 0.02 18 1 -0.08 -0.17 -0.09 0.18 -0.08 0.09 -0.40 0.66 0.20 19 8 0.01 -0.03 -0.01 0.00 0.02 -0.01 -0.01 -0.03 0.03 20 8 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1362.3953 1410.3192 1418.3997 Red. masses -- 1.3793 1.3949 1.1369 Frc consts -- 1.5084 1.6346 1.3476 IR Inten -- 7.7260 13.3833 47.6684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 0.01 0.01 -0.10 0.01 -0.01 -0.01 2 1 0.07 0.04 0.16 0.10 -0.11 0.36 0.03 0.00 0.06 3 1 0.00 0.02 0.20 -0.07 0.10 0.38 -0.05 0.00 0.03 4 1 -0.10 0.00 0.11 -0.19 -0.11 0.30 -0.06 0.05 0.03 5 6 0.02 0.07 -0.06 0.01 0.00 0.02 0.00 0.03 0.00 6 1 -0.02 -0.08 0.15 -0.03 -0.05 0.00 0.00 -0.02 0.03 7 6 -0.04 -0.08 -0.04 -0.10 0.02 -0.01 -0.02 0.00 0.00 8 6 -0.09 0.05 0.02 0.09 -0.05 0.01 0.01 -0.01 0.00 9 1 0.15 -0.14 -0.03 -0.36 0.19 0.07 -0.05 0.02 0.01 10 1 0.50 -0.23 -0.04 -0.10 0.14 -0.07 -0.01 0.02 -0.01 11 6 0.03 0.03 0.00 -0.03 0.01 0.01 -0.01 0.00 0.00 12 1 -0.03 -0.11 -0.05 0.11 -0.02 0.01 0.04 -0.01 0.00 13 1 0.06 -0.14 0.01 -0.03 0.00 0.01 0.00 -0.02 0.02 14 1 -0.03 -0.02 0.08 0.08 0.00 -0.04 0.02 -0.01 0.00 15 8 0.00 -0.02 0.01 0.01 0.00 -0.01 -0.05 -0.03 0.03 16 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.05 0.00 0.04 17 1 0.00 -0.01 0.06 -0.01 -0.04 0.17 0.05 0.21 -0.96 18 1 0.29 0.54 0.26 0.48 -0.16 -0.01 0.09 -0.02 0.01 19 8 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1420.3738 1430.9542 1484.4110 Red. masses -- 1.4491 1.2293 1.0477 Frc consts -- 1.7224 1.4830 1.3601 IR Inten -- 7.2489 5.0359 9.4879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.12 0.00 0.00 -0.01 -0.05 0.00 -0.02 2 1 -0.07 0.20 -0.35 0.01 0.01 0.02 0.06 0.37 -0.23 3 1 0.14 -0.13 -0.41 0.05 0.01 0.05 0.69 0.04 0.15 4 1 0.18 0.15 -0.30 0.00 -0.05 0.04 0.04 -0.44 0.26 5 6 0.02 0.01 -0.07 0.00 0.00 -0.01 -0.02 0.00 0.00 6 1 0.01 -0.11 0.10 0.00 -0.02 0.01 -0.02 0.00 0.01 7 6 -0.11 -0.01 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 8 6 0.07 -0.03 0.02 -0.01 0.01 0.00 -0.01 -0.01 0.00 9 1 -0.26 0.10 0.03 0.02 0.01 0.00 0.05 0.10 0.05 10 1 -0.01 0.06 -0.03 0.06 0.00 -0.02 0.03 0.06 -0.09 11 6 -0.02 0.00 0.00 0.08 -0.11 0.01 -0.01 0.00 0.00 12 1 0.10 0.02 0.03 -0.38 0.39 0.17 0.08 -0.02 0.00 13 1 -0.01 0.00 0.04 -0.07 0.54 -0.12 0.01 -0.04 0.07 14 1 0.03 0.03 -0.05 -0.41 0.33 -0.19 -0.01 0.00 0.00 15 8 0.00 0.01 0.00 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 1 0.00 -0.01 0.05 0.00 0.01 -0.03 0.00 0.01 -0.06 18 1 0.55 0.07 0.11 0.12 -0.01 0.02 -0.04 -0.01 -0.01 19 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1492.2188 1506.2771 1508.9462 Red. masses -- 1.0611 1.0413 1.0404 Frc consts -- 1.3921 1.3920 1.3957 IR Inten -- 1.2763 2.1357 8.7523 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 2 1 0.26 0.39 0.27 0.13 0.20 0.12 0.07 0.08 0.11 3 1 0.05 -0.10 -0.35 0.09 -0.03 -0.12 -0.02 -0.02 -0.08 4 1 -0.38 0.37 0.18 -0.17 0.11 0.12 -0.11 0.11 0.05 5 6 0.00 -0.04 -0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 6 1 0.02 0.01 -0.01 0.01 0.00 0.00 0.01 0.01 -0.01 7 6 0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 8 6 -0.01 -0.03 0.01 -0.01 0.03 0.00 -0.01 0.01 -0.02 9 1 0.15 0.22 0.12 -0.08 -0.27 -0.12 -0.05 -0.06 -0.06 10 1 0.04 0.17 -0.22 -0.04 -0.16 0.21 0.01 -0.12 0.09 11 6 0.01 0.01 0.00 -0.02 -0.02 0.02 -0.01 -0.02 -0.04 12 1 -0.14 -0.11 -0.06 0.08 0.39 0.19 0.53 0.06 0.05 13 1 -0.02 0.09 -0.07 0.00 -0.33 -0.20 0.11 0.05 0.63 14 1 -0.03 -0.09 0.12 0.35 0.21 -0.41 -0.40 0.20 -0.04 15 8 0.00 0.01 0.00 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 1 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.02 18 1 -0.04 -0.02 -0.01 0.00 -0.01 -0.01 -0.05 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1518.8533 1789.1206 3048.4753 Red. masses -- 1.0932 1.0443 1.0403 Frc consts -- 1.4858 1.9695 5.6963 IR Inten -- 7.5940 9.9778 11.2959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.01 0.04 2 1 0.08 0.16 0.04 0.00 0.00 -0.01 0.71 -0.30 -0.22 3 1 0.14 -0.01 -0.05 0.00 0.00 0.02 -0.01 0.41 -0.08 4 1 -0.09 0.01 0.10 0.00 -0.01 0.00 -0.32 -0.19 -0.22 5 6 0.00 -0.01 0.00 -0.04 0.01 0.02 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.92 0.38 0.09 0.00 0.00 0.00 7 6 -0.01 0.01 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 8 6 0.05 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.31 -0.41 -0.23 0.00 0.00 0.00 0.00 -0.02 0.05 10 1 -0.16 -0.27 0.43 0.00 0.00 0.00 -0.01 -0.02 -0.02 11 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.21 -0.27 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.22 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.12 -0.19 0.28 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.01 -0.01 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.04 -0.01 0.03 0.03 0.01 0.00 0.01 -0.02 19 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3055.7047 3065.2938 3083.0329 Red. masses -- 1.0361 1.0600 1.0857 Frc consts -- 5.7001 5.8683 6.0803 IR Inten -- 16.8490 15.1414 6.8303 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.04 0.02 0.01 -0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 4 1 0.00 0.00 0.00 0.02 0.01 0.02 0.01 0.01 0.01 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 0.01 -0.01 -0.03 0.07 8 6 0.00 0.00 0.00 0.03 0.06 -0.01 -0.01 -0.01 -0.03 9 1 0.00 0.02 -0.04 -0.06 -0.24 0.62 -0.01 -0.07 0.17 10 1 0.01 0.03 0.03 -0.27 -0.48 -0.47 0.11 0.20 0.18 11 6 -0.02 0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 12 1 -0.06 -0.23 0.57 0.00 -0.01 0.01 0.00 0.02 -0.05 13 1 0.49 0.09 -0.10 0.10 0.02 -0.02 -0.02 0.00 0.01 14 1 -0.20 -0.39 -0.39 0.00 0.00 0.00 -0.02 -0.03 -0.03 15 8 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.01 0.03 -0.09 0.11 0.35 -0.86 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 -- 3104.7487 3125.6109 3129.8394 Red. masses -- 1.1013 1.0951 1.1027 Frc consts -- 6.2545 6.3031 6.3645 IR Inten -- 6.0356 11.4568 34.0809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 0.03 -0.02 -0.01 0.01 0.00 2 1 0.00 0.00 0.00 0.50 -0.22 -0.17 0.07 -0.03 -0.02 3 1 0.00 0.00 0.00 -0.01 -0.47 0.10 0.00 -0.07 0.01 4 1 0.02 0.01 0.01 0.46 0.30 0.34 0.05 0.03 0.04 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 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 8 6 -0.01 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 0.04 9 1 -0.06 -0.24 0.57 0.00 -0.01 0.02 0.03 0.13 -0.31 10 1 0.20 0.36 0.33 0.01 0.02 0.02 -0.11 -0.21 -0.19 11 6 0.00 0.01 0.04 0.00 0.00 -0.01 0.01 0.01 0.08 12 1 0.03 0.13 -0.30 -0.01 -0.03 0.07 0.06 0.24 -0.56 13 1 0.03 0.01 0.01 0.01 0.00 0.00 0.04 0.01 0.01 14 1 -0.12 -0.23 -0.21 0.03 0.06 0.06 -0.21 -0.42 -0.39 15 8 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 -0.12 0.30 0.00 0.00 0.01 0.01 0.04 -0.09 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3135.3022 3157.2201 3813.0939 Red. masses -- 1.1021 1.1030 1.0684 Frc consts -- 6.3829 6.4781 9.1526 IR Inten -- 25.3896 3.7601 52.0056 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.09 -0.02 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 -0.06 0.01 0.01 0.00 0.00 0.00 3 1 0.00 0.01 0.00 -0.01 0.75 -0.16 0.00 0.00 0.00 4 1 -0.01 -0.01 -0.01 0.46 0.27 0.34 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 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.02 -0.06 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 0.03 0.05 0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 11 6 -0.08 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.12 -0.31 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.82 0.13 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.12 0.26 0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 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 -0.06 -0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.11 0.03 18 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 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 -- 1148.490281191.837391599.67081 X 0.98584 0.16627 0.02178 Y -0.16594 0.98600 -0.01652 Z -0.02422 0.01267 0.99963 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07542 0.07267 0.05414 Rotational constants (GHZ): 1.57140 1.51425 1.12820 1 imaginary frequencies ignored. Zero-point vibrational energy 421262.9 (Joules/Mol) 100.68426 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.39 154.97 223.21 258.88 270.69 (Kelvin) 289.53 337.39 356.15 404.08 410.65 508.86 593.19 707.63 814.39 872.54 981.62 1088.41 1206.09 1347.03 1367.68 1450.58 1473.58 1508.10 1528.01 1528.95 1617.20 1669.89 1719.29 1776.23 1829.74 1872.78 1914.33 1960.18 2029.13 2040.76 2043.60 2058.82 2135.73 2146.97 2167.19 2171.03 2185.29 2574.14 4386.07 4396.47 4410.27 4435.79 4467.04 4497.05 4503.14 4510.99 4542.53 5486.18 Zero-point correction= 0.160451 (Hartree/Particle) Thermal correction to Energy= 0.170962 Thermal correction to Enthalpy= 0.171906 Thermal correction to Gibbs Free Energy= 0.124384 Sum of electronic and zero-point Energies= -497.653666 Sum of electronic and thermal Energies= -497.643154 Sum of electronic and thermal Enthalpies= -497.642210 Sum of electronic and thermal Free Energies= -497.689732 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.280 37.680 100.018 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.172 Vibrational 105.503 31.719 28.854 Vibration 1 0.598 1.968 4.121 Vibration 2 0.606 1.943 3.310 Vibration 3 0.620 1.897 2.608 Vibration 4 0.629 1.867 2.329 Vibration 5 0.633 1.856 2.246 Vibration 6 0.638 1.838 2.122 Vibration 7 0.654 1.788 1.844 Vibration 8 0.661 1.767 1.748 Vibration 9 0.681 1.709 1.528 Vibration 10 0.683 1.701 1.501 Vibration 11 0.730 1.568 1.150 Vibration 12 0.776 1.444 0.919 Vibration 13 0.848 1.268 0.679 Vibration 14 0.922 1.105 0.512 Vibration 15 0.965 1.018 0.439 Q Log10(Q) Ln(Q) Total Bot 0.612832D-57 -57.212658 -131.737015 Total V=0 0.388443D+17 16.589328 38.198339 Vib (Bot) 0.937572D-71 -71.027995 -163.548003 Vib (Bot) 1 0.289756D+01 0.462032 1.063868 Vib (Bot) 2 0.190245D+01 0.279312 0.643141 Vib (Bot) 3 0.130505D+01 0.115626 0.266239 Vib (Bot) 4 0.111630D+01 0.047781 0.110019 Vib (Bot) 5 0.106453D+01 0.027156 0.062530 Vib (Bot) 6 0.990410D+00 -0.004185 -0.009636 Vib (Bot) 7 0.838245D+00 -0.076629 -0.176445 Vib (Bot) 8 0.789365D+00 -0.102722 -0.236526 Vib (Bot) 9 0.684256D+00 -0.164781 -0.379423 Vib (Bot) 10 0.671675D+00 -0.172841 -0.397981 Vib (Bot) 11 0.520413D+00 -0.283652 -0.653133 Vib (Bot) 12 0.428384D+00 -0.368167 -0.847736 Vib (Bot) 13 0.336586D+00 -0.472903 -1.088900 Vib (Bot) 14 0.272969D+00 -0.563886 -1.298396 Vib (Bot) 15 0.244586D+00 -0.611568 -1.408187 Vib (V=0) 0.594280D+03 2.773991 6.387350 Vib (V=0) 1 0.344038D+01 0.536606 1.235582 Vib (V=0) 2 0.246705D+01 0.392179 0.903025 Vib (V=0) 3 0.189755D+01 0.278193 0.640564 Vib (V=0) 4 0.172316D+01 0.236326 0.544161 Vib (V=0) 5 0.167610D+01 0.224300 0.516471 Vib (V=0) 6 0.160946D+01 0.206681 0.475902 Vib (V=0) 7 0.147604D+01 0.169098 0.389363 Vib (V=0) 8 0.143440D+01 0.156669 0.360744 Vib (V=0) 9 0.134747D+01 0.129519 0.298229 Vib (V=0) 10 0.133735D+01 0.126243 0.290686 Vib (V=0) 11 0.122169D+01 0.086959 0.200231 Vib (V=0) 12 0.115842D+01 0.063865 0.147054 Vib (V=0) 13 0.110274D+01 0.042471 0.097794 Vib (V=0) 14 0.106966D+01 0.029246 0.067341 Vib (V=0) 15 0.105662D+01 0.023918 0.055072 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.529705D+06 5.724034 13.180075 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002090 -0.000002246 0.000000805 2 1 0.000001102 0.000000194 0.000000365 3 1 -0.000000292 -0.000000677 -0.000000189 4 1 0.000000166 -0.000001273 0.000000123 5 6 0.000000582 0.000002222 0.000000340 6 1 -0.000000235 -0.000001249 0.000000749 7 6 0.000002223 -0.000002177 -0.000000425 8 6 -0.000000668 0.000001382 0.000000498 9 1 -0.000001228 -0.000001546 -0.000001557 10 1 -0.000000755 0.000001952 -0.000001361 11 6 -0.000000790 0.000000989 0.000000656 12 1 0.000000323 0.000001006 0.000000086 13 1 0.000000163 0.000001013 -0.000000138 14 1 -0.000001143 0.000000660 -0.000001459 15 8 0.000000298 -0.000002654 -0.000000347 16 8 0.000001516 0.000000554 -0.000000191 17 1 0.000000552 -0.000000162 0.000000773 18 1 0.000000332 -0.000001154 -0.000000643 19 8 -0.000000252 0.000000642 0.000001994 20 8 -0.000003986 0.000002524 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003986 RMS 0.000001250 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005915 RMS 0.000001496 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 --- -0.09609 0.00202 0.00249 0.00288 0.00407 Eigenvalues --- 0.00594 0.01077 0.01444 0.02918 0.03249 Eigenvalues --- 0.03626 0.03876 0.03975 0.04343 0.04477 Eigenvalues --- 0.04539 0.04586 0.05211 0.06139 0.06909 Eigenvalues --- 0.07091 0.10643 0.11220 0.11751 0.12280 Eigenvalues --- 0.12413 0.13228 0.14242 0.14573 0.14860 Eigenvalues --- 0.16251 0.17598 0.19321 0.20013 0.21877 Eigenvalues --- 0.25969 0.28086 0.28890 0.29999 0.30526 Eigenvalues --- 0.30977 0.32429 0.33513 0.33672 0.33953 Eigenvalues --- 0.34133 0.34316 0.34641 0.34751 0.34883 Eigenvalues --- 0.35044 0.35379 0.47062 0.52136 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 D24 1 -0.75024 0.57239 0.16670 -0.10174 0.08994 A35 A13 D5 D2 R6 1 0.07549 0.07215 -0.06930 -0.06403 -0.06300 Angle between quadratic step and forces= 72.47 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010527 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06438 0.00000 0.00000 0.00000 0.00000 2.06438 R2 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 R3 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R4 2.83366 0.00000 0.00000 0.00000 0.00000 2.83367 R5 2.50615 0.00000 0.00000 -0.00001 -0.00001 2.50615 R6 2.93481 0.00000 0.00000 0.00001 0.00001 2.93481 R7 2.59492 0.00000 0.00000 -0.00001 -0.00001 2.59491 R8 2.38411 0.00000 0.00000 0.00000 0.00000 2.38411 R9 2.86286 0.00000 0.00000 0.00001 0.00001 2.86287 R10 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 R11 2.67421 0.00000 0.00000 -0.00001 -0.00001 2.67420 R12 2.06162 0.00000 0.00000 0.00000 0.00000 2.06162 R13 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R14 2.88115 0.00000 0.00000 0.00000 0.00000 2.88115 R15 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R16 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R17 2.06023 0.00000 0.00000 0.00000 0.00000 2.06022 R18 2.68681 0.00000 0.00000 0.00001 0.00001 2.68682 R19 1.82161 0.00000 0.00000 0.00000 0.00000 1.82160 R20 2.63302 0.00000 0.00000 -0.00001 -0.00001 2.63301 A1 1.89699 0.00000 0.00000 0.00001 0.00001 1.89699 A2 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A3 1.93941 0.00000 0.00000 0.00001 0.00001 1.93942 A4 1.90373 0.00000 0.00000 0.00000 0.00000 1.90373 A5 1.90183 0.00000 0.00000 -0.00001 -0.00001 1.90182 A6 1.92935 0.00000 0.00000 0.00000 0.00000 1.92934 A7 1.90851 0.00000 0.00000 -0.00005 -0.00005 1.90845 A8 2.05286 0.00000 0.00000 0.00000 0.00000 2.05286 A9 1.88747 0.00000 0.00000 0.00001 0.00001 1.88748 A10 1.51312 0.00000 0.00000 -0.00001 -0.00001 1.51311 A11 2.00623 0.00000 0.00000 0.00003 0.00003 2.00627 A12 2.06813 0.00000 0.00000 0.00001 0.00001 2.06814 A13 2.33026 0.00000 0.00000 -0.00002 -0.00002 2.33025 A14 2.03741 0.00001 0.00000 0.00003 0.00003 2.03744 A15 1.87716 0.00000 0.00000 0.00000 0.00000 1.87717 A16 1.77039 0.00000 0.00000 -0.00002 -0.00002 1.77037 A17 1.94053 0.00000 0.00000 -0.00001 -0.00001 1.94053 A18 1.90793 0.00000 0.00000 0.00000 0.00000 1.90794 A19 1.92221 0.00000 0.00000 -0.00001 -0.00001 1.92220 A20 1.91270 0.00000 0.00000 0.00000 0.00000 1.91271 A21 1.87844 0.00000 0.00000 -0.00002 -0.00002 1.87842 A22 1.95563 0.00000 0.00000 0.00003 0.00003 1.95566 A23 1.86353 0.00000 0.00000 0.00000 0.00000 1.86353 A24 1.93142 0.00000 0.00000 0.00002 0.00002 1.93143 A25 1.91911 0.00000 0.00000 -0.00003 -0.00003 1.91908 A26 1.93821 0.00000 0.00000 0.00000 0.00000 1.93821 A27 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93005 A28 1.94899 0.00000 0.00000 0.00002 0.00002 1.94901 A29 1.88494 0.00000 0.00000 0.00000 0.00000 1.88494 A30 1.87541 0.00000 0.00000 0.00000 0.00000 1.87541 A31 1.88369 0.00000 0.00000 0.00000 0.00000 1.88368 A32 1.94028 0.00000 0.00000 0.00000 0.00000 1.94028 A33 1.77273 0.00000 0.00000 -0.00002 -0.00002 1.77272 A34 1.82310 0.00000 0.00000 -0.00002 -0.00002 1.82308 A35 1.62101 0.00000 0.00000 0.00001 0.00001 1.62101 D1 -2.94445 0.00000 0.00000 -0.00009 -0.00009 -2.94454 D2 -1.25862 0.00000 0.00000 -0.00013 -0.00013 -1.25875 D3 1.14241 0.00000 0.00000 -0.00010 -0.00010 1.14230 D4 -0.85469 0.00000 0.00000 -0.00008 -0.00008 -0.85477 D5 0.83115 0.00000 0.00000 -0.00012 -0.00012 0.83102 D6 -3.05102 0.00000 0.00000 -0.00010 -0.00010 -3.05111 D7 1.23722 0.00000 0.00000 -0.00009 -0.00009 1.23713 D8 2.92306 0.00000 0.00000 -0.00013 -0.00013 2.92293 D9 -0.95911 0.00000 0.00000 -0.00010 -0.00010 -0.95921 D10 1.80682 0.00000 0.00000 -0.00010 -0.00010 1.80672 D11 -0.25542 0.00000 0.00000 -0.00009 -0.00009 -0.25551 D12 -2.35005 0.00000 0.00000 -0.00010 -0.00010 -2.35015 D13 0.73738 0.00000 0.00000 0.00015 0.00015 0.73752 D14 2.93148 0.00000 0.00000 0.00017 0.00017 2.93165 D15 -1.33382 0.00000 0.00000 0.00014 0.00014 -1.33368 D16 2.65972 0.00000 0.00000 0.00008 0.00008 2.65980 D17 -1.42936 0.00000 0.00000 0.00010 0.00010 -1.42926 D18 0.58852 0.00000 0.00000 0.00008 0.00008 0.58860 D19 -1.58657 0.00000 0.00000 0.00012 0.00012 -1.58645 D20 0.60753 0.00000 0.00000 0.00014 0.00014 0.60767 D21 2.62542 0.00000 0.00000 0.00011 0.00011 2.62553 D22 3.09643 0.00000 0.00000 -0.00005 -0.00005 3.09637 D23 0.95876 0.00000 0.00000 -0.00002 -0.00002 0.95874 D24 -0.79323 0.00000 0.00000 -0.00003 -0.00003 -0.79326 D25 -0.21678 0.00000 0.00000 0.00006 0.00006 -0.21673 D26 -0.98107 0.00000 0.00000 -0.00010 -0.00010 -0.98117 D27 -3.00131 0.00000 0.00000 -0.00008 -0.00008 -3.00139 D28 1.16998 0.00000 0.00000 -0.00005 -0.00005 1.16993 D29 3.14008 0.00000 0.00000 -0.00012 -0.00012 3.13996 D30 1.11984 0.00000 0.00000 -0.00011 -0.00011 1.11973 D31 -0.99206 0.00000 0.00000 -0.00008 -0.00008 -0.99214 D32 1.01416 0.00000 0.00000 -0.00010 -0.00010 1.01406 D33 -1.00608 0.00000 0.00000 -0.00009 -0.00009 -1.00617 D34 -3.11797 0.00000 0.00000 -0.00006 -0.00006 -3.11803 D35 -0.83021 0.00000 0.00000 -0.00006 -0.00006 -0.83027 D36 -2.99208 0.00000 0.00000 -0.00009 -0.00009 -2.99218 D37 1.15418 0.00000 0.00000 -0.00007 -0.00007 1.15411 D38 1.00876 0.00000 0.00000 -0.00002 -0.00002 1.00874 D39 3.10111 0.00000 0.00000 -0.00003 -0.00003 3.10109 D40 -1.08418 0.00000 0.00000 -0.00002 -0.00002 -1.08421 D41 -3.13397 0.00000 0.00000 0.00002 0.00002 -3.13394 D42 -1.04161 0.00000 0.00000 0.00001 0.00001 -1.04160 D43 1.05628 0.00000 0.00000 0.00002 0.00002 1.05630 D44 -1.07948 0.00000 0.00000 0.00001 0.00001 -1.07947 D45 1.01288 0.00000 0.00000 0.00000 0.00000 1.01287 D46 3.11077 0.00000 0.00000 0.00000 0.00000 3.11077 D47 -1.68265 0.00000 0.00000 -0.00028 -0.00028 -1.68293 D48 0.62127 0.00000 0.00000 0.00002 0.00002 0.62129 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000549 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-1.557988D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4995 -DE/DX = 0.0 ! ! R5 R(5,6) 1.3262 -DE/DX = 0.0 ! ! R6 R(5,7) 1.553 -DE/DX = 0.0 ! ! R7 R(5,15) 1.3732 -DE/DX = 0.0 ! ! R8 R(6,20) 1.2616 -DE/DX = 0.0 ! ! R9 R(7,8) 1.515 -DE/DX = 0.0 ! ! R10 R(7,18) 1.0913 -DE/DX = 0.0 ! ! R11 R(7,19) 1.4151 -DE/DX = 0.0 ! ! R12 R(8,9) 1.091 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0912 -DE/DX = 0.0 ! ! R14 R(8,11) 1.5246 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0904 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0888 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0902 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4218 -DE/DX = 0.0 ! ! R19 R(16,17) 0.964 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3933 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6893 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4021 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.12 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.076 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.9667 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.5434 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.3494 -DE/DX = 0.0 ! ! A8 A(1,5,7) 117.6202 -DE/DX = 0.0 ! ! A9 A(1,5,15) 108.144 -DE/DX = 0.0 ! ! A10 A(6,5,7) 86.6953 -DE/DX = 0.0 ! ! A11 A(6,5,15) 114.9487 -DE/DX = 0.0 ! ! A12 A(7,5,15) 118.4952 -DE/DX = 0.0 ! ! A13 A(5,6,20) 133.5143 -DE/DX = 0.0 ! ! A14 A(5,7,8) 116.7349 -DE/DX = 0.0 ! ! A15 A(5,7,18) 107.5535 -DE/DX = 0.0 ! ! A16 A(5,7,19) 101.4358 -DE/DX = 0.0 ! ! A17 A(8,7,18) 111.1844 -DE/DX = 0.0 ! ! A18 A(8,7,19) 109.3166 -DE/DX = 0.0 ! ! A19 A(18,7,19) 110.1347 -DE/DX = 0.0 ! ! A20 A(7,8,9) 109.5898 -DE/DX = 0.0 ! ! A21 A(7,8,10) 107.6267 -DE/DX = 0.0 ! ! A22 A(7,8,11) 112.0496 -DE/DX = 0.0 ! ! A23 A(9,8,10) 106.7725 -DE/DX = 0.0 ! ! A24 A(9,8,11) 110.6621 -DE/DX = 0.0 ! ! A25 A(10,8,11) 109.9567 -DE/DX = 0.0 ! ! A26 A(8,11,12) 111.0514 -DE/DX = 0.0 ! ! A27 A(8,11,13) 110.5844 -DE/DX = 0.0 ! ! A28 A(8,11,14) 111.6689 -DE/DX = 0.0 ! ! A29 A(12,11,13) 107.9991 -DE/DX = 0.0 ! ! A30 A(12,11,14) 107.4532 -DE/DX = 0.0 ! ! A31 A(13,11,14) 107.9272 -DE/DX = 0.0 ! ! A32 A(5,15,16) 111.1698 -DE/DX = 0.0 ! ! A33 A(15,16,17) 101.5701 -DE/DX = 0.0 ! ! A34 A(7,19,20) 104.4557 -DE/DX = 0.0 ! ! A35 A(6,20,19) 92.877 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -168.7047 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -72.1134 -DE/DX = 0.0 ! ! D3 D(2,1,5,15) 65.4551 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -48.9701 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 47.6212 -DE/DX = 0.0 ! ! D6 D(3,1,5,15) -174.8103 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 70.8874 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 167.4788 -DE/DX = 0.0 ! ! D9 D(4,1,5,15) -54.9528 -DE/DX = 0.0 ! ! D10 D(1,5,6,20) 103.5233 -DE/DX = 0.0 ! ! D11 D(7,5,6,20) -14.6347 -DE/DX = 0.0 ! ! D12 D(15,5,6,20) -134.6478 -DE/DX = 0.0 ! ! D13 D(1,5,7,8) 42.2486 -DE/DX = 0.0 ! ! D14 D(1,5,7,18) 167.9614 -DE/DX = 0.0 ! ! D15 D(1,5,7,19) -76.4223 -DE/DX = 0.0 ! ! D16 D(6,5,7,8) 152.3909 -DE/DX = 0.0 ! ! D17 D(6,5,7,18) -81.8963 -DE/DX = 0.0 ! ! D18 D(6,5,7,19) 33.72 -DE/DX = 0.0 ! ! D19 D(15,5,7,8) -90.9037 -DE/DX = 0.0 ! ! D20 D(15,5,7,18) 34.8091 -DE/DX = 0.0 ! ! D21 D(15,5,7,19) 150.4254 -DE/DX = 0.0 ! ! D22 D(1,5,15,16) 177.4123 -DE/DX = 0.0 ! ! D23 D(6,5,15,16) 54.9326 -DE/DX = 0.0 ! ! D24 D(7,5,15,16) -45.4488 -DE/DX = 0.0 ! ! D25 D(5,6,20,19) -12.4207 -DE/DX = 0.0 ! ! D26 D(5,7,8,9) -56.2111 -DE/DX = 0.0 ! ! D27 D(5,7,8,10) -171.9625 -DE/DX = 0.0 ! ! D28 D(5,7,8,11) 67.0349 -DE/DX = 0.0 ! ! D29 D(18,7,8,9) 179.9134 -DE/DX = 0.0 ! ! D30 D(18,7,8,10) 64.162 -DE/DX = 0.0 ! ! D31 D(18,7,8,11) -56.8406 -DE/DX = 0.0 ! ! D32 D(19,7,8,9) 58.1072 -DE/DX = 0.0 ! ! D33 D(19,7,8,10) -57.6441 -DE/DX = 0.0 ! ! D34 D(19,7,8,11) -178.6467 -DE/DX = 0.0 ! ! D35 D(5,7,19,20) -47.5673 -DE/DX = 0.0 ! ! D36 D(8,7,19,20) -171.4338 -DE/DX = 0.0 ! ! D37 D(18,7,19,20) 66.1297 -DE/DX = 0.0 ! ! D38 D(7,8,11,12) 57.7975 -DE/DX = 0.0 ! ! D39 D(7,8,11,13) 177.6806 -DE/DX = 0.0 ! ! D40 D(7,8,11,14) -62.1192 -DE/DX = 0.0 ! ! D41 D(9,8,11,12) -179.563 -DE/DX = 0.0 ! ! D42 D(9,8,11,13) -59.6798 -DE/DX = 0.0 ! ! D43 D(9,8,11,14) 60.5204 -DE/DX = 0.0 ! ! D44 D(10,8,11,12) -61.8496 -DE/DX = 0.0 ! ! D45 D(10,8,11,13) 58.0336 -DE/DX = 0.0 ! ! D46 D(10,8,11,14) 178.2337 -DE/DX = 0.0 ! ! D47 D(5,15,16,17) -96.4085 -DE/DX = 0.0 ! ! D48 D(7,19,20,6) 35.5962 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE221\Freq\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\C,0.3851120769,0.0581707791,1.9719836637\H,-0.556899 4964,0.494304877,2.3122694888\H,0.3680047034,-1.010829859,2.175212986\ H,1.1976976963,0.5141272326,2.5341987394\C,0.5788671591,0.271467649,0. 500421967\H,1.5941186696,-0.4703668586,0.0788180885\C,-0.3099074595,-0 .5534977819,-0.4698489146\C,-1.772343525,-0.6951891086,-0.1006388504\H ,-1.8574001851,-1.1265845356,0.8977901746\H,-2.2198604595,-1.410954173 9,-0.7920988755\C,-2.5133861263,0.6350620584,-0.1768373161\H,-2.438910 8419,1.0682935683,-1.1746756776\H,-3.5689057277,0.4989625143,0.0529269 922\H,-2.107915153,1.3626153808,0.5266198452\O,0.7150083434,1.61965533 19,0.2780262757\O,0.9622214187,1.8910818491,-1.0955572423\H,1.92339173 78,1.9631238314,-1.108457304\H,-0.194596818,-0.1247894301,-1.466815115 \O,0.3130071013,-1.8227631808,-0.4103593345\O,1.6707118858,-1.55157014 35,-0.5667905912\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8141161\S 2=0.75949\S2-1=0.\S2A=0.750044\RMSD=5.001e-09\RMSF=1.250e-06\ZeroPoint =0.1604506\Thermal=0.1709618\Dipole=-0.3052124,0.8088818,0.4438221\Dip oleDeriv=0.0698222,0.060718,0.126237,-0.0541905,-0.0915106,-0.012989,- 0.013623,0.066225,-0.09974,-0.0534292,0.0683023,0.0721165,0.0642121,0. 0518147,-0.0112151,0.034395,-0.0315788,0.004507,0.0771608,-0.0099822,0 .0118974,-0.00719,-0.0297226,0.0416244,0.0252298,-0.0038193,0.0597982, -0.0212505,-0.0581447,-0.0856152,-0.0585106,0.0618048,-0.0451591,-0.04 35343,-0.0238748,0.0236673,0.1690536,-0.6006401,-0.371039,-0.032619,1. 3271558,0.121995,-0.1104607,0.1177008,0.4005999,0.0745992,0.2412428,0. 1620915,0.0399436,-0.563327,-0.3150803,0.0610736,-0.3843493,-0.0988164 ,0.4269418,0.0713262,0.0804081,0.0245793,0.0889541,-0.0982341,0.125154 5,-0.031703,0.1976099,0.0084986,0.0433513,0.0213849,-0.0469483,0.15567 74,0.0354456,-0.0454512,0.0533472,0.1439034,0.029857,0.0289907,-0.0057 001,0.0225771,0.0044973,0.0616083,0.0341724,0.0802189,-0.0930454,-0.02 84344,-0.0014412,-0.023331,-0.0466192,-0.0326534,-0.0649379,-0.0401257 ,-0.0993602,-0.006657,0.0530275,0.0080213,-0.0070935,-0.0030731,0.0264 037,-0.0107174,0.0202889,-0.0140438,0.0815266,0.0654164,-0.0045435,0.0 400872,0.0246711,0.0114392,0.0467812,-0.0050466,0.0810803,-0.0953078,- 0.1605062,0.0134944,0.0344706,-0.0163959,0.0543565,0.014952,0.0458255, 0.0070714,0.0701642,0.0504226,-0.0557506,-0.0666361,-0.0205424,-0.0334 036,-0.0605873,-0.0506528,-0.0751948,-0.0221391,-0.1682956,0.210451,-0 .0470068,-0.028223,-0.9264045,-0.0737461,-0.0627572,-0.1332705,-0.1063 105,-0.1308589,-0.2197914,0.143695,-0.0657446,-0.367233,0.0552128,0.07 57833,0.1498874,-0.3008148,0.1948507,0.0594403,-0.0551909,0.0553769,0. 3489636,-0.00337,-0.052326,0.0317965,0.2237415,-0.007377,0.00073,0.005 6262,0.0374136,0.0297338,0.0172781,-0.0260681,0.043877,-0.0872718,-0.3 399201,-0.5697,-0.3456336,0.0099204,-0.3797004,0.0121296,-0.0386526,-0 .0350934,-0.1967642,-0.3095786,0.713925,0.3092316,0.1013626,0.2631541, 0.2890093,0.0667752,0.2010834,-0.0986509\Polar=88.4373609,-3.3018297,9 3.2333975,-3.0574392,3.4069412,82.6467137\PG=C01 [X(C5H11O4)]\NImag=1\ \0.55596337,0.01318782,0.58599893,0.02039502,0.01185246,0.48720727,-0. 24137755,0.09155329,0.06622767,0.26214382,0.09066453,-0.08756471,-0.03 108564,-0.10033611,0.09125407,0.06991123,-0.03245690,-0.06907435,-0.07 622908,0.03538079,0.07707660,-0.04555517,-0.00362789,-0.00040383,0.001 30433,0.02750852,-0.00640679,0.04665243,-0.00407476,-0.31209525,0.0509 8294,-0.00114186,-0.01046038,0.00202782,0.00473861,0.33655847,0.000018 10,0.04761681,-0.05653624,-0.00124747,-0.01013618,0.00141739,-0.001735 63,-0.05610149,0.06232496,-0.20099676,-0.08703171,-0.10549933,-0.01951 987,-0.01235427,-0.01416655,0.00036768,0.00097235,0.00150346,0.2146550 0,-0.08696349,-0.09476614,-0.05793521,0.01050016,0.00559222,0.00779509 ,-0.02352701,-0.01022476,-0.01683927,0.09482723,0.09798426,-0.10410110 ,-0.05701202,-0.11672522,0.00754413,0.00512131,0.00550439,0.00639905,0 .00229796,0.00338062,0.11342382,0.06410009,0.12945361,-0.06221425,-0.0 0908066,0.01265904,-0.00348582,-0.00507907,0.02741905,-0.00284057,-0.0 0006505,0.00014697,0.00414635,0.00524964,-0.02411033,0.21960411,-0.011 61051,-0.07837833,0.01498580,0.00078419,0.00039871,-0.01373442,-0.0050 8670,-0.00447182,0.03492459,0.00340035,0.00089312,-0.01666584,0.072107 20,0.48406761,0.02096485,0.00125716,-0.20490733,0.00479898,0.00038948, -0.01528805,0.00090704,0.00115625,-0.00221605,0.00330107,0.00171464,-0 .01948191,0.00470108,-0.01058352,0.51731862,-0.00785315,0.00242901,0.0 0218720,0.00096174,-0.00042172,0.00106894,0.00012066,-0.00000528,0.000 39602,0.00054572,-0.00024681,-0.00101219,-0.00918757,-0.01556223,0.002 37356,0.09074863,0.00988407,-0.00243212,-0.00357949,-0.00133931,0.0010 7508,-0.00009583,-0.00060005,-0.00013553,0.00016878,0.00005460,0.00030 073,0.00149459,-0.09460047,0.05363323,0.03913478,0.07084138,-0.0669319 3,0.01932866,-0.00869688,-0.00898312,0.00005401,0.00070081,-0.00336508 ,0.00020027,0.00005983,-0.00010163,-0.00015684,-0.00001371,0.00134294, -0.04744040,0.04554463,-0.00861150,0.03370506,-0.07273098,0.00689774,0 .00125450,0.00450340,0.00062825,-0.00006107,0.00054187,0.00164500,0.00 025151,-0.00044850,-0.00060472,0.00009313,0.00002405,0.00144362,-0.067 31309,-0.03167684,-0.03846649,-0.03749209,0.02876977,0.00317385,0.5229 7619,0.00292380,0.00724375,-0.00104124,-0.00014975,0.00029320,0.000968 46,0.00029753,-0.00038941,0.00011505,-0.00013078,0.00006110,0.00355663 ,-0.02418367,-0.04262578,0.00402115,-0.00413138,-0.01459740,-0.0117542 7,0.01436548,0.43429173,-0.02232663,-0.01344681,-0.01773834,-0.0000604 6,0.00009743,0.00163105,-0.00003213,0.00049155,0.00003965,0.00168357,0 .00089402,-0.00499470,-0.02146850,-0.00914768,-0.11500103,-0.00810617, -0.00098305,0.00040439,-0.02968210,-0.09992509,0.56080214,0.00081786,0 .00013174,0.00026041,-0.00028368,0.00020838,-0.00040427,0.00020201,-0. 00019139,-0.00016086,-0.00011427,-0.00012064,0.00089886,-0.01891248,-0 .00486576,-0.00115737,-0.00168634,-0.00028670,-0.00058739,-0.17975854, -0.01591295,0.03326870,0.48253272,-0.00036177,-0.00004535,0.00009317,- 0.00025201,0.00030553,-0.00039497,0.00047880,-0.00019534,-0.00005722,- 0.00022305,-0.00011593,0.00036109,-0.01177150,-0.00408886,0.00217408,- 0.00442276,0.00615709,0.00269913,-0.03157355,-0.08080661,0.01020136,0. 02941122,0.52772077,-0.00044304,-0.00028023,0.00032634,-0.00023864,-0. 00070028,-0.00049344,-0.00060025,0.00003735,-0.00002942,0.00025415,0.0 0017683,-0.00010669,-0.01516552,-0.00302320,0.00535944,-0.00381627,0.0 0575899,0.00239894,0.03010480,0.00951792,-0.09392237,0.01762553,0.0014 3834,0.60169719,-0.00052784,-0.00080340,-0.00037487,-0.00026124,-0.000 38189,-0.00050115,-0.00064409,0.00015560,-0.00052218,0.00011259,0.0001 9738,-0.00004238,0.00142629,0.00030456,0.00091583,0.00022717,-0.000067 54,0.00012688,-0.00430372,-0.01411003,0.03384934,-0.05106838,-0.008041 03,0.01608287,0.05787856,-0.00023270,0.00024817,0.00003646,-0.00022767 ,-0.00074507,-0.00061690,-0.00014312,0.00014034,-0.00000356,0.00030679 ,-0.00005759,-0.00011725,-0.00028767,0.00004502,0.00113339,0.00021649, -0.00032410,-0.00019696,-0.00050959,-0.00326211,0.00386238,-0.00933679 ,-0.08649713,0.09092156,0.00790702,0.09481479,-0.00098259,-0.00045470, -0.00030420,-0.00049191,-0.00009244,-0.00024033,-0.00002558,-0.0002064 0,-0.00011253,-0.00025224,-0.00013903,0.00032570,-0.00060037,-0.000149 47,-0.00012584,0.00003411,-0.00033590,-0.00027258,0.00170919,0.0032363 5,-0.00870912,0.01850703,0.09208523,-0.27114268,-0.02010182,-0.1014779 2,0.29405896,-0.00017147,0.00010934,0.00055768,0.00010356,-0.00000548, -0.00000370,0.00000049,-0.00001240,0.00003149,0.00003888,0.00000236,-0 .00012761,-0.00198991,-0.00033272,0.00202241,-0.00193996,0.00290707,0. 00127597,-0.01851430,-0.02123970,-0.02280228,-0.09203646,-0.07196618,- 0.06940202,0.00090980,0.00225786,0.00183282,0.10337621,0.00019864,0.00 009780,0.00012586,0.00007836,-0.00012563,0.00003615,-0.00012352,0.0000 5690,-0.00002368,0.00006465,0.00001883,-0.00007406,-0.00002100,0.00040 596,0.00079724,0.00008659,-0.00001894,-0.00008706,-0.00210635,-0.00322 825,-0.00260948,-0.07178386,-0.15588398,-0.10791214,0.00578719,0.00875 081,0.00803947,0.07566796,0.17207340,-0.00012099,-0.00013667,-0.000068 59,-0.00004039,0.00029977,0.00029430,0.00018950,-0.00013883,0.00004287 ,-0.00018464,-0.00000370,0.00016334,0.00138168,-0.00017980,-0.00019386 ,0.00045583,-0.00065311,-0.00035170,0.00453139,0.00625118,0.00550461,- 0.06945363,-0.10844877,-0.15864185,-0.01243920,-0.01950535,-0.01876681 ,0.07504826,0.11889868,0.16711259,-0.00000495,0.00009143,0.00004167,-0 .00011110,-0.00011389,-0.00031543,-0.00011442,0.00001018,0.00001353,0. 00014307,-0.00003433,-0.00004455,-0.00012388,0.00041302,0.00026039,0.0 0085331,-0.00072304,-0.00034093,-0.01738519,0.03246153,-0.00242195,-0. 10578979,0.04917444,-0.00164352,0.00096896,-0.00170029,-0.00033439,0.0 0747696,-0.01100002,0.00124338,0.55959587,-0.00015131,-0.00056830,0.00 034851,-0.00020942,0.00030807,-0.00063760,0.00028627,-0.00007503,0.000 04114,0.00004686,-0.00006482,-0.00007305,-0.00173585,0.00233651,0.0005 9750,0.00025459,-0.00063786,-0.00039510,0.00665773,0.00238772,-0.00135 738,0.04799442,-0.17187078,0.00562374,0.00688584,-0.01200881,-0.000375 49,0.01291539,-0.02059643,0.00247698,0.04279759,0.50002696,-0.00025322 ,0.00021372,-0.00029248,-0.00016033,0.00023086,-0.00026684,0.00016030, -0.00016913,0.00008249,-0.00000276,-0.00011507,0.00004153,-0.00077469, 0.00097330,-0.00006460,0.00016602,-0.00033457,-0.00022967,0.00204650,- 0.00795164,-0.00036044,-0.00282656,0.00620873,-0.08110132,-0.01663714, 0.02732080,0.00095027,0.01231456,-0.01889844,0.00193210,-0.00550604,0. 00514320,0.57296489,0.00007549,0.00009179,-0.00006523,0.00001456,0.000 01154,0.00018360,-0.00004190,-0.00003234,0.00003780,-0.00004033,-0.000 00571,0.00003575,-0.00010368,0.00032549,-0.00013611,-0.00000536,-0.000 08535,-0.00006852,0.00091166,0.00050550,-0.00203327,0.00030806,0.00640 228,-0.01612021,-0.00127989,0.00313173,-0.00003121,0.00044433,-0.00073 389,0.00044245,-0.04966234,-0.00799133,0.01887810,0.04989190,0.0000653 5,-0.00006378,-0.00008948,0.00002873,-0.00010030,0.00012998,-0.0001398 7,0.00007793,-0.00003273,-0.00000103,0.00008080,-0.00002598,0.00009445 ,-0.00001516,-0.00017959,0.00002026,-0.00003680,0.00001240,-0.00124777 ,0.00053580,0.00099190,-0.00195509,-0.01246800,0.02841801,0.00343378,- 0.00473326,-0.00046400,-0.00087464,0.00080188,-0.00008827,-0.00763528, -0.08681166,0.09317794,0.00517347,0.09566865,0.00007100,-0.00005142,-0 .00008588,0.00004149,0.00001484,0.00026019,-0.00004230,-0.00000485,0.0 0002943,-0.00007821,0.00003772,0.00001789,0.00009271,0.00048078,-0.000 30625,-0.00002144,-0.00001821,-0.00001058,0.00045227,-0.00013064,0.000 26474,-0.00030488,0.00018002,0.00006584,0.00018449,-0.00007325,0.00146 162,-0.00018699,0.00039082,0.00064758,0.01790328,0.09428835,-0.2734626 5,-0.01989232,-0.10422179,0.29443581,0.00001960,-0.00004058,-0.0000158 8,-0.00002810,-0.00004077,0.00007550,-0.00004037,0.00001609,0.00002858 ,-0.00001340,-0.00000112,-0.00004159,0.00038087,-0.00000871,0.00018390 ,0.00008925,-0.00004516,-0.00000933,0.00126818,0.00342557,-0.00084098, -0.01418387,-0.00264990,0.00327058,0.00023276,-0.00006484,-0.00054668, 0.00070976,0.00004022,0.00037557,-0.30067846,-0.03601409,0.05553195,-0 .00079408,-0.00026681,-0.00000651,0.32526004,0.00002477,0.00012555,-0. 00003134,-0.00004845,-0.00002534,0.00015738,-0.00001793,0.00002327,-0. 00004813,-0.00002321,0.00001202,0.00004606,0.00039936,-0.00125436,-0.0 0012320,-0.00020848,0.00028958,0.00016575,0.00024893,-0.00583339,0.001 20567,0.03155524,0.00370071,-0.00737296,-0.00061806,0.00117246,0.00034 808,-0.00064850,0.00133449,-0.00041123,-0.03791546,-0.05160578,0.00813 964,-0.01192040,-0.00250891,0.00128507,0.03697802,0.05682788,0.0000361 3,0.00004164,-0.00001581,-0.00004434,-0.00005684,0.00014126,-0.0000538 3,0.00002411,0.00000104,-0.00001033,0.00001115,0.00000286,0.00037668,- 0.00022035,-0.00000514,-0.00003290,0.00006615,0.00001885,0.00012153,0. 00034902,0.00000046,-0.00280394,-0.00015943,-0.00054889,-0.00028028,-0 .00033866,0.00014803,0.00041157,-0.00006253,-0.00010608,0.05567523,0.0 0760175,-0.05978694,0.02980436,0.00351627,-0.00519745,-0.06084556,-0.0 0877022,0.05957781,-0.00028202,0.00010561,-0.00011428,0.00004624,0.000 12861,-0.00035336,0.00003176,-0.00003728,0.00002955,0.00002537,-0.0000 2774,0.00001421,-0.00094750,0.00115576,-0.00013091,0.00012480,-0.00020 498,-0.00010767,0.00116589,0.00009955,0.00086067,0.00675836,0.01164421 ,0.01256882,0.00049215,-0.00102156,-0.00013868,-0.00132384,0.00352424, -0.00004102,-0.08705632,-0.06702263,-0.06684526,0.00033206,0.00255686, 0.00245500,-0.01076968,-0.02010646,-0.02168910,0.09195752,0.00018347,- 0.00002078,-0.00020858,0.00013392,-0.00004485,0.00077502,-0.00020208,0 .00005839,-0.00002818,-0.00017762,0.00011612,0.00004821,0.00148933,-0. 00067615,-0.00057988,-0.00009542,0.00021167,0.00015643,-0.00151298,0.0 0039753,-0.00031744,-0.01116700,-0.01958516,-0.01938569,-0.00067821,0. 00090429,0.00034806,0.00374928,-0.00435720,0.00083926,-0.06572451,-0.1 6221410,-0.11333761,0.00562025,0.00906406,0.00829889,-0.00127913,-0.00 283251,-0.00194883,0.06991979,0.17861022,-0.00029296,0.00033470,-0.000 00575,-0.00014396,0.00004918,-0.00016986,-0.00005601,0.00002507,-0.000 05858,0.00003123,0.00000381,-0.00001581,0.00074910,-0.00141362,0.00022 251,-0.00015335,0.00040673,0.00021870,-0.00047932,-0.00036290,-0.00016 123,0.00207838,0.00240812,0.00198958,0.00056706,-0.00016468,0.00058715 ,-0.00029419,0.00097594,0.00115066,-0.06565951,-0.11361898,-0.16123323 ,-0.01214177,-0.02022818,-0.01861955,0.00277178,0.00615406,0.00507249, 0.07359502,0.12488440,0.17137530,-0.00164271,-0.00665825,0.00432933,0. 00018918,-0.00036584,0.00022184,-0.00014109,-0.00027226,0.00087125,0.0 0008606,0.00038522,-0.00077807,-0.03323866,-0.01771907,-0.00078859,0.0 0088772,0.02091580,0.00115870,0.00073750,-0.01997733,0.00048751,0.0003 3822,-0.00002461,0.00058308,-0.00016343,-0.00005751,0.00009164,-0.0002 4559,-0.00000105,-0.00028803,-0.00125368,0.00082636,0.00113094,0.00024 442,0.00013438,0.00014232,-0.00019861,-0.00055560,-0.00028196,-0.00061 221,-0.00069129,-0.00107671,0.08367928,-0.00181509,-0.00976215,0.01546 428,0.00042214,0.00067041,-0.00052310,0.00037241,0.00077177,-0.0015892 9,0.00009005,0.00001179,-0.00043676,-0.02983563,-0.26934752,-0.0224278 6,0.00492318,-0.03532319,-0.00342320,0.00290201,-0.03497196,0.01014937 ,0.00036363,0.00092987,-0.00104558,0.00002510,-0.00007268,-0.00020458, -0.00029807,-0.00005230,0.00003713,-0.00038173,-0.00081330,-0.00022432 ,-0.00024907,0.00003548,-0.00028868,-0.00005113,0.00074019,0.00013287, -0.00063541,0.00041920,0.00074241,0.04643265,0.39054158,0.00378447,0.0 4309118,-0.01875449,-0.00031124,0.00049797,0.00181448,0.00089871,0.000 99693,-0.00640087,-0.00002136,0.00105390,0.00156256,-0.00172346,0.0109 0030,-0.09052534,-0.00181637,-0.00212342,0.00099830,0.00853544,-0.0099 8115,0.01336293,0.00040320,0.00017353,-0.00096414,-0.00001046,-0.00006 876,0.00007882,-0.00026599,-0.00001447,0.00009243,-0.00028027,-0.00026 222,0.00026737,-0.00002892,0.00002935,-0.00010265,-0.00009306,0.000090 57,-0.00006814,0.00005245,0.00005181,0.00004333,-0.06623739,-0.0439974 7,0.37277842,0.00244705,-0.00364734,-0.00025614,0.00028738,0.00034534, -0.00110991,0.00090285,0.00027092,0.00092888,0.00014283,-0.00005028,0. 00074038,-0.00896325,0.00231107,0.00884089,0.00199400,-0.00219841,-0.0 0192001,-0.00052686,-0.00109282,0.00112636,0.00015329,0.00005547,0.000 30595,-0.00005451,0.00001578,0.00003377,0.00009702,-0.00000517,-0.0000 2880,-0.00004780,-0.00008487,-0.00018824,-0.00007641,-0.00003848,-0.00 008459,-0.00001844,0.00013431,0.00001069,0.00011559,0.00002041,0.00022 407,-0.05466449,-0.02359893,0.05909908,0.57999777,-0.00194115,-0.00754 894,-0.00120390,-0.00040447,-0.00020989,0.00059661,-0.00048238,0.00028 643,0.00225491,0.00033486,0.00006811,-0.00008498,-0.00356985,-0.005684 70,0.05125997,-0.00105426,0.00400342,0.00048703,-0.00353033,0.00015809 ,-0.00395792,0.00049243,-0.00078222,0.00110721,-0.00041154,0.00001686, 0.00016640,-0.00005214,0.00004096,-0.00004561,0.00007675,-0.00019301,- 0.00012036,-0.00001149,-0.00001970,-0.00008700,-0.00003306,0.00010321, 0.00003397,-0.00004475,-0.00000301,0.00012724,-0.00397856,-0.04929247, 0.00694195,0.05666304,0.06819341,0.00184626,0.00647603,0.00572537,0.00 027253,-0.00005786,-0.00039861,0.00085399,-0.00055825,-0.00220395,-0.0 0002608,-0.00038864,0.00095114,0.00242318,0.01576872,-0.02810335,0.000 39868,-0.00367990,-0.00030781,-0.00224314,-0.00258564,0.00112358,-0.00 010714,-0.00006706,-0.00008945,-0.00015892,-0.00019194,0.00007947,0.00 008034,-0.00001787,0.00005261,-0.00011439,0.00004406,0.00006494,0.0000 9521,0.00002389,0.00014836,-0.00002189,-0.00008532,0.00001071,-0.00002 901,0.00007892,-0.00020655,0.01329827,0.03894924,-0.24261296,-0.020965 14,-0.06647794,0.30051389,0.00019045,0.00097272,-0.00010478,-0.0000169 4,0.00001070,-0.00004797,0.00006986,0.00005360,-0.00032337,0.00002270, -0.00003798,0.00005388,0.00027557,-0.00464396,-0.00074626,-0.00035731, -0.00002306,0.00040963,-0.00055781,0.00022362,-0.00032407,-0.00008537, -0.00002690,-0.00006484,0.00001421,-0.00002498,-0.00001347,0.00001967, 0.00002041,0.00002042,0.00000001,0.00003088,-0.00012221,0.00002854,-0. 00000893,0.00006335,0.00004171,-0.00001313,0.00003312,-0.00004001,0.00 002838,0.00001386,0.00351494,0.00408760,-0.00123459,-0.52090734,-0.041 22678,0.00496958,0.51806370,0.00058757,-0.00082724,0.00015141,0.000099 67,0.00007413,-0.00030973,0.00004381,-0.00001604,0.00022399,-0.0000593 3,0.00002650,0.00002405,-0.00307548,0.00097306,0.00203738,-0.00027072, 0.00012578,0.00111651,-0.00058770,-0.00039548,-0.00005613,0.00004975,- 0.00001161,0.00013712,-0.00000460,-0.00000703,-0.00001307,0.00004597,0 .00000600,-0.00001872,0.00004555,0.00009347,-0.00003544,-0.00001587,-0 .00000652,0.00001824,0.00004752,-0.00002498,-0.00000435,-0.00002361,-0 .00001672,-0.00000928,-0.00924831,-0.00290311,0.00204061,-0.02841317,- 0.00421341,0.01055543,0.04007827,0.00773806,-0.00039776,0.00111655,-0. 00012465,-0.00013356,-0.00006264,0.00027389,-0.00024821,-0.00003756,-0 .00027130,-0.00003947,0.00002681,-0.00023990,0.00311616,-0.00197052,-0 .00192813,-0.00026961,0.00024479,0.00037229,-0.00007488,-0.00027425,-0 .00090697,0.00003156,-0.00001664,0.00007137,-0.00003575,-0.00001643,0. 00002913,-0.00001967,-0.00001083,-0.00000668,-0.00005002,0.00002538,-0 .00006808,0.00011177,0.00002540,0.00010415,-0.00002052,-0.00005478,0.0 0005322,-0.00002317,0.00001392,-0.00008844,0.04978268,0.01124917,-0.02 452479,-0.04865391,0.00478492,-0.03894815,-0.00299164,-0.01508095,0.06 578746,-0.00139882,-0.00244707,-0.00075864,0.00003875,-0.00014477,-0.0 0033563,-0.00011989,0.00018394,0.00029566,0.00016318,0.00005186,-0.000 88795,-0.00077713,0.00458540,-0.01955656,0.00165739,-0.00121272,-0.001 42717,-0.05710697,-0.01188923,0.03195975,-0.00436575,-0.01153059,0.029 54507,-0.00587644,-0.00065418,0.00141427,0.00106631,-0.00017780,-0.000 55161,0.00153416,-0.00115567,0.00059531,-0.00028266,0.00072793,-0.0006 2463,0.00019146,-0.00008552,-0.00037728,-0.00002620,0.00012926,-0.0000 4993,0.00143015,0.00047651,0.00034630,-0.00102217,-0.00131409,0.000734 75,-0.00009162,-0.00017150,-0.00005676,0.06289364,-0.00262739,-0.00240 051,-0.00113738,0.00002675,-0.00003594,0.00001973,0.00000170,-0.000047 70,0.00020190,0.00014433,0.00004600,-0.00119026,0.00077158,0.00726466, -0.01759258,0.00127898,0.00026196,0.00080983,-0.01064218,-0.07661630,0 .08398635,-0.00150914,0.00043018,0.00210888,0.00040244,0.00047260,-0.0 0013495,0.00004864,-0.00004382,0.00031087,0.00005476,0.00077590,-0.000 73911,0.00002818,0.00021057,0.00016433,-0.00003143,-0.00007313,-0.0001 0927,-0.00001100,-0.00003838,-0.00009550,0.00121014,0.00079287,0.00076 272,-0.00202002,-0.00303664,0.00002405,-0.00002306,0.00006317,0.000063 37,0.01044929,0.10065802,-0.00251674,-0.00251743,-0.00033311,0.0000696 6,-0.00003347,-0.00011259,0.00004949,0.00008327,0.00039395,0.00021496, 0.00013099,-0.00107921,-0.00079845,0.00563994,-0.02278065,0.00139347,- 0.00139969,-0.00117688,0.02634863,0.08690231,-0.27422245,0.00064611,0. 00241746,-0.00516811,0.00068596,0.00023371,0.00107529,0.00036791,0.000 20065,0.00057290,-0.00027346,-0.00017534,0.00026146,0.00051076,-0.0005 1017,0.00009947,-0.00005742,-0.00017068,0.00029159,-0.00000409,0.00006 082,-0.00001012,0.00137917,-0.00023195,-0.00166072,0.00125100,0.002936 83,0.00201499,0.00013357,0.00021278,0.00039206,-0.02739706,-0.09850212 ,0.29252510,0.00914194,-0.00418711,0.00076108,0.00065418,0.00080407,-0 .00354002,-0.00001977,0.00049586,-0.00085531,-0.00000011,-0.00017898,0 .00134335,-0.05448934,0.03017720,0.01125055,0.00487131,-0.07538129,-0. 03819636,-0.07068271,0.04055477,0.00092066,-0.02347505,0.04172379,0.00 256738,0.00177073,-0.00009988,-0.00045700,0.00392647,0.00065276,-0.000 67516,-0.00689294,-0.00306292,0.00127449,-0.00003807,-0.00015049,-0.00 001546,-0.00107339,0.00221216,0.00009112,-0.00023848,0.00045381,0.0005 9844,0.01299150,-0.01727712,-0.00107729,-0.00420340,0.00163181,-0.0012 6387,0.00043024,0.00106247,0.00049700,-0.00244122,0.00542246,-0.002095 88,0.35741073,0.00209223,-0.00059195,0.00069499,-0.00008870,-0.0001326 8,-0.00061728,0.00003126,0.00007845,-0.00060059,-0.00028604,0.00012484 ,0.00029263,-0.01198174,-0.06496679,-0.01271386,-0.01389171,-0.0246316 3,-0.00519099,0.00592376,-0.19099661,0.03617248,0.00655433,0.00321637, -0.00245793,-0.00032953,0.00096141,-0.00002711,-0.00043911,0.00054705, -0.00015472,-0.00221887,0.00031495,0.00065453,-0.00021303,0.00026057,- 0.00033959,-0.00036486,0.00064522,-0.00007475,-0.00004766,0.00016120,0 .00010371,-0.00031166,-0.00299787,-0.00940416,-0.00077584,0.00065900,- 0.00066623,0.00032032,0.00017173,-0.00029647,0.01317731,-0.03208141,0. 00397822,0.00945947,0.37330695,-0.00162409,0.00159304,-0.00071908,-0.0 0000992,-0.00030953,0.00057320,0.00001968,-0.00094859,0.00006899,0.000 20429,-0.00048729,0.00051090,0.00262768,-0.02973037,0.00570299,-0.0101 5104,-0.01069105,0.00377535,-0.00367528,0.02481436,-0.06769519,0.00516 640,-0.00848302,-0.00022252,-0.00041580,-0.00083668,0.00045356,-0.0004 4989,-0.00013013,0.00027388,0.00113896,0.00036364,-0.00041679,0.000282 99,-0.00034438,0.00024033,0.00018984,-0.00034438,0.00039401,-0.0000662 4,0.00019493,0.00003119,-0.00189918,-0.00493936,-0.00545217,0.00082428 ,0.00185461,0.00057448,0.00026012,0.00004461,0.00003841,-0.01359199,0. 03316439,0.00693383,-0.02350358,-0.01535160,0.08426916,-0.00788555,0.0 0434787,-0.00045436,-0.00059838,-0.00097974,0.00288869,-0.00038633,-0. 00061604,0.00114825,0.00014215,-0.00004382,-0.00075129,0.03875394,-0.0 2405775,0.00046176,-0.04455992,0.04339541,0.03082159,-0.07495622,0.017 96028,0.00594197,0.00064946,0.00395363,-0.00541391,0.00014632,0.000525 13,0.00035311,-0.00194791,-0.00016836,0.00013501,-0.00145146,-0.001267 84,0.00121828,0.00007370,0.00008317,-0.00014857,-0.00039523,0.00060842 ,-0.00014091,0.00024651,-0.00019965,-0.00028123,-0.01193851,0.01404692 ,-0.00001925,0.00434690,-0.00114403,-0.00004321,-0.00061518,-0.0001903 0,-0.00052425,0.00453383,-0.00297505,0.00009244,-0.22764261,-0.0066099 1,0.04467278,0.32348448,-0.01003406,0.00335135,0.00157637,0.00057053,- 0.00052662,0.00149970,0.00019167,0.00005931,-0.00008686,0.00004497,-0. 00010720,-0.00166243,0.11517610,-0.07850842,-0.04147249,-0.03973972,0. 07901095,0.05073678,0.01989879,0.00835437,-0.01625154,0.00036815,-0.01 010955,-0.00306794,0.00034692,0.00018101,-0.00014852,-0.00183494,0.000 17248,0.00067091,0.00232219,0.00121629,-0.00013705,-0.00003174,0.00002 837,0.00005637,0.00038418,-0.00081619,-0.00003170,0.00004843,-0.000153 81,-0.00032224,-0.01004320,0.01062337,-0.00077915,0.00210899,-0.002545 49,0.00285633,0.00020227,-0.00084975,0.00027077,0.00100163,0.00339790, 0.00074386,-0.03431284,-0.06404879,0.01056679,-0.04666834,0.05127043,- 0.00329662,0.00145978,0.00140968,0.00010285,-0.00024757,0.00042241,-0. 00007348,-0.00001798,0.00014918,-0.00017873,-0.00002311,-0.00061404,0. 05638840,-0.04239925,-0.01906453,-0.01679953,0.04935040,0.00698305,-0. 00551454,-0.00572560,0.00057829,-0.00108013,-0.00281316,0.00052216,-0. 00089248,0.00010004,0.00042609,-0.00039065,0.00037589,0.00029568,0.000 70802,0.00034091,0.00071799,0.00013476,-0.00014056,0.00000959,0.000071 71,-0.00018006,0.00001613,-0.00003294,0.00005552,-0.00012180,-0.002126 77,0.00260768,0.00006763,-0.00017862,-0.00057394,0.00161128,0.00001567 ,-0.00103446,-0.00001490,0.00072410,-0.00211527,0.00198321,0.05237586, 0.00599872,-0.02933453,-0.07995689,-0.00501798,0.03395743\\-0.00000209 ,0.00000225,-0.00000080,-0.00000110,-0.00000019,-0.00000037,0.00000029 ,0.00000068,0.00000019,-0.00000017,0.00000127,-0.00000012,-0.00000058, -0.00000222,-0.00000034,0.00000023,0.00000125,-0.00000075,-0.00000222, 0.00000218,0.00000042,0.00000067,-0.00000138,-0.00000050,0.00000123,0. 00000155,0.00000156,0.00000076,-0.00000195,0.00000136,0.00000079,-0.00 000099,-0.00000066,-0.00000032,-0.00000101,-0.00000009,-0.00000016,-0. 00000101,0.00000014,0.00000114,-0.00000066,0.00000146,-0.00000030,0.00 000265,0.00000035,-0.00000152,-0.00000055,0.00000019,-0.00000055,0.000 00016,-0.00000077,-0.00000033,0.00000115,0.00000064,0.00000025,-0.0000 0064,-0.00000199,0.00000399,-0.00000252,0.00000008\\\@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 3 days 11 hours 36 minutes 37.0 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 18:26:19 2017.