Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343587/Gau-36868.inp" -scrdir="/scratch/7343587/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 36886. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Aug-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-ts77.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 -0.45877 1.9625 -0.78922 1 -0.24587 1.59471 -1.79789 1 -1.53838 2.10621 -0.68388 1 0.02615 2.9361 -0.66671 6 0.0622 0.99797 0.26807 1 -0.16794 1.36247 1.27752 6 -0.37673 -0.4734 0.12075 1 -0.17606 -1.01737 1.04769 6 -1.81864 -0.72312 -0.31474 1 -1.9143 -1.7994 -0.5017 1 -2.01532 -0.22108 -1.26914 6 -2.84775 -0.29268 0.74152 1 -2.81972 0.78588 0.93573 1 -3.86072 -0.53963 0.40611 1 -2.6783 -0.80834 1.69463 8 1.51674 1.06636 0.09477 8 2.18216 0.19683 0.9369 1 2.00508 -0.88183 0.40763 8 0.5111 -1.06411 -0.89071 8 1.54293 -1.74225 -0.26699 Add virtual bond connecting atoms O17 and H18 Dist= 2.30D+00. Add virtual bond connecting atoms O20 and H18 Dist= 2.24D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0945 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0942 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0946 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.523 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0976 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5425 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4664 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0933 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5268 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4698 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0966 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0962 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5362 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0963 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0953 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0968 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3813 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.2145 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.187 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.9509 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4128 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.1254 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.03 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.7228 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.5162 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.8794 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 116.1334 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 103.1627 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.1776 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 107.5276 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 108.3883 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.9618 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 116.872 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 106.0934 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.4987 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 105.8196 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 107.9654 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 106.9505 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 110.0526 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.9977 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.5844 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.4989 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.4943 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.3548 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.2321 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.2385 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.4414 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.7375 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.6373 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 112.1121 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 102.8947 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 161.4837 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 109.7131 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 101.0291 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -179.0681 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -52.3156 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 66.0825 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -57.8421 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 68.9104 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -172.6915 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 61.1827 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -172.0648 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -53.6668 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -165.2567 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -39.6545 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 80.7484 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -38.1546 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 87.4476 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -152.1495 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 79.2508 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -155.1469 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -34.7441 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -177.0929 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 65.6683 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -53.4215 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 172.2938 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 56.8962 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -67.1465 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -61.873 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) -177.2706 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 58.6868 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) 52.8879 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -62.5097 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) 173.4477 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) 97.5475 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) -19.2638 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) -136.4304 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 63.1741 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -177.0262 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -57.7063 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -177.7298 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -57.9301 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 61.3899 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -60.6259 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 59.1738 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 178.4937 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 75.9952 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) -20.8201 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) 1.8248 calculate D2E/DX2 analytically ! ! D46 D(7,19,20,18) -56.3665 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 111 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.458769 1.962496 -0.789216 2 1 0 -0.245874 1.594710 -1.797892 3 1 0 -1.538377 2.106208 -0.683878 4 1 0 0.026152 2.936101 -0.666706 5 6 0 0.062201 0.997969 0.268066 6 1 0 -0.167941 1.362474 1.277523 7 6 0 -0.376731 -0.473395 0.120754 8 1 0 -0.176057 -1.017367 1.047693 9 6 0 -1.818638 -0.723119 -0.314744 10 1 0 -1.914297 -1.799400 -0.501697 11 1 0 -2.015320 -0.221075 -1.269145 12 6 0 -2.847749 -0.292678 0.741523 13 1 0 -2.819718 0.785878 0.935728 14 1 0 -3.860723 -0.539630 0.406113 15 1 0 -2.678298 -0.808341 1.694634 16 8 0 1.516740 1.066360 0.094766 17 8 0 2.182165 0.196828 0.936897 18 1 0 2.005081 -0.881825 0.407629 19 8 0 0.511097 -1.064105 -0.890710 20 8 0 1.542933 -1.742254 -0.266992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094540 0.000000 3 H 1.094213 1.781354 0.000000 4 H 1.094561 1.775643 1.771092 0.000000 5 C 1.523013 2.172370 2.167081 2.152081 0.000000 6 H 2.171639 3.085156 2.505659 2.508785 1.097649 7 C 2.601603 2.824072 2.941293 3.522367 1.542490 8 H 3.511943 3.863311 3.822430 4.313926 2.173974 9 C 3.047441 3.169487 2.867036 4.113030 2.615218 10 H 4.043895 3.997967 3.927885 5.120307 3.510606 11 H 2.724182 2.589901 2.446683 3.807663 2.857478 12 C 3.624389 4.096415 3.082349 4.546144 3.218344 13 H 3.151816 3.840776 2.451169 3.910272 2.965841 14 H 4.388933 4.741327 3.685353 5.323480 4.215756 15 H 4.332823 4.887645 3.930819 5.187564 3.578853 16 O 2.342460 2.639719 3.319836 2.509507 1.466422 17 O 3.615464 3.915165 4.484983 3.837128 2.362924 18 H 3.948817 4.008035 4.761914 4.432484 2.707007 19 O 3.179820 2.909516 3.780742 4.035715 2.407575 20 O 4.243195 4.083970 4.947618 4.934309 3.160329 6 7 8 9 10 6 H 0.000000 7 C 2.179936 0.000000 8 H 2.390927 1.093340 0.000000 9 C 3.099970 1.526799 2.154272 0.000000 10 H 4.026516 2.123639 2.456352 1.096578 0.000000 11 H 3.522209 2.163437 3.063447 1.096181 1.757923 12 C 3.195027 2.554201 2.785113 1.536245 2.164980 13 H 2.735180 2.866729 3.202057 2.200662 3.093483 14 H 4.244290 3.496286 3.770493 2.173342 2.489922 15 H 3.344893 2.808291 2.592959 2.187208 2.527799 16 O 2.079603 2.440646 2.848780 3.807188 4.510029 17 O 2.645327 2.768255 2.654761 4.291775 4.778648 18 H 3.242779 2.433545 2.277151 3.894591 4.126783 19 O 3.324246 1.469774 2.057127 2.423979 2.564084 20 O 3.866775 2.333551 2.282276 3.512987 3.465659 11 12 13 14 15 11 H 0.000000 12 C 2.177349 0.000000 13 H 2.553914 1.096259 0.000000 14 H 2.512664 1.095263 1.766679 0.000000 15 H 3.093284 1.096833 1.771291 1.769356 0.000000 16 O 3.999149 4.616713 4.426145 5.620787 4.865432 17 O 4.760267 5.057452 5.036449 6.110695 5.020820 18 H 4.405881 4.899851 5.132135 5.875777 4.857553 19 O 2.690111 3.813283 4.225239 4.590167 4.113594 20 O 3.997432 4.732490 5.183697 5.576636 4.747522 16 17 18 19 20 16 O 0.000000 17 O 1.381326 0.000000 18 H 2.032679 1.214486 0.000000 19 O 2.553696 2.778951 1.987687 0.000000 20 O 2.831937 2.370233 1.187027 1.383328 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 -0.458769 1.962496 -0.789216 2 1 0 -0.245874 1.594710 -1.797892 3 1 0 -1.538377 2.106208 -0.683878 4 1 0 0.026152 2.936101 -0.666706 5 6 0 0.062201 0.997969 0.268066 6 1 0 -0.167941 1.362474 1.277523 7 6 0 -0.376731 -0.473395 0.120754 8 1 0 -0.176057 -1.017367 1.047693 9 6 0 -1.818638 -0.723119 -0.314744 10 1 0 -1.914297 -1.799400 -0.501697 11 1 0 -2.015320 -0.221075 -1.269145 12 6 0 -2.847749 -0.292678 0.741523 13 1 0 -2.819718 0.785878 0.935728 14 1 0 -3.860723 -0.539630 0.406113 15 1 0 -2.678298 -0.808341 1.694634 16 8 0 1.516740 1.066360 0.094766 17 8 0 2.182165 0.196828 0.936897 18 1 0 2.005081 -0.881825 0.407629 19 8 0 0.511097 -1.064105 -0.890710 20 8 0 1.542933 -1.742254 -0.266992 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1502780 1.2737152 0.9757291 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 515.6489539908 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 = 515.6363861536 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 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -497.828731632 A.U. after 22 cycles NFock= 22 Conv=0.79D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7584, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.10191395D+03 **** Warning!!: The largest beta MO coefficient is 0.10425908D+03 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= 1.84D-01 1.11D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.57D-03 1.77D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.80D-04 3.76D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 6.57D-06 3.12D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 9.88D-08 3.46D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.64D-09 4.38D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.98D-11 3.61D-07. 46 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.35D-13 3.41D-08. 14 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.75D-14 7.44D-09. 14 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.66D-14 1.16D-08. 4 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 9.67D-15 4.73D-09. 4 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.40D-14 5.47D-09. 4 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 4.99D-14 1.27D-08. 4 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.27D-14 7.13D-09. 4 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 2.10D-14 5.91D-09. 2 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 5.03D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 495 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35584 -19.35310 -19.32744 -19.32224 -10.37079 Alpha occ. eigenvalues -- -10.36745 -10.31190 -10.30120 -10.30086 -1.27862 Alpha occ. eigenvalues -- -1.24780 -1.03364 -0.97715 -0.90810 -0.85908 Alpha occ. eigenvalues -- -0.80025 -0.74448 -0.68374 -0.67109 -0.62280 Alpha occ. eigenvalues -- -0.59812 -0.57801 -0.56831 -0.54777 -0.53757 Alpha occ. eigenvalues -- -0.52438 -0.50697 -0.49366 -0.48250 -0.47617 Alpha occ. eigenvalues -- -0.46571 -0.45697 -0.43547 -0.40516 -0.38457 Alpha occ. eigenvalues -- -0.37182 -0.35827 Alpha virt. eigenvalues -- 0.02475 0.03428 0.03484 0.04335 0.05386 Alpha virt. eigenvalues -- 0.05548 0.05858 0.06110 0.06462 0.08129 Alpha virt. eigenvalues -- 0.08422 0.09324 0.10033 0.10780 0.11078 Alpha virt. eigenvalues -- 0.11319 0.11582 0.12062 0.12155 0.12358 Alpha virt. eigenvalues -- 0.13144 0.13805 0.13984 0.14643 0.14856 Alpha virt. eigenvalues -- 0.15040 0.15481 0.15980 0.16502 0.17521 Alpha virt. eigenvalues -- 0.18324 0.18425 0.18551 0.19442 0.20900 Alpha virt. eigenvalues -- 0.21238 0.21410 0.21887 0.22601 0.23061 Alpha virt. eigenvalues -- 0.23395 0.23634 0.24245 0.24651 0.25139 Alpha virt. eigenvalues -- 0.25809 0.26462 0.26839 0.27313 0.27527 Alpha virt. eigenvalues -- 0.28308 0.28663 0.29330 0.30108 0.30772 Alpha virt. eigenvalues -- 0.31530 0.31626 0.31859 0.32132 0.33014 Alpha virt. eigenvalues -- 0.33333 0.33538 0.34117 0.34952 0.35503 Alpha virt. eigenvalues -- 0.35815 0.36340 0.37244 0.37417 0.37805 Alpha virt. eigenvalues -- 0.38174 0.38573 0.38612 0.39184 0.39808 Alpha virt. eigenvalues -- 0.40388 0.40621 0.41067 0.41249 0.41916 Alpha virt. eigenvalues -- 0.42086 0.43075 0.43574 0.44478 0.45186 Alpha virt. eigenvalues -- 0.45531 0.46027 0.46825 0.47281 0.47969 Alpha virt. eigenvalues -- 0.48474 0.48605 0.49345 0.49655 0.50616 Alpha virt. eigenvalues -- 0.50848 0.51397 0.51900 0.52244 0.52920 Alpha virt. eigenvalues -- 0.53515 0.53953 0.54201 0.54808 0.55302 Alpha virt. eigenvalues -- 0.56086 0.56904 0.57502 0.58248 0.58761 Alpha virt. eigenvalues -- 0.59365 0.59856 0.60143 0.60804 0.61699 Alpha virt. eigenvalues -- 0.61910 0.62470 0.63231 0.63430 0.64976 Alpha virt. eigenvalues -- 0.65248 0.66444 0.67154 0.67533 0.67718 Alpha virt. eigenvalues -- 0.69041 0.70787 0.71429 0.71739 0.73346 Alpha virt. eigenvalues -- 0.73724 0.74798 0.75056 0.76384 0.77055 Alpha virt. eigenvalues -- 0.77825 0.78700 0.78987 0.79780 0.79963 Alpha virt. eigenvalues -- 0.80204 0.80930 0.81748 0.82314 0.82980 Alpha virt. eigenvalues -- 0.83753 0.84584 0.84752 0.85696 0.85930 Alpha virt. eigenvalues -- 0.86827 0.87297 0.87888 0.88255 0.88571 Alpha virt. eigenvalues -- 0.89400 0.89829 0.90257 0.91567 0.91935 Alpha virt. eigenvalues -- 0.92360 0.93275 0.94635 0.95013 0.95366 Alpha virt. eigenvalues -- 0.96225 0.96777 0.97757 0.98517 0.98780 Alpha virt. eigenvalues -- 0.98991 1.00041 1.00176 1.01036 1.01915 Alpha virt. eigenvalues -- 1.02396 1.02740 1.03638 1.05057 1.05950 Alpha virt. eigenvalues -- 1.06549 1.07167 1.07907 1.08111 1.09231 Alpha virt. eigenvalues -- 1.09693 1.10623 1.11246 1.11936 1.12290 Alpha virt. eigenvalues -- 1.13633 1.13831 1.14058 1.15585 1.15768 Alpha virt. eigenvalues -- 1.16481 1.16789 1.17399 1.18267 1.18723 Alpha virt. eigenvalues -- 1.19262 1.20148 1.21804 1.21945 1.23116 Alpha virt. eigenvalues -- 1.23524 1.24789 1.25235 1.25703 1.27374 Alpha virt. eigenvalues -- 1.27599 1.28211 1.29454 1.30129 1.30997 Alpha virt. eigenvalues -- 1.31757 1.32932 1.34231 1.34751 1.35656 Alpha virt. eigenvalues -- 1.36474 1.37108 1.37822 1.38280 1.39332 Alpha virt. eigenvalues -- 1.41099 1.41224 1.41667 1.43519 1.43658 Alpha virt. eigenvalues -- 1.44058 1.45021 1.45583 1.46227 1.47284 Alpha virt. eigenvalues -- 1.47533 1.48649 1.49219 1.50898 1.52313 Alpha virt. eigenvalues -- 1.52898 1.53350 1.54175 1.54584 1.55031 Alpha virt. eigenvalues -- 1.55361 1.56328 1.57078 1.57671 1.58212 Alpha virt. eigenvalues -- 1.58606 1.59366 1.60092 1.60522 1.61577 Alpha virt. eigenvalues -- 1.62390 1.63233 1.64284 1.65432 1.65843 Alpha virt. eigenvalues -- 1.66265 1.66861 1.67381 1.68253 1.68934 Alpha virt. eigenvalues -- 1.69508 1.70130 1.71313 1.71914 1.72448 Alpha virt. eigenvalues -- 1.73744 1.73916 1.75083 1.75793 1.77536 Alpha virt. eigenvalues -- 1.78044 1.78350 1.79549 1.80223 1.81062 Alpha virt. eigenvalues -- 1.81439 1.82432 1.82965 1.84489 1.85858 Alpha virt. eigenvalues -- 1.86877 1.87904 1.88707 1.89015 1.89428 Alpha virt. eigenvalues -- 1.92397 1.92795 1.93527 1.93965 1.95317 Alpha virt. eigenvalues -- 1.96010 1.97655 1.98310 1.99691 2.00242 Alpha virt. eigenvalues -- 2.00775 2.02768 2.05184 2.05615 2.06618 Alpha virt. eigenvalues -- 2.07310 2.07511 2.10230 2.10696 2.11112 Alpha virt. eigenvalues -- 2.12741 2.13529 2.14429 2.15422 2.16572 Alpha virt. eigenvalues -- 2.18086 2.18936 2.19384 2.19819 2.21437 Alpha virt. eigenvalues -- 2.22817 2.23090 2.23970 2.25690 2.26663 Alpha virt. eigenvalues -- 2.27714 2.29205 2.30306 2.30927 2.31675 Alpha virt. eigenvalues -- 2.33352 2.34601 2.35359 2.36345 2.37025 Alpha virt. eigenvalues -- 2.38233 2.39034 2.41899 2.42918 2.43894 Alpha virt. eigenvalues -- 2.45580 2.46592 2.49013 2.49263 2.51391 Alpha virt. eigenvalues -- 2.54009 2.55627 2.57307 2.58227 2.59145 Alpha virt. eigenvalues -- 2.60195 2.62748 2.63639 2.66133 2.67580 Alpha virt. eigenvalues -- 2.69825 2.71851 2.73646 2.75344 2.76877 Alpha virt. eigenvalues -- 2.80506 2.81670 2.82324 2.84048 2.85855 Alpha virt. eigenvalues -- 2.87492 2.90057 2.91180 2.92442 2.94528 Alpha virt. eigenvalues -- 2.96465 2.99829 3.00445 3.03323 3.04961 Alpha virt. eigenvalues -- 3.06090 3.07496 3.08462 3.11192 3.13049 Alpha virt. eigenvalues -- 3.15003 3.17947 3.19578 3.20147 3.21963 Alpha virt. eigenvalues -- 3.23375 3.25096 3.25794 3.28189 3.28485 Alpha virt. eigenvalues -- 3.30755 3.31307 3.32554 3.33545 3.36314 Alpha virt. eigenvalues -- 3.37246 3.38388 3.39044 3.40486 3.42735 Alpha virt. eigenvalues -- 3.44172 3.45124 3.46484 3.47630 3.49098 Alpha virt. eigenvalues -- 3.49286 3.50357 3.52306 3.52754 3.54798 Alpha virt. eigenvalues -- 3.55776 3.58039 3.58619 3.59684 3.61030 Alpha virt. eigenvalues -- 3.63029 3.63717 3.65935 3.66116 3.68223 Alpha virt. eigenvalues -- 3.68501 3.69579 3.69942 3.72205 3.73329 Alpha virt. eigenvalues -- 3.74156 3.75214 3.77084 3.77981 3.78488 Alpha virt. eigenvalues -- 3.80372 3.81348 3.83665 3.85574 3.86117 Alpha virt. eigenvalues -- 3.87740 3.88671 3.92104 3.93569 3.93941 Alpha virt. eigenvalues -- 3.95075 3.96229 3.97534 3.99907 4.00644 Alpha virt. eigenvalues -- 4.01519 4.02345 4.03274 4.03625 4.04044 Alpha virt. eigenvalues -- 4.05014 4.05432 4.07420 4.08241 4.10337 Alpha virt. eigenvalues -- 4.12436 4.13684 4.14058 4.15656 4.17887 Alpha virt. eigenvalues -- 4.19564 4.20856 4.21979 4.23032 4.25650 Alpha virt. eigenvalues -- 4.27396 4.28354 4.29251 4.30034 4.32281 Alpha virt. eigenvalues -- 4.33603 4.36875 4.38859 4.39658 4.39857 Alpha virt. eigenvalues -- 4.42401 4.42491 4.44755 4.46727 4.47787 Alpha virt. eigenvalues -- 4.49166 4.51333 4.53516 4.54396 4.57768 Alpha virt. eigenvalues -- 4.59668 4.60274 4.61268 4.61935 4.63761 Alpha virt. eigenvalues -- 4.65362 4.66516 4.67347 4.69294 4.69875 Alpha virt. eigenvalues -- 4.71644 4.72374 4.74543 4.77454 4.78612 Alpha virt. eigenvalues -- 4.80319 4.80701 4.85726 4.86641 4.87984 Alpha virt. eigenvalues -- 4.88885 4.91944 4.93756 4.95415 4.96171 Alpha virt. eigenvalues -- 4.96466 4.97975 4.98264 5.00131 5.02055 Alpha virt. eigenvalues -- 5.03540 5.03896 5.05998 5.07957 5.09680 Alpha virt. eigenvalues -- 5.10931 5.12272 5.14852 5.15816 5.16791 Alpha virt. eigenvalues -- 5.17287 5.19227 5.20507 5.24006 5.25358 Alpha virt. eigenvalues -- 5.28846 5.31373 5.33430 5.33692 5.36245 Alpha virt. eigenvalues -- 5.39503 5.41226 5.42690 5.44494 5.45939 Alpha virt. eigenvalues -- 5.48573 5.51471 5.55380 5.56433 5.59235 Alpha virt. eigenvalues -- 5.60743 5.61232 5.64607 5.67979 5.69648 Alpha virt. eigenvalues -- 5.72426 5.73582 5.79474 5.81694 5.84862 Alpha virt. eigenvalues -- 5.90009 5.92571 5.92997 5.94250 5.96006 Alpha virt. eigenvalues -- 6.00346 6.02429 6.06200 6.07924 6.15250 Alpha virt. eigenvalues -- 6.18563 6.21762 6.25031 6.28452 6.30381 Alpha virt. eigenvalues -- 6.38332 6.42409 6.43465 6.44643 6.50207 Alpha virt. eigenvalues -- 6.51190 6.51997 6.54016 6.56289 6.56671 Alpha virt. eigenvalues -- 6.57521 6.60603 6.62591 6.66404 6.68285 Alpha virt. eigenvalues -- 6.70634 6.71939 6.74321 6.75181 6.82097 Alpha virt. eigenvalues -- 6.86221 6.89019 6.91158 6.93956 6.98402 Alpha virt. eigenvalues -- 6.98751 7.03348 7.03761 7.04390 7.06155 Alpha virt. eigenvalues -- 7.07992 7.10963 7.12580 7.16062 7.18375 Alpha virt. eigenvalues -- 7.23467 7.29920 7.35035 7.39649 7.44352 Alpha virt. eigenvalues -- 7.48885 7.51781 7.62106 7.74549 7.81201 Alpha virt. eigenvalues -- 7.86011 7.96850 8.04007 8.30192 8.40048 Alpha virt. eigenvalues -- 8.58004 13.98102 14.60746 14.74431 15.24712 Alpha virt. eigenvalues -- 17.01101 17.42231 17.63835 18.27966 18.86320 Beta occ. eigenvalues -- -19.35056 -19.34805 -19.31833 -19.31311 -10.37081 Beta occ. eigenvalues -- -10.36756 -10.31189 -10.30120 -10.30088 -1.26292 Beta occ. eigenvalues -- -1.23131 -1.01784 -0.95676 -0.90327 -0.85506 Beta occ. eigenvalues -- -0.79779 -0.74286 -0.67720 -0.65864 -0.61655 Beta occ. eigenvalues -- -0.58531 -0.57276 -0.54781 -0.54342 -0.53359 Beta occ. eigenvalues -- -0.50562 -0.49393 -0.48253 -0.47677 -0.46989 Beta occ. eigenvalues -- -0.45218 -0.45000 -0.43353 -0.39521 -0.36386 Beta occ. eigenvalues -- -0.33394 Beta virt. eigenvalues -- -0.09572 0.02468 0.03428 0.03471 0.04330 Beta virt. eigenvalues -- 0.05377 0.05540 0.05863 0.06102 0.06459 Beta virt. eigenvalues -- 0.08134 0.08421 0.09633 0.10090 0.10811 Beta virt. eigenvalues -- 0.11147 0.11398 0.11680 0.12144 0.12382 Beta virt. eigenvalues -- 0.12428 0.13221 0.13953 0.14030 0.14746 Beta virt. eigenvalues -- 0.15052 0.15136 0.15519 0.16020 0.16520 Beta virt. eigenvalues -- 0.17541 0.18308 0.18422 0.18770 0.19673 Beta virt. eigenvalues -- 0.20904 0.21333 0.21536 0.21954 0.22627 Beta virt. eigenvalues -- 0.23101 0.23515 0.23686 0.24267 0.24716 Beta virt. eigenvalues -- 0.25183 0.25868 0.26455 0.26927 0.27378 Beta virt. eigenvalues -- 0.27575 0.28333 0.28691 0.29370 0.30135 Beta virt. eigenvalues -- 0.30837 0.31586 0.31683 0.31904 0.32128 Beta virt. eigenvalues -- 0.33035 0.33427 0.33589 0.34162 0.35171 Beta virt. eigenvalues -- 0.35558 0.35924 0.36459 0.37265 0.37446 Beta virt. eigenvalues -- 0.37872 0.38244 0.38620 0.38650 0.39423 Beta virt. eigenvalues -- 0.39857 0.40448 0.40758 0.41126 0.41352 Beta virt. eigenvalues -- 0.41948 0.42132 0.43117 0.43873 0.44537 Beta virt. eigenvalues -- 0.45245 0.45535 0.46063 0.46836 0.47302 Beta virt. eigenvalues -- 0.48083 0.48572 0.48703 0.49433 0.49677 Beta virt. eigenvalues -- 0.50646 0.50876 0.51625 0.51956 0.52269 Beta virt. eigenvalues -- 0.52947 0.53516 0.54015 0.54232 0.54837 Beta virt. eigenvalues -- 0.55321 0.56101 0.56932 0.57603 0.58288 Beta virt. eigenvalues -- 0.58803 0.59464 0.59898 0.60190 0.60887 Beta virt. eigenvalues -- 0.61826 0.61985 0.62514 0.63280 0.63522 Beta virt. eigenvalues -- 0.65032 0.65278 0.66482 0.67250 0.67583 Beta virt. eigenvalues -- 0.67765 0.69072 0.70881 0.71470 0.71773 Beta virt. eigenvalues -- 0.73450 0.73768 0.74833 0.75077 0.76430 Beta virt. eigenvalues -- 0.77100 0.77845 0.78738 0.79033 0.79814 Beta virt. eigenvalues -- 0.80006 0.80324 0.80985 0.81784 0.82335 Beta virt. eigenvalues -- 0.83035 0.83841 0.84605 0.84794 0.85763 Beta virt. eigenvalues -- 0.85984 0.86866 0.87376 0.87922 0.88329 Beta virt. eigenvalues -- 0.88634 0.89444 0.89892 0.90288 0.91633 Beta virt. eigenvalues -- 0.91991 0.92399 0.93356 0.94691 0.95133 Beta virt. eigenvalues -- 0.95654 0.96324 0.96833 0.97823 0.98588 Beta virt. eigenvalues -- 0.98946 0.99151 1.00100 1.00245 1.01076 Beta virt. eigenvalues -- 1.01994 1.02578 1.02773 1.03707 1.05128 Beta virt. eigenvalues -- 1.06031 1.06571 1.07198 1.07948 1.08299 Beta virt. eigenvalues -- 1.09304 1.09751 1.10705 1.11344 1.11951 Beta virt. eigenvalues -- 1.12362 1.13686 1.13879 1.14124 1.15605 Beta virt. eigenvalues -- 1.15825 1.16566 1.16849 1.17429 1.18310 Beta virt. eigenvalues -- 1.18748 1.19335 1.20190 1.21863 1.22019 Beta virt. eigenvalues -- 1.23251 1.23540 1.25013 1.25313 1.25738 Beta virt. eigenvalues -- 1.27450 1.27630 1.28316 1.29488 1.30167 Beta virt. eigenvalues -- 1.31042 1.31808 1.32965 1.34347 1.34915 Beta virt. eigenvalues -- 1.35718 1.36533 1.37163 1.37875 1.38323 Beta virt. eigenvalues -- 1.39412 1.41165 1.41299 1.41785 1.43596 Beta virt. eigenvalues -- 1.43736 1.44111 1.45125 1.45719 1.46334 Beta virt. eigenvalues -- 1.47365 1.47640 1.48815 1.49307 1.50949 Beta virt. eigenvalues -- 1.52347 1.52996 1.53417 1.54277 1.54674 Beta virt. eigenvalues -- 1.55090 1.55413 1.56376 1.57150 1.57752 Beta virt. eigenvalues -- 1.58265 1.58668 1.59463 1.60144 1.60562 Beta virt. eigenvalues -- 1.61697 1.62447 1.63351 1.64358 1.65524 Beta virt. eigenvalues -- 1.65889 1.66331 1.66977 1.67430 1.68328 Beta virt. eigenvalues -- 1.68998 1.69592 1.70185 1.71431 1.72002 Beta virt. eigenvalues -- 1.72674 1.73874 1.74019 1.75206 1.75954 Beta virt. eigenvalues -- 1.77631 1.78124 1.78452 1.79786 1.80283 Beta virt. eigenvalues -- 1.81262 1.81651 1.82539 1.83189 1.84548 Beta virt. eigenvalues -- 1.85981 1.86950 1.87985 1.88783 1.89079 Beta virt. eigenvalues -- 1.89569 1.92483 1.92915 1.93623 1.94128 Beta virt. eigenvalues -- 1.95412 1.96081 1.97726 1.98432 1.99783 Beta virt. eigenvalues -- 2.00337 2.00925 2.02957 2.05262 2.05793 Beta virt. eigenvalues -- 2.06801 2.07534 2.07625 2.10397 2.10784 Beta virt. eigenvalues -- 2.11211 2.12982 2.13613 2.14549 2.15665 Beta virt. eigenvalues -- 2.16717 2.18207 2.19059 2.19768 2.19915 Beta virt. eigenvalues -- 2.21601 2.23205 2.23268 2.24259 2.25955 Beta virt. eigenvalues -- 2.26850 2.28038 2.29429 2.30546 2.31168 Beta virt. eigenvalues -- 2.31880 2.33650 2.34912 2.35627 2.36524 Beta virt. eigenvalues -- 2.37407 2.38519 2.39211 2.42299 2.43169 Beta virt. eigenvalues -- 2.44206 2.45903 2.46867 2.49209 2.49588 Beta virt. eigenvalues -- 2.51682 2.54231 2.55889 2.57617 2.58660 Beta virt. eigenvalues -- 2.59442 2.60594 2.63059 2.63919 2.66574 Beta virt. eigenvalues -- 2.68056 2.70128 2.72253 2.73908 2.75832 Beta virt. eigenvalues -- 2.77252 2.80846 2.82066 2.82599 2.84437 Beta virt. eigenvalues -- 2.86342 2.87768 2.90415 2.91574 2.92792 Beta virt. eigenvalues -- 2.94856 2.96769 3.00125 3.00795 3.03583 Beta virt. eigenvalues -- 3.05244 3.06382 3.07738 3.08803 3.11573 Beta virt. eigenvalues -- 3.13157 3.15447 3.18166 3.20158 3.20354 Beta virt. eigenvalues -- 3.22055 3.23705 3.25491 3.26017 3.28376 Beta virt. eigenvalues -- 3.28746 3.31007 3.31545 3.32777 3.33909 Beta virt. eigenvalues -- 3.36516 3.37504 3.38542 3.39171 3.40597 Beta virt. eigenvalues -- 3.42920 3.44416 3.45202 3.46549 3.47680 Beta virt. eigenvalues -- 3.49147 3.49427 3.50438 3.52422 3.52806 Beta virt. eigenvalues -- 3.54842 3.55860 3.58152 3.58710 3.59792 Beta virt. eigenvalues -- 3.61112 3.63095 3.63748 3.65977 3.66141 Beta virt. eigenvalues -- 3.68269 3.68578 3.69629 3.70000 3.72234 Beta virt. eigenvalues -- 3.73380 3.74181 3.75235 3.77151 3.78031 Beta virt. eigenvalues -- 3.78560 3.80414 3.81436 3.83717 3.85626 Beta virt. eigenvalues -- 3.86143 3.87776 3.88718 3.92120 3.93599 Beta virt. eigenvalues -- 3.93959 3.95126 3.96306 3.97563 3.99765 Beta virt. eigenvalues -- 4.00711 4.01545 4.02386 4.03315 4.03639 Beta virt. eigenvalues -- 4.04069 4.05064 4.05487 4.07518 4.08309 Beta virt. eigenvalues -- 4.10411 4.12491 4.13768 4.14211 4.15643 Beta virt. eigenvalues -- 4.17971 4.19747 4.20893 4.22044 4.23172 Beta virt. eigenvalues -- 4.25785 4.27447 4.28453 4.29610 4.30208 Beta virt. eigenvalues -- 4.32354 4.33719 4.37102 4.38915 4.39825 Beta virt. eigenvalues -- 4.39990 4.42438 4.42726 4.44909 4.46736 Beta virt. eigenvalues -- 4.47892 4.49297 4.51455 4.53629 4.54631 Beta virt. eigenvalues -- 4.57945 4.59840 4.60698 4.61396 4.62210 Beta virt. eigenvalues -- 4.63866 4.65439 4.66750 4.67754 4.69376 Beta virt. eigenvalues -- 4.69953 4.72040 4.72436 4.74689 4.77557 Beta virt. eigenvalues -- 4.79175 4.80392 4.80821 4.85702 4.86664 Beta virt. eigenvalues -- 4.88083 4.89072 4.92132 4.93867 4.95548 Beta virt. eigenvalues -- 4.96307 4.96532 4.98205 4.98366 5.00204 Beta virt. eigenvalues -- 5.02104 5.03593 5.04006 5.06064 5.08064 Beta virt. eigenvalues -- 5.09767 5.11057 5.12364 5.14891 5.16068 Beta virt. eigenvalues -- 5.16849 5.17330 5.19300 5.20553 5.24074 Beta virt. eigenvalues -- 5.25454 5.28884 5.31477 5.33526 5.33798 Beta virt. eigenvalues -- 5.36278 5.39530 5.41276 5.42815 5.44547 Beta virt. eigenvalues -- 5.45969 5.48596 5.51538 5.55464 5.56878 Beta virt. eigenvalues -- 5.59263 5.60924 5.61537 5.64802 5.69421 Beta virt. eigenvalues -- 5.69912 5.72685 5.73828 5.79785 5.81967 Beta virt. eigenvalues -- 5.85231 5.90060 5.92659 5.93111 5.94494 Beta virt. eigenvalues -- 5.96061 6.00437 6.02617 6.06529 6.08171 Beta virt. eigenvalues -- 6.16306 6.19911 6.22649 6.25847 6.29312 Beta virt. eigenvalues -- 6.30830 6.39035 6.43010 6.44189 6.46009 Beta virt. eigenvalues -- 6.50448 6.51763 6.53456 6.54476 6.56692 Beta virt. eigenvalues -- 6.56812 6.58770 6.61882 6.63190 6.67354 Beta virt. eigenvalues -- 6.69423 6.71428 6.72733 6.75214 6.76383 Beta virt. eigenvalues -- 6.83432 6.88042 6.91090 6.92137 6.95500 Beta virt. eigenvalues -- 6.99755 7.00762 7.04963 7.05554 7.05921 Beta virt. eigenvalues -- 7.06846 7.09498 7.12142 7.13997 7.17623 Beta virt. eigenvalues -- 7.20488 7.25261 7.31834 7.36750 7.41355 Beta virt. eigenvalues -- 7.46074 7.50443 7.53466 7.64116 7.75688 Beta virt. eigenvalues -- 7.82139 7.87495 7.98011 8.05817 8.30939 Beta virt. eigenvalues -- 8.40652 8.59658 13.99391 14.61927 14.75210 Beta virt. eigenvalues -- 15.25497 17.01109 17.42238 17.63837 18.27974 Beta virt. eigenvalues -- 18.86327 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.054980 0.323422 0.323750 0.531444 -0.262127 -0.112413 2 H 0.323422 0.409056 -0.003957 -0.016592 0.044314 0.001235 3 H 0.323750 -0.003957 0.388297 -0.027425 -0.006214 -0.008004 4 H 0.531444 -0.016592 -0.027425 0.495871 -0.088715 -0.043603 5 C -0.262127 0.044314 -0.006214 -0.088715 6.095122 0.349478 6 H -0.112413 0.001235 -0.008004 -0.043603 0.349478 0.646147 7 C 0.049117 -0.082109 0.023229 -0.006867 -0.258992 -0.105209 8 H 0.028297 0.005984 0.010019 -0.000223 -0.107273 -0.028957 9 C -0.052988 0.009699 -0.035841 0.001879 0.000814 0.052004 10 H 0.007319 0.000354 0.003666 -0.000406 0.010281 0.003065 11 H 0.005845 -0.007617 -0.013963 -0.000363 -0.082170 0.017570 12 C -0.005593 -0.000972 0.006129 -0.000627 -0.007274 -0.016377 13 H -0.000808 0.000273 0.005944 -0.001102 0.006838 0.001190 14 H -0.001784 -0.000658 -0.003086 0.000303 0.009855 -0.001272 15 H 0.000179 0.000040 0.000664 0.000215 -0.003304 -0.004659 16 O 0.038606 0.004171 -0.001095 0.018603 -0.163954 -0.046782 17 O -0.004292 -0.004899 0.000639 -0.001767 -0.081074 0.001831 18 H 0.002443 -0.001464 -0.000587 -0.000061 -0.023977 0.014136 19 O 0.020409 0.017301 0.002122 0.005077 0.142014 -0.006407 20 O -0.007242 -0.002572 -0.000274 -0.000572 0.068516 0.004127 7 8 9 10 11 12 1 C 0.049117 0.028297 -0.052988 0.007319 0.005845 -0.005593 2 H -0.082109 0.005984 0.009699 0.000354 -0.007617 -0.000972 3 H 0.023229 0.010019 -0.035841 0.003666 -0.013963 0.006129 4 H -0.006867 -0.000223 0.001879 -0.000406 -0.000363 -0.000627 5 C -0.258992 -0.107273 0.000814 0.010281 -0.082170 -0.007274 6 H -0.105209 -0.028957 0.052004 0.003065 0.017570 -0.016377 7 C 6.305779 0.237599 -0.347791 -0.109045 -0.117331 0.093459 8 H 0.237599 0.747909 -0.147787 -0.032735 -0.013057 0.014230 9 C -0.347791 -0.147787 5.985159 0.422372 0.558379 -0.042535 10 H -0.109045 -0.032735 0.422372 0.722164 -0.111672 -0.119809 11 H -0.117331 -0.013057 0.558379 -0.111672 0.687275 -0.057296 12 C 0.093459 0.014230 -0.042535 -0.119809 -0.057296 5.867371 13 H -0.025694 0.001054 0.014976 0.001981 -0.003182 0.331469 14 H 0.002158 -0.005788 -0.049593 -0.007897 -0.018703 0.458653 15 H 0.008163 -0.002473 0.003720 -0.013534 0.003463 0.420502 16 O 0.076325 0.003339 -0.010520 0.002704 0.002612 0.001885 17 O 0.035545 -0.030326 -0.006085 -0.001597 -0.001058 0.002748 18 H 0.008090 -0.007175 0.011321 -0.002217 0.001863 -0.000595 19 O -0.260983 -0.120217 0.037409 0.024433 0.024841 -0.004870 20 O -0.116184 -0.018567 -0.008482 -0.010190 -0.002076 0.002642 13 14 15 16 17 18 1 C -0.000808 -0.001784 0.000179 0.038606 -0.004292 0.002443 2 H 0.000273 -0.000658 0.000040 0.004171 -0.004899 -0.001464 3 H 0.005944 -0.003086 0.000664 -0.001095 0.000639 -0.000587 4 H -0.001102 0.000303 0.000215 0.018603 -0.001767 -0.000061 5 C 0.006838 0.009855 -0.003304 -0.163954 -0.081074 -0.023977 6 H 0.001190 -0.001272 -0.004659 -0.046782 0.001831 0.014136 7 C -0.025694 0.002158 0.008163 0.076325 0.035545 0.008090 8 H 0.001054 -0.005788 -0.002473 0.003339 -0.030326 -0.007175 9 C 0.014976 -0.049593 0.003720 -0.010520 -0.006085 0.011321 10 H 0.001981 -0.007897 -0.013534 0.002704 -0.001597 -0.002217 11 H -0.003182 -0.018703 0.003463 0.002612 -0.001058 0.001863 12 C 0.331469 0.458653 0.420502 0.001885 0.002748 -0.000595 13 H 0.365755 -0.014558 0.001644 0.000150 -0.000386 -0.000323 14 H -0.014558 0.389956 0.004074 -0.000608 0.000669 0.000341 15 H 0.001644 0.004074 0.363801 0.000217 0.000407 0.000008 16 O 0.000150 -0.000608 0.000217 8.635766 -0.233260 0.016768 17 O -0.000386 0.000669 0.000407 -0.233260 8.870098 0.058431 18 H -0.000323 0.000341 0.000008 0.016768 0.058431 0.457824 19 O 0.001979 -0.001944 0.000811 -0.025534 0.029514 0.017110 20 O -0.000095 0.000348 0.000294 0.013265 -0.183545 0.106815 19 20 1 C 0.020409 -0.007242 2 H 0.017301 -0.002572 3 H 0.002122 -0.000274 4 H 0.005077 -0.000572 5 C 0.142014 0.068516 6 H -0.006407 0.004127 7 C -0.260983 -0.116184 8 H -0.120217 -0.018567 9 C 0.037409 -0.008482 10 H 0.024433 -0.010190 11 H 0.024841 -0.002076 12 C -0.004870 0.002642 13 H 0.001979 -0.000095 14 H -0.001944 0.000348 15 H 0.000811 0.000294 16 O -0.025534 0.013265 17 O 0.029514 -0.183545 18 H 0.017110 0.106815 19 O 8.731472 -0.206319 20 O -0.206319 8.790211 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.001625 -0.001415 -0.000559 0.001400 -0.007801 0.000964 2 H -0.001415 0.003388 -0.000293 -0.000773 -0.003477 0.000116 3 H -0.000559 -0.000293 -0.001036 -0.000648 0.003348 0.001369 4 H 0.001400 -0.000773 -0.000648 0.002847 -0.005083 -0.000174 5 C -0.007801 -0.003477 0.003348 -0.005083 0.049593 0.007132 6 H 0.000964 0.000116 0.001369 -0.000174 0.007132 -0.006250 7 C 0.005000 0.002522 -0.004216 0.002025 -0.036966 0.003406 8 H 0.001015 0.000537 -0.000071 0.000134 -0.011295 -0.000417 9 C 0.001096 0.000739 0.001575 0.000266 -0.000987 -0.005322 10 H -0.001216 -0.000647 0.000280 -0.000010 0.010939 0.000058 11 H 0.000939 0.000309 -0.000213 0.000245 -0.002336 -0.000911 12 C 0.000020 -0.000173 0.000041 -0.000104 -0.000415 0.001248 13 H -0.000184 -0.000047 -0.000003 -0.000028 0.001543 0.000063 14 H 0.000084 -0.000026 0.000023 -0.000004 -0.000369 0.000107 15 H 0.000015 -0.000003 -0.000023 0.000004 0.000374 0.000123 16 O 0.001042 -0.001827 -0.000002 0.001398 0.007046 -0.006369 17 O 0.001606 0.000325 -0.000167 -0.000084 -0.012714 0.005046 18 H -0.000322 0.000230 -0.000004 -0.000019 0.001188 -0.002206 19 O 0.001826 0.001575 -0.000398 0.000457 -0.015316 0.000185 20 O -0.001323 -0.000776 0.000151 -0.000214 0.017760 0.001305 7 8 9 10 11 12 1 C 0.005000 0.001015 0.001096 -0.001216 0.000939 0.000020 2 H 0.002522 0.000537 0.000739 -0.000647 0.000309 -0.000173 3 H -0.004216 -0.000071 0.001575 0.000280 -0.000213 0.000041 4 H 0.002025 0.000134 0.000266 -0.000010 0.000245 -0.000104 5 C -0.036966 -0.011295 -0.000987 0.010939 -0.002336 -0.000415 6 H 0.003406 -0.000417 -0.005322 0.000058 -0.000911 0.001248 7 C 0.015452 0.006811 0.025661 -0.041893 0.019496 -0.000871 8 H 0.006811 0.019153 -0.001041 -0.008450 0.001906 -0.001465 9 C 0.025661 -0.001041 -0.017061 -0.000983 -0.007348 0.001810 10 H -0.041893 -0.008450 -0.000983 0.042348 -0.013474 -0.000353 11 H 0.019496 0.001906 -0.007348 -0.013474 0.001276 0.003794 12 C -0.000871 -0.001465 0.001810 -0.000353 0.003794 -0.002102 13 H -0.001950 -0.000188 -0.000046 0.001496 -0.001026 -0.000124 14 H -0.000706 -0.000045 0.002388 -0.001009 0.001281 -0.000685 15 H 0.000339 -0.000273 -0.000237 0.000055 0.000218 -0.000220 16 O -0.008871 -0.002378 0.002069 0.001471 -0.000759 -0.000083 17 O 0.008436 0.006322 0.001039 -0.001413 0.000793 -0.000176 18 H 0.001132 0.001620 -0.003704 -0.000710 -0.000053 -0.000128 19 O -0.009026 -0.004600 -0.003603 0.019522 -0.005248 0.000327 20 O -0.004218 -0.002826 0.004715 -0.002492 -0.000062 -0.000110 13 14 15 16 17 18 1 C -0.000184 0.000084 0.000015 0.001042 0.001606 -0.000322 2 H -0.000047 -0.000026 -0.000003 -0.001827 0.000325 0.000230 3 H -0.000003 0.000023 -0.000023 -0.000002 -0.000167 -0.000004 4 H -0.000028 -0.000004 0.000004 0.001398 -0.000084 -0.000019 5 C 0.001543 -0.000369 0.000374 0.007046 -0.012714 0.001188 6 H 0.000063 0.000107 0.000123 -0.006369 0.005046 -0.002206 7 C -0.001950 -0.000706 0.000339 -0.008871 0.008436 0.001132 8 H -0.000188 -0.000045 -0.000273 -0.002378 0.006322 0.001620 9 C -0.000046 0.002388 -0.000237 0.002069 0.001039 -0.003704 10 H 0.001496 -0.001009 0.000055 0.001471 -0.001413 -0.000710 11 H -0.001026 0.001281 0.000218 -0.000759 0.000793 -0.000053 12 C -0.000124 -0.000685 -0.000220 -0.000083 -0.000176 -0.000128 13 H 0.000538 0.000329 -0.000127 -0.000021 -0.000078 0.000042 14 H 0.000329 -0.001499 0.000060 0.000009 -0.000011 -0.000026 15 H -0.000127 0.000060 0.000073 -0.000010 -0.000074 -0.000018 16 O -0.000021 0.000009 -0.000010 0.252800 -0.065296 -0.006353 17 O -0.000078 -0.000011 -0.000074 -0.065296 0.442680 0.028105 18 H 0.000042 -0.000026 -0.000018 -0.006353 0.028105 -0.108675 19 O 0.000330 -0.000039 -0.000035 -0.022879 0.017863 -0.002312 20 O -0.000053 -0.000013 0.000004 0.023072 -0.067983 0.019987 19 20 1 C 0.001826 -0.001323 2 H 0.001575 -0.000776 3 H -0.000398 0.000151 4 H 0.000457 -0.000214 5 C -0.015316 0.017760 6 H 0.000185 0.001305 7 C -0.009026 -0.004218 8 H -0.004600 -0.002826 9 C -0.003603 0.004715 10 H 0.019522 -0.002492 11 H -0.005248 -0.000062 12 C 0.000327 -0.000110 13 H 0.000330 -0.000053 14 H -0.000039 -0.000013 15 H -0.000035 0.000004 16 O -0.022879 0.023072 17 O 0.017863 -0.067983 18 H -0.002312 0.019987 19 O 0.269609 -0.071023 20 O -0.071023 0.447376 Mulliken charges and spin densities: 1 2 1 C -0.938565 0.000562 2 H 0.304990 0.000284 3 H 0.335987 -0.000847 4 H 0.134929 0.001636 5 C 0.357840 0.002165 6 H 0.282901 -0.000526 7 C 0.590741 -0.018434 8 H 0.466149 0.004450 9 C -0.396113 0.001028 10 H 0.210762 0.003520 11 H 0.126638 -0.001173 12 C -0.943138 0.000230 13 H 0.312897 0.000468 14 H 0.239533 -0.000151 15 H 0.215769 0.000244 16 O -0.332657 0.174058 17 O -0.451594 0.364220 18 H 0.341248 -0.072226 19 O -0.428218 0.177216 20 O -0.430100 0.363276 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.162659 0.001635 5 C 0.640741 0.001639 7 C 1.056889 -0.013984 9 C -0.058713 0.003374 12 C -0.174939 0.000791 16 O -0.332657 0.174058 17 O -0.451594 0.364220 19 O -0.428218 0.177216 20 O -0.088852 0.291051 APT charges: 1 1 C -2.233640 2 H 0.499436 3 H 0.681349 4 H 0.634128 5 C 0.219219 6 H 0.686901 7 C -0.228217 8 H 0.649535 9 C -0.856612 10 H 0.615109 11 H 0.480449 12 C -2.244583 13 H 0.443994 14 H 1.012319 15 H 0.522430 16 O -0.139009 17 O -0.571071 18 H 0.575933 19 O -0.158393 20 O -0.589278 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.418726 5 C 0.906119 7 C 0.421319 9 C 0.238946 12 C -0.265839 16 O -0.139009 17 O -0.571071 19 O -0.158393 20 O -0.013345 Electronic spatial extent (au): = 1298.3123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3429 Y= 1.2203 Z= 0.7005 Tot= 4.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.9564 YY= -55.1183 ZZ= -55.5429 XY= 0.2473 XZ= 0.0009 YZ= -2.3133 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7505 YY= 1.0876 ZZ= 0.6629 XY= 0.2473 XZ= 0.0009 YZ= -2.3133 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6038 YYY= 4.4540 ZZZ= -0.6738 XYY= -0.2756 XXY= -7.2283 XXZ= -2.5396 XZZ= 3.1723 YZZ= -0.1799 YYZ= 2.3583 XYZ= -2.8556 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -928.1687 YYYY= -499.5812 ZZZZ= -207.1538 XXXY= -8.8836 XXXZ= 4.7169 YYYX= 7.2654 YYYZ= 2.6752 ZZZX= 3.2488 ZZZY= 1.9068 XXYY= -242.8895 XXZZ= -196.0289 YYZZ= -118.2530 XXYZ= -4.6336 YYXZ= 5.6924 ZZXY= -0.5784 N-N= 5.156363861536D+02 E-N=-2.197505100072D+03 KE= 4.946360437927D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 98.252 0.711 110.657 10.584 7.875 92.484 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00135 -1.52149 -0.54290 -0.50751 2 H(1) 0.00001 0.05332 0.01902 0.01778 3 H(1) -0.00028 -1.26492 -0.45135 -0.42193 4 H(1) 0.00014 0.63558 0.22679 0.21201 5 C(13) 0.00091 1.01832 0.36336 0.33967 6 H(1) 0.00006 0.26771 0.09553 0.08930 7 C(13) -0.00021 -0.23848 -0.08509 -0.07955 8 H(1) -0.00010 -0.45159 -0.16114 -0.15063 9 C(13) 0.00007 0.07913 0.02823 0.02639 10 H(1) 0.00030 1.33232 0.47540 0.44441 11 H(1) 0.00000 -0.01701 -0.00607 -0.00567 12 C(13) -0.00023 -0.25331 -0.09039 -0.08450 13 H(1) 0.00006 0.25743 0.09186 0.08587 14 H(1) -0.00005 -0.20383 -0.07273 -0.06799 15 H(1) 0.00000 -0.00924 -0.00330 -0.00308 16 O(17) 0.02515 -15.24285 -5.43903 -5.08447 17 O(17) -0.00907 5.49551 1.96093 1.83310 18 H(1) -0.02604 -116.40771 -41.53717 -38.82943 19 O(17) 0.02683 -16.26312 -5.80309 -5.42479 20 O(17) -0.00755 4.57867 1.63378 1.52728 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001986 0.001428 -0.003413 2 Atom -0.000488 0.000728 -0.000240 3 Atom 0.001641 0.000167 -0.001808 4 Atom -0.000555 0.002744 -0.002189 5 Atom 0.004185 0.004517 -0.008701 6 Atom 0.005427 -0.002391 -0.003036 7 Atom 0.007855 -0.003836 -0.004019 8 Atom 0.003421 -0.005073 0.001652 9 Atom 0.007127 -0.002562 -0.004565 10 Atom 0.005942 -0.002455 -0.003488 11 Atom 0.004325 -0.001953 -0.002371 12 Atom 0.002353 -0.001179 -0.001174 13 Atom 0.001911 -0.000818 -0.001093 14 Atom 0.001650 -0.000809 -0.000841 15 Atom 0.001736 -0.001190 -0.000547 16 Atom -0.438502 0.219027 0.219475 17 Atom -0.815671 0.358920 0.456751 18 Atom -0.072477 0.086196 -0.013719 19 Atom -0.022491 0.509155 -0.486664 20 Atom -0.212051 0.998376 -0.786324 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003366 0.002614 -0.001225 2 Atom -0.002589 0.003739 -0.002840 3 Atom -0.002380 0.000994 -0.000321 4 Atom -0.003688 0.001837 -0.001888 5 Atom -0.001550 -0.002140 0.003538 6 Atom -0.004125 -0.005205 0.002994 7 Atom -0.000539 -0.004431 0.001749 8 Atom 0.001939 -0.008066 0.002042 9 Atom -0.002815 -0.000688 0.000100 10 Atom 0.002240 -0.000299 0.000169 11 Atom -0.001666 0.001782 -0.000290 12 Atom -0.000862 -0.001218 0.000671 13 Atom -0.000747 -0.000712 0.000314 14 Atom -0.000075 -0.000310 0.000094 15 Atom 0.000127 -0.001387 0.000062 16 Atom 0.060074 0.042786 0.721997 17 Atom 0.115408 0.112520 1.232835 18 Atom 0.050676 0.042462 0.108355 19 Atom 0.684451 -0.012571 0.037589 20 Atom 1.067072 0.166709 0.285902 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0045 -0.601 -0.214 -0.200 -0.3885 -0.0303 0.9210 1 C(13) Bbb -0.0014 -0.192 -0.068 -0.064 0.5664 0.7805 0.2646 Bcc 0.0059 0.793 0.283 0.264 0.7268 -0.6245 0.2860 Baa -0.0041 -2.193 -0.782 -0.731 -0.7039 0.0395 0.7092 2 H(1) Bbb -0.0020 -1.071 -0.382 -0.357 0.4350 0.8133 0.3865 Bcc 0.0061 3.264 1.165 1.089 0.5614 -0.5806 0.5897 Baa -0.0022 -1.159 -0.414 -0.387 -0.4122 -0.3015 0.8598 3 H(1) Bbb -0.0014 -0.750 -0.268 -0.250 0.4388 0.7613 0.4773 Bcc 0.0036 1.909 0.681 0.637 0.7984 -0.5741 0.1815 Baa -0.0035 -1.851 -0.661 -0.617 -0.6887 -0.1967 0.6979 4 H(1) Bbb -0.0025 -1.327 -0.474 -0.443 0.4917 0.5808 0.6488 Bcc 0.0060 3.178 1.134 1.060 -0.5329 0.7900 -0.3033 Baa -0.0098 -1.315 -0.469 -0.439 0.1229 -0.2255 0.9665 5 C(13) Bbb 0.0028 0.379 0.135 0.127 0.7819 0.6217 0.0456 Bcc 0.0070 0.936 0.334 0.312 -0.6112 0.7501 0.2528 Baa -0.0060 -3.199 -1.141 -1.067 0.2286 -0.4538 0.8613 6 H(1) Bbb -0.0040 -2.109 -0.753 -0.703 0.5151 0.8071 0.2886 Bcc 0.0099 5.308 1.894 1.770 0.8261 -0.3776 -0.4182 Baa -0.0064 -0.857 -0.306 -0.286 0.2368 -0.5149 0.8239 7 C(13) Bbb -0.0030 -0.406 -0.145 -0.135 0.2323 0.8534 0.4666 Bcc 0.0094 1.263 0.451 0.421 0.9434 -0.0809 -0.3217 Baa -0.0082 -4.350 -1.552 -1.451 -0.4948 0.6748 -0.5476 8 H(1) Bbb -0.0025 -1.334 -0.476 -0.445 0.4470 0.7380 0.5055 Bcc 0.0107 5.683 2.028 1.896 0.7452 0.0053 -0.6668 Baa -0.0046 -0.618 -0.221 -0.206 0.0698 0.0473 0.9964 9 C(13) Bbb -0.0033 -0.445 -0.159 -0.148 0.2558 0.9646 -0.0637 Bcc 0.0079 1.063 0.379 0.355 0.9642 -0.2594 -0.0552 Baa -0.0036 -1.916 -0.684 -0.639 0.1142 -0.3626 0.9249 10 H(1) Bbb -0.0029 -1.557 -0.556 -0.519 -0.2147 0.9000 0.3793 Bcc 0.0065 3.473 1.239 1.158 0.9700 0.2419 -0.0249 Baa -0.0028 -1.518 -0.542 -0.506 -0.2846 -0.2286 0.9310 11 H(1) Bbb -0.0023 -1.240 -0.442 -0.414 0.1615 0.9458 0.2816 Bcc 0.0052 2.758 0.984 0.920 0.9450 -0.2305 0.2322 Baa -0.0019 -0.251 -0.090 -0.084 0.0936 -0.6305 0.7705 12 C(13) Bbb -0.0011 -0.150 -0.053 -0.050 0.3794 0.7381 0.5578 Bcc 0.0030 0.401 0.143 0.134 0.9205 -0.2401 -0.3083 Baa -0.0013 -0.703 -0.251 -0.235 0.1038 -0.4137 0.9045 13 H(1) Bbb -0.0010 -0.512 -0.183 -0.171 0.3182 0.8754 0.3639 Bcc 0.0023 1.215 0.434 0.405 0.9423 -0.2500 -0.2225 Baa -0.0009 -0.499 -0.178 -0.167 0.0822 -0.5624 0.8228 14 H(1) Bbb -0.0008 -0.403 -0.144 -0.134 0.0972 0.8262 0.5550 Bcc 0.0017 0.902 0.322 0.301 0.9919 -0.0344 -0.1226 Baa -0.0013 -0.698 -0.249 -0.233 -0.3235 0.6909 -0.6465 15 H(1) Bbb -0.0011 -0.580 -0.207 -0.193 0.2786 0.7225 0.6328 Bcc 0.0024 1.277 0.456 0.426 0.9043 0.0246 -0.4262 Baa -0.5051 36.550 13.042 12.192 -0.1907 0.7010 -0.6872 16 O(17) Bbb -0.4399 31.834 11.359 10.619 0.9802 0.0986 -0.1715 Bcc 0.9451 -68.385 -24.401 -22.811 0.0525 0.7063 0.7059 Baa -0.8313 60.153 21.464 20.065 0.7129 -0.5366 0.4514 17 O(17) Bbb -0.8209 59.396 21.194 19.812 0.6982 0.4835 -0.5280 Bcc 1.6522 -119.549 -42.658 -39.877 0.0651 0.6916 0.7194 Baa -0.0954 -50.899 -18.162 -16.978 0.8064 0.1205 -0.5790 18 H(1) Bbb -0.0777 -41.451 -14.791 -13.827 0.5321 -0.5753 0.6213 Bcc 0.1731 92.350 32.953 30.805 0.2583 0.8090 0.5280 Baa -0.5206 37.674 13.443 12.567 0.5949 -0.4204 0.6851 19 O(17) Bbb -0.4573 33.092 11.808 11.038 -0.5723 0.3769 0.7283 Bcc 0.9780 -70.766 -25.251 -23.605 0.5644 0.8253 0.0163 Baa -0.8336 60.319 21.523 20.120 0.8666 -0.4956 -0.0586 20 O(17) Bbb -0.8310 60.131 21.456 20.058 -0.0162 -0.1452 0.9893 Bcc 1.6646 -120.450 -42.979 -40.178 0.4988 0.8563 0.1338 --------------------------------------------------------------------------------- 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 -0.000035348 -0.000866395 0.000966889 2 1 -0.000624190 0.000436734 0.003619124 3 1 0.003421471 -0.001141017 0.000057613 4 1 -0.001624545 -0.003740707 -0.000093587 5 6 0.005889143 -0.000065755 -0.001167297 6 1 -0.000059787 -0.001407714 -0.003065147 7 6 0.003457583 -0.002872708 -0.005034731 8 1 -0.000649506 0.002039234 -0.002111225 9 6 0.000322773 0.000479487 0.000931545 10 1 0.000572970 0.003999818 0.000956052 11 1 0.000963759 -0.001076012 0.003310610 12 6 0.000636148 -0.000160740 -0.000619641 13 1 0.000697736 -0.003451550 -0.001081822 14 1 0.004056841 0.000919148 0.001044106 15 1 -0.000017146 0.001806456 -0.003684612 16 8 0.000283028 -0.013239081 0.011118103 17 8 -0.011552673 0.006606939 -0.014509051 18 1 -0.002011687 0.000343018 -0.000882238 19 8 0.007903580 -0.003490225 0.013828839 20 8 -0.011630149 0.014881069 -0.003583529 ------------------------------------------------------------------- Cartesian Forces: Max 0.014881069 RMS 0.005091034 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019682809 RMS 0.003851272 Search for a saddle point. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.16861 0.00160 0.00204 0.00252 0.00317 Eigenvalues --- 0.00530 0.02156 0.03257 0.03414 0.03437 Eigenvalues --- 0.03756 0.03859 0.04418 0.04452 0.04465 Eigenvalues --- 0.04570 0.05131 0.05516 0.06943 0.07143 Eigenvalues --- 0.07332 0.08774 0.10382 0.11102 0.11955 Eigenvalues --- 0.12270 0.13090 0.14113 0.14287 0.15693 Eigenvalues --- 0.15802 0.16691 0.19400 0.21194 0.21709 Eigenvalues --- 0.23426 0.23758 0.24259 0.25599 0.27984 Eigenvalues --- 0.28489 0.29579 0.30912 0.32494 0.32720 Eigenvalues --- 0.32731 0.32871 0.33270 0.33352 0.33467 Eigenvalues --- 0.33633 0.33689 0.33975 0.39666 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 0.64901 -0.64860 0.25331 -0.24265 0.07858 R10 D46 A32 D43 A31 1 -0.07279 -0.06644 0.05599 -0.05474 0.03800 RFO step: Lambda0=1.218296679D-06 Lambda=-4.65257941D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04115546 RMS(Int)= 0.00031534 Iteration 2 RMS(Cart)= 0.00052254 RMS(Int)= 0.00004702 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00004702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06838 -0.00360 0.00000 -0.01011 -0.01011 2.05828 R2 2.06776 -0.00352 0.00000 -0.01107 -0.01107 2.05670 R3 2.06842 -0.00406 0.00000 -0.01173 -0.01173 2.05669 R4 2.87808 -0.00691 0.00000 -0.01908 -0.01908 2.85900 R5 2.07426 -0.00327 0.00000 -0.00831 -0.00831 2.06595 R6 2.91488 -0.00830 0.00000 -0.01526 -0.01530 2.89958 R7 2.77114 -0.01026 0.00000 -0.03586 -0.03588 2.73525 R8 2.06611 -0.00292 0.00000 -0.00730 -0.00730 2.05881 R9 2.88523 -0.00749 0.00000 -0.02172 -0.02172 2.86351 R10 2.77747 -0.01065 0.00000 -0.03935 -0.03936 2.73811 R11 2.07223 -0.00414 0.00000 -0.01194 -0.01194 2.06029 R12 2.07148 -0.00355 0.00000 -0.01037 -0.01037 2.06112 R13 2.90308 -0.00683 0.00000 -0.02102 -0.02102 2.88206 R14 2.07163 -0.00357 0.00000 -0.01029 -0.01029 2.06134 R15 2.06975 -0.00428 0.00000 -0.01271 -0.01271 2.05704 R16 2.07271 -0.00405 0.00000 -0.01165 -0.01165 2.06107 R17 2.61033 -0.01968 0.00000 -0.05447 -0.05446 2.55587 R18 2.29505 -0.00662 0.00000 -0.03124 -0.03120 2.26384 R19 2.24316 -0.00740 0.00000 -0.02747 -0.02743 2.21573 R20 2.61411 -0.01906 0.00000 -0.05198 -0.05198 2.56213 A1 1.90155 0.00065 0.00000 0.00044 0.00043 1.90198 A2 1.89216 0.00070 0.00000 0.00308 0.00308 1.89524 A3 1.93950 -0.00090 0.00000 -0.00537 -0.00538 1.93413 A4 1.88548 0.00064 0.00000 0.00224 0.00224 1.88772 A5 1.93248 -0.00085 0.00000 -0.00107 -0.00108 1.93140 A6 1.91142 -0.00017 0.00000 0.00098 0.00098 1.91240 A7 1.93521 0.00049 0.00000 -0.00133 -0.00144 1.93377 A8 2.02691 -0.00256 0.00000 -0.01203 -0.01202 2.01489 A9 1.80053 0.00159 0.00000 0.00977 0.00979 1.81032 A10 1.92296 0.00089 0.00000 -0.00026 -0.00027 1.92270 A11 1.87671 0.00000 0.00000 0.01065 0.01067 1.88738 A12 1.89173 -0.00024 0.00000 -0.00446 -0.00454 1.88719 A13 1.91920 0.00064 0.00000 -0.00281 -0.00287 1.91632 A14 2.03980 -0.00303 0.00000 -0.01562 -0.01557 2.02423 A15 1.85168 0.00033 0.00000 -0.00154 -0.00158 1.85010 A16 1.91111 0.00115 0.00000 0.00094 0.00077 1.91188 A17 1.84690 -0.00001 0.00000 0.00849 0.00847 1.85537 A18 1.88435 0.00117 0.00000 0.01330 0.01333 1.89768 A19 1.86664 0.00075 0.00000 0.00810 0.00815 1.87479 A20 1.92078 0.00062 0.00000 -0.00242 -0.00250 1.91828 A21 1.97218 -0.00277 0.00000 -0.01546 -0.01549 1.95670 A22 1.86025 -0.00018 0.00000 0.00344 0.00343 1.86368 A23 1.91112 0.00114 0.00000 0.00786 0.00790 1.91901 A24 1.92849 0.00059 0.00000 -0.00006 -0.00016 1.92833 A25 1.96096 -0.00114 0.00000 -0.00947 -0.00948 1.95148 A26 1.92391 0.00003 0.00000 0.00578 0.00579 1.92970 A27 1.94148 -0.00058 0.00000 -0.00318 -0.00320 1.93828 A28 1.87521 0.00063 0.00000 0.00323 0.00325 1.87846 A29 1.88037 0.00068 0.00000 0.00066 0.00061 1.88099 A30 1.87863 0.00051 0.00000 0.00359 0.00359 1.88222 A31 1.95672 -0.00307 0.00000 -0.00210 -0.00218 1.95454 A32 1.79585 0.00052 0.00000 0.00749 0.00755 1.80340 A33 2.81842 0.00005 0.00000 -0.01553 -0.01551 2.80291 A34 1.91486 -0.00274 0.00000 0.00266 0.00265 1.91750 A35 1.76329 -0.00012 0.00000 0.00852 0.00851 1.77180 D1 -3.12533 0.00069 0.00000 0.01254 0.01253 -3.11280 D2 -0.91308 0.00021 0.00000 0.00086 0.00092 -0.91216 D3 1.15336 -0.00036 0.00000 -0.00435 -0.00442 1.14894 D4 -1.00953 0.00033 0.00000 0.00873 0.00873 -1.00081 D5 1.20271 -0.00015 0.00000 -0.00296 -0.00288 1.19983 D6 -3.01404 -0.00072 0.00000 -0.00816 -0.00822 -3.02226 D7 1.06784 0.00048 0.00000 0.01145 0.01145 1.07929 D8 -3.00310 0.00001 0.00000 -0.00023 -0.00016 -3.00326 D9 -0.93666 -0.00056 0.00000 -0.00544 -0.00550 -0.94216 D10 -2.88427 0.00065 0.00000 0.02792 0.02789 -2.85638 D11 -0.69210 0.00035 0.00000 0.01410 0.01411 -0.67799 D12 1.40932 0.00019 0.00000 0.02017 0.02022 1.42955 D13 -0.66592 -0.00001 0.00000 0.01584 0.01582 -0.65010 D14 1.52625 -0.00031 0.00000 0.00201 0.00204 1.52829 D15 -2.65551 -0.00047 0.00000 0.00809 0.00815 -2.64736 D16 1.38319 0.00035 0.00000 0.02593 0.02586 1.40905 D17 -2.70782 0.00004 0.00000 0.01210 0.01208 -2.69574 D18 -0.60640 -0.00012 0.00000 0.01817 0.01819 -0.58821 D19 -3.09085 0.00075 0.00000 -0.00668 -0.00665 -3.09750 D20 1.14613 -0.00055 0.00000 -0.01436 -0.01443 1.13170 D21 -0.93238 -0.00148 0.00000 -0.01755 -0.01755 -0.94993 D22 3.00709 0.00028 0.00000 0.02726 0.02721 3.03430 D23 0.99303 -0.00024 0.00000 0.01999 0.01995 1.01297 D24 -1.17193 0.00053 0.00000 0.03314 0.03305 -1.13888 D25 -1.07989 -0.00026 0.00000 0.01168 0.01167 -1.06821 D26 -3.09395 -0.00078 0.00000 0.00440 0.00441 -3.08954 D27 1.02428 -0.00001 0.00000 0.01755 0.01751 1.04179 D28 0.92307 0.00095 0.00000 0.02938 0.02946 0.95252 D29 -1.09100 0.00043 0.00000 0.02210 0.02219 -1.06881 D30 3.02723 0.00121 0.00000 0.03525 0.03530 3.06253 D31 1.70252 0.00117 0.00000 -0.00798 -0.00804 1.69448 D32 -0.33622 0.00029 0.00000 -0.00802 -0.00799 -0.34421 D33 -2.38116 -0.00160 0.00000 -0.01989 -0.01995 -2.40111 D34 1.10260 -0.00038 0.00000 -0.00979 -0.00976 1.09284 D35 -3.08969 -0.00032 0.00000 -0.00799 -0.00798 -3.09767 D36 -1.00716 -0.00004 0.00000 -0.00176 -0.00176 -1.00892 D37 -3.10197 -0.00043 0.00000 -0.00412 -0.00411 -3.10608 D38 -1.01107 -0.00036 0.00000 -0.00232 -0.00233 -1.01340 D39 1.07146 -0.00009 0.00000 0.00391 0.00389 1.07534 D40 -1.05812 0.00039 0.00000 0.00477 0.00478 -1.05334 D41 1.03278 0.00046 0.00000 0.00657 0.00656 1.03934 D42 3.11530 0.00073 0.00000 0.01280 0.01278 3.12808 D43 1.32637 0.00042 0.00000 0.00864 0.00848 1.33485 D44 -0.36338 -0.00011 0.00000 0.01851 0.01850 -0.34488 D45 0.03185 -0.00044 0.00000 -0.01793 -0.01790 0.01395 D46 -0.98378 -0.00090 0.00000 -0.00586 -0.00576 -0.98954 Item Value Threshold Converged? Maximum Force 0.019683 0.000450 NO RMS Force 0.003851 0.000300 NO Maximum Displacement 0.151152 0.001800 NO RMS Displacement 0.041158 0.001200 NO Predicted change in Energy=-2.385352D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491289 1.927794 -0.763955 2 1 0 -0.283230 1.563583 -1.769143 3 1 0 -1.566478 2.049683 -0.647200 4 1 0 -0.024398 2.903688 -0.644967 5 6 0 0.054044 0.974761 0.276842 6 1 0 -0.180369 1.325778 1.285326 7 6 0 -0.369968 -0.490988 0.115129 8 1 0 -0.181054 -1.034015 1.040541 9 6 0 -1.800986 -0.723246 -0.325773 10 1 0 -1.918716 -1.792726 -0.501884 11 1 0 -1.981306 -0.225360 -1.279299 12 6 0 -2.807169 -0.254169 0.719963 13 1 0 -2.739732 0.820582 0.893849 14 1 0 -3.823642 -0.472806 0.397632 15 1 0 -2.643748 -0.756683 1.674076 16 8 0 1.487952 1.051482 0.094949 17 8 0 2.148930 0.208299 0.920434 18 1 0 1.990306 -0.862148 0.406502 19 8 0 0.520502 -1.057191 -0.877806 20 8 0 1.538229 -1.710481 -0.264870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089193 0.000000 3 H 1.088357 1.772506 0.000000 4 H 1.088355 1.768233 1.762766 0.000000 5 C 1.512918 2.155579 2.152999 2.139310 0.000000 6 H 2.158391 3.065439 2.485960 2.498031 1.093253 7 C 2.576434 2.789133 2.909947 3.495853 1.534391 8 H 3.482063 3.827829 3.778500 4.286139 2.161871 9 C 2.989201 3.101046 2.801329 4.051272 2.586022 10 H 3.993557 3.942787 3.861256 5.066085 3.486715 11 H 2.668670 2.514702 2.397384 3.744704 2.829225 12 C 3.510879 3.983734 2.952318 4.424806 3.145339 13 H 3.004951 3.698375 2.293915 3.752376 2.865249 14 H 4.268107 4.623452 3.542515 5.188640 4.140832 15 H 4.217048 4.776132 3.797963 5.063327 3.496890 16 O 2.328741 2.621864 3.297990 2.503067 1.447434 17 O 3.572757 3.871178 4.433107 3.799863 2.321686 18 H 3.913063 3.973232 4.715906 4.398425 2.672108 19 O 3.153857 2.882520 3.749844 4.004959 2.383196 20 O 4.195840 4.037331 4.891239 4.886393 3.115571 6 7 8 9 10 6 H 0.000000 7 C 2.169320 0.000000 8 H 2.372455 1.089474 0.000000 9 C 3.069289 1.515306 2.141861 0.000000 10 H 3.992623 2.115147 2.444215 1.090258 0.000000 11 H 3.496670 2.147417 3.045733 1.090696 1.750694 12 C 3.117041 2.522272 2.758153 1.525122 2.156250 13 H 2.637956 2.818227 3.163524 2.179938 3.074333 14 H 4.158887 3.465257 3.741222 2.162677 2.485973 15 H 3.249001 2.769655 2.557957 2.170429 2.516716 16 O 2.067736 2.414847 2.833553 3.760822 4.477847 17 O 2.609127 2.735391 2.643217 4.245309 4.751087 18 H 3.204869 2.406980 2.268556 3.863861 4.119659 19 O 3.293767 1.448945 2.042736 2.409474 2.575289 20 O 3.817795 2.296253 2.262220 3.482629 3.466036 11 12 13 14 15 11 H 0.000000 12 C 2.163313 0.000000 13 H 2.528196 1.090814 0.000000 14 H 2.503503 1.088539 1.758962 0.000000 15 H 3.073037 1.090669 1.762309 1.761263 0.000000 16 O 3.943937 4.532486 4.308697 5.534266 4.778499 17 O 4.699547 4.981665 4.926928 6.033974 4.946608 18 H 4.361322 4.845994 5.044041 5.826977 4.805448 19 O 2.666868 3.777711 4.158596 4.565067 4.076136 20 O 3.952440 4.687560 5.103907 5.542600 4.707248 16 17 18 19 20 16 O 0.000000 17 O 1.352507 0.000000 18 H 2.002850 1.197975 0.000000 19 O 2.515694 2.736222 1.961585 0.000000 20 O 2.785757 2.336583 1.172512 1.355820 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 -0.523655 1.906889 -0.789512 2 1 0 -0.312686 1.531817 -1.790089 3 1 0 -1.600407 2.011705 -0.670599 4 1 0 -0.073487 2.892394 -0.686339 5 6 0 0.041789 0.978700 0.262940 6 1 0 -0.195288 1.340170 1.267100 7 6 0 -0.357090 -0.496406 0.123965 8 1 0 -0.155566 -1.022579 1.056426 9 6 0 -1.785324 -0.759935 -0.308300 10 1 0 -1.884944 -1.833746 -0.468515 11 1 0 -1.977562 -0.279149 -1.268252 12 6 0 -2.795984 -0.293343 0.734223 13 1 0 -2.746749 0.784830 0.892322 14 1 0 -3.809573 -0.534310 0.418803 15 1 0 -2.620560 -0.779041 1.694891 16 8 0 1.473511 1.077749 0.074716 17 8 0 2.151929 0.258272 0.909870 18 1 0 2.010288 -0.822118 0.412036 19 8 0 0.539753 -1.061349 -0.863938 20 8 0 1.570822 -1.687848 -0.245357 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2195662 1.3062311 1.0009319 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 522.1324392266 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 = 522.1197066488 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.60D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts77.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.007106 -0.001277 -0.009964 Ang= 1.41 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -497.830953612 A.U. after 18 cycles NFock= 18 Conv=0.68D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, 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 -0.000088986 0.000290676 -0.000098607 2 1 0.000019595 -0.000009111 0.000000893 3 1 0.000171821 0.000003483 -0.000147978 4 1 0.000060357 -0.000002306 -0.000026336 5 6 -0.000215488 0.000274609 0.000179903 6 1 0.000031882 -0.000090208 0.000037359 7 6 -0.000230720 0.000045197 0.000135296 8 1 -0.000120889 -0.000040801 0.000020833 9 6 -0.000105332 0.000004675 -0.000102732 10 1 -0.000047601 -0.000030324 0.000152347 11 1 0.000064089 -0.000082280 -0.000048423 12 6 -0.000101425 0.000158014 -0.000047620 13 1 -0.000326413 -0.000341073 0.000290005 14 1 -0.000025261 0.000015778 -0.000005414 15 1 0.000028708 0.000032834 0.000028078 16 8 -0.000407832 0.000954497 -0.001040365 17 8 0.001044570 -0.000657229 0.000914064 18 1 -0.000203853 -0.000332551 0.000285653 19 8 -0.000784535 0.000514580 -0.000849451 20 8 0.001237312 -0.000708461 0.000322495 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237312 RMS 0.000393989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001586800 RMS 0.000310078 Search for a saddle point. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.16859 0.00138 0.00204 0.00251 0.00320 Eigenvalues --- 0.00548 0.02168 0.03260 0.03406 0.03464 Eigenvalues --- 0.03802 0.03894 0.04418 0.04449 0.04469 Eigenvalues --- 0.04572 0.05138 0.05510 0.06943 0.07145 Eigenvalues --- 0.07332 0.08793 0.10384 0.11125 0.11963 Eigenvalues --- 0.12271 0.13171 0.14110 0.14332 0.15719 Eigenvalues --- 0.15823 0.16787 0.19406 0.21175 0.21721 Eigenvalues --- 0.23454 0.23738 0.24256 0.25598 0.28161 Eigenvalues --- 0.28605 0.29647 0.31031 0.32494 0.32718 Eigenvalues --- 0.32745 0.32868 0.33274 0.33354 0.33478 Eigenvalues --- 0.33620 0.33756 0.33964 0.41122 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 -0.64880 0.64866 -0.25311 0.24355 -0.07816 R10 D46 A32 D43 A31 1 0.07300 0.06630 -0.05541 0.05497 -0.03756 RFO step: Lambda0=3.796150744D-08 Lambda=-5.63335044D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01191268 RMS(Int)= 0.00007036 Iteration 2 RMS(Cart)= 0.00007893 RMS(Int)= 0.00002362 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05828 0.00001 0.00000 0.00006 0.00006 2.05833 R2 2.05670 -0.00018 0.00000 -0.00042 -0.00042 2.05628 R3 2.05669 0.00002 0.00000 -0.00005 -0.00005 2.05664 R4 2.85900 0.00031 0.00000 0.00063 0.00063 2.85963 R5 2.06595 0.00000 0.00000 -0.00013 -0.00013 2.06582 R6 2.89958 0.00061 0.00000 0.00110 0.00112 2.90070 R7 2.73525 0.00050 0.00000 0.00093 0.00094 2.73619 R8 2.05881 0.00002 0.00000 0.00008 0.00008 2.05889 R9 2.86351 0.00044 0.00000 0.00101 0.00101 2.86452 R10 2.73811 0.00054 0.00000 0.00173 0.00174 2.73985 R11 2.06029 0.00001 0.00000 0.00012 0.00012 2.06041 R12 2.06112 -0.00001 0.00000 -0.00014 -0.00014 2.06097 R13 2.88206 0.00042 0.00000 0.00065 0.00065 2.88271 R14 2.06134 -0.00031 0.00000 -0.00084 -0.00084 2.06050 R15 2.05704 0.00002 0.00000 0.00008 0.00008 2.05712 R16 2.06107 0.00001 0.00000 0.00008 0.00008 2.06115 R17 2.55587 0.00159 0.00000 0.00424 0.00424 2.56010 R18 2.26384 0.00022 0.00000 0.00114 0.00112 2.26496 R19 2.21573 0.00006 0.00000 -0.00019 -0.00021 2.21552 R20 2.56213 0.00152 0.00000 0.00320 0.00319 2.56532 A1 1.90198 -0.00007 0.00000 -0.00040 -0.00040 1.90158 A2 1.89524 0.00000 0.00000 -0.00019 -0.00019 1.89506 A3 1.93413 -0.00007 0.00000 -0.00116 -0.00116 1.93296 A4 1.88772 -0.00002 0.00000 0.00105 0.00105 1.88877 A5 1.93140 0.00019 0.00000 0.00073 0.00073 1.93213 A6 1.91240 -0.00003 0.00000 0.00001 0.00001 1.91241 A7 1.93377 0.00008 0.00000 0.00162 0.00162 1.93539 A8 2.01489 0.00028 0.00000 0.00033 0.00034 2.01523 A9 1.81032 -0.00033 0.00000 -0.00142 -0.00142 1.80890 A10 1.92270 -0.00017 0.00000 -0.00036 -0.00036 1.92233 A11 1.88738 0.00005 0.00000 0.00040 0.00040 1.88778 A12 1.88719 0.00008 0.00000 -0.00068 -0.00068 1.88651 A13 1.91632 -0.00005 0.00000 0.00005 0.00004 1.91636 A14 2.02423 0.00069 0.00000 0.00384 0.00385 2.02808 A15 1.85010 -0.00031 0.00000 -0.00149 -0.00148 1.84862 A16 1.91188 -0.00038 0.00000 -0.00241 -0.00241 1.90947 A17 1.85537 0.00013 0.00000 0.00020 0.00020 1.85557 A18 1.89768 -0.00012 0.00000 -0.00041 -0.00042 1.89725 A19 1.87479 -0.00018 0.00000 -0.00267 -0.00267 1.87212 A20 1.91828 -0.00025 0.00000 0.00107 0.00106 1.91934 A21 1.95670 0.00067 0.00000 0.00304 0.00304 1.95973 A22 1.86368 0.00012 0.00000 0.00003 0.00003 1.86371 A23 1.91901 -0.00043 0.00000 -0.00424 -0.00424 1.91478 A24 1.92833 0.00003 0.00000 0.00244 0.00244 1.93077 A25 1.95148 0.00067 0.00000 0.00531 0.00531 1.95679 A26 1.92970 -0.00010 0.00000 -0.00114 -0.00114 1.92856 A27 1.93828 -0.00012 0.00000 -0.00152 -0.00152 1.93676 A28 1.87846 -0.00024 0.00000 -0.00086 -0.00086 1.87759 A29 1.88099 -0.00027 0.00000 -0.00164 -0.00164 1.87935 A30 1.88222 0.00003 0.00000 -0.00032 -0.00032 1.88190 A31 1.95454 0.00030 0.00000 0.00052 0.00050 1.95504 A32 1.80340 -0.00011 0.00000 -0.00006 -0.00017 1.80323 A33 2.80291 -0.00008 0.00000 0.00088 0.00075 2.80366 A34 1.91750 0.00030 0.00000 0.00021 0.00018 1.91768 A35 1.77180 0.00013 0.00000 -0.00017 -0.00030 1.77150 D1 -3.11280 -0.00007 0.00000 -0.00206 -0.00206 -3.11486 D2 -0.91216 -0.00001 0.00000 -0.00088 -0.00088 -0.91304 D3 1.14894 0.00001 0.00000 -0.00250 -0.00250 1.14644 D4 -1.00081 -0.00008 0.00000 -0.00286 -0.00286 -1.00367 D5 1.19983 -0.00001 0.00000 -0.00168 -0.00168 1.19815 D6 -3.02226 0.00000 0.00000 -0.00329 -0.00329 -3.02555 D7 1.07929 0.00000 0.00000 -0.00111 -0.00111 1.07818 D8 -3.00326 0.00006 0.00000 0.00007 0.00007 -3.00319 D9 -0.94216 0.00008 0.00000 -0.00154 -0.00154 -0.94370 D10 -2.85638 -0.00020 0.00000 -0.00170 -0.00170 -2.85808 D11 -0.67799 -0.00021 0.00000 -0.00194 -0.00193 -0.67993 D12 1.42955 -0.00016 0.00000 -0.00117 -0.00117 1.42838 D13 -0.65010 -0.00001 0.00000 0.00048 0.00048 -0.64962 D14 1.52829 -0.00002 0.00000 0.00024 0.00024 1.52853 D15 -2.64736 0.00003 0.00000 0.00101 0.00101 -2.64635 D16 1.40905 0.00000 0.00000 0.00036 0.00036 1.40941 D17 -2.69574 -0.00001 0.00000 0.00012 0.00012 -2.69563 D18 -0.58821 0.00004 0.00000 0.00089 0.00089 -0.58732 D19 -3.09750 -0.00008 0.00000 -0.00193 -0.00192 -3.09942 D20 1.13170 -0.00004 0.00000 -0.00325 -0.00324 1.12846 D21 -0.94993 0.00010 0.00000 -0.00267 -0.00265 -0.95258 D22 3.03430 -0.00010 0.00000 -0.01121 -0.01120 3.02310 D23 1.01297 -0.00002 0.00000 -0.01033 -0.01032 1.00266 D24 -1.13888 -0.00035 0.00000 -0.01638 -0.01637 -1.15525 D25 -1.06821 0.00005 0.00000 -0.01020 -0.01020 -1.07842 D26 -3.08954 0.00013 0.00000 -0.00931 -0.00932 -3.09886 D27 1.04179 -0.00020 0.00000 -0.01537 -0.01537 1.02642 D28 0.95252 -0.00007 0.00000 -0.01151 -0.01152 0.94101 D29 -1.06881 0.00002 0.00000 -0.01063 -0.01063 -1.07944 D30 3.06253 -0.00031 0.00000 -0.01668 -0.01668 3.04585 D31 1.69448 -0.00016 0.00000 0.00045 0.00043 1.69491 D32 -0.34421 -0.00002 0.00000 0.00101 0.00099 -0.34322 D33 -2.40111 0.00041 0.00000 0.00394 0.00392 -2.39719 D34 1.09284 0.00007 0.00000 -0.00021 -0.00021 1.09263 D35 -3.09767 0.00015 0.00000 0.00145 0.00145 -3.09621 D36 -1.00892 0.00004 0.00000 -0.00069 -0.00068 -1.00960 D37 -3.10608 -0.00001 0.00000 -0.00444 -0.00444 -3.11053 D38 -1.01340 0.00006 0.00000 -0.00279 -0.00279 -1.01619 D39 1.07534 -0.00004 0.00000 -0.00492 -0.00492 1.07042 D40 -1.05334 -0.00011 0.00000 -0.00552 -0.00553 -1.05887 D41 1.03934 -0.00003 0.00000 -0.00387 -0.00387 1.03547 D42 3.12808 -0.00014 0.00000 -0.00600 -0.00600 3.12208 D43 1.33485 0.00008 0.00000 -0.00593 -0.00596 1.32888 D44 -0.34488 0.00006 0.00000 0.05201 0.05201 -0.29286 D45 0.01395 -0.00012 0.00000 -0.05187 -0.05187 -0.03791 D46 -0.98954 0.00001 0.00000 0.00802 0.00801 -0.98153 Item Value Threshold Converged? Maximum Force 0.001587 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.045627 0.001800 NO RMS Displacement 0.011912 0.001200 NO Predicted change in Energy=-2.835483D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481934 1.933503 -0.771702 2 1 0 -0.272479 1.564940 -1.775045 3 1 0 -1.556820 2.059606 -0.658759 4 1 0 -0.010910 2.907630 -0.654772 5 6 0 0.057626 0.980841 0.272918 6 1 0 -0.175013 1.334934 1.280664 7 6 0 -0.372457 -0.484178 0.115031 8 1 0 -0.185691 -1.025573 1.041886 9 6 0 -1.804140 -0.717690 -0.324884 10 1 0 -1.916301 -1.786757 -0.507411 11 1 0 -1.988573 -0.214951 -1.274984 12 6 0 -2.813226 -0.266657 0.726479 13 1 0 -2.756067 0.805410 0.917040 14 1 0 -3.827941 -0.489087 0.401083 15 1 0 -2.646109 -0.780828 1.673767 16 8 0 1.492277 1.050426 0.090075 17 8 0 2.151582 0.207551 0.920871 18 1 0 1.982332 -0.866232 0.415986 19 8 0 0.517713 -1.055251 -0.876727 20 8 0 1.534010 -1.711804 -0.261168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089223 0.000000 3 H 1.088135 1.772095 0.000000 4 H 1.088329 1.768119 1.763236 0.000000 5 C 1.513249 2.155062 2.153646 2.139585 0.000000 6 H 2.159790 3.065902 2.489156 2.499243 1.093185 7 C 2.577491 2.789492 2.910721 3.496809 1.534986 8 H 3.483245 3.827975 3.780280 4.287108 2.162456 9 C 2.996114 3.107950 2.808204 4.058010 2.590087 10 H 3.995947 3.942451 3.866088 5.068481 3.487821 11 H 2.671911 2.522509 2.395778 3.747843 2.830698 12 C 3.538386 4.008462 2.984785 4.453867 3.162872 13 H 3.048955 3.740644 2.344002 3.798133 2.891805 14 H 4.294198 4.647136 3.574506 5.217494 4.156290 15 H 4.246360 4.799068 3.833444 5.096185 3.517960 16 O 2.328088 2.618732 3.297907 2.502714 1.447929 17 O 3.574790 3.871245 4.435942 3.801244 2.324322 18 H 3.914298 3.974341 4.716058 4.400179 2.671450 19 O 3.153248 2.880413 3.748803 4.004139 2.383073 20 O 4.196778 4.036369 4.892325 4.886807 3.116938 6 7 8 9 10 6 H 0.000000 7 C 2.169528 0.000000 8 H 2.372578 1.089519 0.000000 9 C 3.073288 1.515840 2.140614 0.000000 10 H 3.996779 2.113669 2.444326 1.090321 0.000000 11 H 3.496066 2.148594 3.045550 1.090620 1.750704 12 C 3.135663 2.525577 2.753067 1.525467 2.153524 13 H 2.659785 2.826279 3.158309 2.183660 3.074670 14 H 4.176673 3.467307 3.736901 2.162188 2.482676 15 H 3.276781 2.772572 2.552025 2.169678 2.510389 16 O 2.068406 2.415132 2.833954 3.763614 4.474930 17 O 2.610266 2.738364 2.645390 4.249202 4.750255 18 H 3.201084 2.404490 2.262182 3.861131 4.110884 19 O 3.293507 1.449866 2.043706 2.410287 2.568252 20 O 3.818458 2.298524 2.264119 3.483615 3.459898 11 12 13 14 15 11 H 0.000000 12 C 2.165313 0.000000 13 H 2.536760 1.090370 0.000000 14 H 2.503523 1.088579 1.758081 0.000000 15 H 3.073712 1.090713 1.760931 1.761126 0.000000 16 O 3.947263 4.547205 4.335013 5.547211 4.794561 17 O 4.705441 4.991190 4.943933 6.042366 4.955965 18 H 4.364818 4.842859 5.049542 5.822520 4.797060 19 O 2.673234 3.779855 4.171006 4.564871 4.073095 20 O 3.959417 4.686402 5.111683 5.539326 4.699371 16 17 18 19 20 16 O 0.000000 17 O 1.354748 0.000000 18 H 2.004981 1.198567 0.000000 19 O 2.513634 2.737801 1.962637 0.000000 20 O 2.784785 2.337207 1.172401 1.357511 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 -0.501663 1.920612 -0.784390 2 1 0 -0.290319 1.546886 -1.785423 3 1 0 -1.577646 2.035454 -0.669892 4 1 0 -0.041389 2.900832 -0.675871 5 6 0 0.050945 0.981977 0.266091 6 1 0 -0.183408 1.341006 1.271690 7 6 0 -0.362948 -0.488938 0.120203 8 1 0 -0.168011 -1.021203 1.050657 9 6 0 -1.792892 -0.741856 -0.314610 10 1 0 -1.893403 -1.813462 -0.488848 11 1 0 -1.985113 -0.248393 -1.268024 12 6 0 -2.804636 -0.294306 0.735686 13 1 0 -2.759138 0.779740 0.918063 14 1 0 -3.817507 -0.530588 0.414333 15 1 0 -2.629607 -0.799417 1.686414 16 8 0 1.484307 1.066326 0.079388 17 8 0 2.154935 0.237205 0.914948 18 1 0 1.996668 -0.842186 0.418531 19 8 0 0.531375 -1.057407 -0.869312 20 8 0 1.556388 -1.697826 -0.251213 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2132918 1.3028966 0.9990485 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 521.7081040972 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 521.6954053805 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.61D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts77.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003040 0.000447 0.003391 Ang= -0.52 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 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) = -497.830975998 A.U. after 17 cycles NFock= 17 Conv=0.55D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, 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 -0.000003213 -0.000037963 0.000022356 2 1 -0.000003643 -0.000000777 -0.000011880 3 1 -0.000069697 -0.000014885 0.000050841 4 1 -0.000002119 0.000016268 0.000006658 5 6 -0.000071708 -0.000038868 -0.000029950 6 1 -0.000006335 0.000009097 0.000008472 7 6 -0.000010340 0.000035987 0.000048466 8 1 0.000021540 -0.000002238 -0.000000023 9 6 0.000023406 -0.000035625 -0.000020599 10 1 0.000004610 -0.000012859 -0.000022934 11 1 -0.000011226 0.000012813 0.000002861 12 6 0.000021589 -0.000006800 -0.000002032 13 1 0.000083781 0.000110814 -0.000060381 14 1 -0.000013814 -0.000001735 -0.000005817 15 1 -0.000001563 -0.000005528 0.000009575 16 8 0.000057439 0.000004037 0.000051226 17 8 -0.000022217 0.000012099 0.000053210 18 1 0.000081250 0.000112439 -0.000070550 19 8 -0.000022815 -0.000056792 -0.000048761 20 8 -0.000054927 -0.000099483 0.000019263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112439 RMS 0.000041262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198848 RMS 0.000059421 Search for a saddle point. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.16860 -0.00039 0.00204 0.00251 0.00327 Eigenvalues --- 0.00620 0.02187 0.03262 0.03418 0.03478 Eigenvalues --- 0.03811 0.03927 0.04420 0.04450 0.04470 Eigenvalues --- 0.04574 0.05137 0.05516 0.06943 0.07144 Eigenvalues --- 0.07335 0.08789 0.10384 0.11139 0.11966 Eigenvalues --- 0.12271 0.13174 0.14112 0.14353 0.15719 Eigenvalues --- 0.15832 0.16787 0.19420 0.21212 0.21724 Eigenvalues --- 0.23455 0.23787 0.24268 0.25598 0.28157 Eigenvalues --- 0.28606 0.29646 0.31021 0.32495 0.32719 Eigenvalues --- 0.32744 0.32872 0.33273 0.33354 0.33480 Eigenvalues --- 0.33631 0.33754 0.33975 0.41115 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 -0.64879 0.64862 -0.25321 0.24366 -0.07856 R10 D46 A32 D43 A31 1 0.07325 0.06514 -0.05507 0.05408 -0.03791 RFO step: Lambda0=7.043719566D-09 Lambda=-3.86717551D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05486781 RMS(Int)= 0.04055420 Iteration 2 RMS(Cart)= 0.00736189 RMS(Int)= 0.01261448 Iteration 3 RMS(Cart)= 0.00336206 RMS(Int)= 0.00210447 Iteration 4 RMS(Cart)= 0.00012882 RMS(Int)= 0.00210036 Iteration 5 RMS(Cart)= 0.00000031 RMS(Int)= 0.00210036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05833 0.00001 0.00000 0.00020 0.00020 2.05853 R2 2.05628 0.00007 0.00000 0.00056 0.00056 2.05684 R3 2.05664 0.00001 0.00000 0.00003 0.00003 2.05668 R4 2.85963 -0.00004 0.00000 -0.00010 -0.00010 2.85953 R5 2.06582 0.00001 0.00000 0.00006 0.00006 2.06588 R6 2.90070 -0.00009 0.00000 0.00675 0.00840 2.90910 R7 2.73619 0.00004 0.00000 -0.00315 -0.00288 2.73331 R8 2.05889 0.00000 0.00000 0.00113 0.00113 2.06002 R9 2.86452 -0.00008 0.00000 -0.00033 -0.00033 2.86419 R10 2.73985 0.00002 0.00000 -0.00263 -0.00165 2.73820 R11 2.06041 0.00002 0.00000 -0.00021 -0.00021 2.06020 R12 2.06097 0.00001 0.00000 -0.00014 -0.00014 2.06083 R13 2.88271 -0.00007 0.00000 -0.00007 -0.00007 2.88264 R14 2.06050 0.00010 0.00000 0.00166 0.00166 2.06216 R15 2.05712 0.00001 0.00000 0.00001 0.00001 2.05713 R16 2.06115 0.00001 0.00000 -0.00002 -0.00002 2.06113 R17 2.56010 -0.00001 0.00000 0.00175 0.00150 2.56160 R18 2.26496 0.00005 0.00000 0.00306 0.00130 2.26626 R19 2.21552 0.00013 0.00000 -0.00965 -0.01137 2.20415 R20 2.56532 0.00000 0.00000 0.00488 0.00496 2.57028 A1 1.90158 0.00002 0.00000 -0.00060 -0.00060 1.90098 A2 1.89506 0.00000 0.00000 0.00001 0.00001 1.89507 A3 1.93296 0.00002 0.00000 0.00126 0.00126 1.93423 A4 1.88877 0.00002 0.00000 0.00050 0.00050 1.88928 A5 1.93213 -0.00008 0.00000 -0.00078 -0.00078 1.93135 A6 1.91241 0.00001 0.00000 -0.00040 -0.00040 1.91200 A7 1.93539 -0.00003 0.00000 -0.00246 -0.00245 1.93294 A8 2.01523 -0.00006 0.00000 0.00198 0.00327 2.01850 A9 1.80890 0.00010 0.00000 0.00220 0.00212 1.81102 A10 1.92233 0.00003 0.00000 -0.00450 -0.00551 1.91682 A11 1.88778 -0.00001 0.00000 -0.00081 -0.00075 1.88703 A12 1.88651 -0.00002 0.00000 0.00413 0.00382 1.89033 A13 1.91636 -0.00001 0.00000 -0.00051 -0.00187 1.91449 A14 2.02808 -0.00020 0.00000 -0.00803 -0.00750 2.02058 A15 1.84862 0.00012 0.00000 0.01123 0.01287 1.86149 A16 1.90947 0.00012 0.00000 -0.00085 -0.00039 1.90909 A17 1.85557 -0.00004 0.00000 0.00420 0.00379 1.85936 A18 1.89725 0.00002 0.00000 -0.00471 -0.00568 1.89157 A19 1.87212 0.00005 0.00000 0.00542 0.00544 1.87756 A20 1.91934 0.00007 0.00000 -0.00312 -0.00317 1.91617 A21 1.95973 -0.00019 0.00000 -0.00667 -0.00669 1.95304 A22 1.86371 -0.00003 0.00000 0.00206 0.00207 1.86579 A23 1.91478 0.00013 0.00000 0.00655 0.00656 1.92134 A24 1.93077 -0.00002 0.00000 -0.00345 -0.00349 1.92728 A25 1.95679 -0.00017 0.00000 -0.00841 -0.00841 1.94838 A26 1.92856 0.00003 0.00000 0.00263 0.00262 1.93118 A27 1.93676 0.00003 0.00000 0.00192 0.00191 1.93867 A28 1.87759 0.00006 0.00000 0.00196 0.00196 1.87956 A29 1.87935 0.00006 0.00000 0.00097 0.00096 1.88031 A30 1.88190 -0.00001 0.00000 0.00123 0.00122 1.88312 A31 1.95504 -0.00001 0.00000 0.00068 -0.00180 1.95324 A32 1.80323 0.00001 0.00000 0.00668 -0.00482 1.79841 A33 2.80366 0.00005 0.00000 0.01629 0.00491 2.80856 A34 1.91768 -0.00004 0.00000 0.00220 -0.00077 1.91691 A35 1.77150 -0.00004 0.00000 0.00160 -0.00900 1.76250 D1 -3.11486 0.00003 0.00000 -0.01474 -0.01463 -3.12949 D2 -0.91304 -0.00001 0.00000 -0.02146 -0.02166 -0.93471 D3 1.14644 0.00000 0.00000 -0.01388 -0.01379 1.13265 D4 -1.00367 0.00002 0.00000 -0.01518 -0.01507 -1.01873 D5 1.19815 -0.00001 0.00000 -0.02190 -0.02210 1.17605 D6 -3.02555 0.00000 0.00000 -0.01431 -0.01422 -3.03978 D7 1.07818 0.00001 0.00000 -0.01529 -0.01518 1.06300 D8 -3.00319 -0.00003 0.00000 -0.02201 -0.02221 -3.02540 D9 -0.94370 -0.00002 0.00000 -0.01442 -0.01434 -0.95804 D10 -2.85808 0.00008 0.00000 0.06851 0.06857 -2.78951 D11 -0.67993 0.00008 0.00000 0.06066 0.06069 -0.61924 D12 1.42838 0.00007 0.00000 0.05797 0.05823 1.48661 D13 -0.64962 0.00002 0.00000 0.06285 0.06309 -0.58653 D14 1.52853 0.00002 0.00000 0.05500 0.05521 1.58374 D15 -2.64635 0.00000 0.00000 0.05230 0.05276 -2.59359 D16 1.40941 0.00001 0.00000 0.06176 0.06132 1.47073 D17 -2.69563 0.00001 0.00000 0.05391 0.05344 -2.64219 D18 -0.58732 -0.00001 0.00000 0.05122 0.05098 -0.53634 D19 -3.09942 0.00002 0.00000 -0.05412 -0.05270 3.13107 D20 1.12846 0.00001 0.00000 -0.05204 -0.05062 1.07784 D21 -0.95258 -0.00001 0.00000 -0.04853 -0.04577 -0.99835 D22 3.02310 0.00006 0.00000 0.03609 0.03700 3.06010 D23 1.00266 0.00004 0.00000 0.03227 0.03318 1.03584 D24 -1.15525 0.00014 0.00000 0.04375 0.04465 -1.11060 D25 -1.07842 0.00000 0.00000 0.02846 0.02840 -1.05002 D26 -3.09886 -0.00003 0.00000 0.02464 0.02459 -3.07427 D27 1.02642 0.00008 0.00000 0.03612 0.03605 1.06247 D28 0.94101 0.00003 0.00000 0.03040 0.02956 0.97057 D29 -1.07944 0.00000 0.00000 0.02658 0.02575 -1.05369 D30 3.04585 0.00010 0.00000 0.03806 0.03721 3.08306 D31 1.69491 0.00001 0.00000 -0.03753 -0.04012 1.65479 D32 -0.34322 -0.00001 0.00000 -0.04422 -0.04595 -0.38917 D33 -2.39719 -0.00014 0.00000 -0.04308 -0.04463 -2.44182 D34 1.09263 -0.00003 0.00000 -0.03004 -0.03003 1.06260 D35 -3.09621 -0.00005 0.00000 -0.03136 -0.03135 -3.12757 D36 -1.00960 -0.00001 0.00000 -0.02687 -0.02686 -1.03646 D37 -3.11053 0.00000 0.00000 -0.02312 -0.02311 -3.13364 D38 -1.01619 -0.00002 0.00000 -0.02443 -0.02443 -1.04062 D39 1.07042 0.00002 0.00000 -0.01994 -0.01994 1.05048 D40 -1.05887 0.00003 0.00000 -0.01865 -0.01866 -1.07753 D41 1.03547 0.00001 0.00000 -0.01997 -0.01998 1.01549 D42 3.12208 0.00005 0.00000 -0.01548 -0.01548 3.10660 D43 1.32888 -0.00005 0.00000 -0.07835 -0.07969 1.24919 D44 -0.29286 0.00000 0.00000 0.50581 0.50535 0.21249 D45 -0.03791 0.00006 0.00000 -0.48250 -0.48184 -0.51975 D46 -0.98153 0.00003 0.00000 0.07178 0.06937 -0.91215 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.162395 0.001800 NO RMS Displacement 0.055680 0.001200 NO Predicted change in Energy=-1.279933D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529988 1.924301 -0.727133 2 1 0 -0.349633 1.585599 -1.746636 3 1 0 -1.602851 2.023482 -0.572824 4 1 0 -0.075586 2.905317 -0.602144 5 6 0 0.066319 0.958806 0.273869 6 1 0 -0.125967 1.293469 1.296681 7 6 0 -0.360326 -0.511962 0.116836 8 1 0 -0.186462 -1.046602 1.050797 9 6 0 -1.789409 -0.738977 -0.334193 10 1 0 -1.921804 -1.811058 -0.481410 11 1 0 -1.950937 -0.263669 -1.302325 12 6 0 -2.797408 -0.222078 0.687415 13 1 0 -2.692276 0.852104 0.848371 14 1 0 -3.815571 -0.407930 0.350036 15 1 0 -2.668086 -0.716609 1.650925 16 8 0 1.489548 1.047372 0.031680 17 8 0 2.195325 0.243162 0.863916 18 1 0 1.948122 -0.855808 0.452376 19 8 0 0.527718 -1.099323 -0.865999 20 8 0 1.567150 -1.713761 -0.239891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089327 0.000000 3 H 1.088431 1.772042 0.000000 4 H 1.088346 1.768226 1.763811 0.000000 5 C 1.513197 2.155998 2.153264 2.139261 0.000000 6 H 2.158009 3.065477 2.491817 2.491210 1.093214 7 C 2.583882 2.805781 2.906540 3.503684 1.539430 8 H 3.479268 3.844573 3.750695 4.285110 2.165451 9 C 2.972135 3.077596 2.779015 4.036070 2.587650 10 H 3.993800 3.950923 3.848868 5.066290 3.492167 11 H 2.671545 2.486237 2.425777 3.748288 2.836927 12 C 3.427694 3.896653 2.838610 4.341875 3.125131 13 H 2.882240 3.572121 2.139805 3.628600 2.819802 14 H 4.170689 4.514744 3.414610 5.086426 4.116167 15 H 4.147412 4.713683 3.686174 4.991565 3.490024 16 O 2.328804 2.614323 3.298658 2.510644 1.446403 17 O 3.575611 3.885092 4.433949 3.793868 2.322278 18 H 3.906568 4.009464 4.685162 4.399257 2.620281 19 O 3.206294 2.958728 3.791726 4.058415 2.397516 20 O 4.227397 4.102453 4.911897 4.915861 3.107903 6 7 8 9 10 6 H 0.000000 7 C 2.169456 0.000000 8 H 2.353731 1.090115 0.000000 9 C 3.091540 1.515665 2.140624 0.000000 10 H 4.003089 2.117490 2.437922 1.090211 0.000000 11 H 3.536951 2.146092 3.043606 1.090545 1.751903 12 C 3.131243 2.519715 2.762052 1.525428 2.158169 13 H 2.642295 2.798894 3.150424 2.178340 3.074797 14 H 4.171818 3.464667 3.750920 2.164046 2.499284 15 H 3.260103 2.778680 2.574395 2.171006 2.510300 16 O 2.066563 2.420911 2.869205 3.751861 4.480090 17 O 2.584343 2.767616 2.715019 4.275298 4.793796 18 H 3.103882 2.357912 2.225074 3.821188 4.093994 19 O 3.290888 1.448993 2.046201 2.404526 2.579658 20 O 3.777715 2.299292 2.277308 3.496511 3.498657 11 12 13 14 15 11 H 0.000000 12 C 2.162709 0.000000 13 H 2.533777 1.091250 0.000000 14 H 2.495590 1.088586 1.760061 0.000000 15 H 3.072644 1.090704 1.762254 1.761907 0.000000 16 O 3.916035 4.518793 4.265298 5.510312 4.797865 17 O 4.705419 5.017469 4.925414 6.067855 5.019294 18 H 4.316510 4.793424 4.960551 5.781974 4.771296 19 O 2.651872 3.773476 4.137088 4.562995 4.085895 20 O 3.950756 4.704720 5.090255 5.570179 4.744125 16 17 18 19 20 16 O 0.000000 17 O 1.355542 0.000000 18 H 2.002341 1.199254 0.000000 19 O 2.517785 2.752415 1.953192 0.000000 20 O 2.775541 2.332926 1.166386 1.360135 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 -0.596538 1.893844 -0.755496 2 1 0 -0.409702 1.539824 -1.768608 3 1 0 -1.671356 1.963099 -0.598480 4 1 0 -0.172186 2.890771 -0.652746 5 6 0 0.033131 0.968112 0.262493 6 1 0 -0.165493 1.317796 1.279049 7 6 0 -0.348470 -0.518039 0.137660 8 1 0 -0.154605 -1.027617 1.081639 9 6 0 -1.771570 -0.798263 -0.302229 10 1 0 -1.871343 -1.876732 -0.426763 11 1 0 -1.951402 -0.348303 -1.279206 12 6 0 -2.791147 -0.291623 0.713010 13 1 0 -2.718636 0.788391 0.851358 14 1 0 -3.804363 -0.515699 0.384068 15 1 0 -2.642928 -0.761880 1.685906 16 8 0 1.452009 1.095449 0.012191 17 8 0 2.185469 0.330768 0.857645 18 1 0 1.970764 -0.783581 0.469911 19 8 0 0.553535 -1.097985 -0.836830 20 8 0 1.613838 -1.667014 -0.202850 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2429360 1.3068049 0.9910605 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 521.8469780630 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 521.8342336744 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.55D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts77.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 0.010504 -0.003331 -0.011359 Ang= 1.81 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5038 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) = -497.830171601 A.U. after 17 cycles NFock= 17 Conv=0.70D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7576 S= 0.5038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7576, 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 0.000175293 0.000141427 -0.000535817 2 1 0.000067974 0.000036469 0.000028383 3 1 0.000874701 0.000433306 -0.000623440 4 1 0.000065235 -0.000074816 -0.000044013 5 6 0.000257782 -0.000357560 -0.000475061 6 1 0.000104370 0.000157099 -0.000091776 7 6 -0.000146866 0.000159891 -0.000479346 8 1 0.000131153 -0.000321206 -0.000216490 9 6 -0.000103188 0.000545037 0.000449987 10 1 -0.000086291 0.000097314 0.000055527 11 1 0.000092106 -0.000072273 -0.000141893 12 6 -0.000195560 0.000000225 0.000243831 13 1 -0.001065808 -0.001211218 0.000631072 14 1 0.000041527 -0.000071136 0.000060731 15 1 -0.000007131 -0.000008856 -0.000013100 16 8 -0.000016271 0.000509853 0.000692973 17 8 -0.002609389 -0.000148673 0.000742669 18 1 0.005080689 -0.001007807 -0.002476443 19 8 -0.000023295 0.000508501 0.000334633 20 8 -0.002637031 0.000684425 0.001857571 ------------------------------------------------------------------- Cartesian Forces: Max 0.005080689 RMS 0.000988338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002574424 RMS 0.000774727 Search for a saddle point. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.16848 0.00130 0.00205 0.00254 0.00328 Eigenvalues --- 0.00718 0.02184 0.03260 0.03417 0.03487 Eigenvalues --- 0.03817 0.03965 0.04421 0.04449 0.04472 Eigenvalues --- 0.04575 0.05122 0.05513 0.06916 0.07062 Eigenvalues --- 0.07304 0.08413 0.10367 0.11132 0.11967 Eigenvalues --- 0.12271 0.13189 0.14108 0.14380 0.15720 Eigenvalues --- 0.15841 0.16800 0.19439 0.21225 0.21721 Eigenvalues --- 0.23456 0.23830 0.24268 0.25592 0.28154 Eigenvalues --- 0.28601 0.29654 0.31052 0.32495 0.32717 Eigenvalues --- 0.32746 0.32873 0.33275 0.33354 0.33486 Eigenvalues --- 0.33634 0.33753 0.33980 0.41083 Eigenvectors required to have negative eigenvalues: R19 R18 R20 R17 R7 1 0.64912 -0.64825 -0.25240 0.24415 -0.08235 R10 A32 D46 D43 D45 1 0.07668 -0.05350 0.05177 0.04758 -0.04325 RFO step: Lambda0=1.426898579D-06 Lambda=-1.26513140D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05165119 RMS(Int)= 0.01108434 Iteration 2 RMS(Cart)= 0.00315115 RMS(Int)= 0.00066220 Iteration 3 RMS(Cart)= 0.00009006 RMS(Int)= 0.00065643 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00065643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05853 -0.00003 0.00000 -0.00011 -0.00011 2.05842 R2 2.05684 -0.00091 0.00000 -0.00087 -0.00087 2.05597 R3 2.05668 -0.00005 0.00000 -0.00002 -0.00002 2.05665 R4 2.85953 0.00066 0.00000 0.00035 0.00035 2.85988 R5 2.06588 -0.00006 0.00000 0.00008 0.00008 2.06596 R6 2.90910 0.00108 0.00000 -0.00714 -0.00672 2.90238 R7 2.73331 -0.00016 0.00000 0.00199 0.00205 2.73535 R8 2.06002 -0.00001 0.00000 -0.00059 -0.00059 2.05943 R9 2.86419 0.00097 0.00000 0.00074 0.00074 2.86493 R10 2.73820 -0.00046 0.00000 0.00025 0.00050 2.73870 R11 2.06020 -0.00009 0.00000 0.00026 0.00026 2.06046 R12 2.06083 0.00008 0.00000 0.00011 0.00011 2.06094 R13 2.88264 0.00099 0.00000 0.00019 0.00019 2.88283 R14 2.06216 -0.00120 0.00000 -0.00185 -0.00185 2.06032 R15 2.05713 -0.00005 0.00000 0.00005 0.00005 2.05718 R16 2.06113 -0.00001 0.00000 0.00003 0.00003 2.06116 R17 2.56160 -0.00009 0.00000 -0.00175 -0.00184 2.55977 R18 2.26626 -0.00036 0.00000 -0.00139 -0.00184 2.26442 R19 2.20415 -0.00098 0.00000 0.00779 0.00736 2.21151 R20 2.57028 0.00024 0.00000 -0.00428 -0.00423 2.56605 A1 1.90098 -0.00034 0.00000 0.00061 0.00061 1.90159 A2 1.89507 0.00000 0.00000 -0.00023 -0.00023 1.89484 A3 1.93423 -0.00021 0.00000 -0.00157 -0.00157 1.93266 A4 1.88928 -0.00035 0.00000 -0.00064 -0.00064 1.88864 A5 1.93135 0.00111 0.00000 0.00217 0.00217 1.93352 A6 1.91200 -0.00024 0.00000 -0.00035 -0.00035 1.91165 A7 1.93294 0.00037 0.00000 0.00262 0.00261 1.93555 A8 2.01850 0.00099 0.00000 -0.00264 -0.00214 2.01636 A9 1.81102 -0.00143 0.00000 -0.00383 -0.00385 1.80718 A10 1.91682 -0.00043 0.00000 0.00474 0.00438 1.92121 A11 1.88703 -0.00002 0.00000 -0.00046 -0.00041 1.88662 A12 1.89033 0.00043 0.00000 -0.00098 -0.00117 1.88916 A13 1.91449 0.00014 0.00000 0.00337 0.00290 1.91739 A14 2.02058 0.00257 0.00000 0.00757 0.00777 2.02834 A15 1.86149 -0.00142 0.00000 -0.01056 -0.01005 1.85144 A16 1.90909 -0.00146 0.00000 -0.00221 -0.00208 1.90701 A17 1.85936 0.00032 0.00000 -0.00342 -0.00356 1.85580 A18 1.89157 -0.00030 0.00000 0.00421 0.00392 1.89549 A19 1.87756 -0.00065 0.00000 -0.00624 -0.00623 1.87133 A20 1.91617 -0.00084 0.00000 0.00353 0.00347 1.91965 A21 1.95304 0.00239 0.00000 0.00739 0.00735 1.96039 A22 1.86579 0.00035 0.00000 -0.00216 -0.00215 1.86364 A23 1.92134 -0.00161 0.00000 -0.00782 -0.00780 1.91354 A24 1.92728 0.00023 0.00000 0.00456 0.00451 1.93179 A25 1.94838 0.00189 0.00000 0.00920 0.00920 1.95758 A26 1.93118 -0.00032 0.00000 -0.00278 -0.00278 1.92840 A27 1.93867 -0.00035 0.00000 -0.00235 -0.00236 1.93631 A28 1.87956 -0.00064 0.00000 -0.00194 -0.00193 1.87762 A29 1.88031 -0.00066 0.00000 -0.00117 -0.00117 1.87913 A30 1.88312 0.00002 0.00000 -0.00123 -0.00124 1.88188 A31 1.95324 0.00102 0.00000 0.00572 0.00488 1.95812 A32 1.79841 -0.00003 0.00000 0.01142 0.00786 1.80628 A33 2.80856 -0.00071 0.00000 0.00171 -0.00188 2.80668 A34 1.91691 0.00092 0.00000 0.00267 0.00167 1.91859 A35 1.76250 0.00076 0.00000 0.01194 0.00879 1.77129 D1 -3.12949 -0.00052 0.00000 0.00656 0.00660 -3.12288 D2 -0.93471 0.00001 0.00000 0.01320 0.01316 -0.92155 D3 1.13265 0.00010 0.00000 0.00797 0.00797 1.14063 D4 -1.01873 -0.00034 0.00000 0.00773 0.00777 -1.01096 D5 1.17605 0.00018 0.00000 0.01437 0.01432 1.19037 D6 -3.03978 0.00028 0.00000 0.00914 0.00914 -3.03064 D7 1.06300 -0.00023 0.00000 0.00806 0.00810 1.07111 D8 -3.02540 0.00029 0.00000 0.01470 0.01465 -3.01075 D9 -0.95804 0.00039 0.00000 0.00946 0.00947 -0.94857 D10 -2.78951 -0.00134 0.00000 -0.05498 -0.05497 -2.84449 D11 -0.61924 -0.00123 0.00000 -0.04938 -0.04936 -0.66860 D12 1.48661 -0.00103 0.00000 -0.04700 -0.04689 1.43972 D13 -0.58653 -0.00042 0.00000 -0.04942 -0.04934 -0.63587 D14 1.58374 -0.00031 0.00000 -0.04382 -0.04372 1.54002 D15 -2.59359 -0.00011 0.00000 -0.04144 -0.04126 -2.63485 D16 1.47073 -0.00044 0.00000 -0.04787 -0.04804 1.42269 D17 -2.64219 -0.00033 0.00000 -0.04227 -0.04242 -2.68461 D18 -0.53634 -0.00013 0.00000 -0.03989 -0.03996 -0.57629 D19 3.13107 -0.00012 0.00000 0.04185 0.04237 -3.10975 D20 1.07784 0.00018 0.00000 0.04096 0.04147 1.11931 D21 -0.99835 0.00047 0.00000 0.03612 0.03713 -0.96122 D22 3.06010 -0.00089 0.00000 -0.04201 -0.04171 3.01839 D23 1.03584 -0.00050 0.00000 -0.03784 -0.03753 0.99831 D24 -1.11060 -0.00185 0.00000 -0.05130 -0.05100 -1.16160 D25 -1.05002 0.00004 0.00000 -0.03356 -0.03358 -1.08360 D26 -3.07427 0.00043 0.00000 -0.02939 -0.02941 -3.10368 D27 1.06247 -0.00092 0.00000 -0.04285 -0.04288 1.01959 D28 0.97057 -0.00053 0.00000 -0.03650 -0.03678 0.93379 D29 -1.05369 -0.00014 0.00000 -0.03233 -0.03260 -1.08629 D30 3.08306 -0.00149 0.00000 -0.04579 -0.04608 3.03698 D31 1.65479 -0.00050 0.00000 0.02823 0.02736 1.68215 D32 -0.38917 -0.00012 0.00000 0.03116 0.03057 -0.35860 D33 -2.44182 0.00157 0.00000 0.03342 0.03290 -2.40892 D34 1.06260 0.00039 0.00000 0.01674 0.01675 1.07935 D35 -3.12757 0.00061 0.00000 0.01852 0.01853 -3.10904 D36 -1.03646 0.00018 0.00000 0.01360 0.01361 -1.02285 D37 -3.13364 0.00004 0.00000 0.00844 0.00844 -3.12521 D38 -1.04062 0.00026 0.00000 0.01022 0.01022 -1.03041 D39 1.05048 -0.00016 0.00000 0.00530 0.00530 1.05578 D40 -1.07753 -0.00038 0.00000 0.00376 0.00375 -1.07378 D41 1.01549 -0.00016 0.00000 0.00554 0.00553 1.02102 D42 3.10660 -0.00058 0.00000 0.00062 0.00061 3.10721 D43 1.24919 -0.00003 0.00000 0.04135 0.04121 1.29040 D44 0.21249 -0.00115 0.00000 -0.28591 -0.28583 -0.07335 D45 -0.51975 0.00079 0.00000 0.26948 0.26950 -0.25025 D46 -0.91215 -0.00048 0.00000 -0.03420 -0.03522 -0.94737 Item Value Threshold Converged? Maximum Force 0.002574 0.000450 NO RMS Force 0.000775 0.000300 NO Maximum Displacement 0.152546 0.001800 NO RMS Displacement 0.051434 0.001200 NO Predicted change in Energy=-7.591391D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484614 1.934577 -0.770203 2 1 0 -0.277365 1.570244 -1.775594 3 1 0 -1.559269 2.057814 -0.653547 4 1 0 -0.015581 2.909439 -0.651353 5 6 0 0.062344 0.979936 0.268942 6 1 0 -0.160741 1.333479 1.279116 7 6 0 -0.371682 -0.485300 0.115295 8 1 0 -0.190298 -1.024551 1.044799 9 6 0 -1.803449 -0.716905 -0.326104 10 1 0 -1.915771 -1.785827 -0.509532 11 1 0 -1.986760 -0.213492 -1.276043 12 6 0 -2.813682 -0.268196 0.725240 13 1 0 -2.748036 0.800893 0.928791 14 1 0 -3.828707 -0.477788 0.392270 15 1 0 -2.655915 -0.794811 1.667287 16 8 0 1.494865 1.050977 0.073872 17 8 0 2.166282 0.217976 0.904635 18 1 0 1.961580 -0.866699 0.438317 19 8 0 0.516206 -1.065496 -0.872318 20 8 0 1.538469 -1.710437 -0.253524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089267 0.000000 3 H 1.087970 1.772002 0.000000 4 H 1.088335 1.768020 1.763020 0.000000 5 C 1.513382 2.154993 2.154631 2.139158 0.000000 6 H 2.160074 3.066091 2.493136 2.496283 1.093256 7 C 2.579276 2.794569 2.910139 3.498401 1.535872 8 H 3.483862 3.833426 3.776166 4.287625 2.164197 9 C 2.994480 3.108216 2.804623 4.056185 2.591242 10 H 3.994692 3.943412 3.862824 5.067184 3.488324 11 H 2.669554 2.520574 2.393550 3.745462 2.830209 12 C 3.537389 4.008358 2.980760 4.452162 3.168212 13 H 3.048754 3.742968 2.344528 3.795936 2.892351 14 H 4.284135 4.637467 3.559967 5.205995 4.156976 15 H 4.255052 4.806705 3.837496 5.105773 3.534689 16 O 2.326273 2.613611 3.297058 2.502254 1.447485 17 O 3.574779 3.870874 4.437641 3.798104 2.326208 18 H 3.910439 3.981579 4.705456 4.399519 2.654401 19 O 3.164254 2.897030 3.756397 4.016432 2.385845 20 O 4.200708 4.046828 4.894457 4.890459 3.112880 6 7 8 9 10 6 H 0.000000 7 C 2.169546 0.000000 8 H 2.369827 1.089802 0.000000 9 C 3.078846 1.516058 2.139223 0.000000 10 H 4.001182 2.113289 2.443919 1.090346 0.000000 11 H 3.500900 2.148995 3.044898 1.090603 1.750662 12 C 3.148053 2.526367 2.748878 1.525528 2.152698 13 H 2.664671 2.821901 3.144476 2.184197 3.074501 14 H 4.185828 3.468111 3.736678 2.162153 2.486671 15 H 3.302452 2.778884 2.553339 2.169418 2.503690 16 O 2.067232 2.417822 2.844343 3.763544 4.474400 17 O 2.607607 2.749348 2.667768 4.259986 4.762169 18 H 3.170484 2.386194 2.241276 3.844766 4.095982 19 O 3.292720 1.449259 2.043566 2.408457 2.562226 20 O 3.808113 2.299057 2.268197 3.487232 3.464534 11 12 13 14 15 11 H 0.000000 12 C 2.166086 0.000000 13 H 2.543582 1.090273 0.000000 14 H 2.499177 1.088611 1.758047 0.000000 15 H 3.073905 1.090718 1.760720 1.761140 0.000000 16 O 3.942444 4.552809 4.335393 5.547875 4.814029 17 O 4.710550 5.006854 4.948828 6.056938 4.986076 18 H 4.353746 4.821168 5.020150 5.803516 4.778786 19 O 2.674649 3.778364 4.169254 4.563206 4.072495 20 O 3.964043 4.688204 5.106738 5.544641 4.703269 16 17 18 19 20 16 O 0.000000 17 O 1.354570 0.000000 18 H 2.007019 1.198280 0.000000 19 O 2.516447 2.743650 1.961222 0.000000 20 O 2.781096 2.335435 1.170283 1.357895 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 -0.501505 1.925092 -0.775151 2 1 0 -0.292326 1.558178 -1.779203 3 1 0 -1.577072 2.039131 -0.657552 4 1 0 -0.041146 2.904671 -0.661277 5 6 0 0.055462 0.980064 0.267458 6 1 0 -0.169449 1.336066 1.276362 7 6 0 -0.365505 -0.489703 0.120914 8 1 0 -0.178000 -1.023153 1.052548 9 6 0 -1.795713 -0.736197 -0.317465 10 1 0 -1.898613 -1.806895 -0.495994 11 1 0 -1.984849 -0.238690 -1.269373 12 6 0 -2.808544 -0.291962 0.733279 13 1 0 -2.752292 0.778571 0.931994 14 1 0 -3.822080 -0.512196 0.402651 15 1 0 -2.644752 -0.812935 1.677433 16 8 0 1.487018 1.063177 0.070087 17 8 0 2.167058 0.239980 0.903604 18 1 0 1.971543 -0.848564 0.442387 19 8 0 0.526261 -1.066240 -0.865347 20 8 0 1.555146 -1.699159 -0.245118 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2165210 1.3012150 0.9959089 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 521.5393567416 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 521.5266680640 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.62D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts77.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 -0.010557 0.002883 0.012200 Ang= -1.88 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5039 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) = -497.830870812 A.U. after 17 cycles NFock= 17 Conv=0.70D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7577, 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 0.000064902 -0.000057149 -0.000002287 2 1 -0.000036087 -0.000025592 0.000003705 3 1 -0.000148998 -0.000054666 0.000108331 4 1 0.000005822 -0.000006482 -0.000018018 5 6 0.000031399 0.000050987 0.000126914 6 1 -0.000142674 0.000033455 -0.000040717 7 6 -0.000035970 -0.000111916 0.000113891 8 1 0.000103808 0.000088282 0.000034159 9 6 -0.000005037 -0.000089674 -0.000001533 10 1 0.000009537 0.000008410 -0.000088445 11 1 -0.000013245 0.000049928 0.000060265 12 6 0.000049316 -0.000033068 -0.000014544 13 1 0.000084141 0.000193684 -0.000105958 14 1 0.000006570 -0.000025380 0.000009796 15 1 0.000022519 0.000032038 0.000004491 16 8 0.000072965 0.000106041 -0.000307545 17 8 -0.000999788 -0.000319086 0.001062002 18 1 0.001769294 0.000413072 -0.001490564 19 8 0.000123624 0.000179507 -0.000354959 20 8 -0.000962100 -0.000432390 0.000901017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001769294 RMS 0.000411937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000425078 RMS 0.000124992 Search for a saddle point. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.16857 0.00068 0.00205 0.00255 0.00328 Eigenvalues --- 0.00782 0.02191 0.03266 0.03418 0.03492 Eigenvalues --- 0.03820 0.03996 0.04424 0.04450 0.04474 Eigenvalues --- 0.04576 0.05142 0.05517 0.06939 0.07128 Eigenvalues --- 0.07331 0.08700 0.10389 0.11145 0.11968 Eigenvalues --- 0.12271 0.13193 0.14111 0.14392 0.15719 Eigenvalues --- 0.15844 0.16808 0.19453 0.21242 0.21727 Eigenvalues --- 0.23463 0.23889 0.24286 0.25604 0.28158 Eigenvalues --- 0.28609 0.29655 0.31069 0.32496 0.32719 Eigenvalues --- 0.32748 0.32875 0.33275 0.33354 0.33489 Eigenvalues --- 0.33638 0.33752 0.33986 0.41102 Eigenvectors required to have negative eigenvalues: R19 R18 R20 R17 R7 1 0.64871 -0.64870 -0.25326 0.24411 -0.08009 R10 D46 A32 D43 A31 1 0.07468 0.05881 -0.05393 0.05155 -0.03935 RFO step: Lambda0=4.118918574D-08 Lambda=-4.03942685D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02865634 RMS(Int)= 0.02910328 Iteration 2 RMS(Cart)= 0.00780416 RMS(Int)= 0.00169324 Iteration 3 RMS(Cart)= 0.00068670 RMS(Int)= 0.00141701 Iteration 4 RMS(Cart)= 0.00000635 RMS(Int)= 0.00141699 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00141699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05842 0.00000 0.00000 -0.00019 -0.00019 2.05823 R2 2.05597 0.00015 0.00000 0.00111 0.00111 2.05708 R3 2.05665 0.00000 0.00000 -0.00006 -0.00006 2.05659 R4 2.85988 -0.00012 0.00000 -0.00070 -0.00070 2.85918 R5 2.06596 0.00000 0.00000 -0.00037 -0.00037 2.06559 R6 2.90238 -0.00020 0.00000 -0.00256 -0.00130 2.90108 R7 2.73535 -0.00002 0.00000 0.00051 0.00078 2.73614 R8 2.05943 0.00000 0.00000 -0.00102 -0.00102 2.05841 R9 2.86493 -0.00013 0.00000 -0.00134 -0.00134 2.86360 R10 2.73870 0.00011 0.00000 0.00177 0.00249 2.74119 R11 2.06046 0.00000 0.00000 -0.00026 -0.00026 2.06019 R12 2.06094 -0.00003 0.00000 0.00003 0.00003 2.06097 R13 2.88283 -0.00013 0.00000 -0.00028 -0.00028 2.88255 R14 2.06032 0.00018 0.00000 0.00119 0.00119 2.06151 R15 2.05718 0.00000 0.00000 -0.00020 -0.00020 2.05698 R16 2.06116 -0.00001 0.00000 -0.00005 -0.00005 2.06111 R17 2.55977 0.00024 0.00000 0.00264 0.00248 2.56225 R18 2.26442 0.00004 0.00000 0.00316 0.00180 2.26623 R19 2.21151 0.00011 0.00000 0.00750 0.00617 2.21768 R20 2.56605 0.00009 0.00000 0.00063 0.00066 2.56671 A1 1.90159 0.00006 0.00000 -0.00036 -0.00036 1.90123 A2 1.89484 0.00000 0.00000 0.00066 0.00066 1.89549 A3 1.93266 0.00002 0.00000 0.00116 0.00115 1.93381 A4 1.88864 0.00006 0.00000 0.00060 0.00060 1.88924 A5 1.93352 -0.00018 0.00000 -0.00410 -0.00410 1.92942 A6 1.91165 0.00005 0.00000 0.00210 0.00210 1.91375 A7 1.93555 -0.00004 0.00000 -0.00138 -0.00138 1.93417 A8 2.01636 -0.00020 0.00000 -0.00305 -0.00236 2.01400 A9 1.80718 0.00023 0.00000 0.00555 0.00549 1.81267 A10 1.92121 0.00010 0.00000 0.00141 0.00087 1.92208 A11 1.88662 0.00000 0.00000 0.00302 0.00304 1.88966 A12 1.88916 -0.00007 0.00000 -0.00507 -0.00520 1.88396 A13 1.91739 -0.00001 0.00000 -0.00259 -0.00337 1.91402 A14 2.02834 -0.00037 0.00000 -0.00435 -0.00407 2.02427 A15 1.85144 0.00018 0.00000 -0.00332 -0.00225 1.84919 A16 1.90701 0.00021 0.00000 0.00646 0.00675 1.91376 A17 1.85580 -0.00005 0.00000 0.00118 0.00092 1.85672 A18 1.89549 0.00006 0.00000 0.00285 0.00218 1.89768 A19 1.87133 0.00007 0.00000 0.00455 0.00455 1.87589 A20 1.91965 0.00013 0.00000 -0.00259 -0.00262 1.91702 A21 1.96039 -0.00032 0.00000 -0.00423 -0.00425 1.95614 A22 1.86364 -0.00005 0.00000 0.00100 0.00101 1.86465 A23 1.91354 0.00023 0.00000 0.00609 0.00609 1.91964 A24 1.93179 -0.00004 0.00000 -0.00418 -0.00421 1.92758 A25 1.95758 -0.00022 0.00000 -0.00563 -0.00563 1.95195 A26 1.92840 0.00003 0.00000 0.00140 0.00139 1.92979 A27 1.93631 0.00005 0.00000 0.00218 0.00217 1.93849 A28 1.87762 0.00007 0.00000 0.00064 0.00064 1.87826 A29 1.87913 0.00008 0.00000 0.00105 0.00105 1.88019 A30 1.88188 0.00000 0.00000 0.00053 0.00052 1.88240 A31 1.95812 -0.00020 0.00000 -0.00773 -0.00922 1.94889 A32 1.80628 -0.00001 0.00000 -0.00357 -0.01111 1.79516 A33 2.80668 0.00011 0.00000 -0.00003 -0.00793 2.79875 A34 1.91859 -0.00017 0.00000 -0.00086 -0.00286 1.91573 A35 1.77129 -0.00011 0.00000 0.00396 -0.00346 1.76783 D1 -3.12288 0.00010 0.00000 0.01506 0.01512 -3.10776 D2 -0.92155 0.00003 0.00000 0.01330 0.01319 -0.90836 D3 1.14063 -0.00001 0.00000 0.00918 0.00924 1.14986 D4 -1.01096 0.00006 0.00000 0.01265 0.01271 -0.99825 D5 1.19037 -0.00001 0.00000 0.01089 0.01078 1.20115 D6 -3.03064 -0.00004 0.00000 0.00677 0.00682 -3.02382 D7 1.07111 0.00006 0.00000 0.01218 0.01224 1.08334 D8 -3.01075 -0.00001 0.00000 0.01042 0.01031 -3.00044 D9 -0.94857 -0.00005 0.00000 0.00630 0.00635 -0.94222 D10 -2.84449 0.00012 0.00000 -0.00995 -0.00991 -2.85440 D11 -0.66860 0.00011 0.00000 -0.00676 -0.00676 -0.67536 D12 1.43972 0.00008 0.00000 -0.00832 -0.00818 1.43154 D13 -0.63587 -0.00002 0.00000 -0.01309 -0.01296 -0.64883 D14 1.54002 -0.00003 0.00000 -0.00990 -0.00980 1.53021 D15 -2.63485 -0.00005 0.00000 -0.01147 -0.01123 -2.64608 D16 1.42269 0.00000 0.00000 -0.01163 -0.01186 1.41083 D17 -2.68461 -0.00001 0.00000 -0.00844 -0.00870 -2.69331 D18 -0.57629 -0.00004 0.00000 -0.01000 -0.01013 -0.58642 D19 -3.10975 0.00010 0.00000 0.00763 0.00839 -3.10137 D20 1.11931 0.00004 0.00000 0.00512 0.00586 1.12517 D21 -0.96122 -0.00004 0.00000 0.00457 0.00603 -0.95519 D22 3.01839 0.00008 0.00000 0.03740 0.03796 3.05635 D23 0.99831 0.00004 0.00000 0.03504 0.03561 1.03392 D24 -1.16160 0.00022 0.00000 0.04538 0.04594 -1.11567 D25 -1.08360 -0.00004 0.00000 0.03599 0.03594 -1.04766 D26 -3.10368 -0.00009 0.00000 0.03363 0.03359 -3.07009 D27 1.01959 0.00010 0.00000 0.04397 0.04392 1.06351 D28 0.93379 0.00005 0.00000 0.04244 0.04193 0.97572 D29 -1.08629 0.00001 0.00000 0.04009 0.03958 -1.04671 D30 3.03698 0.00019 0.00000 0.05043 0.04991 3.08689 D31 1.68215 0.00016 0.00000 0.01977 0.01825 1.70040 D32 -0.35860 0.00011 0.00000 0.02376 0.02274 -0.33586 D33 -2.40892 -0.00015 0.00000 0.01414 0.01322 -2.39570 D34 1.07935 -0.00001 0.00000 0.02532 0.02533 1.10468 D35 -3.10904 -0.00005 0.00000 0.02334 0.02334 -3.08569 D36 -1.02285 0.00000 0.00000 0.02631 0.02632 -0.99653 D37 -3.12521 0.00003 0.00000 0.03240 0.03241 -3.09280 D38 -1.03041 -0.00001 0.00000 0.03042 0.03042 -0.99999 D39 1.05578 0.00004 0.00000 0.03339 0.03340 1.08918 D40 -1.07378 0.00008 0.00000 0.03485 0.03484 -1.03895 D41 1.02102 0.00004 0.00000 0.03286 0.03285 1.05387 D42 3.10721 0.00009 0.00000 0.03583 0.03583 -3.14015 D43 1.29040 0.00014 0.00000 0.07580 0.07413 1.36453 D44 -0.07335 -0.00042 0.00000 -0.40996 -0.40946 -0.48281 D45 -0.25025 0.00043 0.00000 0.39916 0.39900 0.14875 D46 -0.94737 0.00002 0.00000 -0.06567 -0.06649 -1.01386 Item Value Threshold Converged? Maximum Force 0.000425 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.148814 0.001800 NO RMS Displacement 0.032333 0.001200 NO Predicted change in Energy=-2.754539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500197 1.926500 -0.751984 2 1 0 -0.297351 1.565164 -1.759247 3 1 0 -1.575391 2.043470 -0.628567 4 1 0 -0.035341 2.903353 -0.633373 5 6 0 0.052309 0.971082 0.282967 6 1 0 -0.180864 1.315855 1.293684 7 6 0 -0.367616 -0.495997 0.115239 8 1 0 -0.174944 -1.040325 1.038861 9 6 0 -1.798273 -0.730770 -0.325658 10 1 0 -1.920287 -1.802399 -0.484638 11 1 0 -1.973375 -0.246818 -1.287206 12 6 0 -2.805205 -0.239246 0.709368 13 1 0 -2.742385 0.839921 0.856060 14 1 0 -3.821176 -0.470291 0.394306 15 1 0 -2.638276 -0.716062 1.676007 16 8 0 1.486025 1.048807 0.096332 17 8 0 2.145307 0.202278 0.925279 18 1 0 2.007475 -0.860143 0.386364 19 8 0 0.524887 -1.054515 -0.882594 20 8 0 1.542553 -1.714029 -0.270855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089169 0.000000 3 H 1.088558 1.772174 0.000000 4 H 1.088302 1.768330 1.763853 0.000000 5 C 1.513014 2.155420 2.151818 2.140335 0.000000 6 H 2.158615 3.065308 2.483784 2.500974 1.093063 7 C 2.576460 2.786938 2.908757 3.496628 1.535184 8 H 3.480656 3.825306 3.775098 4.285843 2.160736 9 C 2.987949 3.095038 2.799614 4.050860 2.586769 10 H 3.999102 3.949561 3.863985 5.071415 3.488918 11 H 2.679558 2.512998 2.416116 3.755936 2.837626 12 C 3.484117 3.954654 2.917758 4.398981 3.132427 13 H 2.965446 3.652944 2.239313 3.715407 2.855863 14 H 4.252939 4.604151 3.522614 5.173987 4.134469 15 H 4.177279 4.741824 3.749107 5.020823 3.467890 16 O 2.331322 2.624925 3.299562 2.507263 1.447901 17 O 3.575589 3.876946 4.432609 3.805315 2.320402 18 H 3.917860 3.974667 4.722074 4.401915 2.680811 19 O 3.155044 2.882241 3.751428 4.005083 2.384304 20 O 4.202115 4.043967 4.895748 4.892994 3.120476 6 7 8 9 10 6 H 0.000000 7 C 2.169428 0.000000 8 H 2.369928 1.089263 0.000000 9 C 3.070334 1.515350 2.143112 0.000000 10 H 3.988926 2.115969 2.438858 1.090207 0.000000 11 H 3.509421 2.146486 3.045422 1.090617 1.751218 12 C 3.105951 2.522053 2.769218 1.525381 2.156891 13 H 2.641859 2.823654 3.187553 2.180567 3.074926 14 H 4.153441 3.464912 3.746384 2.162945 2.482022 15 H 3.211500 2.764113 2.564976 2.170825 2.522702 16 O 2.069658 2.413040 2.830486 3.759200 4.479940 17 O 2.605158 2.731031 2.634488 4.241136 4.747172 18 H 3.216679 2.418091 2.284988 3.873942 4.132046 19 O 3.294378 1.450577 2.044983 2.410822 2.587774 20 O 3.820753 2.298134 2.262528 3.482947 3.470558 11 12 13 14 15 11 H 0.000000 12 C 2.162939 0.000000 13 H 2.523086 1.090902 0.000000 14 H 2.508343 1.088504 1.758881 0.000000 15 H 3.072932 1.090692 1.761884 1.761367 0.000000 16 O 3.944651 4.522118 4.301194 5.528366 4.756048 17 O 4.696841 4.974850 4.929595 6.027702 4.928448 18 H 4.361670 4.863305 5.066754 5.841679 4.823581 19 O 2.656577 3.780016 4.157748 4.567281 4.082473 20 O 3.943023 4.694553 5.114029 5.546072 4.718638 16 17 18 19 20 16 O 0.000000 17 O 1.355882 0.000000 18 H 2.000029 1.199235 0.000000 19 O 2.511184 2.733805 1.961148 0.000000 20 O 2.787703 2.338008 1.173546 1.358245 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 -0.549669 1.895848 -0.792118 2 1 0 -0.342048 1.517276 -1.792051 3 1 0 -1.626971 1.987725 -0.665884 4 1 0 -0.109807 2.886819 -0.697790 5 6 0 0.032118 0.978597 0.261156 6 1 0 -0.205374 1.339910 1.265068 7 6 0 -0.350320 -0.502257 0.128480 8 1 0 -0.139419 -1.020473 1.063074 9 6 0 -1.776369 -0.783822 -0.299761 10 1 0 -1.871230 -1.861558 -0.434068 11 1 0 -1.968310 -0.326347 -1.271008 12 6 0 -2.791053 -0.295307 0.729101 13 1 0 -2.755617 0.788154 0.851255 14 1 0 -3.802090 -0.559587 0.424468 15 1 0 -2.607445 -0.745747 1.705319 16 8 0 1.462477 1.089147 0.065535 17 8 0 2.147246 0.278842 0.909876 18 1 0 2.034623 -0.798660 0.395609 19 8 0 0.551881 -1.059847 -0.861116 20 8 0 1.589076 -1.678874 -0.239939 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2227252 1.3075476 1.0012455 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 522.0939604061 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 = 522.0812083161 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.57D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts77.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.006065 -0.000300 -0.008356 Ang= 1.18 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 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) = -497.830843913 A.U. after 17 cycles NFock= 17 Conv=0.77D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, 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 -0.000034137 0.000093279 -0.000158947 2 1 0.000086118 0.000057099 -0.000034868 3 1 0.000469275 0.000232687 -0.000334533 4 1 0.000020616 0.000030517 0.000025062 5 6 -0.000190849 -0.000300439 -0.000542716 6 1 0.000276316 0.000021124 0.000064962 7 6 -0.000024702 0.000300556 -0.000273064 8 1 -0.000081172 -0.000255352 -0.000129331 9 6 0.000014363 0.000335668 0.000149931 10 1 -0.000042772 -0.000008932 0.000089910 11 1 0.000017217 -0.000051188 -0.000154057 12 6 -0.000130481 0.000010616 0.000101355 13 1 -0.000381869 -0.000611845 0.000336015 14 1 -0.000037678 -0.000000996 -0.000005059 15 1 -0.000041053 -0.000073304 0.000021649 16 8 0.000157829 -0.000204940 0.001133793 17 8 0.000422817 0.000812355 -0.001695475 18 1 -0.000659680 -0.000977053 0.001580279 19 8 -0.000183214 -0.000358465 0.000750945 20 8 0.000343057 0.000948611 -0.000925850 ------------------------------------------------------------------- Cartesian Forces: Max 0.001695475 RMS 0.000475860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001245947 RMS 0.000388919 Search for a saddle point. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.16858 0.00183 0.00205 0.00254 0.00328 Eigenvalues --- 0.00759 0.02190 0.03269 0.03419 0.03492 Eigenvalues --- 0.03821 0.04015 0.04425 0.04450 0.04476 Eigenvalues --- 0.04576 0.05171 0.05517 0.06942 0.07142 Eigenvalues --- 0.07338 0.08782 0.10407 0.11147 0.11969 Eigenvalues --- 0.12272 0.13204 0.14112 0.14397 0.15722 Eigenvalues --- 0.15845 0.16819 0.19458 0.21235 0.21726 Eigenvalues --- 0.23478 0.23891 0.24284 0.25612 0.28152 Eigenvalues --- 0.28599 0.29659 0.31129 0.32496 0.32720 Eigenvalues --- 0.32754 0.32875 0.33278 0.33356 0.33496 Eigenvalues --- 0.33636 0.33754 0.33983 0.41093 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 -0.64890 0.64865 -0.25300 0.24268 -0.07741 R10 D46 D43 A32 A31 1 0.07194 0.07024 0.05675 -0.05640 -0.03670 RFO step: Lambda0=4.172607308D-07 Lambda=-2.65456519D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02347261 RMS(Int)= 0.00047109 Iteration 2 RMS(Cart)= 0.00046203 RMS(Int)= 0.00022020 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00022020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05823 0.00003 0.00000 0.00013 0.00013 2.05836 R2 2.05708 -0.00048 0.00000 -0.00072 -0.00072 2.05636 R3 2.05659 0.00004 0.00000 0.00012 0.00012 2.05671 R4 2.85918 0.00041 0.00000 0.00046 0.00046 2.85964 R5 2.06559 0.00001 0.00000 0.00028 0.00028 2.06587 R6 2.90108 0.00059 0.00000 -0.00096 -0.00077 2.90031 R7 2.73614 0.00012 0.00000 0.00051 0.00055 2.73669 R8 2.05841 0.00000 0.00000 0.00046 0.00046 2.05887 R9 2.86360 0.00047 0.00000 0.00089 0.00089 2.86449 R10 2.74119 -0.00032 0.00000 -0.00152 -0.00141 2.73978 R11 2.06019 0.00000 0.00000 0.00024 0.00024 2.06043 R12 2.06097 0.00011 0.00000 0.00009 0.00009 2.06105 R13 2.88255 0.00048 0.00000 0.00022 0.00022 2.88277 R14 2.06151 -0.00058 0.00000 -0.00090 -0.00090 2.06061 R15 2.05698 0.00004 0.00000 0.00019 0.00019 2.05716 R16 2.06111 0.00005 0.00000 0.00009 0.00009 2.06120 R17 2.56225 -0.00079 0.00000 -0.00264 -0.00266 2.55958 R18 2.26623 -0.00013 0.00000 -0.00130 -0.00151 2.26471 R19 2.21768 -0.00025 0.00000 -0.00097 -0.00118 2.21650 R20 2.56671 -0.00017 0.00000 -0.00120 -0.00120 2.56551 A1 1.90123 -0.00019 0.00000 0.00042 0.00042 1.90165 A2 1.89549 -0.00002 0.00000 -0.00043 -0.00043 1.89506 A3 1.93381 -0.00007 0.00000 -0.00074 -0.00074 1.93307 A4 1.88924 -0.00021 0.00000 -0.00061 -0.00061 1.88863 A5 1.92942 0.00061 0.00000 0.00268 0.00268 1.93210 A6 1.91375 -0.00015 0.00000 -0.00136 -0.00136 1.91239 A7 1.93417 0.00018 0.00000 0.00121 0.00120 1.93536 A8 2.01400 0.00065 0.00000 0.00120 0.00130 2.01530 A9 1.81267 -0.00078 0.00000 -0.00392 -0.00392 1.80875 A10 1.92208 -0.00031 0.00000 0.00025 0.00017 1.92225 A11 1.88966 -0.00005 0.00000 -0.00225 -0.00224 1.88742 A12 1.88396 0.00026 0.00000 0.00311 0.00308 1.88704 A13 1.91402 0.00006 0.00000 0.00256 0.00245 1.91647 A14 2.02427 0.00125 0.00000 0.00286 0.00291 2.02718 A15 1.84919 -0.00063 0.00000 -0.00017 -0.00004 1.84915 A16 1.91376 -0.00071 0.00000 -0.00389 -0.00385 1.90991 A17 1.85672 0.00012 0.00000 -0.00142 -0.00145 1.85526 A18 1.89768 -0.00015 0.00000 -0.00019 -0.00027 1.89740 A19 1.87589 -0.00026 0.00000 -0.00334 -0.00333 1.87256 A20 1.91702 -0.00040 0.00000 0.00211 0.00209 1.91911 A21 1.95614 0.00108 0.00000 0.00327 0.00326 1.95940 A22 1.86465 0.00016 0.00000 -0.00096 -0.00095 1.86370 A23 1.91964 -0.00078 0.00000 -0.00444 -0.00444 1.91520 A24 1.92758 0.00015 0.00000 0.00297 0.00295 1.93053 A25 1.95195 0.00081 0.00000 0.00427 0.00427 1.95622 A26 1.92979 -0.00013 0.00000 -0.00112 -0.00112 1.92867 A27 1.93849 -0.00015 0.00000 -0.00148 -0.00148 1.93700 A28 1.87826 -0.00027 0.00000 -0.00060 -0.00060 1.87766 A29 1.88019 -0.00029 0.00000 -0.00065 -0.00065 1.87954 A30 1.88240 0.00000 0.00000 -0.00052 -0.00052 1.88187 A31 1.94889 0.00075 0.00000 0.00668 0.00644 1.95533 A32 1.79516 0.00003 0.00000 0.00905 0.00790 1.80306 A33 2.79875 -0.00039 0.00000 0.00558 0.00432 2.80307 A34 1.91573 0.00058 0.00000 0.00220 0.00189 1.91762 A35 1.76783 0.00044 0.00000 0.00534 0.00419 1.77201 D1 -3.10776 -0.00033 0.00000 -0.00699 -0.00699 -3.11475 D2 -0.90836 -0.00007 0.00000 -0.00464 -0.00464 -0.91300 D3 1.14986 0.00007 0.00000 -0.00280 -0.00280 1.14706 D4 -0.99825 -0.00020 0.00000 -0.00517 -0.00516 -1.00342 D5 1.20115 0.00006 0.00000 -0.00282 -0.00282 1.19833 D6 -3.02382 0.00020 0.00000 -0.00098 -0.00098 -3.02479 D7 1.08334 -0.00018 0.00000 -0.00512 -0.00511 1.07824 D8 -3.00044 0.00009 0.00000 -0.00276 -0.00277 -3.00321 D9 -0.94222 0.00023 0.00000 -0.00092 -0.00092 -0.94314 D10 -2.85440 -0.00060 0.00000 -0.00515 -0.00515 -2.85955 D11 -0.67536 -0.00056 0.00000 -0.00605 -0.00604 -0.68140 D12 1.43154 -0.00044 0.00000 -0.00463 -0.00461 1.42693 D13 -0.64883 -0.00010 0.00000 -0.00233 -0.00231 -0.65114 D14 1.53021 -0.00006 0.00000 -0.00322 -0.00320 1.52701 D15 -2.64608 0.00006 0.00000 -0.00180 -0.00176 -2.64784 D16 1.41083 -0.00018 0.00000 -0.00306 -0.00310 1.40773 D17 -2.69331 -0.00014 0.00000 -0.00396 -0.00399 -2.69731 D18 -0.58642 -0.00002 0.00000 -0.00254 -0.00255 -0.58898 D19 -3.10137 -0.00019 0.00000 0.00403 0.00414 -3.09722 D20 1.12517 0.00002 0.00000 0.00564 0.00574 1.13091 D21 -0.95519 0.00027 0.00000 0.00486 0.00506 -0.95012 D22 3.05635 -0.00038 0.00000 -0.02832 -0.02824 3.02811 D23 1.03392 -0.00022 0.00000 -0.02644 -0.02636 1.00756 D24 -1.11567 -0.00087 0.00000 -0.03404 -0.03396 -1.14963 D25 -1.04766 0.00006 0.00000 -0.02591 -0.02592 -1.07358 D26 -3.07009 0.00022 0.00000 -0.02403 -0.02403 -3.09412 D27 1.06351 -0.00043 0.00000 -0.03163 -0.03164 1.03187 D28 0.97572 -0.00027 0.00000 -0.02985 -0.02992 0.94581 D29 -1.04671 -0.00011 0.00000 -0.02797 -0.02803 -1.07474 D30 3.08689 -0.00076 0.00000 -0.03557 -0.03564 3.05125 D31 1.70040 -0.00048 0.00000 -0.00526 -0.00549 1.69491 D32 -0.33586 -0.00030 0.00000 -0.00744 -0.00759 -0.34344 D33 -2.39570 0.00055 0.00000 -0.00201 -0.00215 -2.39785 D34 1.10468 0.00013 0.00000 -0.00861 -0.00860 1.09608 D35 -3.08569 0.00024 0.00000 -0.00730 -0.00730 -3.09299 D36 -0.99653 0.00005 0.00000 -0.00966 -0.00965 -1.00618 D37 -3.09280 -0.00003 0.00000 -0.01367 -0.01367 -3.10647 D38 -0.99999 0.00008 0.00000 -0.01237 -0.01237 -1.01235 D39 1.08918 -0.00011 0.00000 -0.01472 -0.01472 1.07446 D40 -1.03895 -0.00022 0.00000 -0.01577 -0.01577 -1.05472 D41 1.05387 -0.00011 0.00000 -0.01446 -0.01447 1.03940 D42 -3.14015 -0.00030 0.00000 -0.01682 -0.01683 3.12621 D43 1.36453 -0.00028 0.00000 -0.03173 -0.03206 1.33247 D44 -0.48281 0.00034 0.00000 0.15739 0.15743 -0.32538 D45 0.14875 -0.00037 0.00000 -0.15447 -0.15445 -0.00570 D46 -1.01386 -0.00029 0.00000 0.02775 0.02769 -0.98616 Item Value Threshold Converged? Maximum Force 0.001246 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.104252 0.001800 NO RMS Displacement 0.023598 0.001200 NO Predicted change in Energy=-1.405532D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.483395 1.932379 -0.769640 2 1 0 -0.272719 1.565133 -1.773225 3 1 0 -1.558528 2.057374 -0.657416 4 1 0 -0.013485 2.906908 -0.651248 5 6 0 0.056201 0.979198 0.274500 6 1 0 -0.177813 1.332002 1.282407 7 6 0 -0.372097 -0.485933 0.114818 8 1 0 -0.184248 -1.028473 1.040771 9 6 0 -1.803901 -0.719260 -0.324737 10 1 0 -1.917618 -1.788710 -0.504116 11 1 0 -1.987358 -0.219071 -1.276418 12 6 0 -2.812423 -0.262967 0.724940 13 1 0 -2.755673 0.810372 0.908659 14 1 0 -3.827317 -0.488078 0.401865 15 1 0 -2.644090 -0.771230 1.675229 16 8 0 1.491218 1.051233 0.093388 17 8 0 2.150921 0.206650 0.921678 18 1 0 1.987086 -0.864907 0.410629 19 8 0 0.517923 -1.055209 -0.878056 20 8 0 1.535193 -1.711574 -0.263682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089237 0.000000 3 H 1.088177 1.772184 0.000000 4 H 1.088365 1.768162 1.763209 0.000000 5 C 1.513256 2.155153 2.153666 2.139609 0.000000 6 H 2.159798 3.065982 2.489066 2.499270 1.093211 7 C 2.577379 2.789526 2.910734 3.496688 1.534779 8 H 3.483349 3.827950 3.780864 4.287110 2.162344 9 C 2.995474 3.108230 2.807237 4.057252 2.589174 10 H 3.996748 3.945199 3.865851 5.069141 3.487623 11 H 2.673474 2.523923 2.397761 3.749501 2.831488 12 C 3.532377 4.004108 2.977775 4.447028 3.158303 13 H 3.039545 3.731920 2.332544 3.787923 2.887437 14 H 4.291019 4.645628 3.570546 5.213472 4.153411 15 H 4.237392 4.793103 3.823699 5.085398 3.509645 16 O 2.328161 2.619125 3.298026 2.502427 1.448194 17 O 3.574677 3.870660 4.436071 3.801334 2.324548 18 H 3.914220 3.972535 4.717184 4.399597 2.673495 19 O 3.152788 2.879694 3.748133 4.004024 2.383356 20 O 4.196318 4.035354 4.891943 4.886613 3.117261 6 7 8 9 10 6 H 0.000000 7 C 2.169308 0.000000 8 H 2.372820 1.089508 0.000000 9 C 3.071604 1.515820 2.140911 0.000000 10 H 3.994675 2.113987 2.443196 1.090335 0.000000 11 H 3.496837 2.148446 3.045604 1.090662 1.750737 12 C 3.129835 2.525303 2.755550 1.525498 2.153868 13 H 2.656529 2.827016 3.164021 2.183325 3.074653 14 H 4.172160 3.467123 3.737937 2.162315 2.481813 15 H 3.265029 2.770961 2.553338 2.169903 2.512483 16 O 2.068396 2.415633 2.833708 3.763946 4.476880 17 O 2.611425 2.737940 2.644376 4.248702 4.750511 18 H 3.205182 2.407669 2.266831 3.864396 4.115445 19 O 3.293999 1.449832 2.043443 2.410372 2.570937 20 O 3.819442 2.298525 2.263781 3.483958 3.462032 11 12 13 14 15 11 H 0.000000 12 C 2.165201 0.000000 13 H 2.534684 1.090426 0.000000 14 H 2.504885 1.088605 1.758190 0.000000 15 H 3.073825 1.090741 1.761120 1.761152 0.000000 16 O 3.948485 4.543931 4.331139 5.545399 4.787940 17 O 4.705126 4.989392 4.943613 6.040875 4.951385 18 H 4.365711 4.847310 5.054538 5.826607 4.801643 19 O 2.671002 3.780007 4.170033 4.565188 4.074094 20 O 3.957470 4.688028 5.113328 5.540434 4.702131 16 17 18 19 20 16 O 0.000000 17 O 1.354471 0.000000 18 H 2.004525 1.198435 0.000000 19 O 2.515573 2.738250 1.963508 0.000000 20 O 2.786133 2.337474 1.172923 1.357611 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 -0.506179 1.916910 -0.787084 2 1 0 -0.293302 1.542378 -1.787507 3 1 0 -1.582545 2.029233 -0.673299 4 1 0 -0.048527 2.898516 -0.679639 5 6 0 0.048207 0.981210 0.265089 6 1 0 -0.187809 1.341047 1.270038 7 6 0 -0.361640 -0.490812 0.121138 8 1 0 -0.164537 -1.021615 1.051958 9 6 0 -1.791418 -0.746852 -0.312322 10 1 0 -1.891841 -1.819410 -0.480737 11 1 0 -1.983649 -0.258595 -1.268459 12 6 0 -2.803102 -0.293046 0.735389 13 1 0 -2.759680 0.782715 0.908252 14 1 0 -3.815822 -0.534363 0.417230 15 1 0 -2.625893 -0.789583 1.690253 16 8 0 1.481726 1.069814 0.079515 17 8 0 2.154277 0.242078 0.914453 18 1 0 2.002944 -0.836547 0.414539 19 8 0 0.533144 -1.058536 -0.868338 20 8 0 1.560283 -1.695635 -0.250116 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2140019 1.3031997 0.9992846 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 521.7259765348 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 521.7132693686 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.61D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts77.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.005088 0.000693 0.006715 Ang= -0.97 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 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) = -497.830976680 A.U. after 17 cycles NFock= 17 Conv=0.61D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, 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 -0.000012568 -0.000006279 0.000014404 2 1 -0.000004844 -0.000002437 0.000005719 3 1 -0.000005319 -0.000003578 0.000010088 4 1 -0.000004548 -0.000004952 0.000000746 5 6 0.000033932 0.000029574 0.000036594 6 1 -0.000020942 0.000003932 -0.000006143 7 6 0.000017764 -0.000016541 0.000035519 8 1 -0.000004761 0.000026630 0.000016650 9 6 0.000003751 -0.000038331 -0.000014868 10 1 0.000015338 0.000000028 -0.000006156 11 1 -0.000003452 0.000014623 0.000014488 12 6 -0.000004287 -0.000012090 -0.000007213 13 1 0.000032925 0.000029632 -0.000005466 14 1 0.000004917 0.000008167 -0.000005663 15 1 -0.000004191 -0.000005077 -0.000006232 16 8 -0.000042330 0.000044854 -0.000111006 17 8 0.000111797 -0.000019947 0.000027408 18 1 -0.000219771 -0.000057844 0.000086981 19 8 0.000027085 0.000003709 -0.000009195 20 8 0.000079503 0.000005925 -0.000076655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219771 RMS 0.000043636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091709 RMS 0.000025436 Search for a saddle point. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.16860 0.00132 0.00199 0.00259 0.00327 Eigenvalues --- 0.00677 0.02198 0.03270 0.03423 0.03500 Eigenvalues --- 0.03823 0.04016 0.04425 0.04451 0.04477 Eigenvalues --- 0.04577 0.05157 0.05526 0.06943 0.07145 Eigenvalues --- 0.07342 0.08831 0.10411 0.11158 0.11972 Eigenvalues --- 0.12274 0.13205 0.14115 0.14400 0.15720 Eigenvalues --- 0.15855 0.16817 0.19470 0.21268 0.21729 Eigenvalues --- 0.23481 0.23959 0.24314 0.25615 0.28179 Eigenvalues --- 0.28647 0.29666 0.31084 0.32496 0.32721 Eigenvalues --- 0.32749 0.32880 0.33275 0.33355 0.33490 Eigenvalues --- 0.33651 0.33766 0.34000 0.41283 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 0.64893 -0.64854 0.25343 -0.24330 0.07843 R10 D46 A32 D43 A31 1 -0.07291 -0.06584 0.05513 -0.05466 0.03757 RFO step: Lambda0=1.914375602D-11 Lambda=-3.46357073D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00265189 RMS(Int)= 0.00001732 Iteration 2 RMS(Cart)= 0.00001673 RMS(Int)= 0.00000867 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05836 -0.00001 0.00000 -0.00002 -0.00002 2.05834 R2 2.05636 0.00001 0.00000 -0.00001 -0.00001 2.05635 R3 2.05671 -0.00001 0.00000 -0.00004 -0.00004 2.05667 R4 2.85964 -0.00002 0.00000 -0.00003 -0.00003 2.85961 R5 2.06587 0.00000 0.00000 -0.00002 -0.00002 2.06585 R6 2.90031 0.00000 0.00000 0.00046 0.00046 2.90077 R7 2.73669 -0.00002 0.00000 -0.00050 -0.00050 2.73619 R8 2.05887 0.00000 0.00000 0.00004 0.00004 2.05891 R9 2.86449 -0.00003 0.00000 -0.00007 -0.00007 2.86441 R10 2.73978 0.00002 0.00000 0.00004 0.00004 2.73983 R11 2.06043 0.00000 0.00000 -0.00003 -0.00003 2.06040 R12 2.06105 -0.00001 0.00000 -0.00004 -0.00004 2.06101 R13 2.88277 -0.00003 0.00000 -0.00006 -0.00006 2.88271 R14 2.06061 0.00003 0.00000 0.00008 0.00008 2.06069 R15 2.05716 0.00000 0.00000 -0.00004 -0.00004 2.05713 R16 2.06120 0.00000 0.00000 -0.00004 -0.00004 2.06117 R17 2.55958 0.00008 0.00000 0.00079 0.00079 2.56037 R18 2.26471 0.00003 0.00000 0.00036 0.00035 2.26507 R19 2.21650 -0.00003 0.00000 -0.00095 -0.00096 2.21555 R20 2.56551 -0.00004 0.00000 0.00006 0.00006 2.56557 A1 1.90165 0.00001 0.00000 -0.00006 -0.00006 1.90159 A2 1.89506 0.00000 0.00000 0.00002 0.00002 1.89508 A3 1.93307 0.00000 0.00000 0.00007 0.00007 1.93314 A4 1.88863 0.00000 0.00000 0.00002 0.00002 1.88866 A5 1.93210 -0.00002 0.00000 -0.00007 -0.00007 1.93204 A6 1.91239 0.00001 0.00000 0.00001 0.00001 1.91240 A7 1.93536 -0.00002 0.00000 -0.00024 -0.00024 1.93512 A8 2.01530 -0.00002 0.00000 -0.00009 -0.00008 2.01522 A9 1.80875 0.00004 0.00000 0.00037 0.00037 1.80911 A10 1.92225 0.00002 0.00000 -0.00014 -0.00014 1.92211 A11 1.88742 0.00001 0.00000 0.00029 0.00029 1.88771 A12 1.88704 -0.00002 0.00000 -0.00013 -0.00013 1.88690 A13 1.91647 0.00000 0.00000 -0.00009 -0.00010 1.91638 A14 2.02718 -0.00005 0.00000 0.00002 0.00002 2.02721 A15 1.84915 0.00004 0.00000 0.00020 0.00021 1.84936 A16 1.90991 0.00003 0.00000 0.00000 0.00000 1.90992 A17 1.85526 0.00000 0.00000 0.00040 0.00040 1.85567 A18 1.89740 -0.00002 0.00000 -0.00050 -0.00050 1.89690 A19 1.87256 0.00001 0.00000 0.00017 0.00017 1.87272 A20 1.91911 0.00001 0.00000 -0.00024 -0.00024 1.91887 A21 1.95940 -0.00004 0.00000 -0.00021 -0.00021 1.95919 A22 1.86370 0.00000 0.00000 0.00018 0.00018 1.86387 A23 1.91520 0.00003 0.00000 0.00035 0.00035 1.91555 A24 1.93053 -0.00001 0.00000 -0.00021 -0.00021 1.93032 A25 1.95622 -0.00004 0.00000 -0.00036 -0.00036 1.95586 A26 1.92867 0.00000 0.00000 0.00010 0.00010 1.92877 A27 1.93700 0.00000 0.00000 0.00003 0.00003 1.93704 A28 1.87766 0.00002 0.00000 0.00012 0.00012 1.87778 A29 1.87954 0.00002 0.00000 0.00000 0.00000 1.87954 A30 1.88187 0.00000 0.00000 0.00011 0.00011 1.88198 A31 1.95533 -0.00009 0.00000 -0.00044 -0.00045 1.95488 A32 1.80306 -0.00002 0.00000 0.00007 0.00003 1.80309 A33 2.80307 0.00007 0.00000 0.00146 0.00141 2.80448 A34 1.91762 -0.00005 0.00000 0.00008 0.00007 1.91769 A35 1.77201 -0.00005 0.00000 -0.00049 -0.00054 1.77148 D1 -3.11475 0.00002 0.00000 0.00002 0.00002 -3.11473 D2 -0.91300 0.00001 0.00000 -0.00045 -0.00045 -0.91345 D3 1.14706 -0.00001 0.00000 -0.00041 -0.00041 1.14665 D4 -1.00342 0.00001 0.00000 -0.00005 -0.00005 -1.00347 D5 1.19833 0.00000 0.00000 -0.00052 -0.00052 1.19781 D6 -3.02479 -0.00001 0.00000 -0.00048 -0.00048 -3.02527 D7 1.07824 0.00001 0.00000 -0.00006 -0.00006 1.07818 D8 -3.00321 0.00000 0.00000 -0.00053 -0.00053 -3.00373 D9 -0.94314 -0.00002 0.00000 -0.00049 -0.00049 -0.94363 D10 -2.85955 0.00003 0.00000 0.00357 0.00357 -2.85598 D11 -0.68140 0.00004 0.00000 0.00351 0.00351 -0.67789 D12 1.42693 0.00001 0.00000 0.00304 0.00304 1.42997 D13 -0.65114 0.00001 0.00000 0.00305 0.00305 -0.64808 D14 1.52701 0.00001 0.00000 0.00299 0.00299 1.53001 D15 -2.64784 -0.00001 0.00000 0.00252 0.00252 -2.64532 D16 1.40773 0.00002 0.00000 0.00325 0.00325 1.41098 D17 -2.69731 0.00002 0.00000 0.00319 0.00319 -2.69412 D18 -0.58898 0.00000 0.00000 0.00272 0.00272 -0.58626 D19 -3.09722 0.00001 0.00000 -0.00305 -0.00304 -3.10027 D20 1.13091 0.00000 0.00000 -0.00309 -0.00308 1.12783 D21 -0.95012 -0.00001 0.00000 -0.00301 -0.00300 -0.95313 D22 3.02811 0.00001 0.00000 0.00015 0.00015 3.02826 D23 1.00756 0.00000 0.00000 -0.00003 -0.00002 1.00754 D24 -1.14963 0.00003 0.00000 0.00057 0.00057 -1.14906 D25 -1.07358 -0.00001 0.00000 0.00004 0.00004 -1.07353 D26 -3.09412 -0.00001 0.00000 -0.00013 -0.00013 -3.09426 D27 1.03187 0.00001 0.00000 0.00046 0.00046 1.03233 D28 0.94581 0.00000 0.00000 0.00025 0.00024 0.94605 D29 -1.07474 -0.00001 0.00000 0.00007 0.00007 -1.07467 D30 3.05125 0.00002 0.00000 0.00067 0.00066 3.05192 D31 1.69491 0.00005 0.00000 -0.00116 -0.00117 1.69375 D32 -0.34344 0.00003 0.00000 -0.00134 -0.00135 -0.34479 D33 -2.39785 0.00001 0.00000 -0.00130 -0.00131 -2.39915 D34 1.09608 -0.00002 0.00000 -0.00423 -0.00423 1.09185 D35 -3.09299 -0.00002 0.00000 -0.00424 -0.00424 -3.09723 D36 -1.00618 -0.00001 0.00000 -0.00401 -0.00401 -1.01019 D37 -3.10647 -0.00001 0.00000 -0.00391 -0.00391 -3.11038 D38 -1.01235 -0.00001 0.00000 -0.00393 -0.00393 -1.01628 D39 1.07446 0.00000 0.00000 -0.00370 -0.00370 1.07076 D40 -1.05472 0.00000 0.00000 -0.00361 -0.00361 -1.05833 D41 1.03940 0.00000 0.00000 -0.00362 -0.00362 1.03578 D42 3.12621 0.00001 0.00000 -0.00339 -0.00339 3.12282 D43 1.33247 0.00002 0.00000 -0.00405 -0.00405 1.32842 D44 -0.32538 0.00003 0.00000 0.03149 0.03149 -0.29389 D45 -0.00570 -0.00005 0.00000 -0.03065 -0.03065 -0.03635 D46 -0.98616 0.00004 0.00000 0.00453 0.00452 -0.98164 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.009502 0.001800 NO RMS Displacement 0.002659 0.001200 NO Predicted change in Energy=-1.731569D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.485575 1.932147 -0.768227 2 1 0 -0.277230 1.565482 -1.772502 3 1 0 -1.560496 2.056442 -0.653284 4 1 0 -0.015946 2.906876 -0.650560 5 6 0 0.057085 0.978827 0.274174 6 1 0 -0.174751 1.331297 1.282691 7 6 0 -0.371489 -0.486555 0.115184 8 1 0 -0.184331 -1.028425 1.041693 9 6 0 -1.803032 -0.719909 -0.325074 10 1 0 -1.917054 -1.789435 -0.503694 11 1 0 -1.985569 -0.220231 -1.277175 12 6 0 -2.811864 -0.261904 0.723512 13 1 0 -2.751561 0.811022 0.908768 14 1 0 -3.826952 -0.483049 0.398382 15 1 0 -2.646811 -0.772034 1.673354 16 8 0 1.491392 1.050878 0.089591 17 8 0 2.152990 0.208392 0.919184 18 1 0 1.984264 -0.865368 0.413944 19 8 0 0.518469 -1.056782 -0.877233 20 8 0 1.536338 -1.711835 -0.262382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089228 0.000000 3 H 1.088172 1.772135 0.000000 4 H 1.088344 1.768151 1.763202 0.000000 5 C 1.513241 2.155183 2.153602 2.139589 0.000000 6 H 2.159605 3.065868 2.488800 2.499025 1.093201 7 C 2.577509 2.789821 2.910519 3.496877 1.535024 8 H 3.483037 3.828404 3.779310 4.287035 2.162505 9 C 2.994241 3.105822 2.806185 4.056253 2.589370 10 H 3.996158 3.943901 3.865266 5.068640 3.487918 11 H 2.672403 2.520424 2.398576 3.748447 2.831406 12 C 3.528564 3.999223 2.972577 4.443692 3.157876 13 H 3.033798 3.725685 2.325880 3.782552 2.884330 14 H 4.284735 4.637859 3.562561 5.207268 4.151897 15 H 4.236137 4.790909 3.820157 5.084919 3.512018 16 O 2.328279 2.619204 3.298036 2.502922 1.447929 17 O 3.575012 3.872058 4.435981 3.801341 2.324312 18 H 3.914552 3.975416 4.716066 4.400435 2.671069 19 O 3.154945 2.882865 3.750255 4.005941 2.383761 20 O 4.197930 4.038601 4.893169 4.888022 3.117009 6 7 8 9 10 6 H 0.000000 7 C 2.169415 0.000000 8 H 2.372016 1.089527 0.000000 9 C 3.073052 1.515783 2.140894 0.000000 10 H 3.995716 2.114066 2.443294 1.090317 0.000000 11 H 3.498458 2.148220 3.045453 1.090639 1.750819 12 C 3.131346 2.525066 2.755489 1.525465 2.154081 13 H 2.655269 2.824576 3.160997 2.183077 3.074707 14 H 4.172819 3.467051 3.738980 2.162347 2.483565 15 H 3.269204 2.772451 2.555101 2.169884 2.511412 16 O 2.068370 2.415508 2.835145 3.763092 4.476256 17 O 2.609872 2.739043 2.647224 4.249709 4.751962 18 H 3.200219 2.404647 2.263507 3.861465 4.112936 19 O 3.293743 1.449853 2.043773 2.409923 2.570619 20 O 3.817817 2.298623 2.264589 3.484141 3.462682 11 12 13 14 15 11 H 0.000000 12 C 2.165005 0.000000 13 H 2.535463 1.090471 0.000000 14 H 2.503449 1.088586 1.758289 0.000000 15 H 3.073654 1.090722 1.761144 1.761192 0.000000 16 O 3.946267 4.543485 4.327959 5.543741 4.791246 17 O 4.704825 4.990915 4.941446 6.042270 4.956622 18 H 4.362987 4.843846 5.048086 5.823800 4.800175 19 O 2.670202 3.779594 4.167924 4.564981 4.074994 20 O 3.957084 4.688405 5.111015 5.541787 4.704151 16 17 18 19 20 16 O 0.000000 17 O 1.354887 0.000000 18 H 2.005025 1.198622 0.000000 19 O 2.514668 2.738510 1.962736 0.000000 20 O 2.785407 2.337441 1.172417 1.357643 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 -0.510009 1.916462 -0.785176 2 1 0 -0.299267 1.542632 -1.786304 3 1 0 -1.586216 2.027435 -0.668632 4 1 0 -0.053258 2.898541 -0.678445 5 6 0 0.048057 0.980968 0.265211 6 1 0 -0.185973 1.340330 1.270783 7 6 0 -0.361137 -0.491556 0.121927 8 1 0 -0.164373 -1.021593 1.053278 9 6 0 -1.790508 -0.748514 -0.312203 10 1 0 -1.890562 -1.821204 -0.479881 11 1 0 -1.982149 -0.260856 -1.268736 12 6 0 -2.802782 -0.293677 0.734444 13 1 0 -2.756472 0.781757 0.908867 14 1 0 -3.815613 -0.531681 0.414213 15 1 0 -2.628489 -0.792043 1.688869 16 8 0 1.480795 1.070450 0.076128 17 8 0 2.155762 0.245251 0.912301 18 1 0 2.000247 -0.835666 0.418207 19 8 0 0.533926 -1.059637 -0.867123 20 8 0 1.562066 -1.694782 -0.248486 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2152325 1.3033683 0.9989346 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 521.7351749288 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 521.7224656279 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.61D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts77.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000235 -0.000148 -0.000387 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 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) = -497.830977375 A.U. after 15 cycles NFock= 15 Conv=0.77D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, 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 0.000011540 -0.000000793 -0.000010123 2 1 0.000004036 0.000002700 -0.000003953 3 1 0.000016594 0.000013076 -0.000013306 4 1 0.000003516 0.000004536 0.000001062 5 6 -0.000028050 -0.000016100 -0.000023880 6 1 0.000007307 0.000002784 0.000002416 7 6 0.000004655 0.000003456 0.000008891 8 1 0.000012845 -0.000006042 -0.000003979 9 6 0.000000036 0.000014774 0.000006145 10 1 -0.000003888 -0.000001304 -0.000007473 11 1 -0.000003759 0.000003237 -0.000005339 12 6 0.000001818 -0.000004133 0.000010686 13 1 -0.000017187 -0.000014522 0.000009418 14 1 -0.000004822 -0.000002502 0.000000015 15 1 -0.000001235 -0.000001993 0.000003667 16 8 0.000076673 -0.000068674 0.000095619 17 8 -0.000094489 0.000053546 -0.000045231 18 1 0.000070327 0.000043954 -0.000058403 19 8 0.000036241 -0.000029445 0.000026049 20 8 -0.000092159 0.000003446 0.000007718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095619 RMS 0.000031464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124987 RMS 0.000020506 Search for a saddle point. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16860 0.00179 0.00196 0.00256 0.00282 Eigenvalues --- 0.00740 0.02253 0.03270 0.03424 0.03502 Eigenvalues --- 0.03825 0.04124 0.04433 0.04451 0.04485 Eigenvalues --- 0.04584 0.05169 0.05527 0.06943 0.07144 Eigenvalues --- 0.07348 0.08830 0.10413 0.11172 0.11973 Eigenvalues --- 0.12276 0.13217 0.14118 0.14464 0.15723 Eigenvalues --- 0.15867 0.16824 0.19479 0.21293 0.21732 Eigenvalues --- 0.23482 0.23992 0.24333 0.25618 0.28158 Eigenvalues --- 0.28624 0.29664 0.31182 0.32497 0.32724 Eigenvalues --- 0.32758 0.32881 0.33279 0.33357 0.33507 Eigenvalues --- 0.33654 0.33768 0.34009 0.41195 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 0.64890 -0.64856 0.25352 -0.24322 0.07864 R10 D46 A32 D43 A31 1 -0.07312 -0.06502 0.05501 -0.05426 0.03781 RFO step: Lambda0=7.532210966D-12 Lambda=-8.48910927D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138827 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05834 0.00000 0.00000 0.00001 0.00001 2.05835 R2 2.05635 -0.00002 0.00000 0.00001 0.00001 2.05636 R3 2.05667 0.00001 0.00000 0.00002 0.00002 2.05669 R4 2.85961 0.00002 0.00000 -0.00001 -0.00001 2.85960 R5 2.06585 0.00000 0.00000 0.00002 0.00002 2.06587 R6 2.90077 0.00002 0.00000 -0.00020 -0.00019 2.90058 R7 2.73619 0.00001 0.00000 0.00023 0.00023 2.73642 R8 2.05891 0.00000 0.00000 -0.00002 -0.00002 2.05889 R9 2.86441 0.00002 0.00000 0.00001 0.00001 2.86442 R10 2.73983 -0.00001 0.00000 0.00002 0.00002 2.73985 R11 2.06040 0.00000 0.00000 0.00002 0.00002 2.06042 R12 2.06101 0.00001 0.00000 0.00001 0.00001 2.06102 R13 2.88271 0.00002 0.00000 0.00001 0.00001 2.88272 R14 2.06069 -0.00001 0.00000 0.00000 0.00000 2.06069 R15 2.05713 0.00000 0.00000 0.00002 0.00002 2.05715 R16 2.06117 0.00000 0.00000 0.00001 0.00001 2.06118 R17 2.56037 -0.00012 0.00000 -0.00039 -0.00039 2.55998 R18 2.26507 -0.00002 0.00000 -0.00009 -0.00009 2.26498 R19 2.21555 0.00001 0.00000 0.00030 0.00030 2.21585 R20 2.56557 -0.00006 0.00000 -0.00012 -0.00012 2.56545 A1 1.90159 -0.00001 0.00000 0.00004 0.00004 1.90163 A2 1.89508 0.00000 0.00000 0.00000 0.00000 1.89508 A3 1.93314 0.00000 0.00000 0.00002 0.00002 1.93316 A4 1.88866 -0.00001 0.00000 -0.00004 -0.00004 1.88861 A5 1.93204 0.00003 0.00000 -0.00001 -0.00001 1.93202 A6 1.91240 -0.00001 0.00000 -0.00001 -0.00001 1.91239 A7 1.93512 0.00001 0.00000 0.00002 0.00002 1.93515 A8 2.01522 0.00003 0.00000 0.00007 0.00007 2.01528 A9 1.80911 -0.00003 0.00000 -0.00006 -0.00006 1.80906 A10 1.92211 -0.00001 0.00000 0.00005 0.00005 1.92216 A11 1.88771 -0.00001 0.00000 -0.00010 -0.00010 1.88761 A12 1.88690 0.00001 0.00000 0.00000 0.00000 1.88691 A13 1.91638 0.00000 0.00000 -0.00003 -0.00003 1.91635 A14 2.02721 0.00005 0.00000 -0.00003 -0.00003 2.02718 A15 1.84936 -0.00002 0.00000 -0.00008 -0.00008 1.84928 A16 1.90992 -0.00002 0.00000 0.00008 0.00008 1.90999 A17 1.85567 0.00000 0.00000 -0.00013 -0.00013 1.85553 A18 1.89690 -0.00001 0.00000 0.00017 0.00017 1.89707 A19 1.87272 -0.00001 0.00000 -0.00004 -0.00004 1.87269 A20 1.91887 -0.00001 0.00000 0.00012 0.00012 1.91899 A21 1.95919 0.00003 0.00000 -0.00001 -0.00001 1.95918 A22 1.86387 0.00000 0.00000 -0.00007 -0.00007 1.86381 A23 1.91555 -0.00003 0.00000 0.00000 0.00000 1.91555 A24 1.93032 0.00001 0.00000 -0.00001 -0.00001 1.93032 A25 1.95586 0.00003 0.00000 0.00003 0.00003 1.95589 A26 1.92877 -0.00001 0.00000 -0.00001 -0.00001 1.92876 A27 1.93704 0.00000 0.00000 0.00000 0.00000 1.93704 A28 1.87778 -0.00001 0.00000 -0.00003 -0.00003 1.87776 A29 1.87954 -0.00001 0.00000 0.00002 0.00002 1.87956 A30 1.88198 0.00000 0.00000 -0.00002 -0.00002 1.88197 A31 1.95488 0.00001 0.00000 0.00013 0.00013 1.95501 A32 1.80309 0.00000 0.00000 -0.00001 -0.00002 1.80307 A33 2.80448 0.00000 0.00000 -0.00019 -0.00020 2.80428 A34 1.91769 0.00000 0.00000 -0.00008 -0.00008 1.91761 A35 1.77148 0.00000 0.00000 0.00000 0.00000 1.77147 D1 -3.11473 -0.00002 0.00000 0.00027 0.00027 -3.11445 D2 -0.91345 0.00000 0.00000 0.00042 0.00042 -0.91303 D3 1.14665 0.00000 0.00000 0.00042 0.00042 1.14707 D4 -1.00347 -0.00001 0.00000 0.00033 0.00033 -1.00313 D5 1.19781 0.00000 0.00000 0.00048 0.00048 1.19828 D6 -3.02527 0.00001 0.00000 0.00048 0.00048 -3.02480 D7 1.07818 -0.00001 0.00000 0.00026 0.00026 1.07844 D8 -3.00373 0.00001 0.00000 0.00041 0.00041 -3.00332 D9 -0.94363 0.00001 0.00000 0.00041 0.00041 -0.94322 D10 -2.85598 -0.00003 0.00000 -0.00165 -0.00165 -2.85763 D11 -0.67789 -0.00003 0.00000 -0.00159 -0.00159 -0.67948 D12 1.42997 -0.00003 0.00000 -0.00145 -0.00145 1.42852 D13 -0.64808 -0.00001 0.00000 -0.00153 -0.00153 -0.64961 D14 1.53001 -0.00001 0.00000 -0.00147 -0.00147 1.52854 D15 -2.64532 -0.00001 0.00000 -0.00132 -0.00132 -2.64664 D16 1.41098 -0.00002 0.00000 -0.00162 -0.00162 1.40936 D17 -2.69412 -0.00001 0.00000 -0.00156 -0.00156 -2.69568 D18 -0.58626 -0.00001 0.00000 -0.00141 -0.00141 -0.58767 D19 -3.10027 -0.00001 0.00000 0.00141 0.00141 -3.09886 D20 1.12783 0.00000 0.00000 0.00146 0.00146 1.12929 D21 -0.95313 0.00001 0.00000 0.00145 0.00145 -0.95167 D22 3.02826 -0.00002 0.00000 -0.00116 -0.00116 3.02711 D23 1.00754 -0.00001 0.00000 -0.00112 -0.00112 1.00642 D24 -1.14906 -0.00004 0.00000 -0.00119 -0.00119 -1.15024 D25 -1.07353 0.00000 0.00000 -0.00115 -0.00115 -1.07468 D26 -3.09426 0.00000 0.00000 -0.00111 -0.00111 -3.09537 D27 1.03233 -0.00002 0.00000 -0.00118 -0.00118 1.03115 D28 0.94605 -0.00001 0.00000 -0.00117 -0.00117 0.94488 D29 -1.07467 -0.00001 0.00000 -0.00113 -0.00113 -1.07580 D30 3.05192 -0.00003 0.00000 -0.00120 -0.00120 3.05072 D31 1.69375 -0.00001 0.00000 0.00065 0.00065 1.69440 D32 -0.34479 -0.00001 0.00000 0.00078 0.00078 -0.34401 D33 -2.39915 0.00002 0.00000 0.00068 0.00068 -2.39848 D34 1.09185 0.00001 0.00000 0.00075 0.00075 1.09260 D35 -3.09723 0.00001 0.00000 0.00073 0.00073 -3.09650 D36 -1.01019 0.00000 0.00000 0.00070 0.00070 -1.00949 D37 -3.11038 0.00000 0.00000 0.00070 0.00070 -3.10968 D38 -1.01628 0.00001 0.00000 0.00068 0.00068 -1.01560 D39 1.07076 0.00000 0.00000 0.00065 0.00065 1.07141 D40 -1.05833 -0.00001 0.00000 0.00062 0.00062 -1.05771 D41 1.03578 0.00000 0.00000 0.00060 0.00060 1.03637 D42 3.12282 -0.00001 0.00000 0.00057 0.00057 3.12338 D43 1.32842 -0.00001 0.00000 0.00122 0.00122 1.32964 D44 -0.29389 -0.00002 0.00000 -0.01033 -0.01033 -0.30421 D45 -0.03635 0.00001 0.00000 0.00983 0.00983 -0.02652 D46 -0.98164 -0.00001 0.00000 -0.00125 -0.00125 -0.98289 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004410 0.001800 NO RMS Displacement 0.001388 0.001200 NO Predicted change in Energy=-4.244520D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484391 1.932308 -0.769407 2 1 0 -0.275151 1.565093 -1.773297 3 1 0 -1.559377 2.057175 -0.655618 4 1 0 -0.014449 2.906891 -0.651684 5 6 0 0.056730 0.979247 0.274021 6 1 0 -0.176255 1.332138 1.282134 7 6 0 -0.371781 -0.486046 0.115031 8 1 0 -0.184344 -1.027954 1.041451 9 6 0 -1.803414 -0.719398 -0.324954 10 1 0 -1.917086 -1.788769 -0.504767 11 1 0 -1.986603 -0.218745 -1.276425 12 6 0 -2.811998 -0.263011 0.724580 13 1 0 -2.752550 0.809838 0.910570 14 1 0 -3.827099 -0.484811 0.399905 15 1 0 -2.645938 -0.773695 1.673955 16 8 0 1.491401 1.051072 0.091241 17 8 0 2.151795 0.207680 0.920540 18 1 0 1.984592 -0.865273 0.413197 19 8 0 0.518191 -1.056123 -0.877474 20 8 0 1.535605 -1.711781 -0.262652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089231 0.000000 3 H 1.088180 1.772171 0.000000 4 H 1.088355 1.768164 1.763189 0.000000 5 C 1.513235 2.155197 2.153592 2.139582 0.000000 6 H 2.159623 3.065894 2.488692 2.499137 1.093209 7 C 2.577469 2.789675 2.910714 3.496793 1.534921 8 H 3.483158 3.828177 3.780050 4.287024 2.162388 9 C 2.994813 3.106797 2.806822 4.056738 2.589266 10 H 3.996131 3.943793 3.865488 5.068613 3.487745 11 H 2.672217 2.521513 2.397444 3.748239 2.830950 12 C 3.531172 4.002118 2.976116 4.446197 3.158450 13 H 3.037566 3.729753 2.330763 3.786221 2.885471 14 H 4.287592 4.641255 3.566284 5.210161 4.152522 15 H 4.238485 4.793131 3.823787 5.087243 3.512411 16 O 2.328315 2.619433 3.298074 2.502717 1.448050 17 O 3.574877 3.871614 4.435956 3.801348 2.324350 18 H 3.914191 3.974150 4.716225 4.399927 2.671755 19 O 3.153978 2.881434 3.749418 4.005018 2.383615 20 O 4.197210 4.037175 4.892685 4.887345 3.117165 6 7 8 9 10 6 H 0.000000 7 C 2.169367 0.000000 8 H 2.372347 1.089519 0.000000 9 C 3.072324 1.515788 2.140948 0.000000 10 H 3.995443 2.114049 2.443772 1.090325 0.000000 11 H 3.496974 2.148314 3.045572 1.090647 1.750789 12 C 3.130896 2.525066 2.755016 1.525468 2.154090 13 H 2.654835 2.824935 3.160742 2.183103 3.074725 14 H 4.172324 3.467042 3.738483 2.162348 2.483322 15 H 3.269157 2.772143 2.554243 2.169891 2.511659 16 O 2.068406 2.415521 2.834319 3.763455 4.476349 17 O 2.610551 2.738346 2.645554 4.249048 4.751116 18 H 3.202019 2.405246 2.263945 3.862012 4.113221 19 O 3.293927 1.449864 2.043679 2.410086 2.570263 20 O 3.818674 2.298519 2.264183 3.483928 3.462025 11 12 13 14 15 11 H 0.000000 12 C 2.165008 0.000000 13 H 2.535272 1.090472 0.000000 14 H 2.503657 1.088595 1.758280 0.000000 15 H 3.073668 1.090727 1.761164 1.761192 0.000000 16 O 3.947083 4.543917 4.329043 5.544425 4.790859 17 O 4.704768 4.989910 4.941184 6.041339 4.954692 18 H 4.363853 4.844271 5.049147 5.824146 4.799969 19 O 2.671022 3.779652 4.168532 4.565046 4.074465 20 O 3.957631 4.687773 5.111094 5.541031 4.702738 16 17 18 19 20 16 O 0.000000 17 O 1.354683 0.000000 18 H 2.004811 1.198575 0.000000 19 O 2.515118 2.738379 1.962801 0.000000 20 O 2.785776 2.337512 1.172577 1.357580 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 -0.507656 1.917092 -0.785945 2 1 0 -0.296177 1.542958 -1.786807 3 1 0 -1.583884 2.029119 -0.670542 4 1 0 -0.050104 2.898767 -0.678821 5 6 0 0.048388 0.981217 0.265166 6 1 0 -0.186637 1.340760 1.270450 7 6 0 -0.361473 -0.490966 0.121380 8 1 0 -0.164708 -1.021448 1.052467 9 6 0 -1.791054 -0.747065 -0.312587 10 1 0 -1.891291 -1.819501 -0.481824 11 1 0 -1.983098 -0.258019 -1.268340 12 6 0 -2.802849 -0.293682 0.735156 13 1 0 -2.756859 0.781589 0.910677 14 1 0 -3.815794 -0.531725 0.415289 15 1 0 -2.627806 -0.793000 1.688953 16 8 0 1.481546 1.069847 0.077943 17 8 0 2.154895 0.243108 0.913568 18 1 0 2.000358 -0.836759 0.416993 19 8 0 0.533337 -1.059011 -0.867935 20 8 0 1.560704 -1.695484 -0.249514 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2143274 1.3033513 0.9991579 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 521.7331801204 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 521.7204723725 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.61D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts77.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000240 0.000078 0.000278 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 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) = -497.830977848 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, 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 0.000000041 0.000000690 0.000000593 2 1 0.000000723 0.000000231 0.000000260 3 1 0.000004020 0.000002786 -0.000001316 4 1 0.000001220 -0.000000233 0.000000662 5 6 0.000003263 -0.000000253 0.000002402 6 1 0.000002087 -0.000001055 0.000000637 7 6 0.000000428 0.000000379 -0.000002305 8 1 -0.000001074 -0.000002747 -0.000001507 9 6 -0.000000533 0.000000857 -0.000000718 10 1 -0.000001692 0.000000338 0.000002340 11 1 0.000000795 -0.000001945 -0.000001430 12 6 -0.000001457 0.000003620 -0.000000783 13 1 -0.000003324 -0.000002466 0.000001476 14 1 -0.000000412 0.000001518 -0.000000273 15 1 -0.000000459 0.000000696 -0.000000138 16 8 -0.000002514 -0.000001966 -0.000001499 17 8 -0.000000512 -0.000002328 -0.000001196 18 1 0.000001251 -0.000002179 0.000001612 19 8 -0.000001801 0.000002316 0.000000968 20 8 -0.000000049 0.000001741 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004020 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009626 RMS 0.000002410 Search for a saddle point. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16860 0.00166 0.00196 0.00253 0.00285 Eigenvalues --- 0.00755 0.02258 0.03272 0.03423 0.03502 Eigenvalues --- 0.03823 0.04080 0.04433 0.04451 0.04479 Eigenvalues --- 0.04581 0.05150 0.05526 0.06943 0.07144 Eigenvalues --- 0.07348 0.08833 0.10415 0.11174 0.11973 Eigenvalues --- 0.12277 0.13196 0.14117 0.14461 0.15715 Eigenvalues --- 0.15865 0.16807 0.19482 0.21317 0.21732 Eigenvalues --- 0.23472 0.24022 0.24358 0.25619 0.28166 Eigenvalues --- 0.28646 0.29657 0.31110 0.32497 0.32722 Eigenvalues --- 0.32748 0.32882 0.33275 0.33355 0.33500 Eigenvalues --- 0.33658 0.33756 0.34020 0.41452 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 -0.64893 0.64851 -0.25355 0.24324 -0.07864 R10 D46 A32 D43 A31 1 0.07302 0.06524 -0.05506 0.05447 -0.03777 RFO step: Lambda0=1.025679541D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014359 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 2.05835 0.00000 0.00000 0.00000 0.00000 2.05835 R2 2.05636 0.00000 0.00000 -0.00001 -0.00001 2.05635 R3 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R4 2.85960 0.00000 0.00000 0.00001 0.00001 2.85961 R5 2.06587 0.00000 0.00000 0.00000 0.00000 2.06586 R6 2.90058 0.00000 0.00000 0.00000 0.00000 2.90058 R7 2.73642 0.00000 0.00000 0.00000 0.00000 2.73642 R8 2.05889 0.00000 0.00000 0.00000 0.00000 2.05889 R9 2.86442 0.00000 0.00000 0.00001 0.00001 2.86443 R10 2.73985 0.00000 0.00000 0.00000 0.00000 2.73985 R11 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R12 2.06102 0.00000 0.00000 0.00000 0.00000 2.06102 R13 2.88272 0.00000 0.00000 0.00001 0.00001 2.88273 R14 2.06069 0.00000 0.00000 -0.00001 -0.00001 2.06068 R15 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R16 2.06118 0.00000 0.00000 0.00000 0.00000 2.06118 R17 2.55998 0.00000 0.00000 -0.00001 -0.00001 2.55997 R18 2.26498 0.00000 0.00000 0.00000 0.00000 2.26497 R19 2.21585 0.00000 0.00000 0.00000 0.00000 2.21585 R20 2.56545 0.00000 0.00000 -0.00001 -0.00001 2.56545 A1 1.90163 0.00000 0.00000 0.00000 0.00000 1.90162 A2 1.89508 0.00000 0.00000 -0.00001 -0.00001 1.89508 A3 1.93316 0.00000 0.00000 -0.00001 -0.00001 1.93315 A4 1.88861 0.00000 0.00000 -0.00001 -0.00001 1.88860 A5 1.93202 0.00000 0.00000 0.00004 0.00004 1.93207 A6 1.91239 0.00000 0.00000 -0.00001 -0.00001 1.91238 A7 1.93515 0.00000 0.00000 0.00003 0.00003 1.93518 A8 2.01528 0.00000 0.00000 0.00001 0.00001 2.01529 A9 1.80906 0.00000 0.00000 -0.00004 -0.00004 1.80902 A10 1.92216 0.00000 0.00000 0.00002 0.00002 1.92218 A11 1.88761 0.00000 0.00000 0.00000 0.00000 1.88760 A12 1.88691 0.00000 0.00000 -0.00002 -0.00002 1.88689 A13 1.91635 0.00000 0.00000 0.00002 0.00002 1.91637 A14 2.02718 0.00001 0.00000 0.00007 0.00007 2.02725 A15 1.84928 0.00000 0.00000 -0.00004 -0.00004 1.84924 A16 1.90999 0.00000 0.00000 -0.00002 -0.00002 1.90997 A17 1.85553 0.00000 0.00000 -0.00001 -0.00001 1.85552 A18 1.89707 0.00000 0.00000 -0.00002 -0.00002 1.89705 A19 1.87269 0.00000 0.00000 -0.00004 -0.00004 1.87265 A20 1.91899 0.00000 0.00000 -0.00001 -0.00001 1.91898 A21 1.95918 0.00001 0.00000 0.00007 0.00007 1.95925 A22 1.86381 0.00000 0.00000 -0.00001 -0.00001 1.86380 A23 1.91555 0.00000 0.00000 -0.00007 -0.00007 1.91548 A24 1.93032 0.00000 0.00000 0.00004 0.00004 1.93036 A25 1.95589 0.00001 0.00000 0.00007 0.00007 1.95596 A26 1.92876 0.00000 0.00000 -0.00002 -0.00002 1.92874 A27 1.93704 0.00000 0.00000 -0.00001 -0.00001 1.93703 A28 1.87776 0.00000 0.00000 -0.00001 -0.00001 1.87774 A29 1.87956 0.00000 0.00000 -0.00001 -0.00001 1.87955 A30 1.88197 0.00000 0.00000 -0.00001 -0.00001 1.88195 A31 1.95501 0.00000 0.00000 0.00001 0.00001 1.95502 A32 1.80307 0.00000 0.00000 -0.00001 -0.00001 1.80306 A33 2.80428 0.00000 0.00000 -0.00006 -0.00006 2.80422 A34 1.91761 0.00000 0.00000 0.00001 0.00001 1.91762 A35 1.77147 0.00000 0.00000 0.00001 0.00001 1.77149 D1 -3.11445 0.00000 0.00000 -0.00002 -0.00002 -3.11447 D2 -0.91303 0.00000 0.00000 0.00004 0.00004 -0.91299 D3 1.14707 0.00000 0.00000 -0.00001 -0.00001 1.14706 D4 -1.00313 0.00000 0.00000 0.00000 0.00000 -1.00314 D5 1.19828 0.00000 0.00000 0.00006 0.00006 1.19834 D6 -3.02480 0.00000 0.00000 0.00001 0.00001 -3.02479 D7 1.07844 0.00000 0.00000 0.00001 0.00001 1.07845 D8 -3.00332 0.00000 0.00000 0.00006 0.00006 -3.00326 D9 -0.94322 0.00000 0.00000 0.00002 0.00002 -0.94320 D10 -2.85763 0.00000 0.00000 -0.00007 -0.00007 -2.85771 D11 -0.67948 0.00000 0.00000 -0.00003 -0.00003 -0.67951 D12 1.42852 0.00000 0.00000 -0.00005 -0.00005 1.42848 D13 -0.64961 0.00000 0.00000 -0.00001 -0.00001 -0.64962 D14 1.52854 0.00000 0.00000 0.00003 0.00003 1.52858 D15 -2.64664 0.00000 0.00000 0.00002 0.00002 -2.64662 D16 1.40936 0.00000 0.00000 -0.00002 -0.00002 1.40934 D17 -2.69568 0.00000 0.00000 0.00003 0.00003 -2.69565 D18 -0.58767 0.00000 0.00000 0.00001 0.00001 -0.58766 D19 -3.09886 0.00000 0.00000 -0.00002 -0.00002 -3.09888 D20 1.12929 0.00000 0.00000 -0.00003 -0.00003 1.12926 D21 -0.95167 0.00000 0.00000 -0.00004 -0.00004 -0.95171 D22 3.02711 0.00000 0.00000 0.00023 0.00023 3.02733 D23 1.00642 0.00000 0.00000 0.00026 0.00026 1.00668 D24 -1.15024 0.00000 0.00000 0.00016 0.00016 -1.15008 D25 -1.07468 0.00000 0.00000 0.00029 0.00029 -1.07439 D26 -3.09537 0.00000 0.00000 0.00032 0.00032 -3.09504 D27 1.03115 0.00000 0.00000 0.00022 0.00022 1.03138 D28 0.94488 0.00000 0.00000 0.00025 0.00025 0.94513 D29 -1.07580 0.00000 0.00000 0.00028 0.00028 -1.07552 D30 3.05072 0.00000 0.00000 0.00018 0.00018 3.05090 D31 1.69440 0.00000 0.00000 0.00003 0.00003 1.69443 D32 -0.34401 0.00000 0.00000 0.00004 0.00004 -0.34397 D33 -2.39848 0.00000 0.00000 0.00008 0.00008 -2.39840 D34 1.09260 0.00000 0.00000 0.00011 0.00011 1.09272 D35 -3.09650 0.00000 0.00000 0.00012 0.00012 -3.09637 D36 -1.00949 0.00000 0.00000 0.00009 0.00009 -1.00940 D37 -3.10968 0.00000 0.00000 0.00006 0.00006 -3.10962 D38 -1.01560 0.00000 0.00000 0.00007 0.00007 -1.01553 D39 1.07141 0.00000 0.00000 0.00004 0.00004 1.07145 D40 -1.05771 0.00000 0.00000 0.00004 0.00004 -1.05767 D41 1.03637 0.00000 0.00000 0.00005 0.00005 1.03642 D42 3.12338 0.00000 0.00000 0.00001 0.00001 3.12340 D43 1.32964 0.00000 0.00000 0.00006 0.00006 1.32970 D44 -0.30421 0.00000 0.00000 -0.00006 -0.00006 -0.30427 D45 -0.02652 0.00000 0.00000 0.00005 0.00005 -0.02647 D46 -0.98289 0.00000 0.00000 -0.00004 -0.00004 -0.98293 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000542 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-3.259345D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0882 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0884 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5132 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0932 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5349 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4481 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0895 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5158 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4499 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0903 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0906 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5255 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0886 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0907 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3547 -DE/DX = 0.0 ! ! R18 R(17,18) 1.1986 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1726 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3576 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9553 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5804 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.7619 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.2095 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.6969 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.5719 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.8758 -DE/DX = 0.0 ! ! A8 A(1,5,7) 115.4671 -DE/DX = 0.0 ! ! A9 A(1,5,16) 103.6513 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.1318 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.152 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.1117 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.7987 -DE/DX = 0.0 ! ! A14 A(5,7,9) 116.1489 -DE/DX = 0.0 ! ! A15 A(5,7,19) 105.956 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.4345 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.3143 -DE/DX = 0.0 ! ! A18 A(9,7,19) 108.6943 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.297 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.9499 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.2527 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.7883 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.7529 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.599 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.0642 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.5099 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.984 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.5875 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.691 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8287 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.0141 -DE/DX = 0.0 ! ! A32 A(16,17,18) 103.3084 -DE/DX = 0.0 ! ! A33 A(17,18,20) 160.6735 -DE/DX = 0.0 ! ! A34 A(7,19,20) 109.8709 -DE/DX = 0.0 ! ! A35 A(18,20,19) 101.498 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -178.4449 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -52.3129 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 65.7222 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -57.4754 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 68.6567 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -173.3082 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 61.7902 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -172.0778 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -54.0427 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -163.7303 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -38.9316 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 81.8483 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -37.2198 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 87.5789 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -151.6412 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 80.7502 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -154.4511 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -33.6712 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -177.5515 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 64.7036 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -54.5269 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 173.4404 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 57.6637 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -65.9042 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -61.5748 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) -177.3515 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 59.0806 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 54.1377 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -61.639 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 174.7932 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 97.0819 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -19.7101 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -137.4226 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 62.6016 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -177.4161 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -57.8393 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -178.1718 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -58.1895 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 61.3873 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -60.6024 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 59.3799 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 178.9567 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 76.1826 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) -17.4301 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) -1.5194 -DE/DX = 0.0 ! ! D46 D(7,19,20,18) -56.3156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484391 1.932308 -0.769407 2 1 0 -0.275151 1.565093 -1.773297 3 1 0 -1.559377 2.057175 -0.655618 4 1 0 -0.014449 2.906891 -0.651684 5 6 0 0.056730 0.979247 0.274021 6 1 0 -0.176255 1.332138 1.282134 7 6 0 -0.371781 -0.486046 0.115031 8 1 0 -0.184344 -1.027954 1.041451 9 6 0 -1.803414 -0.719398 -0.324954 10 1 0 -1.917086 -1.788769 -0.504767 11 1 0 -1.986603 -0.218745 -1.276425 12 6 0 -2.811998 -0.263011 0.724580 13 1 0 -2.752550 0.809838 0.910570 14 1 0 -3.827099 -0.484811 0.399905 15 1 0 -2.645938 -0.773695 1.673955 16 8 0 1.491401 1.051072 0.091241 17 8 0 2.151795 0.207680 0.920540 18 1 0 1.984592 -0.865273 0.413197 19 8 0 0.518191 -1.056123 -0.877474 20 8 0 1.535605 -1.711781 -0.262652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089231 0.000000 3 H 1.088180 1.772171 0.000000 4 H 1.088355 1.768164 1.763189 0.000000 5 C 1.513235 2.155197 2.153592 2.139582 0.000000 6 H 2.159623 3.065894 2.488692 2.499137 1.093209 7 C 2.577469 2.789675 2.910714 3.496793 1.534921 8 H 3.483158 3.828177 3.780050 4.287024 2.162388 9 C 2.994813 3.106797 2.806822 4.056738 2.589266 10 H 3.996131 3.943793 3.865488 5.068613 3.487745 11 H 2.672217 2.521513 2.397444 3.748239 2.830950 12 C 3.531172 4.002118 2.976116 4.446197 3.158450 13 H 3.037566 3.729753 2.330763 3.786221 2.885471 14 H 4.287592 4.641255 3.566284 5.210161 4.152522 15 H 4.238485 4.793131 3.823787 5.087243 3.512411 16 O 2.328315 2.619433 3.298074 2.502717 1.448050 17 O 3.574877 3.871614 4.435956 3.801348 2.324350 18 H 3.914191 3.974150 4.716225 4.399927 2.671755 19 O 3.153978 2.881434 3.749418 4.005018 2.383615 20 O 4.197210 4.037175 4.892685 4.887345 3.117165 6 7 8 9 10 6 H 0.000000 7 C 2.169367 0.000000 8 H 2.372347 1.089519 0.000000 9 C 3.072324 1.515788 2.140948 0.000000 10 H 3.995443 2.114049 2.443772 1.090325 0.000000 11 H 3.496974 2.148314 3.045572 1.090647 1.750789 12 C 3.130896 2.525066 2.755016 1.525468 2.154090 13 H 2.654835 2.824935 3.160742 2.183103 3.074725 14 H 4.172324 3.467042 3.738483 2.162348 2.483322 15 H 3.269157 2.772143 2.554243 2.169891 2.511659 16 O 2.068406 2.415521 2.834319 3.763455 4.476349 17 O 2.610551 2.738346 2.645554 4.249048 4.751116 18 H 3.202019 2.405246 2.263945 3.862012 4.113221 19 O 3.293927 1.449864 2.043679 2.410086 2.570263 20 O 3.818674 2.298519 2.264183 3.483928 3.462025 11 12 13 14 15 11 H 0.000000 12 C 2.165008 0.000000 13 H 2.535272 1.090472 0.000000 14 H 2.503657 1.088595 1.758280 0.000000 15 H 3.073668 1.090727 1.761164 1.761192 0.000000 16 O 3.947083 4.543917 4.329043 5.544425 4.790859 17 O 4.704768 4.989910 4.941184 6.041339 4.954692 18 H 4.363853 4.844271 5.049147 5.824146 4.799969 19 O 2.671022 3.779652 4.168532 4.565046 4.074465 20 O 3.957631 4.687773 5.111094 5.541031 4.702738 16 17 18 19 20 16 O 0.000000 17 O 1.354683 0.000000 18 H 2.004811 1.198575 0.000000 19 O 2.515118 2.738379 1.962801 0.000000 20 O 2.785776 2.337512 1.172577 1.357580 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 -0.507656 1.917092 -0.785945 2 1 0 -0.296177 1.542958 -1.786807 3 1 0 -1.583884 2.029119 -0.670542 4 1 0 -0.050104 2.898767 -0.678821 5 6 0 0.048388 0.981217 0.265166 6 1 0 -0.186637 1.340760 1.270450 7 6 0 -0.361473 -0.490966 0.121380 8 1 0 -0.164708 -1.021448 1.052467 9 6 0 -1.791054 -0.747065 -0.312587 10 1 0 -1.891291 -1.819501 -0.481824 11 1 0 -1.983098 -0.258019 -1.268340 12 6 0 -2.802849 -0.293682 0.735156 13 1 0 -2.756859 0.781589 0.910677 14 1 0 -3.815794 -0.531725 0.415289 15 1 0 -2.627806 -0.793000 1.688953 16 8 0 1.481546 1.069847 0.077943 17 8 0 2.154895 0.243108 0.913568 18 1 0 2.000358 -0.836759 0.416993 19 8 0 0.533337 -1.059011 -0.867935 20 8 0 1.560704 -1.695484 -0.249514 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2143274 1.3033513 0.9991579 ********************************************************************** 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 -- -19.35634 -19.35284 -19.32516 -19.31952 -10.36606 Alpha occ. eigenvalues -- -10.36285 -10.30788 -10.29796 -10.29706 -1.29649 Alpha occ. eigenvalues -- -1.26405 -1.03797 -0.97787 -0.91154 -0.86007 Alpha occ. eigenvalues -- -0.80191 -0.74644 -0.68998 -0.67663 -0.62917 Alpha occ. eigenvalues -- -0.60414 -0.58340 -0.57180 -0.55260 -0.54066 Alpha occ. eigenvalues -- -0.53007 -0.50910 -0.49440 -0.48325 -0.47732 Alpha occ. eigenvalues -- -0.46647 -0.45747 -0.43485 -0.40352 -0.38251 Alpha occ. eigenvalues -- -0.36911 -0.35374 Alpha virt. eigenvalues -- 0.02503 0.03444 0.03497 0.04336 0.05411 Alpha virt. eigenvalues -- 0.05582 0.05862 0.06129 0.06483 0.08187 Alpha virt. eigenvalues -- 0.08472 0.09910 0.10167 0.10835 0.11164 Alpha virt. eigenvalues -- 0.11463 0.11688 0.12221 0.12424 0.12561 Alpha virt. eigenvalues -- 0.13302 0.14032 0.14163 0.14873 0.15146 Alpha virt. eigenvalues -- 0.15374 0.15606 0.16134 0.16580 0.17645 Alpha virt. eigenvalues -- 0.18414 0.18502 0.18881 0.19935 0.20986 Alpha virt. eigenvalues -- 0.21590 0.21812 0.22069 0.22801 0.23353 Alpha virt. eigenvalues -- 0.23731 0.23823 0.24324 0.24930 0.25251 Alpha virt. eigenvalues -- 0.26097 0.26560 0.26976 0.27566 0.27683 Alpha virt. eigenvalues -- 0.28401 0.28845 0.29383 0.30324 0.30946 Alpha virt. eigenvalues -- 0.31798 0.31880 0.32106 0.32259 0.33102 Alpha virt. eigenvalues -- 0.33580 0.33722 0.34372 0.35206 0.35805 Alpha virt. eigenvalues -- 0.36114 0.36573 0.37438 0.37776 0.38043 Alpha virt. eigenvalues -- 0.38456 0.38907 0.39082 0.39556 0.40162 Alpha virt. eigenvalues -- 0.40718 0.41047 0.41355 0.41578 0.42117 Alpha virt. eigenvalues -- 0.42443 0.43281 0.43918 0.44644 0.45506 Alpha virt. eigenvalues -- 0.45800 0.46488 0.47174 0.47601 0.48202 Alpha virt. eigenvalues -- 0.48691 0.48883 0.49723 0.49943 0.50923 Alpha virt. eigenvalues -- 0.51204 0.51685 0.52167 0.52632 0.53149 Alpha virt. eigenvalues -- 0.53845 0.54337 0.54501 0.55179 0.55595 Alpha virt. eigenvalues -- 0.56508 0.57314 0.57694 0.58581 0.58989 Alpha virt. eigenvalues -- 0.59554 0.60114 0.60562 0.61111 0.61907 Alpha virt. eigenvalues -- 0.62188 0.62794 0.63310 0.63766 0.65411 Alpha virt. eigenvalues -- 0.65573 0.66797 0.67212 0.67654 0.68123 Alpha virt. eigenvalues -- 0.69302 0.71087 0.71702 0.71950 0.73683 Alpha virt. eigenvalues -- 0.74086 0.75023 0.75427 0.76652 0.77392 Alpha virt. eigenvalues -- 0.78195 0.78931 0.79228 0.80071 0.80192 Alpha virt. eigenvalues -- 0.80312 0.81253 0.82287 0.82788 0.83243 Alpha virt. eigenvalues -- 0.84042 0.84851 0.85149 0.86015 0.86227 Alpha virt. eigenvalues -- 0.87297 0.87611 0.88301 0.88767 0.89252 Alpha virt. eigenvalues -- 0.90009 0.90277 0.90663 0.92053 0.92209 Alpha virt. eigenvalues -- 0.92845 0.93495 0.95054 0.95251 0.95876 Alpha virt. eigenvalues -- 0.96616 0.97231 0.98478 0.98905 0.99153 Alpha virt. eigenvalues -- 0.99497 1.00393 1.00667 1.01483 1.02484 Alpha virt. eigenvalues -- 1.02742 1.03369 1.03996 1.05537 1.06416 Alpha virt. eigenvalues -- 1.07268 1.07783 1.08400 1.08477 1.09557 Alpha virt. eigenvalues -- 1.10428 1.10978 1.11677 1.12649 1.13187 Alpha virt. eigenvalues -- 1.14132 1.14331 1.14453 1.16150 1.16367 Alpha virt. eigenvalues -- 1.17124 1.17472 1.18045 1.18834 1.19535 Alpha virt. eigenvalues -- 1.19972 1.20476 1.22107 1.22731 1.23651 Alpha virt. eigenvalues -- 1.24356 1.25300 1.25928 1.26730 1.28196 Alpha virt. eigenvalues -- 1.28708 1.28975 1.30222 1.30917 1.31957 Alpha virt. eigenvalues -- 1.32758 1.33749 1.35130 1.35441 1.36665 Alpha virt. eigenvalues -- 1.36989 1.38177 1.38526 1.39159 1.40472 Alpha virt. eigenvalues -- 1.41619 1.41919 1.42065 1.43729 1.44312 Alpha virt. eigenvalues -- 1.45067 1.45744 1.46302 1.46741 1.47893 Alpha virt. eigenvalues -- 1.48236 1.49522 1.50063 1.51435 1.52955 Alpha virt. eigenvalues -- 1.53518 1.54221 1.54729 1.55372 1.56118 Alpha virt. eigenvalues -- 1.56342 1.56999 1.57488 1.58006 1.58923 Alpha virt. eigenvalues -- 1.59556 1.59701 1.60751 1.61684 1.62065 Alpha virt. eigenvalues -- 1.63533 1.64215 1.64998 1.66127 1.66215 Alpha virt. eigenvalues -- 1.67009 1.67711 1.68265 1.69209 1.70063 Alpha virt. eigenvalues -- 1.70363 1.70899 1.72038 1.72852 1.73236 Alpha virt. eigenvalues -- 1.74226 1.74813 1.76441 1.77062 1.78653 Alpha virt. eigenvalues -- 1.79458 1.79539 1.80320 1.81018 1.82372 Alpha virt. eigenvalues -- 1.82799 1.83534 1.84173 1.85480 1.86745 Alpha virt. eigenvalues -- 1.87354 1.89110 1.89435 1.90080 1.90815 Alpha virt. eigenvalues -- 1.93779 1.93995 1.94257 1.94766 1.96128 Alpha virt. eigenvalues -- 1.97465 1.99433 1.99863 2.00253 2.01238 Alpha virt. eigenvalues -- 2.02030 2.04097 2.06252 2.06611 2.07206 Alpha virt. eigenvalues -- 2.07803 2.08394 2.10962 2.11772 2.12234 Alpha virt. eigenvalues -- 2.14061 2.14707 2.15576 2.17116 2.18414 Alpha virt. eigenvalues -- 2.19302 2.19725 2.20417 2.21117 2.23326 Alpha virt. eigenvalues -- 2.24421 2.24448 2.25273 2.26743 2.27818 Alpha virt. eigenvalues -- 2.29465 2.30546 2.31197 2.32346 2.33639 Alpha virt. eigenvalues -- 2.34663 2.35590 2.36999 2.37484 2.37869 Alpha virt. eigenvalues -- 2.39925 2.40515 2.42706 2.44120 2.45062 Alpha virt. eigenvalues -- 2.46683 2.47743 2.50513 2.50580 2.52756 Alpha virt. eigenvalues -- 2.54978 2.56476 2.58215 2.60235 2.60833 Alpha virt. eigenvalues -- 2.61566 2.64536 2.65201 2.67528 2.68920 Alpha virt. eigenvalues -- 2.71761 2.73456 2.75337 2.77020 2.78444 Alpha virt. eigenvalues -- 2.81460 2.83146 2.83653 2.85054 2.86598 Alpha virt. eigenvalues -- 2.89045 2.91858 2.93227 2.93957 2.95886 Alpha virt. eigenvalues -- 2.98035 3.00777 3.02745 3.05080 3.06566 Alpha virt. eigenvalues -- 3.07778 3.09083 3.09835 3.12832 3.14343 Alpha virt. eigenvalues -- 3.17159 3.18743 3.19368 3.21245 3.23300 Alpha virt. eigenvalues -- 3.24597 3.26710 3.27505 3.28505 3.29835 Alpha virt. eigenvalues -- 3.31679 3.32872 3.33968 3.35206 3.37804 Alpha virt. eigenvalues -- 3.38276 3.39366 3.40603 3.41266 3.44264 Alpha virt. eigenvalues -- 3.45195 3.46357 3.47874 3.48812 3.49661 Alpha virt. eigenvalues -- 3.50644 3.51782 3.53901 3.54236 3.56686 Alpha virt. eigenvalues -- 3.56892 3.58275 3.59934 3.60856 3.61709 Alpha virt. eigenvalues -- 3.64141 3.64733 3.66764 3.67062 3.69430 Alpha virt. eigenvalues -- 3.69664 3.70955 3.71316 3.73212 3.74505 Alpha virt. eigenvalues -- 3.75537 3.76936 3.78410 3.79758 3.80230 Alpha virt. eigenvalues -- 3.81408 3.83052 3.85102 3.87072 3.87244 Alpha virt. eigenvalues -- 3.89123 3.90530 3.93603 3.95329 3.96070 Alpha virt. eigenvalues -- 3.97351 3.97975 3.99662 4.01890 4.02299 Alpha virt. eigenvalues -- 4.03469 4.04283 4.04801 4.05344 4.06153 Alpha virt. eigenvalues -- 4.06549 4.07560 4.08744 4.10278 4.12498 Alpha virt. eigenvalues -- 4.14719 4.15071 4.15793 4.18513 4.20223 Alpha virt. eigenvalues -- 4.21802 4.23218 4.24372 4.25067 4.27367 Alpha virt. eigenvalues -- 4.29301 4.30870 4.32213 4.32800 4.34308 Alpha virt. eigenvalues -- 4.36485 4.39078 4.40790 4.41527 4.42156 Alpha virt. eigenvalues -- 4.43942 4.44761 4.46922 4.48759 4.50338 Alpha virt. eigenvalues -- 4.51216 4.53740 4.56250 4.56478 4.60185 Alpha virt. eigenvalues -- 4.62038 4.63048 4.63543 4.65093 4.65821 Alpha virt. eigenvalues -- 4.67332 4.69403 4.69827 4.71189 4.72219 Alpha virt. eigenvalues -- 4.73827 4.74992 4.76889 4.79896 4.81551 Alpha virt. eigenvalues -- 4.82387 4.82803 4.87869 4.88816 4.89912 Alpha virt. eigenvalues -- 4.91133 4.94492 4.96430 4.97923 4.98308 Alpha virt. eigenvalues -- 4.98685 5.00501 5.01294 5.02760 5.04855 Alpha virt. eigenvalues -- 5.05842 5.06826 5.07505 5.10998 5.11829 Alpha virt. eigenvalues -- 5.13093 5.14743 5.17315 5.18908 5.19056 Alpha virt. eigenvalues -- 5.19751 5.21530 5.22884 5.26329 5.27682 Alpha virt. eigenvalues -- 5.31083 5.34892 5.36344 5.36549 5.38511 Alpha virt. eigenvalues -- 5.42510 5.44264 5.45235 5.46469 5.48939 Alpha virt. eigenvalues -- 5.51909 5.55565 5.58254 5.59997 5.62620 Alpha virt. eigenvalues -- 5.64582 5.64733 5.68202 5.72341 5.72896 Alpha virt. eigenvalues -- 5.75875 5.77290 5.83350 5.86001 5.88698 Alpha virt. eigenvalues -- 5.92907 5.95677 5.96891 5.97893 6.00363 Alpha virt. eigenvalues -- 6.03258 6.06749 6.09673 6.10894 6.14651 Alpha virt. eigenvalues -- 6.19952 6.21943 6.24674 6.29404 6.33466 Alpha virt. eigenvalues -- 6.38934 6.42554 6.44456 6.45226 6.51067 Alpha virt. eigenvalues -- 6.52190 6.52729 6.54819 6.57263 6.58265 Alpha virt. eigenvalues -- 6.59645 6.62285 6.63292 6.66990 6.70082 Alpha virt. eigenvalues -- 6.72726 6.73964 6.76518 6.77701 6.84941 Alpha virt. eigenvalues -- 6.89527 6.92218 6.94090 6.97121 7.01768 Alpha virt. eigenvalues -- 7.02524 7.06734 7.07818 7.09308 7.11586 Alpha virt. eigenvalues -- 7.12369 7.15557 7.17270 7.19736 7.20270 Alpha virt. eigenvalues -- 7.28682 7.33495 7.39500 7.43125 7.48122 Alpha virt. eigenvalues -- 7.52423 7.55800 7.66754 7.79826 7.84561 Alpha virt. eigenvalues -- 7.86884 8.02284 8.07744 8.37685 8.45795 Alpha virt. eigenvalues -- 8.61870 14.14327 14.85228 14.99384 15.52443 Alpha virt. eigenvalues -- 17.25719 17.66465 17.95014 18.53360 19.08161 Beta occ. eigenvalues -- -19.35095 -19.34774 -19.31608 -19.31050 -10.36607 Beta occ. eigenvalues -- -10.36296 -10.30787 -10.29796 -10.29708 -1.28090 Beta occ. eigenvalues -- -1.24770 -1.02271 -0.95828 -0.90646 -0.85579 Beta occ. eigenvalues -- -0.79913 -0.74460 -0.68008 -0.66724 -0.62205 Beta occ. eigenvalues -- -0.59128 -0.57827 -0.55229 -0.54783 -0.53667 Beta occ. eigenvalues -- -0.50758 -0.49583 -0.48566 -0.47747 -0.47104 Beta occ. eigenvalues -- -0.45479 -0.45073 -0.43301 -0.39381 -0.36164 Beta occ. eigenvalues -- -0.33172 Beta virt. eigenvalues -- -0.09023 0.02497 0.03442 0.03483 0.04332 Beta virt. eigenvalues -- 0.05400 0.05574 0.05861 0.06116 0.06479 Beta virt. eigenvalues -- 0.08173 0.08470 0.10029 0.10258 0.10847 Beta virt. eigenvalues -- 0.11187 0.11504 0.11775 0.12277 0.12502 Beta virt. eigenvalues -- 0.12711 0.13458 0.14093 0.14245 0.14924 Beta virt. eigenvalues -- 0.15229 0.15462 0.15844 0.16219 0.16632 Beta virt. eigenvalues -- 0.17682 0.18397 0.18503 0.19114 0.20214 Beta virt. eigenvalues -- 0.20988 0.21721 0.21938 0.22155 0.22811 Beta virt. eigenvalues -- 0.23408 0.23823 0.23923 0.24347 0.25017 Beta virt. eigenvalues -- 0.25293 0.26171 0.26555 0.27075 0.27649 Beta virt. eigenvalues -- 0.27741 0.28428 0.28882 0.29419 0.30348 Beta virt. eigenvalues -- 0.31015 0.31842 0.31933 0.32163 0.32254 Beta virt. eigenvalues -- 0.33119 0.33653 0.33756 0.34418 0.35362 Beta virt. eigenvalues -- 0.35846 0.36209 0.36685 0.37463 0.37809 Beta virt. eigenvalues -- 0.38122 0.38503 0.38965 0.39135 0.39813 Beta virt. eigenvalues -- 0.40213 0.40777 0.41188 0.41412 0.41713 Beta virt. eigenvalues -- 0.42154 0.42477 0.43340 0.44247 0.44709 Beta virt. eigenvalues -- 0.45587 0.45799 0.46512 0.47188 0.47636 Beta virt. eigenvalues -- 0.48311 0.48783 0.48996 0.49810 0.49964 Beta virt. eigenvalues -- 0.50954 0.51227 0.51865 0.52315 0.52658 Beta virt. eigenvalues -- 0.53183 0.53845 0.54397 0.54539 0.55209 Beta virt. eigenvalues -- 0.55625 0.56524 0.57348 0.57806 0.58623 Beta virt. eigenvalues -- 0.59037 0.59651 0.60167 0.60605 0.61206 Beta virt. eigenvalues -- 0.62012 0.62264 0.62860 0.63354 0.63862 Beta virt. eigenvalues -- 0.65478 0.65594 0.66831 0.67315 0.67723 Beta virt. eigenvalues -- 0.68156 0.69334 0.71188 0.71744 0.71976 Beta virt. eigenvalues -- 0.73809 0.74110 0.75069 0.75456 0.76707 Beta virt. eigenvalues -- 0.77429 0.78213 0.78963 0.79296 0.80114 Beta virt. eigenvalues -- 0.80229 0.80420 0.81295 0.82331 0.82821 Beta virt. eigenvalues -- 0.83296 0.84128 0.84898 0.85173 0.86084 Beta virt. eigenvalues -- 0.86276 0.87345 0.87680 0.88335 0.88844 Beta virt. eigenvalues -- 0.89312 0.90060 0.90350 0.90693 0.92099 Beta virt. eigenvalues -- 0.92287 0.92881 0.93564 0.95128 0.95449 Beta virt. eigenvalues -- 0.96077 0.96701 0.97290 0.98542 0.99054 Beta virt. eigenvalues -- 0.99278 0.99642 1.00448 1.00734 1.01520 Beta virt. eigenvalues -- 1.02611 1.02886 1.03401 1.04064 1.05614 Beta virt. eigenvalues -- 1.06503 1.07292 1.07820 1.08474 1.08614 Beta virt. eigenvalues -- 1.09627 1.10486 1.11054 1.11785 1.12665 Beta virt. eigenvalues -- 1.13249 1.14150 1.14411 1.14518 1.16195 Beta virt. eigenvalues -- 1.16396 1.17214 1.17499 1.18092 1.18871 Beta virt. eigenvalues -- 1.19599 1.20025 1.20518 1.22198 1.22784 Beta virt. eigenvalues -- 1.23789 1.24369 1.25517 1.25995 1.26761 Beta virt. eigenvalues -- 1.28261 1.28736 1.29064 1.30269 1.30960 Beta virt. eigenvalues -- 1.32007 1.32804 1.33783 1.35267 1.35553 Beta virt. eigenvalues -- 1.36756 1.37070 1.38216 1.38584 1.39220 Beta virt. eigenvalues -- 1.40555 1.41704 1.42008 1.42145 1.43850 Beta virt. eigenvalues -- 1.44344 1.45145 1.45814 1.46451 1.46833 Beta virt. eigenvalues -- 1.47993 1.48317 1.49709 1.50132 1.51490 Beta virt. eigenvalues -- 1.52987 1.53602 1.54287 1.54818 1.55461 Beta virt. eigenvalues -- 1.56172 1.56398 1.57062 1.57576 1.58072 Beta virt. eigenvalues -- 1.58997 1.59622 1.59776 1.60807 1.61726 Beta virt. eigenvalues -- 1.62178 1.63595 1.64316 1.65075 1.66178 Beta virt. eigenvalues -- 1.66289 1.67085 1.67795 1.68323 1.69293 Beta virt. eigenvalues -- 1.70142 1.70459 1.70957 1.72158 1.72925 Beta virt. eigenvalues -- 1.73472 1.74331 1.74925 1.76539 1.77251 Beta virt. eigenvalues -- 1.78759 1.79540 1.79599 1.80533 1.81087 Beta virt. eigenvalues -- 1.82476 1.82947 1.83753 1.84460 1.85545 Beta virt. eigenvalues -- 1.86890 1.87421 1.89221 1.89494 1.90170 Beta virt. eigenvalues -- 1.90924 1.93915 1.94074 1.94381 1.94879 Beta virt. eigenvalues -- 1.96223 1.97544 1.99560 1.99922 2.00360 Beta virt. eigenvalues -- 2.01357 2.02163 2.04290 2.06373 2.06770 Beta virt. eigenvalues -- 2.07351 2.07958 2.08584 2.11064 2.11888 Beta virt. eigenvalues -- 2.12335 2.14288 2.14772 2.15803 2.17285 Beta virt. eigenvalues -- 2.18568 2.19401 2.19900 2.20741 2.21227 Beta virt. eigenvalues -- 2.23503 2.24562 2.24894 2.25494 2.27015 Beta virt. eigenvalues -- 2.28018 2.29794 2.30756 2.31396 2.32525 Beta virt. eigenvalues -- 2.33913 2.34973 2.35858 2.37259 2.37804 Beta virt. eigenvalues -- 2.38155 2.40269 2.40684 2.43164 2.44365 Beta virt. eigenvalues -- 2.45314 2.47017 2.48020 2.50718 2.50830 Beta virt. eigenvalues -- 2.53008 2.55199 2.56739 2.58520 2.60626 Beta virt. eigenvalues -- 2.61171 2.61981 2.64828 2.65514 2.67910 Beta virt. eigenvalues -- 2.69422 2.72063 2.73838 2.75619 2.77523 Beta virt. eigenvalues -- 2.78818 2.81843 2.83558 2.83901 2.85425 Beta virt. eigenvalues -- 2.87071 2.89372 2.92241 2.93664 2.94314 Beta virt. eigenvalues -- 2.96214 2.98304 3.01088 3.03079 3.05367 Beta virt. eigenvalues -- 3.06844 3.08059 3.09341 3.10236 3.13143 Beta virt. eigenvalues -- 3.14475 3.17581 3.18891 3.20005 3.21401 Beta virt. eigenvalues -- 3.23442 3.24896 3.26898 3.27803 3.28775 Beta virt. eigenvalues -- 3.30097 3.31944 3.33088 3.34154 3.35509 Beta virt. eigenvalues -- 3.38035 3.38496 3.39477 3.40815 3.41447 Beta virt. eigenvalues -- 3.44431 3.45456 3.46422 3.47965 3.48861 Beta virt. eigenvalues -- 3.49771 3.50726 3.51922 3.53948 3.54366 Beta virt. eigenvalues -- 3.56731 3.56951 3.58395 3.60040 3.60948 Beta virt. eigenvalues -- 3.61801 3.64221 3.64776 3.66787 3.67116 Beta virt. eigenvalues -- 3.69485 3.69744 3.71005 3.71386 3.73237 Beta virt. eigenvalues -- 3.74560 3.75565 3.76969 3.78490 3.79810 Beta virt. eigenvalues -- 3.80292 3.81462 3.83154 3.85155 3.87095 Beta virt. eigenvalues -- 3.87293 3.89165 3.90582 3.93633 3.95359 Beta virt. eigenvalues -- 3.96115 3.97411 3.98048 3.99688 4.01851 Beta virt. eigenvalues -- 4.02275 4.03494 4.04314 4.04823 4.05390 Beta virt. eigenvalues -- 4.06202 4.06591 4.07613 4.08818 4.10353 Beta virt. eigenvalues -- 4.12602 4.14811 4.15147 4.15941 4.18486 Beta virt. eigenvalues -- 4.20325 4.21885 4.23339 4.24481 4.25150 Beta virt. eigenvalues -- 4.27491 4.29332 4.31088 4.32410 4.33098 Beta virt. eigenvalues -- 4.34354 4.36571 4.39227 4.40870 4.41574 Beta virt. eigenvalues -- 4.42437 4.44045 4.44855 4.47060 4.48795 Beta virt. eigenvalues -- 4.50598 4.51356 4.53844 4.56436 4.56664 Beta virt. eigenvalues -- 4.60353 4.62122 4.63385 4.63730 4.65529 Beta virt. eigenvalues -- 4.65920 4.67450 4.69640 4.70044 4.71485 Beta virt. eigenvalues -- 4.72295 4.74208 4.75060 4.77061 4.80048 Beta virt. eigenvalues -- 4.81908 4.82635 4.82949 4.87841 4.88854 Beta virt. eigenvalues -- 4.90003 4.91369 4.94654 4.96534 4.98048 Beta virt. eigenvalues -- 4.98388 4.98814 5.00628 5.01535 5.02827 Beta virt. eigenvalues -- 5.04920 5.05932 5.06878 5.07578 5.11146 Beta virt. eigenvalues -- 5.11915 5.13201 5.14911 5.17415 5.19044 Beta virt. eigenvalues -- 5.19121 5.19810 5.21603 5.22954 5.26403 Beta virt. eigenvalues -- 5.27802 5.31118 5.34934 5.36432 5.36715 Beta virt. eigenvalues -- 5.38548 5.42543 5.44314 5.45378 5.46518 Beta virt. eigenvalues -- 5.48981 5.51940 5.55633 5.58337 5.60321 Beta virt. eigenvalues -- 5.62701 5.64817 5.64961 5.68329 5.72845 Beta virt. eigenvalues -- 5.73802 5.76546 5.77487 5.83566 5.86343 Beta virt. eigenvalues -- 5.89084 5.92996 5.95786 5.96994 5.98206 Beta virt. eigenvalues -- 6.00483 6.03350 6.06943 6.10210 6.11130 Beta virt. eigenvalues -- 6.15559 6.21054 6.22968 6.25406 6.30439 Beta virt. eigenvalues -- 6.33764 6.39607 6.43389 6.45426 6.46020 Beta virt. eigenvalues -- 6.51363 6.52798 6.54320 6.55234 6.57636 Beta virt. eigenvalues -- 6.58475 6.60610 6.63580 6.63853 6.67922 Beta virt. eigenvalues -- 6.71240 6.73592 6.74624 6.77389 6.79008 Beta virt. eigenvalues -- 6.86257 6.91420 6.94190 6.95229 6.98781 Beta virt. eigenvalues -- 7.03101 7.04611 7.08407 7.09778 7.11069 Beta virt. eigenvalues -- 7.12169 7.13889 7.16652 7.18375 7.21509 Beta virt. eigenvalues -- 7.22012 7.30490 7.35382 7.41252 7.44787 Beta virt. eigenvalues -- 7.49853 7.53954 7.57546 7.68734 7.80808 Beta virt. eigenvalues -- 7.85609 7.88131 8.03484 8.09462 8.38367 Beta virt. eigenvalues -- 8.46418 8.63587 14.15599 14.86399 15.00143 Beta virt. eigenvalues -- 15.53249 17.25727 17.66474 17.95018 18.53368 Beta virt. eigenvalues -- 19.08170 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.104810 0.313148 0.318375 0.543839 -0.322858 -0.117869 2 H 0.313148 0.420611 0.001822 -0.021374 0.054788 0.002051 3 H 0.318375 0.001822 0.399226 -0.033986 0.000268 -0.010834 4 H 0.543839 -0.021374 -0.033986 0.515450 -0.107522 -0.045581 5 C -0.322858 0.054788 0.000268 -0.107522 6.179320 0.354373 6 H -0.117869 0.002051 -0.010834 -0.045581 0.354373 0.652998 7 C 0.071595 -0.087338 0.023115 -0.001590 -0.305979 -0.109949 8 H 0.031604 0.008056 0.012177 -0.000368 -0.121812 -0.026645 9 C -0.056245 0.009337 -0.038024 0.002238 0.015733 0.056317 10 H 0.009509 0.000396 0.004919 -0.000580 0.012134 0.003454 11 H 0.007233 -0.008626 -0.019583 0.000219 -0.087437 0.019212 12 C -0.009491 -0.002446 0.004350 -0.000579 -0.005372 -0.018784 13 H -0.003494 -0.000057 0.006184 -0.001542 0.011477 -0.000315 14 H -0.001970 -0.000962 -0.004200 0.000461 0.011626 -0.001420 15 H 0.000181 -0.000075 0.000796 0.000227 -0.005240 -0.005472 16 O 0.044427 0.003088 -0.002352 0.023865 -0.182783 -0.051831 17 O -0.005774 -0.005462 0.000547 -0.001936 -0.081760 -0.004808 18 H 0.003094 -0.001744 -0.000731 -0.000082 -0.024664 0.015768 19 O 0.017580 0.019008 0.002941 0.004440 0.142922 -0.008149 20 O -0.007989 -0.002922 -0.000337 -0.000666 0.075824 0.004127 7 8 9 10 11 12 1 C 0.071595 0.031604 -0.056245 0.009509 0.007233 -0.009491 2 H -0.087338 0.008056 0.009337 0.000396 -0.008626 -0.002446 3 H 0.023115 0.012177 -0.038024 0.004919 -0.019583 0.004350 4 H -0.001590 -0.000368 0.002238 -0.000580 0.000219 -0.000579 5 C -0.305979 -0.121812 0.015733 0.012134 -0.087437 -0.005372 6 H -0.109949 -0.026645 0.056317 0.003454 0.019212 -0.018784 7 C 6.435263 0.206731 -0.393588 -0.123935 -0.125098 0.109609 8 H 0.206731 0.803536 -0.161645 -0.033580 -0.010149 0.005788 9 C -0.393588 -0.161645 6.029185 0.415188 0.567154 -0.068288 10 H -0.123935 -0.033580 0.415188 0.773319 -0.132876 -0.133952 11 H -0.125098 -0.010149 0.567154 -0.132876 0.719901 -0.055421 12 C 0.109609 0.005788 -0.068288 -0.133952 -0.055421 5.897729 13 H -0.030703 0.000106 0.024140 0.001310 -0.002371 0.321343 14 H 0.002210 -0.007332 -0.055511 -0.010636 -0.020652 0.471785 15 H 0.012355 -0.005944 0.004104 -0.015399 0.004757 0.426994 16 O 0.083341 0.003447 -0.013373 0.002833 0.002820 0.001793 17 O 0.043667 -0.033479 -0.007774 -0.001410 -0.001738 0.003119 18 H 0.009621 -0.009017 0.012838 -0.002578 0.002029 -0.000661 19 O -0.273732 -0.131031 0.044523 0.031399 0.024428 -0.005553 20 O -0.125197 -0.021615 -0.010338 -0.012715 -0.002472 0.002818 13 14 15 16 17 18 1 C -0.003494 -0.001970 0.000181 0.044427 -0.005774 0.003094 2 H -0.000057 -0.000962 -0.000075 0.003088 -0.005462 -0.001744 3 H 0.006184 -0.004200 0.000796 -0.002352 0.000547 -0.000731 4 H -0.001542 0.000461 0.000227 0.023865 -0.001936 -0.000082 5 C 0.011477 0.011626 -0.005240 -0.182783 -0.081760 -0.024664 6 H -0.000315 -0.001420 -0.005472 -0.051831 -0.004808 0.015768 7 C -0.030703 0.002210 0.012355 0.083341 0.043667 0.009621 8 H 0.000106 -0.007332 -0.005944 0.003447 -0.033479 -0.009017 9 C 0.024140 -0.055511 0.004104 -0.013373 -0.007774 0.012838 10 H 0.001310 -0.010636 -0.015399 0.002833 -0.001410 -0.002578 11 H -0.002371 -0.020652 0.004757 0.002820 -0.001738 0.002029 12 C 0.321343 0.471785 0.426994 0.001793 0.003119 -0.000661 13 H 0.379024 -0.018088 0.001084 0.000054 -0.000243 -0.000321 14 H -0.018088 0.401298 0.003158 -0.000763 0.000749 0.000411 15 H 0.001084 0.003158 0.370458 0.000403 0.000335 0.000015 16 O 0.000054 -0.000763 0.000403 8.698654 -0.290291 0.018954 17 O -0.000243 0.000749 0.000335 -0.290291 8.961233 0.050817 18 H -0.000321 0.000411 0.000015 0.018954 0.050817 0.469564 19 O 0.002238 -0.001994 0.000933 -0.026066 0.033827 0.017426 20 O -0.000031 0.000409 0.000431 0.016499 -0.200223 0.103873 19 20 1 C 0.017580 -0.007989 2 H 0.019008 -0.002922 3 H 0.002941 -0.000337 4 H 0.004440 -0.000666 5 C 0.142922 0.075824 6 H -0.008149 0.004127 7 C -0.273732 -0.125197 8 H -0.131031 -0.021615 9 C 0.044523 -0.010338 10 H 0.031399 -0.012715 11 H 0.024428 -0.002472 12 C -0.005553 0.002818 13 H 0.002238 -0.000031 14 H -0.001994 0.000409 15 H 0.000933 0.000431 16 O -0.026066 0.016499 17 O 0.033827 -0.200223 18 H 0.017426 0.103873 19 O 8.795786 -0.257428 20 O -0.257428 8.876849 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.001246 -0.001953 -0.000223 0.001486 -0.008518 0.000560 2 H -0.001953 0.004137 -0.000246 -0.000853 -0.003472 0.000119 3 H -0.000223 -0.000246 -0.001350 -0.000779 0.003067 0.001610 4 H 0.001486 -0.000853 -0.000779 0.003613 -0.005966 -0.000454 5 C -0.008518 -0.003472 0.003067 -0.005966 0.059135 0.008118 6 H 0.000560 0.000119 0.001610 -0.000454 0.008118 -0.006568 7 C 0.006303 0.002236 -0.004139 0.002335 -0.043092 0.003570 8 H 0.001402 0.000652 -0.000012 0.000191 -0.014369 -0.000674 9 C 0.000413 0.001017 0.001693 0.000349 -0.001094 -0.005799 10 H -0.001376 -0.000792 0.000220 -0.000031 0.012590 0.000127 11 H 0.001158 0.000245 -0.000241 0.000302 -0.003778 -0.001050 12 C -0.000059 -0.000198 0.000022 -0.000154 0.000536 0.001446 13 H -0.000153 -0.000091 0.000029 -0.000062 0.001858 0.000105 14 H 0.000105 -0.000027 0.000047 -0.000006 -0.000368 0.000106 15 H -0.000006 0.000001 -0.000049 0.000007 0.000335 0.000175 16 O 0.001118 -0.001949 -0.000040 0.001628 0.006723 -0.006653 17 O 0.001931 0.000276 -0.000181 -0.000040 -0.014981 0.005353 18 H -0.000501 0.000256 -0.000011 -0.000026 0.001334 -0.002470 19 O 0.001711 0.001782 -0.000463 0.000562 -0.015164 0.000271 20 O -0.001344 -0.000841 0.000161 -0.000257 0.019954 0.001588 7 8 9 10 11 12 1 C 0.006303 0.001402 0.000413 -0.001376 0.001158 -0.000059 2 H 0.002236 0.000652 0.001017 -0.000792 0.000245 -0.000198 3 H -0.004139 -0.000012 0.001693 0.000220 -0.000241 0.000022 4 H 0.002335 0.000191 0.000349 -0.000031 0.000302 -0.000154 5 C -0.043092 -0.014369 -0.001094 0.012590 -0.003778 0.000536 6 H 0.003570 -0.000674 -0.005799 0.000127 -0.001050 0.001446 7 C 0.020736 0.008018 0.028066 -0.045936 0.021969 -0.002182 8 H 0.008018 0.022730 -0.000947 -0.009685 0.002217 -0.001749 9 C 0.028066 -0.000947 -0.016386 -0.003173 -0.007010 0.001918 10 H -0.045936 -0.009685 -0.003173 0.048725 -0.016363 0.000447 11 H 0.021969 0.002217 -0.007010 -0.016363 0.003451 0.003617 12 C -0.002182 -0.001749 0.001918 0.000447 0.003617 -0.002286 13 H -0.002243 -0.000295 -0.000217 0.001926 -0.001333 -0.000054 14 H -0.000703 -0.000044 0.002455 -0.000955 0.001448 -0.000917 15 H 0.000561 -0.000288 -0.000180 -0.000341 0.000364 -0.000111 16 O -0.009287 -0.002653 0.001869 0.001622 -0.000893 -0.000101 17 O 0.010043 0.007331 0.001414 -0.001532 0.000972 -0.000234 18 H 0.000960 0.001552 -0.003794 -0.000755 -0.000042 -0.000145 19 O -0.011605 -0.005523 -0.004418 0.021976 -0.006340 0.000659 20 O -0.005039 -0.003408 0.004943 -0.002908 -0.000022 -0.000135 13 14 15 16 17 18 1 C -0.000153 0.000105 -0.000006 0.001118 0.001931 -0.000501 2 H -0.000091 -0.000027 0.000001 -0.001949 0.000276 0.000256 3 H 0.000029 0.000047 -0.000049 -0.000040 -0.000181 -0.000011 4 H -0.000062 -0.000006 0.000007 0.001628 -0.000040 -0.000026 5 C 0.001858 -0.000368 0.000335 0.006723 -0.014981 0.001334 6 H 0.000105 0.000106 0.000175 -0.006653 0.005353 -0.002470 7 C -0.002243 -0.000703 0.000561 -0.009287 0.010043 0.000960 8 H -0.000295 -0.000044 -0.000288 -0.002653 0.007331 0.001552 9 C -0.000217 0.002455 -0.000180 0.001869 0.001414 -0.003794 10 H 0.001926 -0.000955 -0.000341 0.001622 -0.001532 -0.000755 11 H -0.001333 0.001448 0.000364 -0.000893 0.000972 -0.000042 12 C -0.000054 -0.000917 -0.000111 -0.000101 -0.000234 -0.000145 13 H 0.000595 0.000372 -0.000186 -0.000037 -0.000097 0.000047 14 H 0.000372 -0.001670 0.000069 0.000012 -0.000016 -0.000029 15 H -0.000186 0.000069 0.000113 -0.000033 -0.000063 -0.000014 16 O -0.000037 0.000012 -0.000033 0.260138 -0.069610 -0.007014 17 O -0.000097 -0.000016 -0.000063 -0.069610 0.441250 0.030687 18 H 0.000047 -0.000029 -0.000014 -0.007014 0.030687 -0.108199 19 O 0.000402 -0.000030 -0.000084 -0.024277 0.018952 -0.002949 20 O -0.000064 -0.000016 0.000003 0.024840 -0.072952 0.022100 19 20 1 C 0.001711 -0.001344 2 H 0.001782 -0.000841 3 H -0.000463 0.000161 4 H 0.000562 -0.000257 5 C -0.015164 0.019954 6 H 0.000271 0.001588 7 C -0.011605 -0.005039 8 H -0.005523 -0.003408 9 C -0.004418 0.004943 10 H 0.021976 -0.002908 11 H -0.006340 -0.000022 12 C 0.000659 -0.000135 13 H 0.000402 -0.000064 14 H -0.000030 -0.000016 15 H -0.000084 0.000003 16 O -0.024277 0.024840 17 O 0.018952 -0.072952 18 H -0.002949 0.022100 19 O 0.281562 -0.076629 20 O -0.076629 0.450825 Mulliken charges and spin densities: 1 2 1 C -0.939705 0.000808 2 H 0.298700 0.000298 3 H 0.335327 -0.000885 4 H 0.125066 0.001844 5 C 0.386961 0.002846 6 H 0.293357 -0.000520 7 C 0.579601 -0.019429 8 H 0.491171 0.004445 9 C -0.375971 0.001118 10 H 0.213200 0.003785 11 H 0.118671 -0.001329 12 C -0.944782 0.000321 13 H 0.310205 0.000502 14 H 0.231422 -0.000170 15 H 0.205899 0.000275 16 O -0.332720 0.175405 17 O -0.459396 0.358505 18 H 0.335386 -0.069013 19 O -0.433495 0.180393 20 O -0.438897 0.360800 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.180612 0.002064 5 C 0.680318 0.002327 7 C 1.070772 -0.014984 9 C -0.044100 0.003574 12 C -0.197256 0.000928 16 O -0.332720 0.175405 17 O -0.459396 0.358505 19 O -0.433495 0.180393 20 O -0.103512 0.291787 Electronic spatial extent (au): = 1269.7745 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2822 Y= 1.1053 Z= 0.6822 Tot= 4.4749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.8791 YY= -55.1310 ZZ= -55.4240 XY= 0.2465 XZ= 0.0482 YZ= -2.1911 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7344 YY= 1.0137 ZZ= 0.7207 XY= 0.2465 XZ= 0.0482 YZ= -2.1911 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3995 YYY= 4.0087 ZZZ= -0.7319 XYY= -0.4246 XXY= -6.7907 XXZ= -2.3911 XZZ= 3.3289 YZZ= -0.3526 YYZ= 2.2592 XYZ= -2.7610 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -907.1738 YYYY= -485.8458 ZZZZ= -202.7880 XXXY= -8.1488 XXXZ= 4.8429 YYYX= 7.4210 YYYZ= 3.2196 ZZZX= 2.9923 ZZZY= 1.9617 XXYY= -238.0481 XXZZ= -191.6673 YYZZ= -115.4105 XXYZ= -4.6440 YYXZ= 5.2645 ZZXY= -0.7627 N-N= 5.217204723725D+02 E-N=-2.209846243350D+03 KE= 4.949853120181D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00135 -1.51966 -0.54225 -0.50690 2 H(1) 0.00002 0.07700 0.02747 0.02568 3 H(1) -0.00026 -1.16451 -0.41553 -0.38844 4 H(1) 0.00017 0.74499 0.26583 0.24850 5 C(13) 0.00100 1.11919 0.39935 0.37332 6 H(1) 0.00006 0.26327 0.09394 0.08782 7 C(13) -0.00019 -0.21509 -0.07675 -0.07175 8 H(1) -0.00009 -0.38517 -0.13744 -0.12848 9 C(13) 0.00015 0.16760 0.05980 0.05591 10 H(1) 0.00031 1.37877 0.49198 0.45991 11 H(1) -0.00001 -0.03518 -0.01255 -0.01173 12 C(13) -0.00020 -0.22996 -0.08205 -0.07670 13 H(1) 0.00006 0.25073 0.08947 0.08364 14 H(1) -0.00005 -0.20342 -0.07258 -0.06785 15 H(1) 0.00000 -0.01021 -0.00364 -0.00341 16 O(17) 0.02520 -15.27745 -5.45137 -5.09601 17 O(17) -0.00659 3.99748 1.42640 1.33342 18 H(1) -0.02505 -111.95331 -39.94773 -37.34361 19 O(17) 0.02709 -16.42321 -5.86021 -5.47819 20 O(17) -0.00495 3.00258 1.07140 1.00155 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002291 0.001286 -0.003576 2 Atom -0.000332 0.000585 -0.000253 3 Atom 0.001834 0.000053 -0.001887 4 Atom -0.000393 0.002659 -0.002265 5 Atom 0.004810 0.004933 -0.009743 6 Atom 0.005583 -0.002620 -0.002963 7 Atom 0.008234 -0.004081 -0.004152 8 Atom 0.003351 -0.005148 0.001797 9 Atom 0.007566 -0.002783 -0.004783 10 Atom 0.005927 -0.002391 -0.003536 11 Atom 0.004521 -0.002088 -0.002432 12 Atom 0.002450 -0.001217 -0.001233 13 Atom 0.002039 -0.000873 -0.001166 14 Atom 0.001705 -0.000835 -0.000870 15 Atom 0.001787 -0.001233 -0.000554 16 Atom -0.445873 0.248567 0.197306 17 Atom -0.809456 0.406138 0.403318 18 Atom -0.076451 0.092505 -0.016054 19 Atom -0.060018 0.556668 -0.496650 20 Atom -0.264009 1.050677 -0.786668 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003469 0.002762 -0.001210 2 Atom -0.002703 0.003956 -0.002858 3 Atom -0.002426 0.001009 -0.000301 4 Atom -0.003834 0.001926 -0.001901 5 Atom -0.001403 -0.002380 0.004024 6 Atom -0.004065 -0.005520 0.003057 7 Atom -0.000538 -0.005349 0.001856 8 Atom 0.002088 -0.008427 0.001812 9 Atom -0.002710 -0.000564 0.000043 10 Atom 0.002424 -0.000303 0.000176 11 Atom -0.001600 0.001911 -0.000286 12 Atom -0.000887 -0.001305 0.000716 13 Atom -0.000771 -0.000756 0.000328 14 Atom -0.000060 -0.000323 0.000099 15 Atom 0.000153 -0.001454 0.000053 16 Atom 0.056045 0.039563 0.723601 17 Atom 0.105547 0.094498 1.226141 18 Atom 0.048970 0.041084 0.109972 19 Atom 0.679537 -0.011223 0.033532 20 Atom 1.036876 0.152405 0.283042 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0047 -0.628 -0.224 -0.209 -0.3836 -0.0358 0.9228 1 C(13) Bbb -0.0015 -0.198 -0.071 -0.066 0.5454 0.7976 0.2577 Bcc 0.0062 0.826 0.295 0.275 0.7452 -0.6021 0.2864 Baa -0.0043 -2.268 -0.809 -0.757 -0.6993 0.0312 0.7142 2 H(1) Bbb -0.0021 -1.118 -0.399 -0.373 0.4210 0.8254 0.3762 Bcc 0.0063 3.387 1.208 1.130 0.5777 -0.5637 0.5903 Baa -0.0022 -1.196 -0.427 -0.399 -0.3957 -0.3046 0.8664 3 H(1) Bbb -0.0015 -0.781 -0.279 -0.261 0.4267 0.7744 0.4671 Bcc 0.0037 1.978 0.706 0.660 0.8133 -0.5545 0.1765 Baa -0.0036 -1.898 -0.677 -0.633 -0.6727 -0.1969 0.7132 4 H(1) Bbb -0.0025 -1.359 -0.485 -0.453 0.4956 0.5958 0.6320 Bcc 0.0061 3.257 1.162 1.086 -0.5494 0.7786 -0.3032 Baa -0.0110 -1.479 -0.528 -0.493 0.1244 -0.2324 0.9646 5 C(13) Bbb 0.0035 0.473 0.169 0.158 0.7770 0.6274 0.0509 Bcc 0.0075 1.006 0.359 0.336 -0.6170 0.7432 0.2586 Baa -0.0062 -3.292 -1.175 -1.098 0.2433 -0.4578 0.8551 6 H(1) Bbb -0.0041 -2.172 -0.775 -0.724 0.5075 0.8114 0.2900 Bcc 0.0102 5.464 1.950 1.823 0.8266 -0.3634 -0.4297 Baa -0.0070 -0.938 -0.335 -0.313 0.2756 -0.4801 0.8328 7 C(13) Bbb -0.0033 -0.446 -0.159 -0.149 0.2374 0.8735 0.4250 Bcc 0.0103 1.384 0.494 0.462 0.9315 -0.0806 -0.3547 Baa -0.0083 -4.424 -1.578 -1.476 -0.5152 0.6585 -0.5486 8 H(1) Bbb -0.0028 -1.468 -0.524 -0.490 0.4308 0.7523 0.4984 Bcc 0.0110 5.892 2.102 1.965 0.7409 0.0204 -0.6713 Baa -0.0048 -0.646 -0.230 -0.215 0.0576 0.0560 0.9968 9 C(13) Bbb -0.0034 -0.462 -0.165 -0.154 0.2352 0.9696 -0.0680 Bcc 0.0083 1.108 0.395 0.370 0.9702 -0.2383 -0.0427 Baa -0.0036 -1.945 -0.694 -0.649 0.1214 -0.3639 0.9235 10 H(1) Bbb -0.0029 -1.570 -0.560 -0.524 -0.2313 0.8944 0.3829 Bcc 0.0066 3.515 1.254 1.172 0.9653 0.2601 -0.0244 Baa -0.0030 -1.574 -0.562 -0.525 -0.2858 -0.2211 0.9324 11 H(1) Bbb -0.0024 -1.288 -0.459 -0.430 0.1451 0.9518 0.2702 Bcc 0.0054 2.862 1.021 0.955 0.9472 -0.2125 0.2400 Baa -0.0020 -0.265 -0.095 -0.088 0.1077 -0.6134 0.7824 12 C(13) Bbb -0.0012 -0.155 -0.055 -0.052 0.3801 0.7526 0.5378 Bcc 0.0031 0.420 0.150 0.140 0.9187 -0.2395 -0.3142 Baa -0.0014 -0.748 -0.267 -0.250 0.1092 -0.4032 0.9086 13 H(1) Bbb -0.0010 -0.540 -0.193 -0.180 0.3106 0.8821 0.3541 Bcc 0.0024 1.289 0.460 0.430 0.9442 -0.2435 -0.2216 Baa -0.0010 -0.518 -0.185 -0.173 0.0869 -0.5600 0.8239 14 H(1) Bbb -0.0008 -0.414 -0.148 -0.138 0.0922 0.8280 0.5531 Bcc 0.0017 0.932 0.333 0.311 0.9919 -0.0279 -0.1236 Baa -0.0014 -0.724 -0.258 -0.242 -0.3328 0.6854 -0.6476 15 H(1) Bbb -0.0011 -0.602 -0.215 -0.201 0.2751 0.7275 0.6286 Bcc 0.0025 1.327 0.473 0.443 0.9020 0.0311 -0.4306 Baa -0.5031 36.407 12.991 12.144 0.1898 -0.6882 0.7003 16 O(17) Bbb -0.4471 32.355 11.545 10.792 0.9806 0.0976 -0.1698 Bcc 0.9503 -68.762 -24.536 -22.936 0.0485 0.7189 0.6934 Baa -0.8275 59.875 21.365 19.972 0.6162 -0.5811 0.5316 17 O(17) Bbb -0.8116 58.725 20.954 19.589 0.7855 0.4040 -0.4688 Bcc 1.6390 -118.600 -42.319 -39.561 0.0577 0.7065 0.7054 Baa -0.0980 -52.265 -18.649 -17.434 0.8151 0.1180 -0.5673 18 H(1) Bbb -0.0787 -42.014 -14.992 -14.015 0.5261 -0.5609 0.6392 Bcc 0.1767 94.279 33.641 31.448 0.2428 0.8194 0.5192 Baa -0.5250 37.991 13.556 12.672 0.5938 -0.3948 0.7011 19 O(17) Bbb -0.4698 33.997 12.131 11.340 -0.5953 0.3708 0.7129 Bcc 0.9949 -71.988 -25.687 -24.013 0.5414 0.8407 0.0148 Baa -0.8356 60.461 21.574 20.168 0.7820 -0.4880 0.3877 20 O(17) Bbb -0.8276 59.887 21.369 19.976 -0.4003 0.0835 0.9126 Bcc 1.6632 -120.348 -42.943 -40.144 0.4777 0.8688 0.1301 --------------------------------------------------------------------------------- 1\1\GINC-NODE223\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\25-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-0.4843912152,1.9323083758,-0.7694067701\H,-0.2751508204 ,1.5650927457,-1.7732969727\H,-1.5593773286,2.0571747653,-0.6556179315 \H,-0.0144492657,2.9068911571,-0.651684484\C,0.0567296352,0.9792467978 ,0.2740212437\H,-0.176255344,1.3321378858,1.2821343533\C,-0.3717807036 ,-0.4860460203,0.1150306774\H,-0.1843435555,-1.0279541351,1.0414507466 \C,-1.8034143426,-0.7193978986,-0.3249536459\H,-1.9170855275,-1.788768 9074,-0.5047671781\H,-1.9866034842,-0.2187452567,-1.2764254275\C,-2.81 19984148,-0.2630106351,0.7245802905\H,-2.752549912,0.8098375847,0.9105 699885\H,-3.8270989422,-0.4848107778,0.3999047729\H,-2.6459378719,-0.7 73694892,1.6739546231\O,1.4914012415,1.0510715727,0.0912413707\O,2.151 7954777,0.2076799781,0.9205399743\H,1.9845917838,-0.8652730584,0.41319 65461\O,0.5181910117,-1.0561233972,-0.877474439\O,1.5356045783,-1.7117 808846,-0.2626517382\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.83097 78\S2=0.757808\S2-1=0.\S2A=0.750035\RMSD=8.607e-09\RMSF=1.653e-06\Dipo le=-1.6796851,0.45409,0.2683507\Quadrupole=-1.2844425,0.7798324,0.5046 101,0.2138183,0.0120374,-1.6264631\PG=C01 [X(C5H11O4)]\\@ ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 5 days 12 hours 32 minutes 10.3 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 21:41:07 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-rs-avtz-16ooh-ts77.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-0.4843912152,1.9323083758,-0.7694067701 H,0,-0.2751508204,1.5650927457,-1.7732969727 H,0,-1.5593773286,2.0571747653,-0.6556179315 H,0,-0.0144492657,2.9068911571,-0.651684484 C,0,0.0567296352,0.9792467978,0.2740212437 H,0,-0.176255344,1.3321378858,1.2821343533 C,0,-0.3717807036,-0.4860460203,0.1150306774 H,0,-0.1843435555,-1.0279541351,1.0414507466 C,0,-1.8034143426,-0.7193978986,-0.3249536459 H,0,-1.9170855275,-1.7887689074,-0.5047671781 H,0,-1.9866034842,-0.2187452567,-1.2764254275 C,0,-2.8119984148,-0.2630106351,0.7245802905 H,0,-2.752549912,0.8098375847,0.9105699885 H,0,-3.8270989422,-0.4848107778,0.3999047729 H,0,-2.6459378719,-0.773694892,1.6739546231 O,0,1.4914012415,1.0510715727,0.0912413707 O,0,2.1517954777,0.2076799781,0.9205399743 H,0,1.9845917838,-0.8652730584,0.4131965461 O,0,0.5181910117,-1.0561233972,-0.877474439 O,0,1.5356045783,-1.7117808846,-0.2626517382 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0882 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5132 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0932 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5349 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4481 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0895 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5158 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4499 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0906 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5255 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0905 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0907 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3547 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.1986 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.1726 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3576 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.9553 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5804 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.7619 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.2095 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.6969 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.5719 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.8758 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 115.4671 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 103.6513 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.1318 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.152 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 108.1117 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.7987 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 116.1489 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 105.956 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.4345 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 106.3143 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 108.6943 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.297 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.9499 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.2527 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.7883 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.7529 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.599 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.0642 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.5099 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.984 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.5875 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.691 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.8287 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 112.0141 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 103.3084 calculate D2E/DX2 analytically ! ! A33 A(17,18,20) 160.6735 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 109.8709 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 101.498 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -178.4449 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -52.3129 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 65.7222 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -57.4754 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 68.6567 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -173.3082 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 61.7902 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -172.0778 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -54.0427 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -163.7303 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) -38.9316 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 81.8483 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -37.2198 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 87.5789 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) -151.6412 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 80.7502 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -154.4511 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -33.6712 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -177.5515 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 64.7036 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -54.5269 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 173.4404 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 57.6637 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -65.9042 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -61.5748 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) -177.3515 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 59.0806 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) 54.1377 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) -61.639 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) 174.7932 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) 97.0819 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) -19.7101 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) -137.4226 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 62.6016 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -177.4161 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -57.8393 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -178.1718 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -58.1895 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) 61.3873 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -60.6024 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 59.3799 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 178.9567 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 76.1826 calculate D2E/DX2 analytically ! ! D44 D(16,17,18,20) -17.4301 calculate D2E/DX2 analytically ! ! D45 D(17,18,20,19) -1.5194 calculate D2E/DX2 analytically ! ! D46 D(7,19,20,18) -56.3156 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 -0.484391 1.932308 -0.769407 2 1 0 -0.275151 1.565093 -1.773297 3 1 0 -1.559377 2.057175 -0.655618 4 1 0 -0.014449 2.906891 -0.651684 5 6 0 0.056730 0.979247 0.274021 6 1 0 -0.176255 1.332138 1.282134 7 6 0 -0.371781 -0.486046 0.115031 8 1 0 -0.184344 -1.027954 1.041451 9 6 0 -1.803414 -0.719398 -0.324954 10 1 0 -1.917086 -1.788769 -0.504767 11 1 0 -1.986603 -0.218745 -1.276425 12 6 0 -2.811998 -0.263011 0.724580 13 1 0 -2.752550 0.809838 0.910570 14 1 0 -3.827099 -0.484811 0.399905 15 1 0 -2.645938 -0.773695 1.673955 16 8 0 1.491401 1.051072 0.091241 17 8 0 2.151795 0.207680 0.920540 18 1 0 1.984592 -0.865273 0.413197 19 8 0 0.518191 -1.056123 -0.877474 20 8 0 1.535605 -1.711781 -0.262652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089231 0.000000 3 H 1.088180 1.772171 0.000000 4 H 1.088355 1.768164 1.763189 0.000000 5 C 1.513235 2.155197 2.153592 2.139582 0.000000 6 H 2.159623 3.065894 2.488692 2.499137 1.093209 7 C 2.577469 2.789675 2.910714 3.496793 1.534921 8 H 3.483158 3.828177 3.780050 4.287024 2.162388 9 C 2.994813 3.106797 2.806822 4.056738 2.589266 10 H 3.996131 3.943793 3.865488 5.068613 3.487745 11 H 2.672217 2.521513 2.397444 3.748239 2.830950 12 C 3.531172 4.002118 2.976116 4.446197 3.158450 13 H 3.037566 3.729753 2.330763 3.786221 2.885471 14 H 4.287592 4.641255 3.566284 5.210161 4.152522 15 H 4.238485 4.793131 3.823787 5.087243 3.512411 16 O 2.328315 2.619433 3.298074 2.502717 1.448050 17 O 3.574877 3.871614 4.435956 3.801348 2.324350 18 H 3.914191 3.974150 4.716225 4.399927 2.671755 19 O 3.153978 2.881434 3.749418 4.005018 2.383615 20 O 4.197210 4.037175 4.892685 4.887345 3.117165 6 7 8 9 10 6 H 0.000000 7 C 2.169367 0.000000 8 H 2.372347 1.089519 0.000000 9 C 3.072324 1.515788 2.140948 0.000000 10 H 3.995443 2.114049 2.443772 1.090325 0.000000 11 H 3.496974 2.148314 3.045572 1.090647 1.750789 12 C 3.130896 2.525066 2.755016 1.525468 2.154090 13 H 2.654835 2.824935 3.160742 2.183103 3.074725 14 H 4.172324 3.467042 3.738483 2.162348 2.483322 15 H 3.269157 2.772143 2.554243 2.169891 2.511659 16 O 2.068406 2.415521 2.834319 3.763455 4.476349 17 O 2.610551 2.738346 2.645554 4.249048 4.751116 18 H 3.202019 2.405246 2.263945 3.862012 4.113221 19 O 3.293927 1.449864 2.043679 2.410086 2.570263 20 O 3.818674 2.298519 2.264183 3.483928 3.462025 11 12 13 14 15 11 H 0.000000 12 C 2.165008 0.000000 13 H 2.535272 1.090472 0.000000 14 H 2.503657 1.088595 1.758280 0.000000 15 H 3.073668 1.090727 1.761164 1.761192 0.000000 16 O 3.947083 4.543917 4.329043 5.544425 4.790859 17 O 4.704768 4.989910 4.941184 6.041339 4.954692 18 H 4.363853 4.844271 5.049147 5.824146 4.799969 19 O 2.671022 3.779652 4.168532 4.565046 4.074465 20 O 3.957631 4.687773 5.111094 5.541031 4.702738 16 17 18 19 20 16 O 0.000000 17 O 1.354683 0.000000 18 H 2.004811 1.198575 0.000000 19 O 2.515118 2.738379 1.962801 0.000000 20 O 2.785776 2.337512 1.172577 1.357580 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 -0.507656 1.917092 -0.785945 2 1 0 -0.296177 1.542958 -1.786807 3 1 0 -1.583884 2.029119 -0.670542 4 1 0 -0.050104 2.898767 -0.678821 5 6 0 0.048388 0.981217 0.265166 6 1 0 -0.186637 1.340760 1.270450 7 6 0 -0.361473 -0.490966 0.121380 8 1 0 -0.164708 -1.021448 1.052467 9 6 0 -1.791054 -0.747065 -0.312587 10 1 0 -1.891291 -1.819501 -0.481824 11 1 0 -1.983098 -0.258019 -1.268340 12 6 0 -2.802849 -0.293682 0.735156 13 1 0 -2.756859 0.781589 0.910677 14 1 0 -3.815794 -0.531725 0.415289 15 1 0 -2.627806 -0.793000 1.688953 16 8 0 1.481546 1.069847 0.077943 17 8 0 2.154895 0.243108 0.913568 18 1 0 2.000358 -0.836759 0.416993 19 8 0 0.533337 -1.059011 -0.867935 20 8 0 1.560704 -1.695484 -0.249514 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2143274 1.3033513 0.9991579 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 521.7331801204 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 521.7204723725 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.61D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-ts77.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 = 0.7578 S= 0.5039 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) = -497.830977848 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7578 S= 0.5039 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7578, 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 0.99415654D+02 **** Warning!!: The largest beta MO coefficient is 0.10208325D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.01D+02 5.76D+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= 2.11D+01 4.19D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.61D+00 1.92D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.85D-02 2.30D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 4.59D-04 2.95D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 7.56D-06 2.36D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.03D-07 2.72D-05. 45 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D-09 2.31D-06. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.04D-11 2.63D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.22D-13 1.87D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.98D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 474 with 63 vectors. Isotropic polarizability for W= 0.000000 94.10 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 -- -19.35634 -19.35284 -19.32516 -19.31952 -10.36606 Alpha occ. eigenvalues -- -10.36285 -10.30788 -10.29796 -10.29706 -1.29649 Alpha occ. eigenvalues -- -1.26405 -1.03797 -0.97787 -0.91154 -0.86007 Alpha occ. eigenvalues -- -0.80191 -0.74644 -0.68998 -0.67663 -0.62917 Alpha occ. eigenvalues -- -0.60414 -0.58340 -0.57180 -0.55260 -0.54066 Alpha occ. eigenvalues -- -0.53007 -0.50910 -0.49440 -0.48325 -0.47732 Alpha occ. eigenvalues -- -0.46647 -0.45747 -0.43485 -0.40352 -0.38251 Alpha occ. eigenvalues -- -0.36911 -0.35374 Alpha virt. eigenvalues -- 0.02503 0.03444 0.03497 0.04336 0.05411 Alpha virt. eigenvalues -- 0.05582 0.05862 0.06129 0.06483 0.08187 Alpha virt. eigenvalues -- 0.08472 0.09910 0.10167 0.10835 0.11164 Alpha virt. eigenvalues -- 0.11463 0.11688 0.12221 0.12424 0.12561 Alpha virt. eigenvalues -- 0.13302 0.14032 0.14163 0.14873 0.15146 Alpha virt. eigenvalues -- 0.15374 0.15606 0.16134 0.16580 0.17645 Alpha virt. eigenvalues -- 0.18414 0.18502 0.18881 0.19935 0.20986 Alpha virt. eigenvalues -- 0.21590 0.21812 0.22069 0.22801 0.23353 Alpha virt. eigenvalues -- 0.23731 0.23823 0.24324 0.24930 0.25251 Alpha virt. eigenvalues -- 0.26097 0.26560 0.26976 0.27566 0.27683 Alpha virt. eigenvalues -- 0.28401 0.28845 0.29383 0.30324 0.30946 Alpha virt. eigenvalues -- 0.31798 0.31880 0.32106 0.32259 0.33102 Alpha virt. eigenvalues -- 0.33580 0.33722 0.34372 0.35206 0.35805 Alpha virt. eigenvalues -- 0.36114 0.36573 0.37438 0.37776 0.38043 Alpha virt. eigenvalues -- 0.38456 0.38907 0.39082 0.39556 0.40162 Alpha virt. eigenvalues -- 0.40718 0.41047 0.41355 0.41578 0.42117 Alpha virt. eigenvalues -- 0.42443 0.43281 0.43918 0.44644 0.45506 Alpha virt. eigenvalues -- 0.45800 0.46488 0.47174 0.47601 0.48202 Alpha virt. eigenvalues -- 0.48691 0.48883 0.49723 0.49943 0.50923 Alpha virt. eigenvalues -- 0.51204 0.51685 0.52167 0.52632 0.53149 Alpha virt. eigenvalues -- 0.53845 0.54337 0.54501 0.55179 0.55595 Alpha virt. eigenvalues -- 0.56508 0.57314 0.57694 0.58581 0.58989 Alpha virt. eigenvalues -- 0.59554 0.60114 0.60562 0.61111 0.61907 Alpha virt. eigenvalues -- 0.62188 0.62794 0.63310 0.63766 0.65411 Alpha virt. eigenvalues -- 0.65573 0.66797 0.67212 0.67654 0.68123 Alpha virt. eigenvalues -- 0.69302 0.71087 0.71702 0.71950 0.73683 Alpha virt. eigenvalues -- 0.74086 0.75023 0.75427 0.76652 0.77392 Alpha virt. eigenvalues -- 0.78195 0.78931 0.79228 0.80071 0.80192 Alpha virt. eigenvalues -- 0.80312 0.81253 0.82287 0.82788 0.83243 Alpha virt. eigenvalues -- 0.84042 0.84851 0.85149 0.86015 0.86227 Alpha virt. eigenvalues -- 0.87297 0.87611 0.88301 0.88767 0.89252 Alpha virt. eigenvalues -- 0.90009 0.90277 0.90663 0.92053 0.92209 Alpha virt. eigenvalues -- 0.92845 0.93495 0.95054 0.95251 0.95876 Alpha virt. eigenvalues -- 0.96616 0.97231 0.98478 0.98905 0.99153 Alpha virt. eigenvalues -- 0.99497 1.00393 1.00667 1.01483 1.02484 Alpha virt. eigenvalues -- 1.02742 1.03369 1.03996 1.05537 1.06416 Alpha virt. eigenvalues -- 1.07268 1.07783 1.08400 1.08477 1.09557 Alpha virt. eigenvalues -- 1.10428 1.10978 1.11677 1.12649 1.13187 Alpha virt. eigenvalues -- 1.14132 1.14331 1.14453 1.16150 1.16367 Alpha virt. eigenvalues -- 1.17124 1.17472 1.18045 1.18834 1.19535 Alpha virt. eigenvalues -- 1.19972 1.20476 1.22107 1.22731 1.23651 Alpha virt. eigenvalues -- 1.24356 1.25300 1.25928 1.26730 1.28196 Alpha virt. eigenvalues -- 1.28708 1.28975 1.30222 1.30917 1.31957 Alpha virt. eigenvalues -- 1.32758 1.33749 1.35130 1.35441 1.36665 Alpha virt. eigenvalues -- 1.36989 1.38177 1.38526 1.39159 1.40472 Alpha virt. eigenvalues -- 1.41619 1.41919 1.42065 1.43729 1.44312 Alpha virt. eigenvalues -- 1.45067 1.45744 1.46302 1.46741 1.47893 Alpha virt. eigenvalues -- 1.48236 1.49522 1.50063 1.51435 1.52955 Alpha virt. eigenvalues -- 1.53518 1.54221 1.54729 1.55372 1.56118 Alpha virt. eigenvalues -- 1.56342 1.56999 1.57488 1.58006 1.58923 Alpha virt. eigenvalues -- 1.59556 1.59701 1.60751 1.61684 1.62065 Alpha virt. eigenvalues -- 1.63533 1.64215 1.64998 1.66127 1.66215 Alpha virt. eigenvalues -- 1.67009 1.67711 1.68265 1.69209 1.70063 Alpha virt. eigenvalues -- 1.70363 1.70899 1.72038 1.72852 1.73236 Alpha virt. eigenvalues -- 1.74226 1.74813 1.76441 1.77062 1.78653 Alpha virt. eigenvalues -- 1.79458 1.79539 1.80320 1.81018 1.82372 Alpha virt. eigenvalues -- 1.82799 1.83534 1.84173 1.85480 1.86745 Alpha virt. eigenvalues -- 1.87354 1.89110 1.89435 1.90080 1.90815 Alpha virt. eigenvalues -- 1.93779 1.93995 1.94257 1.94766 1.96128 Alpha virt. eigenvalues -- 1.97465 1.99433 1.99863 2.00253 2.01238 Alpha virt. eigenvalues -- 2.02030 2.04097 2.06252 2.06611 2.07206 Alpha virt. eigenvalues -- 2.07803 2.08394 2.10962 2.11772 2.12234 Alpha virt. eigenvalues -- 2.14061 2.14707 2.15576 2.17116 2.18414 Alpha virt. eigenvalues -- 2.19302 2.19725 2.20417 2.21117 2.23326 Alpha virt. eigenvalues -- 2.24421 2.24448 2.25273 2.26743 2.27818 Alpha virt. eigenvalues -- 2.29465 2.30546 2.31197 2.32346 2.33639 Alpha virt. eigenvalues -- 2.34663 2.35590 2.36999 2.37484 2.37869 Alpha virt. eigenvalues -- 2.39925 2.40515 2.42706 2.44120 2.45062 Alpha virt. eigenvalues -- 2.46683 2.47743 2.50513 2.50580 2.52756 Alpha virt. eigenvalues -- 2.54978 2.56476 2.58215 2.60235 2.60833 Alpha virt. eigenvalues -- 2.61566 2.64536 2.65201 2.67528 2.68920 Alpha virt. eigenvalues -- 2.71761 2.73456 2.75337 2.77020 2.78444 Alpha virt. eigenvalues -- 2.81460 2.83146 2.83653 2.85054 2.86598 Alpha virt. eigenvalues -- 2.89045 2.91858 2.93227 2.93957 2.95886 Alpha virt. eigenvalues -- 2.98035 3.00777 3.02745 3.05080 3.06566 Alpha virt. eigenvalues -- 3.07778 3.09083 3.09835 3.12832 3.14343 Alpha virt. eigenvalues -- 3.17159 3.18743 3.19368 3.21245 3.23300 Alpha virt. eigenvalues -- 3.24597 3.26710 3.27505 3.28505 3.29835 Alpha virt. eigenvalues -- 3.31679 3.32872 3.33968 3.35206 3.37804 Alpha virt. eigenvalues -- 3.38276 3.39366 3.40603 3.41266 3.44264 Alpha virt. eigenvalues -- 3.45195 3.46357 3.47874 3.48812 3.49661 Alpha virt. eigenvalues -- 3.50644 3.51782 3.53901 3.54236 3.56686 Alpha virt. eigenvalues -- 3.56892 3.58275 3.59934 3.60856 3.61709 Alpha virt. eigenvalues -- 3.64141 3.64733 3.66764 3.67062 3.69430 Alpha virt. eigenvalues -- 3.69664 3.70955 3.71316 3.73212 3.74505 Alpha virt. eigenvalues -- 3.75537 3.76936 3.78410 3.79758 3.80230 Alpha virt. eigenvalues -- 3.81408 3.83052 3.85102 3.87072 3.87244 Alpha virt. eigenvalues -- 3.89123 3.90530 3.93603 3.95329 3.96070 Alpha virt. eigenvalues -- 3.97351 3.97975 3.99662 4.01890 4.02299 Alpha virt. eigenvalues -- 4.03469 4.04283 4.04801 4.05344 4.06153 Alpha virt. eigenvalues -- 4.06549 4.07560 4.08744 4.10278 4.12498 Alpha virt. eigenvalues -- 4.14719 4.15071 4.15793 4.18513 4.20223 Alpha virt. eigenvalues -- 4.21802 4.23218 4.24372 4.25067 4.27367 Alpha virt. eigenvalues -- 4.29301 4.30870 4.32213 4.32800 4.34308 Alpha virt. eigenvalues -- 4.36485 4.39078 4.40790 4.41527 4.42156 Alpha virt. eigenvalues -- 4.43942 4.44761 4.46922 4.48759 4.50338 Alpha virt. eigenvalues -- 4.51216 4.53740 4.56250 4.56478 4.60185 Alpha virt. eigenvalues -- 4.62038 4.63048 4.63543 4.65093 4.65821 Alpha virt. eigenvalues -- 4.67332 4.69403 4.69827 4.71189 4.72219 Alpha virt. eigenvalues -- 4.73827 4.74992 4.76889 4.79896 4.81551 Alpha virt. eigenvalues -- 4.82387 4.82803 4.87869 4.88816 4.89912 Alpha virt. eigenvalues -- 4.91133 4.94492 4.96430 4.97923 4.98308 Alpha virt. eigenvalues -- 4.98685 5.00501 5.01294 5.02760 5.04855 Alpha virt. eigenvalues -- 5.05842 5.06826 5.07505 5.10998 5.11829 Alpha virt. eigenvalues -- 5.13093 5.14743 5.17315 5.18908 5.19056 Alpha virt. eigenvalues -- 5.19751 5.21530 5.22884 5.26329 5.27682 Alpha virt. eigenvalues -- 5.31083 5.34892 5.36344 5.36549 5.38511 Alpha virt. eigenvalues -- 5.42510 5.44264 5.45235 5.46469 5.48939 Alpha virt. eigenvalues -- 5.51909 5.55565 5.58254 5.59997 5.62620 Alpha virt. eigenvalues -- 5.64582 5.64733 5.68202 5.72341 5.72896 Alpha virt. eigenvalues -- 5.75875 5.77290 5.83350 5.86001 5.88698 Alpha virt. eigenvalues -- 5.92907 5.95677 5.96891 5.97893 6.00363 Alpha virt. eigenvalues -- 6.03258 6.06749 6.09673 6.10894 6.14651 Alpha virt. eigenvalues -- 6.19952 6.21943 6.24674 6.29404 6.33466 Alpha virt. eigenvalues -- 6.38934 6.42554 6.44456 6.45226 6.51067 Alpha virt. eigenvalues -- 6.52190 6.52729 6.54819 6.57263 6.58265 Alpha virt. eigenvalues -- 6.59645 6.62285 6.63292 6.66990 6.70082 Alpha virt. eigenvalues -- 6.72726 6.73964 6.76518 6.77701 6.84941 Alpha virt. eigenvalues -- 6.89527 6.92218 6.94090 6.97121 7.01768 Alpha virt. eigenvalues -- 7.02524 7.06734 7.07818 7.09308 7.11586 Alpha virt. eigenvalues -- 7.12370 7.15557 7.17270 7.19736 7.20270 Alpha virt. eigenvalues -- 7.28682 7.33495 7.39500 7.43125 7.48122 Alpha virt. eigenvalues -- 7.52423 7.55800 7.66754 7.79826 7.84561 Alpha virt. eigenvalues -- 7.86884 8.02284 8.07744 8.37685 8.45795 Alpha virt. eigenvalues -- 8.61870 14.14327 14.85228 14.99384 15.52444 Alpha virt. eigenvalues -- 17.25719 17.66465 17.95014 18.53360 19.08161 Beta occ. eigenvalues -- -19.35095 -19.34774 -19.31608 -19.31050 -10.36607 Beta occ. eigenvalues -- -10.36296 -10.30787 -10.29796 -10.29708 -1.28090 Beta occ. eigenvalues -- -1.24770 -1.02271 -0.95828 -0.90646 -0.85579 Beta occ. eigenvalues -- -0.79913 -0.74460 -0.68008 -0.66724 -0.62205 Beta occ. eigenvalues -- -0.59128 -0.57827 -0.55229 -0.54783 -0.53667 Beta occ. eigenvalues -- -0.50758 -0.49583 -0.48566 -0.47747 -0.47104 Beta occ. eigenvalues -- -0.45479 -0.45073 -0.43301 -0.39381 -0.36164 Beta occ. eigenvalues -- -0.33172 Beta virt. eigenvalues -- -0.09023 0.02497 0.03442 0.03483 0.04332 Beta virt. eigenvalues -- 0.05400 0.05574 0.05861 0.06116 0.06479 Beta virt. eigenvalues -- 0.08173 0.08470 0.10029 0.10258 0.10847 Beta virt. eigenvalues -- 0.11187 0.11504 0.11775 0.12277 0.12502 Beta virt. eigenvalues -- 0.12711 0.13458 0.14093 0.14245 0.14924 Beta virt. eigenvalues -- 0.15229 0.15462 0.15844 0.16219 0.16632 Beta virt. eigenvalues -- 0.17682 0.18397 0.18503 0.19114 0.20214 Beta virt. eigenvalues -- 0.20988 0.21721 0.21938 0.22155 0.22811 Beta virt. eigenvalues -- 0.23408 0.23823 0.23923 0.24347 0.25017 Beta virt. eigenvalues -- 0.25293 0.26171 0.26555 0.27075 0.27649 Beta virt. eigenvalues -- 0.27741 0.28428 0.28882 0.29419 0.30348 Beta virt. eigenvalues -- 0.31015 0.31842 0.31933 0.32163 0.32254 Beta virt. eigenvalues -- 0.33119 0.33653 0.33756 0.34418 0.35362 Beta virt. eigenvalues -- 0.35846 0.36209 0.36685 0.37463 0.37809 Beta virt. eigenvalues -- 0.38122 0.38503 0.38965 0.39135 0.39813 Beta virt. eigenvalues -- 0.40213 0.40777 0.41188 0.41412 0.41713 Beta virt. eigenvalues -- 0.42154 0.42477 0.43340 0.44247 0.44709 Beta virt. eigenvalues -- 0.45587 0.45799 0.46512 0.47188 0.47636 Beta virt. eigenvalues -- 0.48311 0.48783 0.48996 0.49810 0.49964 Beta virt. eigenvalues -- 0.50954 0.51227 0.51865 0.52315 0.52658 Beta virt. eigenvalues -- 0.53183 0.53845 0.54397 0.54539 0.55209 Beta virt. eigenvalues -- 0.55625 0.56524 0.57348 0.57806 0.58623 Beta virt. eigenvalues -- 0.59037 0.59651 0.60167 0.60605 0.61206 Beta virt. eigenvalues -- 0.62012 0.62264 0.62860 0.63354 0.63862 Beta virt. eigenvalues -- 0.65478 0.65594 0.66831 0.67315 0.67723 Beta virt. eigenvalues -- 0.68156 0.69334 0.71188 0.71744 0.71976 Beta virt. eigenvalues -- 0.73809 0.74110 0.75069 0.75456 0.76707 Beta virt. eigenvalues -- 0.77429 0.78213 0.78963 0.79296 0.80114 Beta virt. eigenvalues -- 0.80229 0.80420 0.81295 0.82331 0.82821 Beta virt. eigenvalues -- 0.83296 0.84128 0.84898 0.85173 0.86084 Beta virt. eigenvalues -- 0.86276 0.87345 0.87680 0.88335 0.88844 Beta virt. eigenvalues -- 0.89312 0.90060 0.90350 0.90693 0.92099 Beta virt. eigenvalues -- 0.92287 0.92881 0.93564 0.95128 0.95449 Beta virt. eigenvalues -- 0.96077 0.96701 0.97290 0.98542 0.99054 Beta virt. eigenvalues -- 0.99278 0.99642 1.00448 1.00734 1.01520 Beta virt. eigenvalues -- 1.02611 1.02886 1.03401 1.04064 1.05614 Beta virt. eigenvalues -- 1.06503 1.07292 1.07820 1.08474 1.08614 Beta virt. eigenvalues -- 1.09627 1.10486 1.11054 1.11785 1.12665 Beta virt. eigenvalues -- 1.13249 1.14150 1.14411 1.14518 1.16195 Beta virt. eigenvalues -- 1.16396 1.17214 1.17499 1.18092 1.18871 Beta virt. eigenvalues -- 1.19599 1.20025 1.20518 1.22198 1.22784 Beta virt. eigenvalues -- 1.23789 1.24369 1.25517 1.25995 1.26761 Beta virt. eigenvalues -- 1.28261 1.28736 1.29064 1.30269 1.30960 Beta virt. eigenvalues -- 1.32007 1.32804 1.33783 1.35267 1.35553 Beta virt. eigenvalues -- 1.36756 1.37070 1.38216 1.38584 1.39220 Beta virt. eigenvalues -- 1.40555 1.41704 1.42008 1.42145 1.43850 Beta virt. eigenvalues -- 1.44344 1.45145 1.45814 1.46451 1.46833 Beta virt. eigenvalues -- 1.47993 1.48317 1.49709 1.50132 1.51490 Beta virt. eigenvalues -- 1.52987 1.53602 1.54287 1.54818 1.55461 Beta virt. eigenvalues -- 1.56172 1.56398 1.57062 1.57576 1.58072 Beta virt. eigenvalues -- 1.58997 1.59622 1.59776 1.60807 1.61726 Beta virt. eigenvalues -- 1.62178 1.63595 1.64316 1.65075 1.66178 Beta virt. eigenvalues -- 1.66289 1.67085 1.67795 1.68323 1.69293 Beta virt. eigenvalues -- 1.70142 1.70459 1.70957 1.72158 1.72925 Beta virt. eigenvalues -- 1.73472 1.74331 1.74925 1.76539 1.77251 Beta virt. eigenvalues -- 1.78759 1.79540 1.79599 1.80533 1.81087 Beta virt. eigenvalues -- 1.82476 1.82947 1.83753 1.84460 1.85545 Beta virt. eigenvalues -- 1.86890 1.87421 1.89221 1.89494 1.90170 Beta virt. eigenvalues -- 1.90924 1.93915 1.94074 1.94381 1.94879 Beta virt. eigenvalues -- 1.96223 1.97544 1.99560 1.99922 2.00360 Beta virt. eigenvalues -- 2.01357 2.02163 2.04290 2.06373 2.06770 Beta virt. eigenvalues -- 2.07351 2.07958 2.08584 2.11064 2.11888 Beta virt. eigenvalues -- 2.12335 2.14288 2.14772 2.15803 2.17285 Beta virt. eigenvalues -- 2.18568 2.19401 2.19900 2.20741 2.21227 Beta virt. eigenvalues -- 2.23503 2.24562 2.24894 2.25494 2.27015 Beta virt. eigenvalues -- 2.28018 2.29794 2.30756 2.31396 2.32525 Beta virt. eigenvalues -- 2.33913 2.34973 2.35858 2.37259 2.37804 Beta virt. eigenvalues -- 2.38155 2.40269 2.40684 2.43164 2.44365 Beta virt. eigenvalues -- 2.45314 2.47017 2.48020 2.50718 2.50830 Beta virt. eigenvalues -- 2.53008 2.55199 2.56739 2.58520 2.60626 Beta virt. eigenvalues -- 2.61171 2.61981 2.64828 2.65514 2.67910 Beta virt. eigenvalues -- 2.69422 2.72063 2.73838 2.75619 2.77523 Beta virt. eigenvalues -- 2.78818 2.81843 2.83558 2.83901 2.85425 Beta virt. eigenvalues -- 2.87071 2.89372 2.92241 2.93664 2.94314 Beta virt. eigenvalues -- 2.96214 2.98304 3.01088 3.03079 3.05367 Beta virt. eigenvalues -- 3.06844 3.08059 3.09341 3.10236 3.13143 Beta virt. eigenvalues -- 3.14475 3.17581 3.18891 3.20005 3.21401 Beta virt. eigenvalues -- 3.23442 3.24896 3.26898 3.27803 3.28775 Beta virt. eigenvalues -- 3.30097 3.31944 3.33088 3.34154 3.35509 Beta virt. eigenvalues -- 3.38035 3.38496 3.39477 3.40815 3.41447 Beta virt. eigenvalues -- 3.44431 3.45456 3.46422 3.47965 3.48861 Beta virt. eigenvalues -- 3.49771 3.50726 3.51922 3.53948 3.54366 Beta virt. eigenvalues -- 3.56731 3.56951 3.58395 3.60040 3.60948 Beta virt. eigenvalues -- 3.61801 3.64221 3.64776 3.66787 3.67116 Beta virt. eigenvalues -- 3.69485 3.69744 3.71005 3.71386 3.73237 Beta virt. eigenvalues -- 3.74560 3.75565 3.76969 3.78490 3.79810 Beta virt. eigenvalues -- 3.80292 3.81462 3.83154 3.85155 3.87095 Beta virt. eigenvalues -- 3.87293 3.89165 3.90582 3.93633 3.95359 Beta virt. eigenvalues -- 3.96115 3.97411 3.98048 3.99688 4.01851 Beta virt. eigenvalues -- 4.02275 4.03494 4.04314 4.04823 4.05390 Beta virt. eigenvalues -- 4.06202 4.06591 4.07613 4.08818 4.10353 Beta virt. eigenvalues -- 4.12602 4.14811 4.15147 4.15941 4.18486 Beta virt. eigenvalues -- 4.20325 4.21885 4.23339 4.24481 4.25150 Beta virt. eigenvalues -- 4.27491 4.29332 4.31088 4.32410 4.33098 Beta virt. eigenvalues -- 4.34354 4.36571 4.39227 4.40870 4.41574 Beta virt. eigenvalues -- 4.42437 4.44045 4.44855 4.47060 4.48795 Beta virt. eigenvalues -- 4.50598 4.51356 4.53844 4.56436 4.56664 Beta virt. eigenvalues -- 4.60353 4.62122 4.63385 4.63730 4.65529 Beta virt. eigenvalues -- 4.65920 4.67450 4.69640 4.70044 4.71485 Beta virt. eigenvalues -- 4.72295 4.74208 4.75060 4.77061 4.80048 Beta virt. eigenvalues -- 4.81908 4.82635 4.82949 4.87841 4.88854 Beta virt. eigenvalues -- 4.90003 4.91369 4.94654 4.96534 4.98048 Beta virt. eigenvalues -- 4.98388 4.98814 5.00628 5.01535 5.02827 Beta virt. eigenvalues -- 5.04920 5.05932 5.06878 5.07578 5.11146 Beta virt. eigenvalues -- 5.11915 5.13201 5.14911 5.17415 5.19044 Beta virt. eigenvalues -- 5.19121 5.19810 5.21603 5.22954 5.26403 Beta virt. eigenvalues -- 5.27802 5.31118 5.34934 5.36432 5.36714 Beta virt. eigenvalues -- 5.38548 5.42543 5.44314 5.45378 5.46518 Beta virt. eigenvalues -- 5.48981 5.51940 5.55633 5.58337 5.60321 Beta virt. eigenvalues -- 5.62701 5.64817 5.64961 5.68329 5.72845 Beta virt. eigenvalues -- 5.73802 5.76546 5.77487 5.83566 5.86343 Beta virt. eigenvalues -- 5.89084 5.92996 5.95786 5.96994 5.98206 Beta virt. eigenvalues -- 6.00483 6.03350 6.06943 6.10210 6.11130 Beta virt. eigenvalues -- 6.15559 6.21054 6.22968 6.25406 6.30439 Beta virt. eigenvalues -- 6.33764 6.39607 6.43389 6.45425 6.46020 Beta virt. eigenvalues -- 6.51363 6.52798 6.54320 6.55234 6.57636 Beta virt. eigenvalues -- 6.58475 6.60610 6.63580 6.63853 6.67922 Beta virt. eigenvalues -- 6.71240 6.73592 6.74624 6.77389 6.79008 Beta virt. eigenvalues -- 6.86257 6.91420 6.94190 6.95229 6.98781 Beta virt. eigenvalues -- 7.03101 7.04611 7.08407 7.09778 7.11069 Beta virt. eigenvalues -- 7.12169 7.13889 7.16652 7.18375 7.21509 Beta virt. eigenvalues -- 7.22012 7.30490 7.35382 7.41252 7.44787 Beta virt. eigenvalues -- 7.49853 7.53954 7.57546 7.68734 7.80808 Beta virt. eigenvalues -- 7.85609 7.88131 8.03484 8.09462 8.38367 Beta virt. eigenvalues -- 8.46418 8.63587 14.15599 14.86399 15.00143 Beta virt. eigenvalues -- 15.53250 17.25727 17.66474 17.95018 18.53368 Beta virt. eigenvalues -- 19.08170 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.104810 0.313148 0.318375 0.543839 -0.322858 -0.117869 2 H 0.313148 0.420611 0.001822 -0.021374 0.054788 0.002051 3 H 0.318375 0.001822 0.399226 -0.033986 0.000268 -0.010833 4 H 0.543839 -0.021374 -0.033986 0.515450 -0.107522 -0.045581 5 C -0.322858 0.054788 0.000268 -0.107522 6.179320 0.354373 6 H -0.117869 0.002051 -0.010833 -0.045581 0.354373 0.652998 7 C 0.071596 -0.087338 0.023115 -0.001590 -0.305979 -0.109949 8 H 0.031604 0.008056 0.012177 -0.000368 -0.121812 -0.026645 9 C -0.056246 0.009337 -0.038024 0.002238 0.015733 0.056317 10 H 0.009509 0.000396 0.004919 -0.000580 0.012134 0.003454 11 H 0.007233 -0.008626 -0.019583 0.000219 -0.087437 0.019212 12 C -0.009491 -0.002446 0.004350 -0.000579 -0.005372 -0.018784 13 H -0.003494 -0.000057 0.006184 -0.001542 0.011477 -0.000315 14 H -0.001970 -0.000962 -0.004200 0.000461 0.011626 -0.001420 15 H 0.000181 -0.000075 0.000796 0.000227 -0.005240 -0.005472 16 O 0.044428 0.003088 -0.002352 0.023865 -0.182783 -0.051831 17 O -0.005774 -0.005462 0.000547 -0.001936 -0.081760 -0.004808 18 H 0.003094 -0.001744 -0.000731 -0.000082 -0.024664 0.015768 19 O 0.017580 0.019008 0.002941 0.004439 0.142922 -0.008149 20 O -0.007989 -0.002922 -0.000337 -0.000666 0.075824 0.004127 7 8 9 10 11 12 1 C 0.071596 0.031604 -0.056246 0.009509 0.007233 -0.009491 2 H -0.087338 0.008056 0.009337 0.000396 -0.008626 -0.002446 3 H 0.023115 0.012177 -0.038024 0.004919 -0.019583 0.004350 4 H -0.001590 -0.000368 0.002238 -0.000580 0.000219 -0.000579 5 C -0.305979 -0.121812 0.015733 0.012134 -0.087437 -0.005372 6 H -0.109949 -0.026645 0.056317 0.003454 0.019212 -0.018784 7 C 6.435263 0.206731 -0.393588 -0.123935 -0.125098 0.109609 8 H 0.206731 0.803536 -0.161645 -0.033580 -0.010149 0.005788 9 C -0.393588 -0.161645 6.029186 0.415188 0.567154 -0.068288 10 H -0.123935 -0.033580 0.415188 0.773319 -0.132876 -0.133952 11 H -0.125098 -0.010149 0.567154 -0.132876 0.719901 -0.055421 12 C 0.109609 0.005788 -0.068288 -0.133952 -0.055421 5.897729 13 H -0.030703 0.000106 0.024140 0.001310 -0.002371 0.321343 14 H 0.002210 -0.007332 -0.055511 -0.010637 -0.020652 0.471785 15 H 0.012355 -0.005944 0.004104 -0.015399 0.004757 0.426994 16 O 0.083341 0.003447 -0.013373 0.002833 0.002820 0.001793 17 O 0.043667 -0.033479 -0.007774 -0.001410 -0.001738 0.003119 18 H 0.009621 -0.009017 0.012838 -0.002578 0.002029 -0.000661 19 O -0.273732 -0.131031 0.044523 0.031399 0.024428 -0.005553 20 O -0.125197 -0.021615 -0.010338 -0.012715 -0.002472 0.002818 13 14 15 16 17 18 1 C -0.003494 -0.001970 0.000181 0.044428 -0.005774 0.003094 2 H -0.000057 -0.000962 -0.000075 0.003088 -0.005462 -0.001744 3 H 0.006184 -0.004200 0.000796 -0.002352 0.000547 -0.000731 4 H -0.001542 0.000461 0.000227 0.023865 -0.001936 -0.000082 5 C 0.011477 0.011626 -0.005240 -0.182783 -0.081760 -0.024664 6 H -0.000315 -0.001420 -0.005472 -0.051831 -0.004808 0.015768 7 C -0.030703 0.002210 0.012355 0.083341 0.043667 0.009621 8 H 0.000106 -0.007332 -0.005944 0.003447 -0.033479 -0.009017 9 C 0.024140 -0.055511 0.004104 -0.013373 -0.007774 0.012838 10 H 0.001310 -0.010637 -0.015399 0.002833 -0.001410 -0.002578 11 H -0.002371 -0.020652 0.004757 0.002820 -0.001738 0.002029 12 C 0.321343 0.471785 0.426994 0.001793 0.003119 -0.000661 13 H 0.379024 -0.018088 0.001084 0.000054 -0.000243 -0.000321 14 H -0.018088 0.401297 0.003158 -0.000763 0.000749 0.000411 15 H 0.001084 0.003158 0.370458 0.000403 0.000335 0.000015 16 O 0.000054 -0.000763 0.000403 8.698655 -0.290291 0.018954 17 O -0.000243 0.000749 0.000335 -0.290291 8.961233 0.050817 18 H -0.000321 0.000411 0.000015 0.018954 0.050817 0.469565 19 O 0.002238 -0.001994 0.000933 -0.026066 0.033827 0.017426 20 O -0.000031 0.000409 0.000431 0.016499 -0.200223 0.103873 19 20 1 C 0.017580 -0.007989 2 H 0.019008 -0.002922 3 H 0.002941 -0.000337 4 H 0.004439 -0.000666 5 C 0.142922 0.075824 6 H -0.008149 0.004127 7 C -0.273732 -0.125197 8 H -0.131031 -0.021615 9 C 0.044523 -0.010338 10 H 0.031399 -0.012715 11 H 0.024428 -0.002472 12 C -0.005553 0.002818 13 H 0.002238 -0.000031 14 H -0.001994 0.000409 15 H 0.000933 0.000431 16 O -0.026066 0.016499 17 O 0.033827 -0.200223 18 H 0.017426 0.103873 19 O 8.795786 -0.257429 20 O -0.257429 8.876849 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.001246 -0.001953 -0.000223 0.001486 -0.008518 0.000560 2 H -0.001953 0.004137 -0.000246 -0.000853 -0.003472 0.000119 3 H -0.000223 -0.000246 -0.001350 -0.000779 0.003067 0.001610 4 H 0.001486 -0.000853 -0.000779 0.003613 -0.005966 -0.000454 5 C -0.008518 -0.003472 0.003067 -0.005966 0.059134 0.008118 6 H 0.000560 0.000119 0.001610 -0.000454 0.008118 -0.006568 7 C 0.006303 0.002236 -0.004139 0.002335 -0.043092 0.003570 8 H 0.001402 0.000652 -0.000012 0.000191 -0.014369 -0.000674 9 C 0.000413 0.001017 0.001693 0.000349 -0.001094 -0.005799 10 H -0.001376 -0.000792 0.000220 -0.000031 0.012590 0.000127 11 H 0.001158 0.000245 -0.000241 0.000302 -0.003778 -0.001050 12 C -0.000059 -0.000198 0.000022 -0.000154 0.000536 0.001446 13 H -0.000153 -0.000091 0.000029 -0.000062 0.001858 0.000105 14 H 0.000105 -0.000027 0.000047 -0.000006 -0.000368 0.000106 15 H -0.000006 0.000001 -0.000049 0.000007 0.000335 0.000175 16 O 0.001118 -0.001949 -0.000040 0.001628 0.006723 -0.006653 17 O 0.001931 0.000276 -0.000181 -0.000040 -0.014982 0.005353 18 H -0.000501 0.000256 -0.000011 -0.000026 0.001334 -0.002470 19 O 0.001711 0.001782 -0.000463 0.000562 -0.015164 0.000271 20 O -0.001344 -0.000841 0.000161 -0.000257 0.019954 0.001588 7 8 9 10 11 12 1 C 0.006303 0.001402 0.000413 -0.001376 0.001158 -0.000059 2 H 0.002236 0.000652 0.001017 -0.000792 0.000245 -0.000198 3 H -0.004139 -0.000012 0.001693 0.000220 -0.000241 0.000022 4 H 0.002335 0.000191 0.000349 -0.000031 0.000302 -0.000154 5 C -0.043092 -0.014369 -0.001094 0.012590 -0.003778 0.000536 6 H 0.003570 -0.000674 -0.005799 0.000127 -0.001050 0.001446 7 C 0.020736 0.008017 0.028066 -0.045936 0.021969 -0.002182 8 H 0.008017 0.022730 -0.000947 -0.009685 0.002217 -0.001749 9 C 0.028066 -0.000947 -0.016386 -0.003173 -0.007010 0.001918 10 H -0.045936 -0.009685 -0.003173 0.048725 -0.016363 0.000447 11 H 0.021969 0.002217 -0.007010 -0.016363 0.003451 0.003617 12 C -0.002182 -0.001749 0.001918 0.000447 0.003617 -0.002286 13 H -0.002243 -0.000295 -0.000217 0.001926 -0.001333 -0.000054 14 H -0.000703 -0.000044 0.002455 -0.000955 0.001448 -0.000917 15 H 0.000561 -0.000288 -0.000180 -0.000341 0.000364 -0.000111 16 O -0.009287 -0.002653 0.001869 0.001622 -0.000893 -0.000101 17 O 0.010043 0.007331 0.001414 -0.001532 0.000972 -0.000234 18 H 0.000960 0.001552 -0.003794 -0.000755 -0.000042 -0.000145 19 O -0.011605 -0.005523 -0.004418 0.021976 -0.006340 0.000659 20 O -0.005039 -0.003408 0.004943 -0.002908 -0.000022 -0.000135 13 14 15 16 17 18 1 C -0.000153 0.000105 -0.000006 0.001118 0.001931 -0.000501 2 H -0.000091 -0.000027 0.000001 -0.001949 0.000276 0.000256 3 H 0.000029 0.000047 -0.000049 -0.000040 -0.000181 -0.000011 4 H -0.000062 -0.000006 0.000007 0.001628 -0.000040 -0.000026 5 C 0.001858 -0.000368 0.000335 0.006723 -0.014982 0.001334 6 H 0.000105 0.000106 0.000175 -0.006653 0.005353 -0.002470 7 C -0.002243 -0.000703 0.000561 -0.009287 0.010043 0.000960 8 H -0.000295 -0.000044 -0.000288 -0.002653 0.007331 0.001552 9 C -0.000217 0.002455 -0.000180 0.001869 0.001414 -0.003794 10 H 0.001926 -0.000955 -0.000341 0.001622 -0.001532 -0.000755 11 H -0.001333 0.001448 0.000364 -0.000893 0.000972 -0.000042 12 C -0.000054 -0.000917 -0.000111 -0.000101 -0.000234 -0.000145 13 H 0.000595 0.000372 -0.000186 -0.000037 -0.000097 0.000047 14 H 0.000372 -0.001670 0.000069 0.000012 -0.000016 -0.000029 15 H -0.000186 0.000069 0.000113 -0.000033 -0.000063 -0.000014 16 O -0.000037 0.000012 -0.000033 0.260138 -0.069609 -0.007014 17 O -0.000097 -0.000016 -0.000063 -0.069609 0.441250 0.030687 18 H 0.000047 -0.000029 -0.000014 -0.007014 0.030687 -0.108199 19 O 0.000402 -0.000030 -0.000084 -0.024277 0.018952 -0.002949 20 O -0.000064 -0.000016 0.000003 0.024840 -0.072952 0.022100 19 20 1 C 0.001711 -0.001344 2 H 0.001782 -0.000841 3 H -0.000463 0.000161 4 H 0.000562 -0.000257 5 C -0.015164 0.019954 6 H 0.000271 0.001588 7 C -0.011605 -0.005039 8 H -0.005523 -0.003408 9 C -0.004418 0.004943 10 H 0.021976 -0.002908 11 H -0.006340 -0.000022 12 C 0.000659 -0.000135 13 H 0.000402 -0.000064 14 H -0.000030 -0.000016 15 H -0.000084 0.000003 16 O -0.024277 0.024840 17 O 0.018952 -0.072952 18 H -0.002949 0.022100 19 O 0.281561 -0.076629 20 O -0.076629 0.450825 Mulliken charges and spin densities: 1 2 1 C -0.939705 0.000808 2 H 0.298700 0.000298 3 H 0.335327 -0.000885 4 H 0.125066 0.001844 5 C 0.386961 0.002846 6 H 0.293357 -0.000520 7 C 0.579601 -0.019429 8 H 0.491171 0.004445 9 C -0.375971 0.001118 10 H 0.213200 0.003785 11 H 0.118671 -0.001329 12 C -0.944782 0.000321 13 H 0.310205 0.000502 14 H 0.231422 -0.000170 15 H 0.205900 0.000275 16 O -0.332720 0.175405 17 O -0.459396 0.358505 18 H 0.335386 -0.069013 19 O -0.433495 0.180393 20 O -0.438897 0.360800 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.180612 0.002064 5 C 0.680318 0.002326 7 C 1.070772 -0.014984 9 C -0.044100 0.003574 12 C -0.197256 0.000928 16 O -0.332720 0.175405 17 O -0.459396 0.358505 19 O -0.433495 0.180393 20 O -0.103512 0.291787 APT charges: 1 1 C 0.010817 2 H 0.014886 3 H 0.008640 4 H 0.020986 5 C 0.304756 6 H -0.008084 7 C 0.213195 8 H -0.015808 9 C 0.108653 10 H -0.000739 11 H -0.015960 12 C 0.043811 13 H -0.004941 14 H -0.008166 15 H -0.009958 16 O -0.282917 17 O 0.167334 18 H -0.500505 19 O -0.254892 20 O 0.208891 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055330 5 C 0.296672 7 C 0.197388 9 C 0.091953 12 C 0.020747 16 O -0.282917 17 O 0.167334 19 O -0.254892 20 O -0.291615 Electronic spatial extent (au): = 1269.7745 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2822 Y= 1.1053 Z= 0.6822 Tot= 4.4749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.8791 YY= -55.1310 ZZ= -55.4240 XY= 0.2465 XZ= 0.0482 YZ= -2.1911 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7344 YY= 1.0137 ZZ= 0.7207 XY= 0.2465 XZ= 0.0482 YZ= -2.1911 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3995 YYY= 4.0087 ZZZ= -0.7319 XYY= -0.4246 XXY= -6.7907 XXZ= -2.3911 XZZ= 3.3289 YZZ= -0.3526 YYZ= 2.2592 XYZ= -2.7610 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -907.1737 YYYY= -485.8458 ZZZZ= -202.7880 XXXY= -8.1487 XXXZ= 4.8429 YYYX= 7.4210 YYYZ= 3.2196 ZZZX= 2.9923 ZZZY= 1.9617 XXYY= -238.0481 XXZZ= -191.6673 YYZZ= -115.4104 XXYZ= -4.6440 YYXZ= 5.2645 ZZXY= -0.7627 N-N= 5.217204723725D+02 E-N=-2.209846246774D+03 KE= 4.949853136895D+02 Exact polarizability: 97.134 6.068 108.008 7.305 10.103 77.169 Approx polarizability: 95.671 0.974 108.102 9.652 7.798 90.398 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00135 -1.51966 -0.54225 -0.50690 2 H(1) 0.00002 0.07700 0.02747 0.02568 3 H(1) -0.00026 -1.16452 -0.41553 -0.38844 4 H(1) 0.00017 0.74498 0.26583 0.24850 5 C(13) 0.00100 1.11925 0.39938 0.37334 6 H(1) 0.00006 0.26329 0.09395 0.08782 7 C(13) -0.00019 -0.21502 -0.07673 -0.07172 8 H(1) -0.00009 -0.38520 -0.13745 -0.12849 9 C(13) 0.00015 0.16759 0.05980 0.05590 10 H(1) 0.00031 1.37879 0.49199 0.45991 11 H(1) -0.00001 -0.03517 -0.01255 -0.01173 12 C(13) -0.00020 -0.22995 -0.08205 -0.07670 13 H(1) 0.00006 0.25073 0.08947 0.08364 14 H(1) -0.00005 -0.20342 -0.07258 -0.06785 15 H(1) 0.00000 -0.01021 -0.00364 -0.00341 16 O(17) 0.02520 -15.27746 -5.45138 -5.09601 17 O(17) -0.00659 3.99758 1.42644 1.33345 18 H(1) -0.02505 -111.95358 -39.94782 -37.34369 19 O(17) 0.02709 -16.42316 -5.86019 -5.47818 20 O(17) -0.00495 3.00257 1.07139 1.00155 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002291 0.001286 -0.003576 2 Atom -0.000332 0.000585 -0.000253 3 Atom 0.001834 0.000053 -0.001887 4 Atom -0.000393 0.002659 -0.002265 5 Atom 0.004810 0.004933 -0.009743 6 Atom 0.005583 -0.002620 -0.002963 7 Atom 0.008234 -0.004081 -0.004152 8 Atom 0.003351 -0.005148 0.001797 9 Atom 0.007566 -0.002783 -0.004783 10 Atom 0.005927 -0.002391 -0.003536 11 Atom 0.004521 -0.002088 -0.002432 12 Atom 0.002450 -0.001217 -0.001233 13 Atom 0.002039 -0.000873 -0.001166 14 Atom 0.001705 -0.000835 -0.000870 15 Atom 0.001787 -0.001233 -0.000554 16 Atom -0.445873 0.248569 0.197304 17 Atom -0.809455 0.406141 0.403314 18 Atom -0.076451 0.092505 -0.016054 19 Atom -0.060018 0.556667 -0.496649 20 Atom -0.264010 1.050677 -0.786668 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003469 0.002762 -0.001210 2 Atom -0.002703 0.003956 -0.002858 3 Atom -0.002426 0.001009 -0.000301 4 Atom -0.003834 0.001926 -0.001901 5 Atom -0.001403 -0.002380 0.004024 6 Atom -0.004065 -0.005520 0.003057 7 Atom -0.000538 -0.005349 0.001856 8 Atom 0.002088 -0.008427 0.001812 9 Atom -0.002710 -0.000564 0.000043 10 Atom 0.002424 -0.000303 0.000176 11 Atom -0.001600 0.001911 -0.000286 12 Atom -0.000887 -0.001305 0.000716 13 Atom -0.000771 -0.000756 0.000328 14 Atom -0.000060 -0.000323 0.000099 15 Atom 0.000153 -0.001454 0.000053 16 Atom 0.056046 0.039564 0.723601 17 Atom 0.105552 0.094502 1.226141 18 Atom 0.048970 0.041084 0.109973 19 Atom 0.679536 -0.011223 0.033533 20 Atom 1.036876 0.152407 0.283044 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0047 -0.628 -0.224 -0.209 -0.3836 -0.0358 0.9228 1 C(13) Bbb -0.0015 -0.198 -0.071 -0.066 0.5454 0.7976 0.2577 Bcc 0.0062 0.826 0.295 0.275 0.7452 -0.6021 0.2864 Baa -0.0043 -2.268 -0.809 -0.757 -0.6993 0.0312 0.7142 2 H(1) Bbb -0.0021 -1.118 -0.399 -0.373 0.4210 0.8254 0.3762 Bcc 0.0063 3.387 1.208 1.130 0.5777 -0.5637 0.5903 Baa -0.0022 -1.196 -0.427 -0.399 -0.3957 -0.3045 0.8664 3 H(1) Bbb -0.0015 -0.781 -0.279 -0.261 0.4267 0.7744 0.4671 Bcc 0.0037 1.978 0.706 0.660 0.8133 -0.5545 0.1765 Baa -0.0036 -1.898 -0.677 -0.633 -0.6727 -0.1969 0.7132 4 H(1) Bbb -0.0025 -1.359 -0.485 -0.453 0.4956 0.5958 0.6320 Bcc 0.0061 3.257 1.162 1.086 -0.5494 0.7786 -0.3032 Baa -0.0110 -1.479 -0.528 -0.493 0.1244 -0.2324 0.9646 5 C(13) Bbb 0.0035 0.473 0.169 0.158 0.7770 0.6274 0.0509 Bcc 0.0075 1.006 0.359 0.336 -0.6170 0.7432 0.2586 Baa -0.0062 -3.292 -1.175 -1.098 0.2433 -0.4578 0.8551 6 H(1) Bbb -0.0041 -2.172 -0.775 -0.724 0.5075 0.8114 0.2900 Bcc 0.0102 5.464 1.950 1.823 0.8266 -0.3634 -0.4297 Baa -0.0070 -0.938 -0.335 -0.313 0.2756 -0.4801 0.8328 7 C(13) Bbb -0.0033 -0.446 -0.159 -0.149 0.2374 0.8735 0.4250 Bcc 0.0103 1.384 0.494 0.462 0.9315 -0.0806 -0.3547 Baa -0.0083 -4.424 -1.578 -1.476 -0.5152 0.6585 -0.5486 8 H(1) Bbb -0.0028 -1.468 -0.524 -0.490 0.4308 0.7523 0.4984 Bcc 0.0110 5.892 2.102 1.965 0.7409 0.0204 -0.6713 Baa -0.0048 -0.646 -0.230 -0.215 0.0576 0.0560 0.9968 9 C(13) Bbb -0.0034 -0.462 -0.165 -0.154 0.2352 0.9696 -0.0680 Bcc 0.0083 1.108 0.395 0.370 0.9702 -0.2384 -0.0427 Baa -0.0036 -1.945 -0.694 -0.649 0.1214 -0.3639 0.9235 10 H(1) Bbb -0.0029 -1.570 -0.560 -0.524 -0.2313 0.8944 0.3829 Bcc 0.0066 3.515 1.254 1.172 0.9653 0.2601 -0.0244 Baa -0.0030 -1.574 -0.562 -0.525 -0.2858 -0.2211 0.9324 11 H(1) Bbb -0.0024 -1.288 -0.459 -0.430 0.1451 0.9518 0.2702 Bcc 0.0054 2.862 1.021 0.955 0.9472 -0.2125 0.2400 Baa -0.0020 -0.265 -0.095 -0.088 0.1077 -0.6134 0.7824 12 C(13) Bbb -0.0012 -0.155 -0.055 -0.052 0.3801 0.7526 0.5378 Bcc 0.0031 0.420 0.150 0.140 0.9187 -0.2395 -0.3142 Baa -0.0014 -0.748 -0.267 -0.250 0.1092 -0.4032 0.9086 13 H(1) Bbb -0.0010 -0.540 -0.193 -0.180 0.3106 0.8821 0.3541 Bcc 0.0024 1.289 0.460 0.430 0.9442 -0.2435 -0.2216 Baa -0.0010 -0.518 -0.185 -0.173 0.0869 -0.5600 0.8239 14 H(1) Bbb -0.0008 -0.414 -0.148 -0.138 0.0922 0.8280 0.5531 Bcc 0.0017 0.932 0.333 0.311 0.9919 -0.0279 -0.1236 Baa -0.0014 -0.724 -0.258 -0.242 -0.3328 0.6854 -0.6476 15 H(1) Bbb -0.0011 -0.602 -0.215 -0.201 0.2751 0.7275 0.6286 Bcc 0.0025 1.327 0.473 0.443 0.9020 0.0311 -0.4306 Baa -0.5031 36.407 12.991 12.144 0.1898 -0.6882 0.7003 16 O(17) Bbb -0.4471 32.355 11.545 10.792 0.9806 0.0976 -0.1698 Bcc 0.9503 -68.762 -24.536 -22.937 0.0485 0.7189 0.6934 Baa -0.8275 59.875 21.365 19.972 0.6162 -0.5811 0.5316 17 O(17) Bbb -0.8116 58.725 20.955 19.589 0.7855 0.4040 -0.4688 Bcc 1.6390 -118.600 -42.319 -39.561 0.0577 0.7065 0.7054 Baa -0.0980 -52.265 -18.649 -17.434 0.8151 0.1180 -0.5673 18 H(1) Bbb -0.0787 -42.015 -14.992 -14.015 0.5261 -0.5609 0.6392 Bcc 0.1767 94.279 33.641 31.448 0.2428 0.8194 0.5192 Baa -0.5250 37.991 13.556 12.672 0.5938 -0.3948 0.7011 19 O(17) Bbb -0.4698 33.997 12.131 11.340 -0.5953 0.3708 0.7129 Bcc 0.9949 -71.988 -25.687 -24.013 0.5414 0.8407 0.0148 Baa -0.8356 60.461 21.574 20.168 0.7820 -0.4880 0.3876 20 O(17) Bbb -0.8276 59.887 21.369 19.976 -0.4003 0.0834 0.9126 Bcc 1.6632 -120.348 -42.943 -40.144 0.4777 0.8688 0.1301 --------------------------------------------------------------------------------- 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 ----2393.7690 -8.0606 -6.7516 -0.0012 -0.0009 -0.0008 Low frequencies --- 16.8006 84.5358 136.8561 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 9.7566991 23.6516079 6.7914289 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 -- -2393.7683 84.5126 136.8224 Red. masses -- 1.1345 4.1075 2.6802 Frc consts -- 3.8301 0.0173 0.0296 IR Inten -- 5102.8418 0.5953 1.0673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 0.11 0.21 -0.08 -0.07 0.09 2 1 0.00 0.01 0.00 -0.22 0.21 0.14 -0.04 -0.04 0.09 3 1 0.00 0.01 -0.01 -0.06 0.11 0.36 -0.08 -0.12 0.07 4 1 0.01 -0.01 0.00 -0.05 0.09 0.25 -0.13 -0.05 0.12 5 6 0.02 0.00 0.00 0.05 0.00 0.04 -0.02 -0.06 0.07 6 1 -0.03 -0.02 0.00 0.23 -0.06 0.11 -0.01 -0.09 0.09 7 6 -0.01 0.01 0.01 -0.02 0.00 0.02 0.02 -0.07 0.06 8 1 0.01 0.00 -0.01 -0.11 0.00 0.04 0.06 -0.09 0.04 9 6 0.00 0.00 0.00 0.00 0.06 -0.10 0.02 -0.08 0.05 10 1 -0.01 0.00 0.00 0.02 0.07 -0.22 -0.04 -0.11 0.28 11 1 0.00 0.00 0.00 0.07 0.15 -0.06 0.13 -0.27 -0.07 12 6 0.00 0.00 0.00 -0.08 -0.07 -0.13 -0.04 0.23 -0.14 13 1 0.00 0.00 0.00 -0.04 -0.11 0.08 -0.05 0.27 -0.43 14 1 0.00 0.00 0.00 -0.06 0.04 -0.28 -0.02 0.15 -0.16 15 1 0.00 0.00 0.00 -0.21 -0.26 -0.20 -0.13 0.49 0.01 16 8 -0.02 0.02 -0.02 0.02 -0.04 -0.18 -0.04 0.02 0.02 17 8 0.01 -0.05 0.01 0.12 0.08 -0.14 0.05 0.02 -0.05 18 1 0.21 0.83 0.51 0.05 0.01 0.04 0.07 0.03 -0.08 19 8 0.03 -0.02 0.01 0.01 -0.07 0.09 -0.01 -0.03 0.01 20 8 -0.04 0.00 -0.04 -0.03 -0.05 0.18 0.08 0.03 -0.08 4 5 6 A A A Frequencies -- 192.4174 204.4936 245.9012 Red. masses -- 2.8358 1.3175 1.1020 Frc consts -- 0.0619 0.0325 0.0393 IR Inten -- 0.2119 0.3564 0.0331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.06 0.00 -0.08 -0.04 0.04 0.03 -0.01 2 1 -0.08 0.13 0.01 -0.07 -0.21 -0.02 0.54 0.28 0.00 3 1 -0.10 -0.04 0.06 0.02 0.00 0.00 -0.04 -0.38 -0.39 4 1 -0.13 0.02 0.16 0.08 -0.10 -0.18 -0.35 0.17 0.35 5 6 -0.05 -0.07 -0.04 0.00 -0.01 0.02 0.00 0.00 0.00 6 1 -0.06 -0.16 -0.01 -0.02 0.03 0.00 -0.03 -0.01 -0.01 7 6 0.00 -0.08 -0.12 0.00 -0.01 0.05 0.00 0.00 0.00 8 1 -0.06 -0.10 -0.11 0.00 -0.03 0.04 0.00 0.02 0.01 9 6 -0.02 0.05 -0.09 0.00 0.04 0.01 -0.01 -0.02 0.02 10 1 -0.17 0.07 -0.13 -0.03 0.05 -0.06 0.00 -0.02 0.04 11 1 -0.05 0.13 -0.04 0.05 0.10 0.04 -0.01 -0.04 0.00 12 6 0.19 0.14 0.08 -0.04 0.00 -0.01 -0.01 -0.01 0.01 13 1 0.50 0.09 0.27 0.28 -0.08 0.38 0.07 -0.03 0.09 14 1 0.09 0.48 0.15 -0.06 0.45 -0.29 -0.02 0.10 -0.05 15 1 0.16 -0.08 -0.03 -0.39 -0.40 -0.16 -0.09 -0.09 -0.02 16 8 -0.06 -0.01 -0.02 0.00 0.03 0.03 0.00 0.03 0.01 17 8 -0.09 0.04 0.05 0.03 0.01 -0.01 0.03 0.01 -0.03 18 1 -0.03 0.03 0.07 0.03 0.02 -0.04 -0.01 0.01 -0.02 19 8 0.07 -0.09 -0.05 -0.03 -0.01 0.02 -0.02 -0.03 0.00 20 8 0.05 -0.01 0.07 0.03 0.03 -0.05 -0.01 -0.01 0.00 7 8 9 A A A Frequencies -- 263.5006 307.0219 318.9598 Red. masses -- 3.2281 3.4886 6.4854 Frc consts -- 0.1321 0.1937 0.3887 IR Inten -- 0.6759 0.7095 1.0139 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.08 -0.02 0.07 0.23 0.02 -0.14 -0.03 -0.03 2 1 0.06 -0.16 0.01 -0.18 0.28 -0.05 -0.25 -0.18 0.00 3 1 0.07 0.02 -0.04 0.11 0.51 0.20 -0.13 -0.02 0.07 4 1 0.14 -0.12 -0.06 0.35 0.10 0.05 -0.15 -0.01 -0.24 5 6 -0.01 -0.07 0.04 0.00 0.05 -0.09 -0.06 0.09 0.05 6 1 -0.15 -0.10 0.02 -0.09 -0.02 -0.08 -0.21 0.07 0.02 7 6 -0.04 -0.06 -0.05 0.04 0.00 -0.01 0.08 0.08 -0.02 8 1 -0.15 -0.11 -0.05 0.09 0.13 0.05 0.11 0.08 -0.03 9 6 -0.08 0.13 -0.10 0.03 -0.10 0.08 0.14 -0.07 -0.03 10 1 -0.14 0.17 -0.29 0.09 -0.13 0.21 0.23 -0.10 0.10 11 1 -0.08 0.31 0.00 0.02 -0.22 0.02 0.12 -0.20 -0.09 12 6 -0.01 -0.02 0.03 -0.02 -0.03 -0.01 0.18 0.00 -0.06 13 1 -0.29 0.02 -0.13 0.08 -0.04 0.02 0.33 -0.02 0.00 14 1 0.00 -0.36 0.26 -0.01 0.10 -0.15 0.14 0.17 -0.09 15 1 0.32 0.16 0.06 -0.20 -0.08 -0.01 0.09 -0.07 -0.09 16 8 -0.01 0.14 0.14 0.01 0.13 0.06 -0.02 0.22 0.20 17 8 0.15 0.06 -0.07 -0.08 0.00 0.00 0.07 -0.11 -0.19 18 1 0.00 0.10 -0.04 -0.06 0.02 -0.07 -0.06 -0.08 -0.10 19 8 -0.08 -0.16 -0.01 -0.09 -0.24 -0.01 0.05 0.10 -0.02 20 8 0.02 0.03 0.02 0.06 -0.04 -0.05 -0.25 -0.24 0.11 10 11 12 A A A Frequencies -- 338.6683 397.0735 430.5441 Red. masses -- 3.0657 3.9435 5.0927 Frc consts -- 0.2072 0.3663 0.5562 IR Inten -- 0.6296 3.2373 2.9383 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.06 0.01 -0.11 -0.04 0.02 0.01 -0.07 0.04 2 1 0.14 -0.01 0.03 -0.31 0.03 -0.05 -0.02 -0.13 0.06 3 1 0.20 0.38 -0.06 -0.11 -0.25 0.28 0.00 -0.16 0.09 4 1 0.48 -0.08 0.03 -0.29 0.04 -0.05 -0.08 -0.01 -0.06 5 6 -0.08 -0.07 0.03 0.13 -0.02 -0.10 0.10 0.02 0.04 6 1 -0.10 -0.10 0.04 0.10 -0.12 -0.08 0.21 0.05 0.05 7 6 -0.09 -0.06 -0.07 0.02 0.01 -0.18 -0.05 0.03 0.04 8 1 -0.04 -0.09 -0.10 0.08 -0.01 -0.21 -0.12 0.02 0.05 9 6 -0.10 -0.18 0.00 -0.10 -0.05 0.07 0.08 -0.12 -0.10 10 1 -0.09 -0.21 0.17 -0.06 -0.08 0.27 0.21 -0.16 0.05 11 1 -0.16 -0.30 -0.05 -0.26 -0.24 0.00 0.10 -0.26 -0.18 12 6 0.01 0.00 0.03 -0.15 0.02 0.04 0.23 -0.04 -0.10 13 1 0.26 -0.01 0.02 -0.13 0.01 0.07 0.41 -0.04 -0.12 14 1 -0.06 0.24 0.06 -0.13 0.07 -0.07 0.15 0.09 0.08 15 1 -0.07 -0.03 0.02 -0.28 -0.01 0.05 0.33 -0.03 -0.11 16 8 -0.08 -0.05 0.01 0.19 0.05 0.05 0.10 -0.02 -0.05 17 8 0.12 0.07 -0.05 0.10 0.03 0.12 0.02 0.07 0.12 18 1 0.02 0.07 0.05 -0.08 0.03 0.12 -0.18 0.05 0.06 19 8 0.04 0.11 -0.04 0.04 -0.02 -0.17 -0.30 -0.06 0.02 20 8 -0.06 0.06 0.08 -0.07 0.03 0.08 -0.16 0.18 -0.03 13 14 15 A A A Frequencies -- 501.4230 587.0523 661.1357 Red. masses -- 4.5262 3.7025 3.7352 Frc consts -- 0.6705 0.7518 0.9619 IR Inten -- 7.0925 1.1059 4.5262 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.13 0.10 -0.09 0.08 -0.09 0.00 -0.01 0.03 2 1 0.27 -0.21 0.16 -0.14 0.33 -0.19 0.12 -0.39 0.20 3 1 0.16 -0.01 -0.05 -0.07 0.18 -0.02 -0.02 -0.09 -0.13 4 1 0.27 -0.19 0.10 0.00 0.02 0.16 -0.07 0.06 -0.32 5 6 0.07 -0.09 0.08 -0.13 -0.10 -0.11 -0.04 0.15 0.16 6 1 0.12 -0.18 0.13 -0.29 -0.06 -0.16 -0.02 0.03 0.21 7 6 0.14 -0.06 -0.01 0.09 -0.04 0.03 0.02 0.20 -0.14 8 1 0.26 -0.19 -0.12 0.26 0.00 0.02 0.02 0.18 -0.15 9 6 0.13 0.08 0.12 0.17 0.09 0.12 0.05 0.06 0.03 10 1 0.08 0.10 0.01 0.08 0.14 -0.10 0.23 -0.01 0.35 11 1 0.17 0.14 0.14 0.30 0.27 0.18 -0.15 -0.26 -0.10 12 6 -0.03 0.00 0.00 0.04 0.00 -0.02 0.00 0.00 0.01 13 1 -0.19 0.00 0.00 -0.15 0.01 -0.01 -0.11 -0.01 0.11 14 1 0.07 -0.12 -0.23 0.14 -0.13 -0.25 0.05 -0.06 -0.11 15 1 -0.18 0.00 0.03 -0.12 0.01 0.01 -0.05 -0.09 -0.03 16 8 -0.06 0.10 -0.10 -0.08 -0.15 0.05 -0.12 -0.14 0.01 17 8 -0.19 0.15 0.00 0.17 0.03 0.07 0.02 -0.07 -0.05 18 1 -0.15 0.09 0.01 -0.04 -0.01 0.10 -0.09 0.01 0.09 19 8 0.00 -0.01 -0.17 -0.06 -0.01 -0.07 0.00 -0.14 -0.11 20 8 -0.15 -0.04 0.05 -0.09 0.06 0.02 0.07 0.09 0.08 16 17 18 A A A Frequencies -- 678.5118 775.2603 854.1452 Red. masses -- 9.5845 1.6964 1.6049 Frc consts -- 2.5998 0.6007 0.6899 IR Inten -- 2.4906 3.4799 0.6686 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 0.04 -0.08 0.04 0.06 -0.07 0.05 2 1 0.10 -0.27 0.13 -0.07 0.13 -0.06 -0.09 0.04 -0.02 3 1 -0.05 0.02 -0.21 0.06 -0.07 0.20 0.07 -0.19 0.27 4 1 -0.06 0.10 -0.30 0.07 -0.11 0.23 -0.05 -0.03 0.11 5 6 -0.05 0.16 0.16 0.01 -0.10 -0.10 0.04 -0.01 -0.07 6 1 0.06 0.18 0.18 -0.12 -0.10 -0.12 -0.09 0.00 -0.10 7 6 -0.04 0.09 0.02 -0.01 0.09 -0.04 -0.01 0.12 -0.05 8 1 -0.04 0.06 0.00 -0.13 0.15 0.03 -0.01 0.25 0.02 9 6 -0.06 -0.02 -0.05 0.02 0.09 -0.02 0.00 -0.05 0.02 10 1 0.00 -0.03 0.02 0.12 -0.01 0.50 0.18 0.00 -0.36 11 1 -0.09 -0.08 -0.07 -0.04 -0.39 -0.25 -0.20 0.27 0.22 12 6 -0.01 0.00 0.00 0.01 0.02 -0.01 0.01 -0.04 0.02 13 1 0.06 0.00 0.01 -0.19 -0.02 0.29 0.23 0.01 -0.35 14 1 -0.06 0.05 0.11 0.04 -0.14 0.01 -0.01 0.19 -0.08 15 1 0.07 -0.01 -0.02 0.15 -0.22 -0.16 -0.23 0.26 0.21 16 8 -0.06 -0.07 -0.05 -0.05 0.00 0.02 -0.07 -0.02 0.03 17 8 0.19 0.36 0.28 0.00 0.03 0.00 0.00 0.02 -0.01 18 1 0.16 -0.11 0.02 0.05 -0.01 -0.02 -0.05 -0.04 0.05 19 8 0.03 -0.07 -0.05 -0.01 0.03 0.07 -0.01 0.00 0.03 20 8 -0.02 -0.43 -0.26 0.01 -0.03 -0.04 0.01 -0.02 -0.02 19 20 21 A A A Frequencies -- 894.9822 909.1232 949.9464 Red. masses -- 1.1810 1.7947 1.6859 Frc consts -- 0.5573 0.8739 0.8964 IR Inten -- 60.4983 25.7006 6.7229 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 0.07 0.03 -0.04 -0.04 -0.07 0.03 2 1 0.07 -0.06 0.05 -0.22 0.13 -0.13 0.11 0.06 0.02 3 1 -0.02 0.08 -0.11 0.08 -0.28 0.35 -0.02 0.19 -0.10 4 1 0.07 -0.05 0.03 -0.22 0.16 -0.08 0.20 -0.21 0.27 5 6 -0.06 -0.02 0.00 0.12 0.04 0.00 -0.08 0.00 -0.02 6 1 -0.02 -0.09 0.03 0.01 0.21 -0.08 -0.09 0.05 -0.05 7 6 0.00 0.03 -0.05 0.01 -0.03 0.09 0.04 0.10 0.08 8 1 0.04 0.08 -0.03 0.15 -0.08 0.04 0.20 0.16 0.08 9 6 0.01 0.01 0.01 -0.02 -0.02 -0.03 0.01 -0.02 -0.05 10 1 0.04 0.01 -0.02 -0.06 -0.02 -0.02 0.24 -0.03 -0.12 11 1 -0.09 0.03 0.04 0.20 -0.04 -0.08 0.25 -0.01 -0.10 12 6 0.01 -0.01 0.00 -0.04 0.01 -0.02 -0.11 0.00 0.00 13 1 0.01 0.00 -0.06 0.05 -0.01 0.11 0.23 -0.02 0.03 14 1 0.03 0.01 -0.08 -0.13 0.04 0.25 -0.31 0.21 0.48 15 1 -0.07 0.04 0.04 0.20 -0.05 -0.09 0.24 0.04 -0.04 16 8 0.05 0.00 -0.01 -0.10 -0.05 0.05 0.04 0.01 -0.02 17 8 -0.01 -0.01 0.03 -0.02 0.02 -0.02 0.01 -0.02 0.01 18 1 0.68 0.22 -0.62 0.37 0.13 -0.38 -0.07 -0.02 0.04 19 8 -0.01 -0.01 0.02 0.02 -0.02 -0.07 0.02 -0.03 -0.07 20 8 -0.02 0.00 0.02 -0.03 0.02 0.03 0.00 0.01 0.02 22 23 24 A A A Frequencies -- 985.5261 1040.3442 1059.0971 Red. masses -- 3.4885 1.7849 1.7839 Frc consts -- 1.9963 1.1382 1.1790 IR Inten -- 29.7948 4.1141 3.6699 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 -0.08 0.05 -0.08 -0.02 0.07 0.04 2 1 0.02 -0.23 0.11 0.03 0.13 -0.09 0.10 -0.27 0.18 3 1 -0.03 -0.10 -0.11 -0.08 0.23 -0.25 -0.05 -0.04 -0.21 4 1 -0.11 0.17 -0.36 0.06 -0.02 -0.02 -0.03 0.10 -0.32 5 6 0.04 -0.03 0.00 0.13 -0.12 0.05 0.04 -0.09 -0.07 6 1 -0.01 -0.40 0.12 0.25 -0.18 0.11 0.12 -0.45 0.08 7 6 0.25 -0.06 -0.17 -0.05 0.03 0.05 0.00 0.04 0.02 8 1 0.19 0.08 -0.07 -0.33 -0.25 -0.06 0.22 0.25 0.09 9 6 0.09 -0.06 -0.12 0.04 0.07 -0.03 -0.10 0.04 0.13 10 1 0.08 -0.05 -0.19 0.50 0.00 0.12 -0.14 0.06 0.04 11 1 0.17 -0.05 -0.14 -0.17 -0.13 -0.08 0.04 0.09 0.13 12 6 -0.16 0.05 0.10 -0.03 -0.05 0.04 0.02 -0.04 -0.13 13 1 -0.06 0.04 0.15 0.19 -0.01 -0.20 0.24 -0.06 -0.05 14 1 -0.24 0.12 0.31 -0.08 0.17 0.04 -0.08 0.02 0.17 15 1 -0.02 0.06 0.09 -0.11 0.16 0.16 0.33 -0.08 -0.20 16 8 -0.05 -0.03 0.01 -0.04 0.00 0.03 -0.02 0.00 0.02 17 8 0.00 0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 18 1 0.00 -0.03 0.05 0.04 -0.01 -0.06 -0.01 -0.02 0.02 19 8 -0.07 0.04 0.17 0.02 0.00 -0.02 0.01 0.01 0.00 20 8 -0.04 0.02 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1088.7397 1117.8822 1151.3013 Red. masses -- 2.3377 2.6634 2.8674 Frc consts -- 1.6326 1.9610 2.2393 IR Inten -- 29.8189 39.8897 29.4654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 -0.07 -0.09 -0.04 0.02 0.08 0.03 0.01 2 1 -0.02 0.34 -0.21 0.23 0.02 0.06 -0.15 -0.09 0.01 3 1 0.00 0.24 0.02 -0.07 0.27 -0.25 0.07 -0.25 0.21 4 1 0.12 -0.17 0.35 0.25 -0.20 0.13 -0.19 0.16 -0.12 5 6 0.05 0.05 0.10 0.14 0.03 -0.04 -0.12 0.01 0.02 6 1 -0.04 0.26 0.01 0.20 0.03 -0.02 -0.37 0.00 -0.03 7 6 0.21 -0.01 -0.07 0.03 0.05 0.04 0.04 -0.07 0.02 8 1 0.19 -0.18 -0.16 0.10 0.22 0.12 -0.13 -0.15 0.01 9 6 -0.13 0.05 0.05 -0.04 -0.08 -0.06 -0.02 0.12 0.03 10 1 -0.19 0.04 0.14 -0.37 -0.04 -0.09 0.19 0.06 0.25 11 1 -0.40 -0.03 0.06 -0.07 0.06 0.02 -0.24 -0.12 -0.05 12 6 0.02 -0.06 -0.09 0.03 0.05 0.03 -0.01 -0.08 -0.03 13 1 0.20 -0.06 -0.14 -0.24 0.04 0.11 0.28 -0.06 -0.23 14 1 -0.06 0.07 0.07 0.14 -0.16 -0.18 -0.11 0.20 0.09 15 1 0.15 0.00 -0.09 -0.11 -0.10 -0.02 0.05 0.14 0.07 16 8 -0.03 -0.02 0.00 -0.11 0.04 -0.01 0.02 0.04 -0.07 17 8 0.00 0.00 0.00 0.05 -0.05 0.05 0.02 -0.03 0.04 18 1 0.03 0.03 0.04 -0.05 -0.29 -0.19 -0.10 -0.23 -0.08 19 8 -0.06 0.02 0.05 0.13 -0.08 0.05 0.16 -0.10 0.07 20 8 0.02 -0.01 0.01 -0.12 0.09 -0.06 -0.14 0.09 -0.08 28 29 30 A A A Frequencies -- 1159.7975 1199.6385 1207.2191 Red. masses -- 10.2235 2.3556 2.2704 Frc consts -- 8.1024 1.9973 1.9495 IR Inten -- 15.8138 2.3565 8.1652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.02 -0.01 0.03 0.10 -0.05 -0.03 0.10 2 1 0.02 0.07 -0.03 0.15 -0.29 0.25 0.26 -0.17 0.21 3 1 -0.06 0.16 -0.14 -0.04 -0.07 -0.14 -0.06 0.10 -0.16 4 1 0.05 -0.07 0.08 0.07 0.02 -0.16 0.20 -0.13 0.02 5 6 -0.04 0.00 0.02 -0.01 0.02 -0.13 0.06 0.13 -0.13 6 1 0.09 0.00 0.05 -0.08 0.16 -0.20 0.17 0.51 -0.24 7 6 0.04 0.06 0.03 0.12 -0.05 0.15 -0.07 -0.12 -0.11 8 1 0.07 0.19 0.11 0.17 -0.01 0.16 -0.23 -0.22 -0.14 9 6 -0.04 -0.03 -0.03 -0.07 0.07 -0.14 0.08 0.05 0.09 10 1 -0.17 -0.02 -0.03 -0.06 0.01 0.22 0.09 0.05 0.07 11 1 -0.13 0.03 0.02 -0.33 -0.22 -0.23 0.20 -0.02 0.03 12 6 0.02 0.02 0.00 0.04 -0.06 0.06 -0.05 -0.03 -0.03 13 1 -0.09 0.02 0.03 -0.01 0.00 -0.24 0.20 -0.04 -0.03 14 1 0.06 -0.06 -0.08 0.08 0.10 -0.20 -0.13 0.08 0.16 15 1 -0.04 -0.05 -0.02 -0.28 0.13 0.21 0.15 0.07 -0.01 16 8 0.29 -0.32 0.31 -0.01 -0.03 0.03 -0.04 -0.03 0.05 17 8 -0.22 0.31 -0.29 0.00 0.00 -0.01 0.01 0.01 -0.01 18 1 -0.12 0.31 0.25 0.01 0.09 0.04 0.05 0.03 -0.01 19 8 0.16 -0.12 0.07 -0.05 0.03 -0.06 0.01 0.01 0.04 20 8 -0.15 0.07 -0.12 0.03 -0.02 0.04 -0.01 0.00 -0.01 31 32 33 A A A Frequencies -- 1285.6819 1326.0121 1348.0420 Red. masses -- 1.2354 1.2061 1.2671 Frc consts -- 1.2031 1.2494 1.3567 IR Inten -- 0.0814 5.2463 2.6070 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.03 0.03 0.00 -0.02 0.00 0.00 0.01 2 1 -0.03 0.11 -0.08 -0.09 -0.03 -0.04 -0.01 0.00 0.01 3 1 0.02 0.05 0.05 0.03 -0.09 0.09 0.00 -0.01 -0.03 4 1 -0.02 -0.02 0.06 -0.04 0.01 0.10 -0.01 0.01 -0.04 5 6 0.00 0.02 0.03 -0.11 -0.01 -0.03 0.00 -0.02 0.00 6 1 0.17 -0.12 0.12 0.88 0.14 0.14 0.02 0.13 -0.05 7 6 -0.04 -0.01 -0.05 0.02 -0.03 0.00 -0.04 0.01 -0.02 8 1 0.16 0.27 0.06 0.13 0.14 0.07 0.56 -0.25 -0.30 9 6 0.00 0.06 -0.02 0.01 0.01 -0.01 -0.12 0.02 0.01 10 1 -0.45 0.07 0.22 0.14 0.00 -0.02 0.49 -0.02 -0.13 11 1 0.54 -0.11 -0.22 -0.23 -0.01 0.03 0.36 -0.07 -0.14 12 6 0.00 -0.09 0.05 -0.01 0.01 -0.01 0.03 0.02 0.04 13 1 0.13 -0.04 -0.25 0.00 0.00 0.04 -0.06 0.04 -0.10 14 1 -0.01 0.15 -0.08 -0.01 -0.02 0.01 0.11 -0.05 -0.17 15 1 -0.11 0.15 0.19 0.03 0.00 -0.02 -0.03 -0.10 -0.02 16 8 0.00 0.00 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 -0.02 0.03 0.03 -0.02 -0.04 0.02 19 8 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 0.05 20 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 34 35 36 A A A Frequencies -- 1380.2660 1390.5529 1408.1812 Red. masses -- 1.3573 1.4718 1.4266 Frc consts -- 1.5235 1.6767 1.6668 IR Inten -- 6.3382 0.0203 2.2126 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.02 0.03 0.06 0.01 -0.03 0.02 2 1 0.00 0.15 -0.06 -0.22 0.09 -0.03 -0.04 0.14 -0.05 3 1 0.01 0.17 -0.06 -0.03 0.01 -0.34 0.00 0.15 -0.12 4 1 -0.07 0.01 -0.06 -0.10 0.12 -0.27 -0.10 0.04 -0.12 5 6 0.04 0.04 0.04 -0.01 -0.17 0.06 0.03 0.00 0.02 6 1 -0.16 0.00 0.02 0.02 0.73 -0.26 -0.14 0.02 -0.03 7 6 0.00 -0.14 -0.04 0.03 0.05 -0.04 -0.12 -0.03 0.00 8 1 -0.05 0.65 0.43 -0.12 0.18 0.06 0.71 0.08 -0.11 9 6 -0.05 0.03 0.01 0.00 -0.01 0.00 0.12 0.01 -0.05 10 1 0.47 -0.01 -0.10 -0.17 0.00 0.02 -0.12 0.01 0.16 11 1 -0.03 -0.07 -0.04 0.11 0.03 0.01 -0.50 0.06 0.10 12 6 0.01 0.02 0.01 -0.01 0.00 0.01 -0.04 0.00 0.00 13 1 -0.01 0.03 -0.04 0.05 0.00 -0.05 0.09 -0.01 0.04 14 1 0.05 -0.05 -0.06 0.01 -0.02 -0.03 -0.04 0.02 -0.02 15 1 0.03 -0.09 -0.06 0.03 -0.03 -0.01 0.13 0.04 -0.01 16 8 0.00 -0.01 -0.01 0.01 0.02 -0.01 0.01 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 0.00 -0.01 0.01 0.01 -0.03 -0.04 0.03 19 8 0.00 0.01 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1427.9433 1434.5160 1491.4809 Red. masses -- 1.2682 1.3500 1.0566 Frc consts -- 1.5236 1.6368 1.3848 IR Inten -- 7.3445 14.0860 11.8418 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.03 0.05 -0.09 0.08 -0.01 -0.02 -0.03 2 1 -0.11 0.09 -0.05 -0.21 0.40 -0.16 0.45 -0.10 0.11 3 1 0.02 0.11 -0.12 0.05 0.34 -0.34 0.08 0.45 0.42 4 1 -0.12 0.04 -0.05 -0.30 0.12 -0.33 -0.38 0.17 -0.09 5 6 -0.02 0.04 -0.03 -0.03 0.06 -0.05 -0.01 -0.04 -0.01 6 1 0.06 -0.16 0.05 0.12 -0.20 0.07 0.03 0.11 -0.05 7 6 0.03 0.02 0.02 0.02 0.01 0.02 0.01 0.01 0.00 8 1 -0.17 -0.14 -0.02 -0.11 -0.19 -0.07 -0.04 -0.01 -0.01 9 6 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.01 -0.02 -0.03 10 1 -0.07 -0.01 -0.01 0.02 -0.01 0.02 0.05 -0.06 0.27 11 1 0.01 0.00 0.00 0.06 0.03 0.01 0.07 0.26 0.11 12 6 -0.09 0.03 0.09 0.04 -0.01 -0.04 0.00 0.00 0.01 13 1 0.39 0.07 -0.34 -0.17 -0.02 0.11 -0.05 0.02 -0.10 14 1 0.15 -0.20 -0.45 -0.06 0.05 0.24 -0.02 0.05 0.03 15 1 0.43 -0.26 -0.18 -0.25 0.05 0.06 0.00 -0.09 -0.04 16 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1504.2817 1509.5081 1513.7413 Red. masses -- 1.0488 1.0372 1.0435 Frc consts -- 1.3984 1.3924 1.4088 IR Inten -- 7.2918 2.9345 6.3531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.02 -0.01 0.01 0.01 -0.03 0.00 0.01 2 1 0.31 0.34 -0.05 -0.01 0.17 -0.05 0.20 0.32 -0.07 3 1 0.00 -0.08 0.21 -0.03 -0.23 -0.04 -0.03 -0.28 0.14 4 1 0.14 -0.04 -0.39 0.22 -0.09 -0.13 0.30 -0.11 -0.33 5 6 -0.02 -0.01 0.00 -0.01 0.01 0.00 -0.02 0.00 0.01 6 1 0.04 0.01 0.01 0.03 -0.02 0.02 0.03 -0.01 0.03 7 6 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 -0.04 -0.02 0.00 -0.03 0.00 0.01 0.02 0.01 0.00 9 6 -0.02 -0.01 0.01 0.01 -0.02 -0.01 0.00 0.00 -0.02 10 1 0.02 0.01 -0.12 0.04 -0.04 0.17 0.02 -0.03 0.21 11 1 0.00 -0.09 -0.04 -0.01 0.20 0.12 0.03 0.17 0.06 12 6 -0.02 -0.03 -0.01 0.02 -0.02 0.03 0.00 0.03 0.00 13 1 -0.02 -0.07 0.35 -0.47 0.07 -0.34 0.31 0.03 -0.13 14 1 0.06 0.13 -0.34 -0.10 0.50 -0.01 0.02 -0.39 0.23 15 1 0.32 0.38 0.14 0.21 -0.27 -0.16 -0.33 -0.18 -0.04 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1522.8123 1736.9804 3052.6209 Red. masses -- 1.0930 1.0354 1.0408 Frc consts -- 1.4933 1.8406 5.7146 IR Inten -- 5.9009 74.7378 6.6968 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 0.00 0.00 0.00 2 1 -0.23 -0.10 -0.01 0.00 0.00 0.00 -0.01 0.02 0.04 3 1 -0.02 -0.09 -0.19 0.00 0.00 0.00 0.02 0.00 0.00 4 1 0.05 -0.03 0.17 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.02 6 1 -0.02 -0.03 0.01 0.01 0.00 0.00 0.06 -0.09 -0.26 7 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.03 0.02 -0.01 0.01 0.01 0.01 -0.02 0.03 9 6 -0.04 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.19 -0.13 0.51 0.00 0.00 0.00 0.00 -0.04 -0.01 11 1 0.16 0.51 0.20 0.00 0.00 0.00 -0.01 0.03 -0.05 12 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.04 13 1 0.09 -0.06 0.27 0.00 0.00 0.00 0.03 0.58 0.08 14 1 0.05 -0.05 -0.17 0.00 0.00 0.00 -0.41 -0.10 -0.14 15 1 0.10 0.27 0.11 0.00 0.00 0.00 0.10 -0.29 0.52 16 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.67 -0.50 0.55 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3056.8985 3069.1506 3072.5865 Red. masses -- 1.0805 1.0377 1.0580 Frc consts -- 5.9489 5.7590 5.8852 IR Inten -- 34.8541 7.0890 12.2991 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.01 0.03 -0.04 0.00 0.01 -0.01 2 1 0.01 -0.02 -0.05 -0.12 0.22 0.56 -0.04 0.07 0.18 3 1 0.05 0.00 -0.01 0.50 -0.05 -0.06 0.15 -0.01 -0.02 4 1 -0.02 -0.04 -0.01 -0.23 -0.48 -0.06 -0.07 -0.15 -0.02 5 6 0.01 -0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.19 0.31 0.86 0.00 0.01 0.01 0.01 -0.01 -0.03 7 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.06 -0.12 0.01 -0.01 0.02 -0.01 0.03 -0.05 9 6 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 -0.03 -0.06 10 1 0.00 -0.01 0.00 -0.02 -0.19 -0.02 0.06 0.66 0.09 11 1 0.00 -0.01 0.01 -0.04 0.10 -0.19 0.12 -0.32 0.57 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 13 1 0.01 0.16 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 14 1 -0.14 -0.03 -0.05 0.05 0.01 0.02 -0.10 -0.03 -0.04 15 1 0.03 -0.09 0.17 -0.01 0.02 -0.03 0.00 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3097.5407 3110.0315 3128.7507 Red. masses -- 1.0912 1.0981 1.1031 Frc consts -- 6.1686 6.2579 6.3621 IR Inten -- 4.7209 1.7629 40.7559 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 -0.01 0.00 0.00 2 1 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.02 3 1 0.00 0.00 0.00 0.01 0.00 0.00 0.05 0.00 -0.01 4 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.06 0.01 5 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.02 0.04 0.11 -0.01 0.03 0.07 0.00 0.00 -0.01 7 6 -0.01 0.03 -0.06 -0.01 0.02 -0.04 0.00 -0.01 0.02 8 1 0.15 -0.39 0.68 0.10 -0.26 0.46 -0.04 0.10 -0.18 9 6 0.00 -0.05 0.02 0.00 0.04 -0.02 0.00 -0.06 0.03 10 1 0.04 0.40 0.06 -0.04 -0.33 -0.05 0.05 0.46 0.08 11 1 -0.05 0.15 -0.29 0.08 -0.18 0.35 -0.08 0.21 -0.41 12 6 0.00 0.02 -0.01 0.01 -0.05 0.03 0.00 -0.06 0.03 13 1 -0.01 -0.18 -0.03 0.03 0.46 0.08 0.03 0.51 0.09 14 1 -0.02 0.00 -0.01 -0.03 -0.02 0.00 0.03 -0.01 0.01 15 1 0.03 -0.08 0.15 -0.08 0.20 -0.40 -0.08 0.21 -0.42 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3136.2475 3149.3949 3154.5379 Red. masses -- 1.1012 1.1033 1.1017 Frc consts -- 6.3819 6.4476 6.4593 IR Inten -- 22.7507 9.5991 10.7158 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.07 -0.06 -0.09 -0.02 0.03 2 1 0.01 -0.01 -0.03 -0.14 0.23 0.64 0.04 -0.11 -0.28 3 1 0.04 0.00 0.00 -0.10 0.00 0.00 0.83 -0.08 -0.09 4 1 0.00 0.00 0.00 0.30 0.63 0.06 0.17 0.39 0.05 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.01 0.01 -0.02 0.03 0.08 0.01 -0.01 -0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.06 0.01 0.00 -0.01 0.00 0.00 -0.03 0.00 11 1 0.02 -0.04 0.08 0.01 -0.01 0.02 0.01 -0.02 0.03 12 6 -0.07 -0.03 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.31 0.04 0.00 0.01 0.00 0.00 -0.07 -0.01 14 1 0.81 0.19 0.26 0.02 0.00 0.01 -0.03 -0.01 -0.01 15 1 0.04 -0.17 0.30 0.00 -0.01 0.01 0.00 -0.01 0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 815.029061384.692881806.26233 X 0.99994 -0.00084 -0.01120 Y 0.00033 0.99896 -0.04560 Z 0.01123 0.04560 0.99890 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10627 0.06255 0.04795 Rotational constants (GHZ): 2.21433 1.30335 0.99916 1 imaginary frequencies ignored. Zero-point vibrational energy 424966.2 (Joules/Mol) 101.56936 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 121.59 196.86 276.85 294.22 353.80 (Kelvin) 379.12 441.74 458.91 487.27 571.30 619.46 721.43 844.64 951.23 976.23 1115.43 1228.92 1287.68 1308.02 1366.76 1417.95 1496.82 1523.80 1566.45 1608.38 1656.46 1668.69 1726.01 1736.92 1849.81 1907.83 1939.53 1985.89 2000.69 2026.06 2054.49 2063.95 2145.91 2164.32 2171.84 2177.93 2190.98 2499.12 4392.04 4398.19 4415.82 4420.76 4456.66 4474.64 4501.57 4512.36 4531.27 4538.67 Zero-point correction= 0.161861 (Hartree/Particle) Thermal correction to Energy= 0.171245 Thermal correction to Enthalpy= 0.172189 Thermal correction to Gibbs Free Energy= 0.127268 Sum of electronic and zero-point Energies= -497.669117 Sum of electronic and thermal Energies= -497.659733 Sum of electronic and thermal Enthalpies= -497.658789 Sum of electronic and thermal Free Energies= -497.703710 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.458 35.385 94.544 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.101 Vibrational 105.680 29.423 23.452 Vibration 1 0.601 1.960 3.783 Vibration 2 0.614 1.917 2.848 Vibration 3 0.634 1.850 2.204 Vibration 4 0.640 1.834 2.092 Vibration 5 0.660 1.770 1.760 Vibration 6 0.670 1.740 1.638 Vibration 7 0.697 1.660 1.378 Vibration 8 0.705 1.637 1.315 Vibration 9 0.719 1.598 1.218 Vibration 10 0.764 1.476 0.973 Vibration 11 0.792 1.404 0.857 Vibration 12 0.857 1.247 0.655 Vibration 13 0.944 1.059 0.472 Q Log10(Q) Ln(Q) Total Bot 0.289062D-58 -58.539009 -134.791050 Total V=0 0.816130D+16 15.911759 36.638180 Vib (Bot) 0.458340D-72 -72.338812 -166.566271 Vib (Bot) 1 0.243509D+01 0.386515 0.889983 Vib (Bot) 2 0.148739D+01 0.172424 0.397022 Vib (Bot) 3 0.103922D+01 0.016706 0.038468 Vib (Bot) 4 0.973377D+00 -0.011719 -0.026983 Vib (Bot) 5 0.795231D+00 -0.099507 -0.229123 Vib (Bot) 6 0.735845D+00 -0.133214 -0.306736 Vib (Bot) 7 0.616955D+00 -0.209747 -0.482960 Vib (Bot) 8 0.589727D+00 -0.229349 -0.528096 Vib (Bot) 9 0.548741D+00 -0.260633 -0.600129 Vib (Bot) 10 0.449834D+00 -0.346947 -0.798876 Vib (Bot) 11 0.404523D+00 -0.393057 -0.905048 Vib (Bot) 12 0.327359D+00 -0.484975 -1.116697 Vib (Bot) 13 0.257736D+00 -0.588825 -1.355819 Vib (V=0) 0.129407D+03 2.111956 4.862959 Vib (V=0) 1 0.298589D+01 0.475074 1.093898 Vib (V=0) 2 0.206918D+01 0.315798 0.727152 Vib (V=0) 3 0.165324D+01 0.218337 0.502740 Vib (V=0) 4 0.159429D+01 0.202566 0.466426 Vib (V=0) 5 0.143936D+01 0.158169 0.364197 Vib (V=0) 6 0.138964D+01 0.142904 0.329048 Vib (V=0) 7 0.129412D+01 0.111976 0.257834 Vib (V=0) 8 0.127316D+01 0.104883 0.241503 Vib (V=0) 9 0.124237D+01 0.094252 0.217023 Vib (V=0) 10 0.117257D+01 0.069139 0.159198 Vib (V=0) 11 0.114315D+01 0.058102 0.133785 Vib (V=0) 12 0.109763D+01 0.040457 0.093155 Vib (V=0) 13 0.106252D+01 0.026337 0.060643 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.511093D+06 5.708500 13.144307 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000061 0.000000648 0.000000589 2 1 0.000000727 0.000000224 0.000000251 3 1 0.000004010 0.000002787 -0.000001309 4 1 0.000001222 -0.000000208 0.000000667 5 6 0.000003284 -0.000000225 0.000002408 6 1 0.000002127 -0.000001034 0.000000652 7 6 0.000000414 0.000000397 -0.000002313 8 1 -0.000001114 -0.000002695 -0.000001418 9 6 -0.000000515 0.000000805 -0.000000731 10 1 -0.000001685 0.000000372 0.000002345 11 1 0.000000811 -0.000001957 -0.000001426 12 6 -0.000001449 0.000003607 -0.000000789 13 1 -0.000003326 -0.000002448 0.000001481 14 1 -0.000000433 0.000001515 -0.000000274 15 1 -0.000000457 0.000000694 -0.000000130 16 8 -0.000002531 -0.000001978 -0.000001485 17 8 -0.000000556 -0.000002313 -0.000001235 18 1 0.000001248 -0.000002301 0.000001557 19 8 -0.000001765 0.000002314 0.000000887 20 8 -0.000000075 0.000001796 0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004010 RMS 0.000001654 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009742 RMS 0.000002421 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 --- -0.15108 0.00185 0.00212 0.00273 0.00378 Eigenvalues --- 0.00905 0.02449 0.03518 0.03678 0.03739 Eigenvalues --- 0.03921 0.04331 0.04495 0.04529 0.04557 Eigenvalues --- 0.04633 0.05408 0.05823 0.06940 0.07275 Eigenvalues --- 0.07530 0.09236 0.10899 0.11462 0.12223 Eigenvalues --- 0.12541 0.13778 0.14467 0.14949 0.16093 Eigenvalues --- 0.16225 0.18275 0.20563 0.22575 0.23475 Eigenvalues --- 0.26349 0.26580 0.27214 0.27571 0.30205 Eigenvalues --- 0.30614 0.31432 0.33329 0.33647 0.33866 Eigenvalues --- 0.34075 0.34219 0.34391 0.34485 0.34580 Eigenvalues --- 0.34861 0.35023 0.35702 0.45442 Eigenvectors required to have negative eigenvalues: R18 R19 R20 R17 R7 1 -0.65354 0.65321 -0.24060 0.23108 -0.07541 R10 D46 D43 A32 A31 1 0.06767 0.06590 0.05726 -0.04892 -0.04180 Angle between quadratic step and forces= 68.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009834 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 2.05835 0.00000 0.00000 0.00000 0.00000 2.05835 R2 2.05636 0.00000 0.00000 -0.00001 -0.00001 2.05635 R3 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R4 2.85960 0.00000 0.00000 0.00001 0.00001 2.85960 R5 2.06587 0.00000 0.00000 0.00000 0.00000 2.06586 R6 2.90058 0.00000 0.00000 0.00000 0.00000 2.90058 R7 2.73642 0.00000 0.00000 0.00000 0.00000 2.73641 R8 2.05889 0.00000 0.00000 0.00000 0.00000 2.05889 R9 2.86442 0.00000 0.00000 0.00001 0.00001 2.86443 R10 2.73985 0.00000 0.00000 0.00000 0.00000 2.73984 R11 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R12 2.06102 0.00000 0.00000 0.00000 0.00000 2.06102 R13 2.88272 0.00000 0.00000 0.00001 0.00001 2.88272 R14 2.06069 0.00000 0.00000 -0.00001 -0.00001 2.06068 R15 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R16 2.06118 0.00000 0.00000 0.00000 0.00000 2.06118 R17 2.55998 0.00000 0.00000 0.00000 0.00000 2.55998 R18 2.26498 0.00000 0.00000 0.00000 0.00000 2.26498 R19 2.21585 0.00000 0.00000 0.00000 0.00000 2.21584 R20 2.56545 0.00000 0.00000 0.00000 0.00000 2.56545 A1 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A2 1.89508 0.00000 0.00000 0.00000 0.00000 1.89508 A3 1.93316 0.00000 0.00000 -0.00001 -0.00001 1.93315 A4 1.88861 0.00000 0.00000 -0.00001 -0.00001 1.88860 A5 1.93202 0.00000 0.00000 0.00003 0.00003 1.93206 A6 1.91239 0.00000 0.00000 -0.00001 -0.00001 1.91238 A7 1.93515 0.00000 0.00000 0.00002 0.00002 1.93517 A8 2.01528 0.00000 0.00000 0.00001 0.00001 2.01529 A9 1.80906 0.00000 0.00000 -0.00003 -0.00003 1.80903 A10 1.92216 0.00000 0.00000 0.00001 0.00001 1.92217 A11 1.88761 0.00000 0.00000 0.00000 0.00000 1.88761 A12 1.88691 0.00000 0.00000 -0.00001 -0.00001 1.88689 A13 1.91635 0.00000 0.00000 0.00001 0.00001 1.91636 A14 2.02718 0.00001 0.00000 0.00005 0.00005 2.02723 A15 1.84928 0.00000 0.00000 -0.00002 -0.00002 1.84926 A16 1.90999 0.00000 0.00000 -0.00001 -0.00001 1.90998 A17 1.85553 0.00000 0.00000 -0.00001 -0.00001 1.85553 A18 1.89707 0.00000 0.00000 -0.00002 -0.00002 1.89706 A19 1.87269 0.00000 0.00000 -0.00003 -0.00003 1.87266 A20 1.91899 0.00000 0.00000 0.00000 0.00000 1.91898 A21 1.95918 0.00001 0.00000 0.00005 0.00005 1.95923 A22 1.86381 0.00000 0.00000 0.00000 0.00000 1.86380 A23 1.91555 0.00000 0.00000 -0.00005 -0.00005 1.91550 A24 1.93032 0.00000 0.00000 0.00003 0.00003 1.93034 A25 1.95589 0.00001 0.00000 0.00005 0.00005 1.95594 A26 1.92876 0.00000 0.00000 -0.00002 -0.00002 1.92874 A27 1.93704 0.00000 0.00000 -0.00001 -0.00001 1.93703 A28 1.87776 0.00000 0.00000 -0.00001 -0.00001 1.87774 A29 1.87956 0.00000 0.00000 -0.00001 -0.00001 1.87956 A30 1.88197 0.00000 0.00000 -0.00001 -0.00001 1.88196 A31 1.95501 0.00000 0.00000 0.00000 0.00000 1.95502 A32 1.80307 0.00000 0.00000 -0.00001 -0.00001 1.80306 A33 2.80428 0.00000 0.00000 -0.00004 -0.00004 2.80424 A34 1.91761 0.00000 0.00000 0.00001 0.00001 1.91761 A35 1.77147 0.00000 0.00000 0.00001 0.00001 1.77149 D1 -3.11445 0.00000 0.00000 -0.00001 -0.00001 -3.11446 D2 -0.91303 0.00000 0.00000 0.00003 0.00003 -0.91300 D3 1.14707 0.00000 0.00000 0.00000 0.00000 1.14707 D4 -1.00313 0.00000 0.00000 0.00001 0.00001 -1.00313 D5 1.19828 0.00000 0.00000 0.00005 0.00005 1.19833 D6 -3.02480 0.00000 0.00000 0.00001 0.00001 -3.02479 D7 1.07844 0.00000 0.00000 0.00001 0.00001 1.07845 D8 -3.00332 0.00000 0.00000 0.00005 0.00005 -3.00327 D9 -0.94322 0.00000 0.00000 0.00002 0.00002 -0.94321 D10 -2.85763 0.00000 0.00000 -0.00002 -0.00002 -2.85765 D11 -0.67948 0.00000 0.00000 0.00001 0.00001 -0.67948 D12 1.42852 0.00000 0.00000 0.00000 0.00000 1.42852 D13 -0.64961 0.00000 0.00000 0.00003 0.00003 -0.64958 D14 1.52854 0.00000 0.00000 0.00005 0.00005 1.52859 D15 -2.64664 0.00000 0.00000 0.00004 0.00004 -2.64659 D16 1.40936 0.00000 0.00000 0.00002 0.00002 1.40938 D17 -2.69568 0.00000 0.00000 0.00005 0.00005 -2.69563 D18 -0.58767 0.00000 0.00000 0.00004 0.00004 -0.58764 D19 -3.09886 0.00000 0.00000 -0.00004 -0.00004 -3.09890 D20 1.12929 0.00000 0.00000 -0.00005 -0.00005 1.12924 D21 -0.95167 0.00000 0.00000 -0.00006 -0.00006 -0.95173 D22 3.02711 0.00000 0.00000 0.00013 0.00013 3.02723 D23 1.00642 0.00000 0.00000 0.00015 0.00015 1.00657 D24 -1.15024 0.00000 0.00000 0.00008 0.00008 -1.15017 D25 -1.07468 0.00000 0.00000 0.00017 0.00017 -1.07452 D26 -3.09537 0.00000 0.00000 0.00019 0.00019 -3.09518 D27 1.03115 0.00000 0.00000 0.00012 0.00012 1.03127 D28 0.94488 0.00000 0.00000 0.00014 0.00014 0.94502 D29 -1.07580 0.00000 0.00000 0.00016 0.00016 -1.07564 D30 3.05072 0.00000 0.00000 0.00009 0.00009 3.05081 D31 1.69440 0.00000 0.00000 0.00001 0.00001 1.69441 D32 -0.34401 0.00000 0.00000 0.00001 0.00001 -0.34399 D33 -2.39848 0.00000 0.00000 0.00004 0.00004 -2.39844 D34 1.09260 0.00000 0.00000 0.00010 0.00010 1.09271 D35 -3.09650 0.00000 0.00000 0.00011 0.00011 -3.09639 D36 -1.00949 0.00000 0.00000 0.00008 0.00008 -1.00940 D37 -3.10968 0.00000 0.00000 0.00007 0.00007 -3.10962 D38 -1.01560 0.00000 0.00000 0.00007 0.00007 -1.01552 D39 1.07141 0.00000 0.00000 0.00005 0.00005 1.07146 D40 -1.05771 0.00000 0.00000 0.00005 0.00005 -1.05766 D41 1.03637 0.00000 0.00000 0.00006 0.00006 1.03643 D42 3.12338 0.00000 0.00000 0.00003 0.00003 3.12342 D43 1.32964 0.00000 0.00000 0.00004 0.00004 1.32968 D44 -0.30421 0.00000 0.00000 0.00003 0.00003 -0.30418 D45 -0.02652 0.00000 0.00000 -0.00002 -0.00002 -0.02654 D46 -0.98289 0.00000 0.00000 -0.00003 -0.00003 -0.98292 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000415 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-2.280618D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0882 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0884 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5132 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0932 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5349 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4481 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0895 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5158 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4499 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0903 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0906 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5255 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0886 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0907 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3547 -DE/DX = 0.0 ! ! R18 R(17,18) 1.1986 -DE/DX = 0.0 ! ! R19 R(18,20) 1.1726 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3576 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9553 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5804 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.7619 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.2095 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.6969 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.5719 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.8758 -DE/DX = 0.0 ! ! A8 A(1,5,7) 115.4671 -DE/DX = 0.0 ! ! A9 A(1,5,16) 103.6513 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.1318 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.152 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.1117 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.7987 -DE/DX = 0.0 ! ! A14 A(5,7,9) 116.1489 -DE/DX = 0.0 ! ! A15 A(5,7,19) 105.956 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.4345 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.3143 -DE/DX = 0.0 ! ! A18 A(9,7,19) 108.6943 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.297 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.9499 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.2527 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.7883 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.7529 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.599 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.0642 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.5099 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.984 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.5875 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.691 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8287 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.0141 -DE/DX = 0.0 ! ! A32 A(16,17,18) 103.3084 -DE/DX = 0.0 ! ! A33 A(17,18,20) 160.6735 -DE/DX = 0.0 ! ! A34 A(7,19,20) 109.8709 -DE/DX = 0.0 ! ! A35 A(18,20,19) 101.498 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -178.4449 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -52.3129 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 65.7222 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -57.4754 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 68.6567 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -173.3082 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 61.7902 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -172.0778 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -54.0427 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -163.7303 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) -38.9316 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 81.8483 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -37.2198 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 87.5789 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) -151.6412 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 80.7502 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -154.4511 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -33.6712 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -177.5515 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 64.7036 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -54.5269 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 173.4404 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 57.6637 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -65.9042 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -61.5748 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) -177.3515 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 59.0806 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 54.1377 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) -61.639 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) 174.7932 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 97.0819 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -19.7101 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -137.4226 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 62.6016 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -177.4161 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -57.8393 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -178.1718 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -58.1895 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) 61.3873 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -60.6024 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 59.3799 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 178.9567 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 76.1826 -DE/DX = 0.0 ! ! D44 D(16,17,18,20) -17.4301 -DE/DX = 0.0 ! ! D45 D(17,18,20,19) -1.5194 -DE/DX = 0.0 ! ! 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LONDON, 1891 Job cpu time: 2 days 18 hours 28 minutes 46.6 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 26 03:13:20 2017.