Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8136849/Gau-21289.inp" -scrdir="/scratch/8136849/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 21300. 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 21-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-15-2ts40.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 -0.3405 -1.89364 0.90923 1 0.25958 -1.51392 1.7399 1 -1.39731 -1.83449 1.18505 1 -0.07578 -2.9438 0.74724 6 -0.10351 -1.11376 -0.37813 1 -0.72427 -1.51942 -1.18304 6 -0.36472 0.42645 -0.27843 1 -0.41583 0.82514 -1.29978 6 0.70389 1.15286 0.51009 1 1.73086 0.21281 0.33475 1 0.56092 1.08688 1.59203 6 1.18949 2.48708 0.00208 1 0.38238 3.23562 0.06186 1 2.02857 2.86153 0.59779 1 1.50746 2.42973 -1.04562 8 1.22206 -1.25613 -0.91197 8 2.16087 -0.83157 0.0696 1 -3.19919 0.90826 -0.60152 8 -1.59989 0.71365 0.39637 8 -2.6787 0.11126 -0.3937 Add virtual bond connecting atoms O17 and H10 Dist= 2.19D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0928 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0938 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0951 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5237 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0944 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5654 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4361 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0976 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5137 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4365 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0933 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.508 calculate D2E/DX2 analytically ! ! R13 R(10,17) 1.1601 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.1024 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0951 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0964 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4231 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9743 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4666 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6661 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.2353 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 112.2691 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.8282 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.6117 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.1638 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.0869 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 115.0772 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 114.0092 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.4755 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 102.3218 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 105.9768 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.8122 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.8017 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 111.723 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.0773 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 108.9331 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 105.4484 calculate D2E/DX2 analytically ! ! A19 A(7,9,11) 113.2169 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 118.4522 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 115.396 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 110.2874 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.4703 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 111.6558 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 107.4165 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.438 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 108.3913 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 108.8418 calculate D2E/DX2 analytically ! ! A29 A(10,17,16) 100.4688 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 107.2965 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 99.8966 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -179.7067 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -56.7734 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 65.986 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -58.8392 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 64.0942 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -173.1464 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 60.274 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -176.7926 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -54.0332 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -165.5972 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 72.6529 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -45.9366 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -41.8077 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -163.5575 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 77.853 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 67.4429 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -54.307 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -172.8965 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -57.9429 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -176.7678 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 69.6576 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,11) -81.3578 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) 138.8943 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,11) 158.181 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) 18.4331 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,11) 40.8318 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) -98.9161 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) -61.3148 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) 57.6832 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) 175.8033 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 66.5674 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) -174.2039 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -52.8082 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) -72.3346 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,14) 46.8941 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,15) 168.2897 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,10) -51.8402 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) -120.0917 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 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 -0.340497 -1.893642 0.909225 2 1 0 0.259577 -1.513915 1.739904 3 1 0 -1.397307 -1.834487 1.185050 4 1 0 -0.075775 -2.943795 0.747238 5 6 0 -0.103512 -1.113755 -0.378131 6 1 0 -0.724265 -1.519417 -1.183038 7 6 0 -0.364723 0.426453 -0.278426 8 1 0 -0.415832 0.825144 -1.299782 9 6 0 0.703887 1.152857 0.510091 10 1 0 1.730856 0.212812 0.334754 11 1 0 0.560922 1.086876 1.592026 12 6 0 1.189490 2.487084 0.002075 13 1 0 0.382380 3.235624 0.061862 14 1 0 2.028574 2.861525 0.597788 15 1 0 1.507462 2.429733 -1.045620 16 8 0 1.222060 -1.256133 -0.911969 17 8 0 2.160868 -0.831567 0.069595 18 1 0 -3.199190 0.908260 -0.601521 19 8 0 -1.599887 0.713650 0.396369 20 8 0 -2.678701 0.111258 -0.393703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092844 0.000000 3 H 1.093813 1.776484 0.000000 4 H 1.095052 1.772683 1.780082 0.000000 5 C 1.523703 2.185871 2.153345 2.148551 0.000000 6 H 2.159835 3.084083 2.481954 2.485027 1.094427 7 C 2.606519 2.868525 2.884414 3.534692 1.565379 8 H 3.503881 3.894492 3.769790 4.302422 2.169404 9 C 3.245181 2.970105 3.714137 4.176921 2.564832 10 H 3.009596 2.668463 3.834037 3.660359 2.373371 11 H 3.187830 2.622364 3.540431 4.167176 3.027502 12 C 4.728059 4.460132 5.173676 5.625887 3.844795 13 H 5.248804 5.038752 5.489523 6.234169 4.398498 14 H 5.321758 4.855744 5.842437 6.176760 4.615307 15 H 5.091949 4.986855 5.621134 5.881818 3.949315 16 O 2.482891 2.832888 3.404859 2.699175 1.436104 17 O 2.844259 2.621152 3.861437 3.150124 2.325404 18 H 4.278450 4.828278 3.736480 5.139377 3.704277 19 O 2.940588 3.197615 2.675081 3.977805 2.485638 20 O 3.344315 3.978309 2.814313 4.172567 2.851753 6 7 8 9 10 6 H 0.000000 7 C 2.175776 0.000000 8 H 2.367642 1.097604 0.000000 9 C 3.470930 1.513720 2.153325 0.000000 10 H 3.366293 2.193874 2.766754 1.403244 0.000000 11 H 4.018140 2.188965 3.063512 1.093332 1.927036 12 C 4.595541 2.596239 2.652157 1.507996 2.361369 13 H 5.038338 2.926671 2.881255 2.154575 3.321182 14 H 5.471939 3.524939 3.704422 2.163801 2.678340 15 H 4.538202 2.847243 2.517611 2.167114 2.621083 16 O 1.982669 2.397989 2.676715 2.844994 1.992735 17 O 3.219661 2.842946 3.355483 2.500954 1.160150 18 H 3.515257 2.893222 2.870811 4.065651 5.066124 19 O 2.871903 1.436475 2.071556 2.348023 3.368751 20 O 2.664952 2.338190 2.539919 3.652899 4.470476 11 12 13 14 15 11 H 0.000000 12 C 2.209892 0.000000 13 H 2.643936 1.102412 0.000000 14 H 2.508364 1.095053 1.771192 0.000000 15 H 3.107472 1.096385 1.772508 1.777299 0.000000 16 O 3.492390 3.853338 4.672183 4.459253 3.699314 17 O 2.925414 3.458552 4.439045 3.733017 3.508094 18 H 4.356833 4.702927 4.322539 5.708161 4.966355 19 O 2.497597 3.328838 3.225156 4.221335 3.831435 20 O 3.923023 4.556763 4.397661 5.541251 4.829522 16 17 18 19 20 16 O 0.000000 17 O 1.423055 0.000000 18 H 4.932385 5.675175 0.000000 19 O 3.681736 4.078940 1.895106 0.000000 20 O 4.165849 4.952271 0.974325 1.466605 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 -0.340496 -1.893642 0.909225 2 1 0 0.259578 -1.513915 1.739904 3 1 0 -1.397306 -1.834488 1.185050 4 1 0 -0.075773 -2.943795 0.747238 5 6 0 -0.103511 -1.113755 -0.378131 6 1 0 -0.724264 -1.519418 -1.183038 7 6 0 -0.364723 0.426453 -0.278426 8 1 0 -0.415832 0.825144 -1.299782 9 6 0 0.703886 1.152857 0.510091 10 1 0 1.730856 0.212813 0.334754 11 1 0 0.560921 1.086876 1.592026 12 6 0 1.189488 2.487085 0.002075 13 1 0 0.382378 3.235624 0.061862 14 1 0 2.028572 2.861526 0.597788 15 1 0 1.507460 2.429734 -1.045620 16 8 0 1.222061 -1.256132 -0.911969 17 8 0 2.160869 -0.831566 0.069595 18 1 0 -3.199191 0.908258 -0.601521 19 8 0 -1.599887 0.713649 0.396369 20 8 0 -2.678701 0.111256 -0.393703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7821521 1.4359235 0.9314407 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.0816562293 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.0695692961 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.52D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.814630772 A.U. after 19 cycles NFock= 19 Conv=0.55D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7589 S= 0.5044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7589, 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 0.85826543D+02 **** Warning!!: The largest beta MO coefficient is 0.70703984D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.78D-01 7.76D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 7.21D-03 1.56D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 2.30D-04 3.74D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 6.15D-06 3.22D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.04D-07 8.15D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.97D-09 6.36D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 5.37D-11 4.62D-07. 52 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 5.83D-13 5.15D-08. 24 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.94D-14 1.25D-08. 19 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.61D-14 9.84D-09. 15 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.40D-14 8.53D-09. 8 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.85D-14 6.95D-09. 6 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.08D-14 5.18D-09. 6 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 9.52D-15 4.36D-09. 6 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 2.39D-14 7.10D-09. 6 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 1.58D-14 5.61D-09. 6 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 2.00D-14 6.31D-09. 6 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 1.81D-14 5.72D-09. 6 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 1.79D-14 6.92D-09. 5 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D-14 4.13D-09. 5 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 1.93D-14 6.12D-09. 5 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 8.82D-15 3.90D-09. 5 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 8.38D-15 4.20D-09. 5 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 2.22D-14 8.07D-09. 4 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 7.05D-15 3.73D-09. 4 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 1.32D-14 7.36D-09. 4 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 1.65D-14 5.86D-09. 3 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 5.40D-15 3.34D-09. 1 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 1.98D-15 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 600 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 -- -19.33149 -19.32526 -19.31718 -19.30843 -10.36212 Alpha occ. eigenvalues -- -10.35260 -10.32984 -10.30121 -10.27813 -1.23408 Alpha occ. eigenvalues -- -1.22653 -1.03867 -0.99350 -0.90654 -0.85000 Alpha occ. eigenvalues -- -0.79368 -0.72246 -0.69037 -0.62696 -0.61472 Alpha occ. eigenvalues -- -0.59697 -0.57097 -0.55835 -0.54749 -0.52896 Alpha occ. eigenvalues -- -0.50995 -0.49476 -0.48708 -0.46675 -0.46357 Alpha occ. eigenvalues -- -0.45688 -0.43673 -0.42564 -0.40735 -0.36877 Alpha occ. eigenvalues -- -0.35120 -0.31294 Alpha virt. eigenvalues -- 0.02482 0.03267 0.03844 0.04243 0.05168 Alpha virt. eigenvalues -- 0.05469 0.05657 0.06105 0.07216 0.07483 Alpha virt. eigenvalues -- 0.07933 0.08494 0.09360 0.10223 0.10979 Alpha virt. eigenvalues -- 0.11372 0.11762 0.11959 0.12484 0.13097 Alpha virt. eigenvalues -- 0.13377 0.14041 0.14112 0.14497 0.15118 Alpha virt. eigenvalues -- 0.15403 0.15750 0.16093 0.16913 0.17694 Alpha virt. eigenvalues -- 0.17946 0.18465 0.19515 0.20173 0.21187 Alpha virt. eigenvalues -- 0.21636 0.21844 0.22180 0.22491 0.23111 Alpha virt. eigenvalues -- 0.23610 0.24105 0.24272 0.24488 0.25125 Alpha virt. eigenvalues -- 0.25752 0.26462 0.27033 0.27584 0.28215 Alpha virt. eigenvalues -- 0.28441 0.28696 0.29588 0.30164 0.30682 Alpha virt. eigenvalues -- 0.30886 0.31496 0.32292 0.32666 0.32801 Alpha virt. eigenvalues -- 0.33448 0.34256 0.34545 0.35104 0.35894 Alpha virt. eigenvalues -- 0.36373 0.36540 0.37076 0.37793 0.38119 Alpha virt. eigenvalues -- 0.38257 0.38895 0.39051 0.39613 0.40071 Alpha virt. eigenvalues -- 0.40444 0.40608 0.41308 0.41817 0.42359 Alpha virt. eigenvalues -- 0.42990 0.43643 0.43878 0.44690 0.44891 Alpha virt. eigenvalues -- 0.45859 0.46185 0.46447 0.47197 0.47509 Alpha virt. eigenvalues -- 0.47907 0.48172 0.48946 0.49270 0.49864 Alpha virt. eigenvalues -- 0.50562 0.50948 0.51788 0.52072 0.52633 Alpha virt. eigenvalues -- 0.53499 0.54419 0.54695 0.55404 0.55939 Alpha virt. eigenvalues -- 0.56163 0.56891 0.57214 0.58366 0.58563 Alpha virt. eigenvalues -- 0.58731 0.59568 0.59963 0.60720 0.61320 Alpha virt. eigenvalues -- 0.61748 0.63144 0.63298 0.64030 0.64268 Alpha virt. eigenvalues -- 0.65500 0.66169 0.67372 0.67692 0.69771 Alpha virt. eigenvalues -- 0.70283 0.71267 0.72349 0.72864 0.73479 Alpha virt. eigenvalues -- 0.73862 0.75083 0.75994 0.76533 0.77543 Alpha virt. eigenvalues -- 0.77724 0.78061 0.78174 0.78968 0.79936 Alpha virt. eigenvalues -- 0.80038 0.81450 0.81618 0.82371 0.82861 Alpha virt. eigenvalues -- 0.83693 0.83912 0.84960 0.85190 0.86223 Alpha virt. eigenvalues -- 0.87184 0.87945 0.88580 0.88994 0.89605 Alpha virt. eigenvalues -- 0.90341 0.90840 0.91888 0.92184 0.92749 Alpha virt. eigenvalues -- 0.92961 0.93336 0.94042 0.95218 0.95615 Alpha virt. eigenvalues -- 0.95762 0.96708 0.97418 0.97793 0.98333 Alpha virt. eigenvalues -- 0.99386 1.00146 1.00705 1.00980 1.01562 Alpha virt. eigenvalues -- 1.02100 1.02419 1.04353 1.04743 1.05572 Alpha virt. eigenvalues -- 1.06280 1.06807 1.06971 1.08076 1.08740 Alpha virt. eigenvalues -- 1.09119 1.09917 1.10394 1.11169 1.11555 Alpha virt. eigenvalues -- 1.12106 1.12342 1.13439 1.14520 1.14716 Alpha virt. eigenvalues -- 1.15512 1.16445 1.17541 1.18313 1.18826 Alpha virt. eigenvalues -- 1.19950 1.20709 1.21523 1.22291 1.22701 Alpha virt. eigenvalues -- 1.23250 1.23787 1.24345 1.24653 1.25733 Alpha virt. eigenvalues -- 1.26096 1.27336 1.28739 1.29640 1.30030 Alpha virt. eigenvalues -- 1.31247 1.31876 1.32743 1.34387 1.34556 Alpha virt. eigenvalues -- 1.35332 1.36065 1.36540 1.37606 1.37979 Alpha virt. eigenvalues -- 1.39169 1.40542 1.41002 1.41659 1.43164 Alpha virt. eigenvalues -- 1.43802 1.44636 1.44775 1.45912 1.46926 Alpha virt. eigenvalues -- 1.48079 1.49010 1.49383 1.50233 1.50750 Alpha virt. eigenvalues -- 1.51070 1.52183 1.52747 1.54128 1.54426 Alpha virt. eigenvalues -- 1.55156 1.55969 1.56508 1.57448 1.57710 Alpha virt. eigenvalues -- 1.58092 1.58754 1.59898 1.60846 1.61764 Alpha virt. eigenvalues -- 1.62079 1.62913 1.63416 1.64100 1.65340 Alpha virt. eigenvalues -- 1.65407 1.66178 1.67217 1.68169 1.68317 Alpha virt. eigenvalues -- 1.69100 1.70282 1.71073 1.71953 1.72683 Alpha virt. eigenvalues -- 1.73474 1.73584 1.75634 1.75917 1.77039 Alpha virt. eigenvalues -- 1.78195 1.79080 1.79160 1.80481 1.81129 Alpha virt. eigenvalues -- 1.81437 1.82954 1.83432 1.84060 1.84780 Alpha virt. eigenvalues -- 1.85733 1.87093 1.87380 1.89679 1.90505 Alpha virt. eigenvalues -- 1.90913 1.91746 1.92887 1.93513 1.94679 Alpha virt. eigenvalues -- 1.95144 1.95744 1.97239 1.97921 1.99641 Alpha virt. eigenvalues -- 2.00629 2.01557 2.02081 2.03918 2.06719 Alpha virt. eigenvalues -- 2.07684 2.08682 2.09028 2.09899 2.10396 Alpha virt. eigenvalues -- 2.11781 2.12688 2.13771 2.14231 2.15418 Alpha virt. eigenvalues -- 2.17837 2.18813 2.19812 2.20423 2.22051 Alpha virt. eigenvalues -- 2.23574 2.24536 2.24855 2.26123 2.26358 Alpha virt. eigenvalues -- 2.28238 2.28802 2.29378 2.31392 2.32356 Alpha virt. eigenvalues -- 2.32982 2.36233 2.36740 2.38014 2.39551 Alpha virt. eigenvalues -- 2.40393 2.40694 2.42281 2.43104 2.44536 Alpha virt. eigenvalues -- 2.45220 2.48448 2.49865 2.51075 2.52733 Alpha virt. eigenvalues -- 2.53583 2.54343 2.55871 2.58506 2.59836 Alpha virt. eigenvalues -- 2.62430 2.64906 2.66530 2.68065 2.68466 Alpha virt. eigenvalues -- 2.70552 2.71604 2.73463 2.74890 2.76816 Alpha virt. eigenvalues -- 2.77828 2.78876 2.80852 2.83700 2.85977 Alpha virt. eigenvalues -- 2.86975 2.89095 2.90462 2.91720 2.94477 Alpha virt. eigenvalues -- 2.94921 2.96921 2.99032 3.00745 3.01890 Alpha virt. eigenvalues -- 3.02727 3.05082 3.06360 3.11436 3.12068 Alpha virt. eigenvalues -- 3.13506 3.14632 3.19675 3.19928 3.20948 Alpha virt. eigenvalues -- 3.21621 3.23072 3.25199 3.25484 3.26958 Alpha virt. eigenvalues -- 3.30410 3.32160 3.33066 3.33690 3.36719 Alpha virt. eigenvalues -- 3.37650 3.38156 3.40366 3.42020 3.43123 Alpha virt. eigenvalues -- 3.44587 3.45040 3.46829 3.47778 3.48241 Alpha virt. eigenvalues -- 3.48817 3.50230 3.52774 3.54442 3.54494 Alpha virt. eigenvalues -- 3.57337 3.57529 3.58169 3.60948 3.61130 Alpha virt. eigenvalues -- 3.61546 3.62877 3.64473 3.65393 3.69021 Alpha virt. eigenvalues -- 3.69517 3.70537 3.72789 3.73211 3.73671 Alpha virt. eigenvalues -- 3.74057 3.76008 3.77819 3.78985 3.80327 Alpha virt. eigenvalues -- 3.80956 3.82004 3.83115 3.83730 3.85675 Alpha virt. eigenvalues -- 3.86896 3.87878 3.91111 3.93069 3.93642 Alpha virt. eigenvalues -- 3.94379 3.95973 3.97527 3.99246 4.01872 Alpha virt. eigenvalues -- 4.02406 4.03630 4.04942 4.06172 4.06456 Alpha virt. eigenvalues -- 4.07240 4.07943 4.10390 4.10629 4.10886 Alpha virt. eigenvalues -- 4.13438 4.14840 4.15779 4.16946 4.17942 Alpha virt. eigenvalues -- 4.20179 4.21388 4.22165 4.23298 4.25134 Alpha virt. eigenvalues -- 4.27287 4.28654 4.30893 4.31837 4.33646 Alpha virt. eigenvalues -- 4.35120 4.36804 4.37849 4.40683 4.40953 Alpha virt. eigenvalues -- 4.42483 4.42869 4.45211 4.46132 4.48092 Alpha virt. eigenvalues -- 4.49980 4.50898 4.52868 4.53416 4.54385 Alpha virt. eigenvalues -- 4.56592 4.57573 4.59735 4.60930 4.61424 Alpha virt. eigenvalues -- 4.63314 4.63725 4.65217 4.66737 4.69070 Alpha virt. eigenvalues -- 4.70951 4.71635 4.75139 4.75400 4.76344 Alpha virt. eigenvalues -- 4.80210 4.80326 4.83093 4.86632 4.87589 Alpha virt. eigenvalues -- 4.88551 4.91476 4.92015 4.92593 4.95476 Alpha virt. eigenvalues -- 4.96142 4.98364 4.99681 5.01500 5.02815 Alpha virt. eigenvalues -- 5.04062 5.05320 5.05897 5.08023 5.09528 Alpha virt. eigenvalues -- 5.11669 5.12779 5.14075 5.14940 5.16504 Alpha virt. eigenvalues -- 5.17184 5.21858 5.22792 5.24006 5.25362 Alpha virt. eigenvalues -- 5.26553 5.29935 5.30934 5.31681 5.33650 Alpha virt. eigenvalues -- 5.35654 5.37443 5.38194 5.41389 5.45833 Alpha virt. eigenvalues -- 5.47700 5.48426 5.51243 5.54759 5.57313 Alpha virt. eigenvalues -- 5.58573 5.61407 5.62602 5.65746 5.67295 Alpha virt. eigenvalues -- 5.69311 5.73672 5.77801 5.79435 5.82723 Alpha virt. eigenvalues -- 5.89190 5.90636 5.92989 5.94117 5.95180 Alpha virt. eigenvalues -- 5.97178 6.03582 6.06320 6.09251 6.14716 Alpha virt. eigenvalues -- 6.22711 6.27199 6.29992 6.31898 6.34159 Alpha virt. eigenvalues -- 6.39303 6.40921 6.45246 6.47278 6.49555 Alpha virt. eigenvalues -- 6.51819 6.53958 6.55662 6.57366 6.59538 Alpha virt. eigenvalues -- 6.62888 6.64766 6.67985 6.69121 6.71329 Alpha virt. eigenvalues -- 6.72193 6.74845 6.78904 6.79990 6.83201 Alpha virt. eigenvalues -- 6.86680 6.92318 6.93099 6.94050 6.96975 Alpha virt. eigenvalues -- 6.98822 6.99117 7.02409 7.03647 7.06640 Alpha virt. eigenvalues -- 7.08145 7.11061 7.14267 7.18067 7.20099 Alpha virt. eigenvalues -- 7.23359 7.30062 7.34436 7.42939 7.45943 Alpha virt. eigenvalues -- 7.49076 7.54371 7.57540 7.66587 7.81690 Alpha virt. eigenvalues -- 7.83333 7.91909 8.01028 8.11826 8.31143 Alpha virt. eigenvalues -- 8.40920 14.16986 14.65837 15.12860 15.40004 Alpha virt. eigenvalues -- 16.89432 17.24935 17.89903 18.23473 18.88191 Beta occ. eigenvalues -- -19.33066 -19.32496 -19.31600 -19.29879 -10.36235 Beta occ. eigenvalues -- -10.35224 -10.32179 -10.30134 -10.27810 -1.23191 Beta occ. eigenvalues -- -1.21575 -1.03587 -0.97690 -0.89282 -0.84616 Beta occ. eigenvalues -- -0.79132 -0.71319 -0.67897 -0.62348 -0.60628 Beta occ. eigenvalues -- -0.59167 -0.55958 -0.55334 -0.54421 -0.51713 Beta occ. eigenvalues -- -0.49387 -0.49207 -0.48130 -0.46401 -0.46092 Beta occ. eigenvalues -- -0.45144 -0.42853 -0.41415 -0.39769 -0.36529 Beta occ. eigenvalues -- -0.33489 Beta virt. eigenvalues -- -0.05410 0.02591 0.03356 0.03908 0.04292 Beta virt. eigenvalues -- 0.05304 0.05539 0.05732 0.06186 0.07365 Beta virt. eigenvalues -- 0.07608 0.08072 0.08770 0.09538 0.10279 Beta virt. eigenvalues -- 0.11084 0.11458 0.11870 0.12153 0.12714 Beta virt. eigenvalues -- 0.13205 0.13473 0.14140 0.14227 0.14575 Beta virt. eigenvalues -- 0.15183 0.15567 0.15828 0.16156 0.17011 Beta virt. eigenvalues -- 0.17729 0.18125 0.18774 0.19599 0.20289 Beta virt. eigenvalues -- 0.21429 0.21809 0.21924 0.22349 0.22758 Beta virt. eigenvalues -- 0.23249 0.23770 0.24177 0.24422 0.24570 Beta virt. eigenvalues -- 0.25274 0.25840 0.26927 0.27168 0.27900 Beta virt. eigenvalues -- 0.28332 0.28540 0.28837 0.29629 0.30301 Beta virt. eigenvalues -- 0.30774 0.31100 0.31638 0.32524 0.32747 Beta virt. eigenvalues -- 0.32902 0.33619 0.34458 0.34634 0.35291 Beta virt. eigenvalues -- 0.36009 0.36450 0.36730 0.37252 0.37939 Beta virt. eigenvalues -- 0.38202 0.38437 0.39067 0.39209 0.39908 Beta virt. eigenvalues -- 0.40324 0.40753 0.40863 0.41397 0.41878 Beta virt. eigenvalues -- 0.42550 0.43194 0.43753 0.44019 0.44889 Beta virt. eigenvalues -- 0.45043 0.45951 0.46269 0.46570 0.47361 Beta virt. eigenvalues -- 0.47765 0.48025 0.48241 0.49067 0.49397 Beta virt. eigenvalues -- 0.50102 0.50657 0.51042 0.51853 0.52167 Beta virt. eigenvalues -- 0.52733 0.53794 0.54592 0.54826 0.55596 Beta virt. eigenvalues -- 0.56028 0.56520 0.56999 0.57464 0.58426 Beta virt. eigenvalues -- 0.58616 0.58856 0.59638 0.60068 0.60852 Beta virt. eigenvalues -- 0.61407 0.62037 0.63200 0.63393 0.64187 Beta virt. eigenvalues -- 0.64360 0.65653 0.66238 0.67447 0.67799 Beta virt. eigenvalues -- 0.69922 0.70328 0.71444 0.72425 0.72965 Beta virt. eigenvalues -- 0.73554 0.73964 0.75145 0.76102 0.76617 Beta virt. eigenvalues -- 0.77699 0.77844 0.78105 0.78208 0.79148 Beta virt. eigenvalues -- 0.79996 0.80123 0.81569 0.81676 0.82520 Beta virt. eigenvalues -- 0.82924 0.83738 0.83993 0.85082 0.85338 Beta virt. eigenvalues -- 0.86474 0.87268 0.88044 0.88647 0.89123 Beta virt. eigenvalues -- 0.89685 0.90448 0.90932 0.91956 0.92359 Beta virt. eigenvalues -- 0.92923 0.92999 0.93489 0.94149 0.95301 Beta virt. eigenvalues -- 0.95729 0.95871 0.96851 0.97588 0.98037 Beta virt. eigenvalues -- 0.98410 0.99508 1.00259 1.00849 1.01103 Beta virt. eigenvalues -- 1.01621 1.02154 1.02496 1.04485 1.04816 Beta virt. eigenvalues -- 1.05645 1.06400 1.06915 1.07103 1.08158 Beta virt. eigenvalues -- 1.08900 1.09209 1.10041 1.10444 1.11229 Beta virt. eigenvalues -- 1.11643 1.12198 1.12494 1.13543 1.14586 Beta virt. eigenvalues -- 1.14767 1.15585 1.16623 1.17594 1.18347 Beta virt. eigenvalues -- 1.18914 1.20055 1.20738 1.21590 1.22388 Beta virt. eigenvalues -- 1.22780 1.23327 1.23844 1.24470 1.24715 Beta virt. eigenvalues -- 1.25791 1.26243 1.27392 1.28816 1.29729 Beta virt. eigenvalues -- 1.30112 1.31304 1.31946 1.32827 1.34438 Beta virt. eigenvalues -- 1.34675 1.35366 1.36122 1.36647 1.37651 Beta virt. eigenvalues -- 1.38008 1.39250 1.40603 1.41112 1.41757 Beta virt. eigenvalues -- 1.43250 1.43903 1.44727 1.44889 1.46018 Beta virt. eigenvalues -- 1.47067 1.48183 1.49134 1.49469 1.50285 Beta virt. eigenvalues -- 1.50847 1.51375 1.52263 1.52830 1.54246 Beta virt. eigenvalues -- 1.54710 1.55228 1.56161 1.56604 1.57532 Beta virt. eigenvalues -- 1.57858 1.58378 1.59053 1.60060 1.61033 Beta virt. eigenvalues -- 1.61887 1.62216 1.62989 1.63563 1.64185 Beta virt. eigenvalues -- 1.65459 1.65550 1.66297 1.67484 1.68294 Beta virt. eigenvalues -- 1.68495 1.69177 1.70476 1.71487 1.72118 Beta virt. eigenvalues -- 1.73008 1.73617 1.73891 1.75730 1.76130 Beta virt. eigenvalues -- 1.77193 1.78292 1.79202 1.79325 1.80593 Beta virt. eigenvalues -- 1.81253 1.81593 1.83109 1.83675 1.84258 Beta virt. eigenvalues -- 1.84965 1.85867 1.87229 1.87464 1.89811 Beta virt. eigenvalues -- 1.90731 1.91183 1.92074 1.93074 1.93591 Beta virt. eigenvalues -- 1.94957 1.95330 1.95875 1.97634 1.98000 Beta virt. eigenvalues -- 1.99897 2.00761 2.01803 2.02398 2.04037 Beta virt. eigenvalues -- 2.06927 2.07903 2.08866 2.09366 2.10079 Beta virt. eigenvalues -- 2.10546 2.11922 2.12881 2.13874 2.14551 Beta virt. eigenvalues -- 2.15621 2.18080 2.19000 2.20041 2.20549 Beta virt. eigenvalues -- 2.22256 2.23765 2.24884 2.25081 2.26295 Beta virt. eigenvalues -- 2.26610 2.28500 2.29176 2.29744 2.31569 Beta virt. eigenvalues -- 2.32622 2.33189 2.36568 2.37033 2.38206 Beta virt. eigenvalues -- 2.39721 2.40540 2.40854 2.42410 2.43413 Beta virt. eigenvalues -- 2.44687 2.45483 2.48717 2.50397 2.51307 Beta virt. eigenvalues -- 2.52968 2.53774 2.54730 2.56083 2.58690 Beta virt. eigenvalues -- 2.60314 2.62626 2.65168 2.66748 2.68328 Beta virt. eigenvalues -- 2.68647 2.70769 2.71867 2.73609 2.75003 Beta virt. eigenvalues -- 2.77010 2.78121 2.79040 2.81222 2.83844 Beta virt. eigenvalues -- 2.86329 2.87354 2.89310 2.90723 2.92066 Beta virt. eigenvalues -- 2.94909 2.95313 2.97234 2.99371 3.01039 Beta virt. eigenvalues -- 3.02161 3.02994 3.05286 3.06642 3.11638 Beta virt. eigenvalues -- 3.12395 3.13842 3.14871 3.19927 3.20264 Beta virt. eigenvalues -- 3.21197 3.21835 3.23414 3.25446 3.25677 Beta virt. eigenvalues -- 3.27364 3.30710 3.32563 3.33218 3.33961 Beta virt. eigenvalues -- 3.36947 3.37978 3.38437 3.40675 3.42499 Beta virt. eigenvalues -- 3.43472 3.44908 3.45346 3.47186 3.48002 Beta virt. eigenvalues -- 3.48417 3.49270 3.50363 3.53008 3.54734 Beta virt. eigenvalues -- 3.54895 3.57489 3.57868 3.58465 3.61474 Beta virt. eigenvalues -- 3.61709 3.61940 3.63154 3.64633 3.65547 Beta virt. eigenvalues -- 3.69592 3.69798 3.70830 3.73054 3.73559 Beta virt. eigenvalues -- 3.73982 3.74405 3.76087 3.78106 3.79234 Beta virt. eigenvalues -- 3.80773 3.81196 3.82257 3.83529 3.84218 Beta virt. eigenvalues -- 3.85886 3.87290 3.88179 3.91703 3.93397 Beta virt. eigenvalues -- 3.93912 3.94536 3.96506 3.97850 3.99765 Beta virt. eigenvalues -- 4.02031 4.02649 4.03911 4.05253 4.06413 Beta virt. eigenvalues -- 4.06741 4.07538 4.08183 4.10498 4.10907 Beta virt. eigenvalues -- 4.11599 4.13766 4.15462 4.15918 4.17332 Beta virt. eigenvalues -- 4.18125 4.20464 4.21798 4.22516 4.23528 Beta virt. eigenvalues -- 4.25377 4.27683 4.28985 4.31499 4.32160 Beta virt. eigenvalues -- 4.34013 4.35324 4.36968 4.38240 4.40810 Beta virt. eigenvalues -- 4.41216 4.42769 4.43181 4.45317 4.46193 Beta virt. eigenvalues -- 4.48284 4.50386 4.51096 4.53173 4.53661 Beta virt. eigenvalues -- 4.54706 4.56774 4.57799 4.60019 4.61099 Beta virt. eigenvalues -- 4.61681 4.63497 4.63890 4.65573 4.66877 Beta virt. eigenvalues -- 4.69310 4.71113 4.71939 4.75233 4.75860 Beta virt. eigenvalues -- 4.76662 4.80474 4.80615 4.83207 4.86952 Beta virt. eigenvalues -- 4.87888 4.88668 4.91740 4.92315 4.92963 Beta virt. eigenvalues -- 4.95704 4.96290 4.98618 4.99858 5.01719 Beta virt. eigenvalues -- 5.03217 5.04328 5.05633 5.06238 5.08300 Beta virt. eigenvalues -- 5.09728 5.11900 5.12913 5.14259 5.15280 Beta virt. eigenvalues -- 5.16677 5.17332 5.22083 5.22916 5.24280 Beta virt. eigenvalues -- 5.25555 5.26740 5.30168 5.31142 5.31975 Beta virt. eigenvalues -- 5.33857 5.35854 5.37602 5.38420 5.41697 Beta virt. eigenvalues -- 5.46303 5.47846 5.48649 5.51412 5.55091 Beta virt. eigenvalues -- 5.57731 5.58865 5.61650 5.62969 5.66104 Beta virt. eigenvalues -- 5.67532 5.69684 5.74401 5.78149 5.80401 Beta virt. eigenvalues -- 5.83096 5.89311 5.91003 5.93080 5.94280 Beta virt. eigenvalues -- 5.95356 5.97349 6.03752 6.06516 6.09539 Beta virt. eigenvalues -- 6.14806 6.23365 6.27355 6.30642 6.32157 Beta virt. eigenvalues -- 6.34522 6.40258 6.41035 6.45499 6.48115 Beta virt. eigenvalues -- 6.49691 6.52010 6.54221 6.55810 6.57636 Beta virt. eigenvalues -- 6.59650 6.63564 6.65455 6.68216 6.69590 Beta virt. eigenvalues -- 6.71844 6.73223 6.74999 6.79229 6.80083 Beta virt. eigenvalues -- 6.83370 6.86768 6.93076 6.93462 6.94842 Beta virt. eigenvalues -- 6.97621 6.99125 6.99399 7.03481 7.04179 Beta virt. eigenvalues -- 7.07027 7.09394 7.11518 7.14967 7.18672 Beta virt. eigenvalues -- 7.20439 7.25115 7.30409 7.35535 7.43928 Beta virt. eigenvalues -- 7.46444 7.49892 7.55224 7.58732 7.66791 Beta virt. eigenvalues -- 7.82002 7.84447 7.93826 8.02557 8.12025 Beta virt. eigenvalues -- 8.31262 8.41409 14.18245 14.65941 15.13003 Beta virt. eigenvalues -- 15.40077 16.90017 17.25001 17.89940 18.24087 Beta virt. eigenvalues -- 18.88269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.321208 0.398610 0.319475 0.463126 -0.303317 -0.151955 2 H 0.398610 0.382084 -0.017025 -0.007291 -0.024405 0.004156 3 H 0.319475 -0.017025 0.353544 0.007564 0.022739 -0.001095 4 H 0.463126 -0.007291 0.007564 0.368767 -0.038094 -0.032328 5 C -0.303317 -0.024405 0.022739 -0.038094 5.880513 0.374901 6 H -0.151955 0.004156 -0.001095 -0.032328 0.374901 0.706610 7 C 0.031047 -0.034445 -0.004315 0.006264 0.009804 -0.191355 8 H 0.026475 0.002596 -0.003127 0.000364 -0.101067 -0.062821 9 C -0.057787 0.004687 0.003891 -0.000312 0.056985 0.018540 10 H -0.000033 -0.001675 -0.001646 -0.002526 0.004670 0.014699 11 H 0.001184 0.007648 -0.002707 -0.000253 -0.008638 0.001144 12 C -0.007908 -0.003752 0.001989 -0.000490 -0.041112 -0.002866 13 H -0.000653 -0.000330 -0.000106 0.000055 0.005613 0.000365 14 H -0.000753 -0.000737 0.000126 -0.000013 -0.010269 -0.000830 15 H 0.001369 0.000281 0.000321 -0.000122 0.005359 0.000963 16 O 0.073160 -0.000318 -0.007571 -0.000123 -0.397335 -0.043086 17 O -0.007662 0.010513 0.002720 0.000287 -0.027490 0.005072 18 H -0.001712 -0.000156 0.001757 -0.000191 0.008121 -0.001561 19 O 0.020197 0.003008 0.011130 0.000373 0.061410 0.014733 20 O 0.005349 0.000327 -0.011427 0.000732 -0.061536 -0.014923 7 8 9 10 11 12 1 C 0.031047 0.026475 -0.057787 -0.000033 0.001184 -0.007908 2 H -0.034445 0.002596 0.004687 -0.001675 0.007648 -0.003752 3 H -0.004315 -0.003127 0.003891 -0.001646 -0.002707 0.001989 4 H 0.006264 0.000364 -0.000312 -0.002526 -0.000253 -0.000490 5 C 0.009804 -0.101067 0.056985 0.004670 -0.008638 -0.041112 6 H -0.191355 -0.062821 0.018540 0.014699 0.001144 -0.002866 7 C 5.890236 0.425320 -0.232270 0.029623 -0.194368 0.016322 8 H 0.425320 0.628172 -0.134949 0.014673 -0.000664 -0.013646 9 C -0.232270 -0.134949 6.339439 0.034361 0.458309 -0.126999 10 H 0.029623 0.014673 0.034361 0.417697 -0.022229 -0.015577 11 H -0.194368 -0.000664 0.458309 -0.022229 0.578100 -0.091757 12 C 0.016322 -0.013646 -0.126999 -0.015577 -0.091757 6.010247 13 H -0.001858 -0.001546 -0.015632 0.001037 -0.007227 0.388823 14 H 0.004655 0.001915 -0.058339 -0.003939 -0.025946 0.465977 15 H -0.026105 -0.022274 0.021186 -0.010856 0.003432 0.375236 16 O 0.038871 0.004449 0.106150 0.024358 0.012263 0.016514 17 O 0.039422 0.001283 -0.215932 0.061520 -0.029492 0.004701 18 H 0.001926 0.008581 -0.000738 0.000651 -0.001709 -0.000701 19 O -0.279172 -0.061872 0.070515 -0.010073 0.044858 0.007020 20 O -0.030324 0.019980 -0.000319 0.001645 -0.008977 -0.000184 13 14 15 16 17 18 1 C -0.000653 -0.000753 0.001369 0.073160 -0.007662 -0.001712 2 H -0.000330 -0.000737 0.000281 -0.000318 0.010513 -0.000156 3 H -0.000106 0.000126 0.000321 -0.007571 0.002720 0.001757 4 H 0.000055 -0.000013 -0.000122 -0.000123 0.000287 -0.000191 5 C 0.005613 -0.010269 0.005359 -0.397335 -0.027490 0.008121 6 H 0.000365 -0.000830 0.000963 -0.043086 0.005072 -0.001561 7 C -0.001858 0.004655 -0.026105 0.038871 0.039422 0.001926 8 H -0.001546 0.001915 -0.022274 0.004449 0.001283 0.008581 9 C -0.015632 -0.058339 0.021186 0.106150 -0.215932 -0.000738 10 H 0.001037 -0.003939 -0.010856 0.024358 0.061520 0.000651 11 H -0.007227 -0.025946 0.003432 0.012263 -0.029492 -0.001709 12 C 0.388823 0.465977 0.375236 0.016514 0.004701 -0.000701 13 H 0.346915 0.005680 -0.000280 -0.001120 0.000070 -0.000125 14 H 0.005680 0.394688 -0.013214 0.003564 -0.001445 0.000066 15 H -0.000280 -0.013214 0.391067 0.001543 0.000168 -0.000333 16 O -0.001120 0.003564 0.001543 8.898394 -0.217511 -0.000955 17 O 0.000070 -0.001445 0.000168 -0.217511 8.893147 0.000172 18 H -0.000125 0.000066 -0.000333 -0.000955 0.000172 0.654769 19 O 0.005508 0.003413 -0.008840 0.001842 0.000950 0.018803 20 O -0.001268 0.000194 0.000428 0.008690 -0.000805 0.156525 19 20 1 C 0.020197 0.005349 2 H 0.003008 0.000327 3 H 0.011130 -0.011427 4 H 0.000373 0.000732 5 C 0.061410 -0.061536 6 H 0.014733 -0.014923 7 C -0.279172 -0.030324 8 H -0.061872 0.019980 9 C 0.070515 -0.000319 10 H -0.010073 0.001645 11 H 0.044858 -0.008977 12 C 0.007020 -0.000184 13 H 0.005508 -0.001268 14 H 0.003413 0.000194 15 H -0.008840 0.000428 16 O 0.001842 0.008690 17 O 0.000950 -0.000805 18 H 0.018803 0.156525 19 O 8.770454 -0.147691 20 O -0.147691 8.380787 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.003592 -0.002019 0.000039 -0.000699 0.003062 0.000495 2 H -0.002019 0.001946 -0.000369 -0.000626 0.001812 -0.000068 3 H 0.000039 -0.000369 0.001428 0.000570 -0.001261 -0.001190 4 H -0.000699 -0.000626 0.000570 0.000592 0.002451 -0.000857 5 C 0.003062 0.001812 -0.001261 0.002451 0.035388 -0.009930 6 H 0.000495 -0.000068 -0.001190 -0.000857 -0.009930 0.007964 7 C 0.009693 -0.001249 -0.001337 -0.000765 -0.002640 0.014345 8 H -0.000520 -0.000050 0.000108 0.000001 -0.005268 0.000170 9 C -0.016866 0.004160 0.001199 0.001168 0.022062 -0.016780 10 H 0.002407 -0.000818 -0.000255 -0.000329 -0.008694 0.003395 11 H -0.003044 0.000665 0.000444 0.000118 -0.000695 -0.001891 12 C 0.000443 -0.000048 -0.000119 0.000058 0.000777 0.000427 13 H 0.000015 -0.000032 0.000003 0.000000 -0.000169 0.000040 14 H 0.000256 0.000031 -0.000017 0.000010 0.000626 0.000118 15 H -0.000004 -0.000007 0.000017 0.000009 -0.000242 -0.000138 16 O -0.004172 0.000436 0.000106 -0.001475 -0.002431 0.000424 17 O 0.006439 -0.002853 0.000118 0.000080 -0.000506 0.003254 18 H 0.000012 -0.000004 -0.000034 -0.000005 -0.000174 0.000087 19 O -0.001346 -0.000053 0.001073 0.000329 -0.003386 -0.006119 20 O 0.000926 0.000022 -0.000653 -0.000124 0.001605 0.003498 7 8 9 10 11 12 1 C 0.009693 -0.000520 -0.016866 0.002407 -0.003044 0.000443 2 H -0.001249 -0.000050 0.004160 -0.000818 0.000665 -0.000048 3 H -0.001337 0.000108 0.001199 -0.000255 0.000444 -0.000119 4 H -0.000765 0.000001 0.001168 -0.000329 0.000118 0.000058 5 C -0.002640 -0.005268 0.022062 -0.008694 -0.000695 0.000777 6 H 0.014345 0.000170 -0.016780 0.003395 -0.001891 0.000427 7 C -0.006993 0.003047 -0.060089 0.021454 -0.010428 0.007997 8 H 0.003047 0.000236 0.006485 -0.000405 -0.000466 -0.000004 9 C -0.060089 0.006485 0.844945 -0.054989 0.044043 -0.007976 10 H 0.021454 -0.000405 -0.054989 -0.091238 -0.012999 0.005479 11 H -0.010428 -0.000466 0.044043 -0.012999 -0.019355 0.008832 12 C 0.007997 -0.000004 -0.007976 0.005479 0.008832 -0.019471 13 H 0.002213 0.000265 -0.007302 -0.000123 0.000776 0.014494 14 H 0.000261 -0.000116 -0.002106 0.004131 -0.001899 -0.003550 15 H 0.000748 -0.000383 0.000106 0.000384 -0.000439 0.001272 16 O -0.012605 0.000362 0.039592 -0.008191 0.003746 -0.001694 17 O 0.023975 0.002130 -0.146366 0.008132 -0.012497 0.001611 18 H 0.000127 -0.000133 0.000260 0.000093 -0.000118 -0.000127 19 O -0.005814 0.001505 -0.003935 -0.003045 0.004168 0.000304 20 O 0.000680 -0.000342 -0.001530 0.001449 -0.001472 -0.000649 13 14 15 16 17 18 1 C 0.000015 0.000256 -0.000004 -0.004172 0.006439 0.000012 2 H -0.000032 0.000031 -0.000007 0.000436 -0.002853 -0.000004 3 H 0.000003 -0.000017 0.000017 0.000106 0.000118 -0.000034 4 H 0.000000 0.000010 0.000009 -0.001475 0.000080 -0.000005 5 C -0.000169 0.000626 -0.000242 -0.002431 -0.000506 -0.000174 6 H 0.000040 0.000118 -0.000138 0.000424 0.003254 0.000087 7 C 0.002213 0.000261 0.000748 -0.012605 0.023975 0.000127 8 H 0.000265 -0.000116 -0.000383 0.000362 0.002130 -0.000133 9 C -0.007302 -0.002106 0.000106 0.039592 -0.146366 0.000260 10 H -0.000123 0.004131 0.000384 -0.008191 0.008132 0.000093 11 H 0.000776 -0.001899 -0.000439 0.003746 -0.012497 -0.000118 12 C 0.014494 -0.003550 0.001272 -0.001694 0.001611 -0.000127 13 H 0.017099 -0.000874 0.000422 -0.000268 0.000756 -0.000028 14 H -0.000874 0.003527 0.001403 -0.000597 0.001638 0.000012 15 H 0.000422 0.001403 0.002988 0.000001 -0.000220 -0.000006 16 O -0.000268 -0.000597 0.000001 0.056314 -0.031098 -0.000028 17 O 0.000756 0.001638 -0.000220 -0.031098 0.503023 0.000062 18 H -0.000028 0.000012 -0.000006 -0.000028 0.000062 -0.000726 19 O -0.000433 0.000055 0.000172 0.002137 -0.001910 -0.000101 20 O -0.000059 0.000069 -0.000063 -0.001076 0.000759 0.001099 19 20 1 C -0.001346 0.000926 2 H -0.000053 0.000022 3 H 0.001073 -0.000653 4 H 0.000329 -0.000124 5 C -0.003386 0.001605 6 H -0.006119 0.003498 7 C -0.005814 0.000680 8 H 0.001505 -0.000342 9 C -0.003935 -0.001530 10 H -0.003045 0.001449 11 H 0.004168 -0.001472 12 C 0.000304 -0.000649 13 H -0.000433 -0.000059 14 H 0.000055 0.000069 15 H 0.000172 -0.000063 16 O 0.002137 -0.001076 17 O -0.001910 0.000759 18 H -0.000101 0.001099 19 O 0.043364 -0.009545 20 O -0.009545 0.019613 Mulliken charges and spin densities: 1 2 1 C -1.129420 -0.001291 2 H 0.276224 0.000877 3 H 0.323764 -0.000130 4 H 0.234213 0.000507 5 C 0.583149 0.032386 6 H 0.361637 -0.002756 7 C 0.500720 -0.017380 8 H 0.268159 0.006623 9 C -0.270788 0.646083 10 H 0.463620 -0.134162 11 H 0.287030 -0.002512 12 C -0.981837 0.008057 13 H 0.276079 0.026796 14 H 0.235207 0.002980 15 H 0.280670 0.006019 16 O -0.521782 0.039482 17 O -0.519688 0.356526 18 H 0.156811 0.000268 19 O -0.526565 0.017419 20 O -0.297203 0.014207 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.295219 -0.000037 5 C 0.944785 0.029630 7 C 0.768879 -0.010757 9 C 0.016243 0.643571 12 C -0.189881 0.043852 16 O -0.521782 0.039482 17 O -0.056068 0.222364 19 O -0.526565 0.017419 20 O -0.140391 0.014476 APT charges: 1 1 C -2.058542 2 H 0.421622 3 H 0.548334 4 H 0.825386 5 C 0.234434 6 H 0.666259 7 C -0.343988 8 H 0.565585 9 C -0.202267 10 H 0.490779 11 H 0.567837 12 C -2.386642 13 H 0.635009 14 H 0.832160 15 H 0.550306 16 O -0.361472 17 O -0.575742 18 H 0.767822 19 O -0.309633 20 O -0.867248 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.263201 5 C 0.900693 7 C 0.221597 9 C 0.365570 12 C -0.369167 16 O -0.361472 17 O -0.084963 19 O -0.309633 20 O -0.099426 Electronic spatial extent (au): = 1314.0715 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0527 Y= 2.7722 Z= -0.0214 Tot= 3.4495 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4533 YY= -51.2920 ZZ= -54.5925 XY= 2.2613 XZ= 4.8575 YZ= -1.8286 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0074 YY= 3.1539 ZZ= -0.1466 XY= 2.2613 XZ= 4.8575 YZ= -1.8286 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -36.4249 YYY= 0.3776 ZZZ= -1.9935 XYY= -7.3658 XXY= 21.9962 XXZ= -6.2918 XZZ= -3.0293 YZZ= 1.4226 YYZ= -1.2158 XYZ= 2.9349 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -673.1762 YYYY= -698.3017 ZZZZ= -183.6508 XXXY= -48.2444 XXXZ= 32.9602 YYYX= -13.1982 YYYZ= 4.2357 ZZZX= 5.3274 ZZZY= 4.3128 XXYY= -229.0168 XXZZ= -150.6072 YYZZ= -151.4121 XXYZ= -9.4145 YYXZ= 8.4432 ZZXY= -1.6166 N-N= 5.090695692961D+02 E-N=-2.185068686917D+03 KE= 4.946294758209D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 101.322 -2.026 99.271 5.440 7.225 87.393 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00006 -0.06503 -0.02320 -0.02169 2 H(1) -0.00009 -0.42181 -0.15051 -0.14070 3 H(1) -0.00005 -0.22005 -0.07852 -0.07340 4 H(1) 0.00068 3.04488 1.08649 1.01566 5 C(13) -0.00043 -0.48321 -0.17242 -0.16118 6 H(1) -0.00043 -1.90327 -0.67914 -0.63486 7 C(13) 0.01338 15.04365 5.36795 5.01802 8 H(1) 0.00051 2.30041 0.82084 0.76733 9 C(13) 0.08481 95.33912 34.01937 31.80171 10 H(1) -0.02666 -119.17793 -42.52565 -39.75348 11 H(1) -0.00642 -28.68052 -10.23392 -9.56679 12 C(13) -0.00745 -8.37269 -2.98758 -2.79283 13 H(1) 0.02048 91.53639 32.66246 30.53325 14 H(1) 0.00208 9.31721 3.32461 3.10789 15 H(1) 0.00436 19.47382 6.94874 6.49577 16 O(17) 0.02170 -13.15559 -4.69424 -4.38823 17 O(17) 0.02099 -12.72342 -4.54003 -4.24408 18 H(1) -0.00009 -0.38085 -0.13590 -0.12704 19 O(17) 0.06574 -39.85203 -14.22019 -13.29321 20 O(17) 0.00192 -1.16494 -0.41568 -0.38858 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001113 0.002226 -0.001113 2 Atom -0.001610 0.001713 -0.000103 3 Atom 0.001353 0.000539 -0.001892 4 Atom -0.000577 0.002860 -0.002283 5 Atom -0.006873 0.031769 -0.024896 6 Atom 0.002337 -0.000891 -0.001446 7 Atom -0.005635 0.004349 0.001286 8 Atom 0.001443 -0.005678 0.004235 9 Atom 0.311282 0.038586 -0.349867 10 Atom -0.005291 0.105958 -0.100667 11 Atom -0.018372 -0.029546 0.047918 12 Atom -0.012976 0.031154 -0.018178 13 Atom -0.000986 0.008198 -0.007212 14 Atom -0.000729 0.008266 -0.007537 15 Atom -0.005713 0.001599 0.004114 16 Atom -0.131394 0.303074 -0.171680 17 Atom -0.401425 1.188256 -0.786831 18 Atom 0.003039 0.000126 -0.003165 19 Atom 0.025094 -0.015961 -0.009133 20 Atom 0.053696 -0.015055 -0.038641 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003584 -0.001952 -0.005576 2 Atom 0.002934 -0.004259 -0.004961 3 Atom 0.002760 -0.001928 -0.001411 4 Atom 0.002875 -0.001216 -0.001253 5 Atom -0.018620 -0.001936 0.015684 6 Atom 0.002995 0.004745 0.003516 7 Atom 0.001232 0.009459 -0.005308 8 Atom -0.001164 0.009054 0.001388 9 Atom -0.536010 -0.124698 0.098806 10 Atom -0.146531 -0.031062 0.054303 11 Atom -0.020566 -0.012384 -0.004697 12 Atom -0.011611 -0.001288 -0.006498 13 Atom -0.004057 -0.000925 -0.002894 14 Atom 0.008672 0.000997 0.002356 15 Atom 0.002787 -0.004262 -0.010029 16 Atom -0.048701 -0.034832 -0.008788 17 Atom -0.932390 -0.100147 0.245898 18 Atom -0.001027 0.001945 -0.000393 19 Atom -0.043109 -0.072286 0.037884 20 Atom 0.033361 0.013276 0.002350 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0054 -0.722 -0.258 -0.241 -0.1952 0.6381 0.7448 1 C(13) Bbb -0.0028 -0.371 -0.132 -0.124 0.8951 -0.1944 0.4012 Bcc 0.0081 1.093 0.390 0.365 0.4008 0.7450 -0.5332 Baa -0.0054 -2.899 -1.034 -0.967 0.6258 0.2548 0.7372 2 H(1) Bbb -0.0029 -1.568 -0.560 -0.523 -0.6360 0.7138 0.2933 Bcc 0.0084 4.467 1.594 1.490 0.4515 0.6524 -0.6087 Baa -0.0028 -1.493 -0.533 -0.498 0.3761 0.0793 0.9232 3 H(1) Bbb -0.0018 -0.966 -0.345 -0.322 -0.5866 0.7916 0.1709 Bcc 0.0046 2.459 0.878 0.820 0.7173 0.6058 -0.3443 Baa -0.0029 -1.565 -0.559 -0.522 0.5366 -0.0847 0.8396 4 H(1) Bbb -0.0020 -1.044 -0.373 -0.348 0.6852 -0.5370 -0.4921 Bcc 0.0049 2.609 0.931 0.870 0.4925 0.8393 -0.2302 Baa -0.0294 -3.945 -1.408 -1.316 -0.1589 -0.2904 0.9436 5 C(13) Bbb -0.0133 -1.791 -0.639 -0.597 0.9231 0.2953 0.2463 Bcc 0.0427 5.736 2.047 1.913 -0.3502 0.9102 0.2211 Baa -0.0053 -2.806 -1.001 -0.936 -0.3505 -0.4296 0.8322 6 H(1) Bbb -0.0026 -1.384 -0.494 -0.462 -0.6115 0.7780 0.1441 Bcc 0.0079 4.190 1.495 1.398 0.7094 0.4584 0.5354 Baa -0.0132 -1.773 -0.633 -0.592 0.7735 -0.2324 -0.5896 7 C(13) Bbb 0.0028 0.379 0.135 0.126 0.5013 0.7936 0.3448 Bcc 0.0104 1.395 0.498 0.465 0.3878 -0.5623 0.7304 Baa -0.0078 -4.171 -1.488 -1.391 0.5759 0.6418 -0.5065 8 H(1) Bbb -0.0042 -2.234 -0.797 -0.745 -0.4963 0.7667 0.4072 Bcc 0.0120 6.405 2.285 2.136 0.6497 0.0169 0.7600 Baa -0.3785 -50.793 -18.124 -16.943 0.5667 0.7864 -0.2458 9 C(13) Bbb -0.3725 -49.984 -17.836 -16.673 0.2618 0.1110 0.9587 Bcc 0.7510 100.778 35.960 33.616 0.7812 -0.6076 -0.1430 Baa -0.1157 -61.731 -22.027 -20.591 -0.3064 -0.4127 0.8578 10 H(1) Bbb -0.1035 -55.233 -19.709 -18.424 0.7735 0.4174 0.4771 Bcc 0.2192 116.964 41.736 39.015 -0.5549 0.8096 0.1913 Baa -0.0466 -24.877 -8.877 -8.298 0.6180 0.7770 0.1196 11 H(1) Bbb -0.0035 -1.891 -0.675 -0.631 0.7667 -0.6293 0.1271 Bcc 0.0502 26.768 9.551 8.929 -0.1740 -0.0131 0.9847 Baa -0.0205 -2.754 -0.983 -0.919 0.4749 0.2140 0.8536 12 C(13) Bbb -0.0142 -1.903 -0.679 -0.635 0.8488 0.1445 -0.5085 Bcc 0.0347 4.657 1.662 1.553 -0.2322 0.9661 -0.1130 Baa -0.0082 -4.355 -1.554 -1.453 0.2504 0.2285 0.9408 13 H(1) Bbb -0.0019 -1.016 -0.363 -0.339 0.9098 0.2767 -0.3094 Bcc 0.0101 5.371 1.916 1.792 -0.3310 0.9334 -0.1386 Baa -0.0079 -4.219 -1.506 -1.407 0.1027 -0.1971 0.9750 14 H(1) Bbb -0.0059 -3.163 -1.129 -1.055 0.8517 -0.4890 -0.1885 Bcc 0.0138 7.383 2.634 2.463 0.5139 0.8497 0.1176 Baa -0.0078 -4.183 -1.493 -1.395 0.6207 0.4775 0.6219 15 H(1) Bbb -0.0064 -3.414 -1.218 -1.139 0.7448 -0.6071 -0.2772 Bcc 0.0142 7.597 2.711 2.534 -0.2452 -0.6352 0.7324 Baa -0.1939 14.031 5.006 4.680 0.5247 0.0664 0.8487 16 O(17) Bbb -0.1146 8.293 2.959 2.766 0.8443 0.0873 -0.5288 Bcc 0.3085 -22.324 -7.966 -7.446 -0.1092 0.9940 -0.0103 Baa -0.8382 60.654 21.643 20.232 0.7792 0.4155 -0.4692 17 O(17) Bbb -0.8093 58.559 20.895 19.533 0.4687 0.1109 0.8764 Bcc 1.6475 -119.213 -42.538 -39.765 -0.4161 0.9028 0.1083 Baa -0.0037 -1.988 -0.709 -0.663 -0.2726 0.0255 0.9618 18 H(1) Bbb -0.0002 -0.101 -0.036 -0.034 0.2741 0.9603 0.0523 Bcc 0.0039 2.089 0.745 0.697 0.9222 -0.2779 0.2688 Baa -0.0666 4.820 1.720 1.608 0.5853 -0.1033 0.8042 19 O(17) Bbb -0.0420 3.041 1.085 1.014 0.3950 0.9025 -0.1715 Bcc 0.1086 -7.861 -2.805 -2.622 0.7081 -0.4180 -0.5691 Baa -0.0409 2.959 1.056 0.987 -0.1925 0.1605 0.9681 20 O(17) Bbb -0.0280 2.022 0.722 0.675 -0.3383 0.9152 -0.2190 Bcc 0.0688 -4.981 -1.777 -1.662 0.9211 0.3697 0.1219 --------------------------------------------------------------------------------- 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 0.000052573 0.000652410 -0.000896603 2 1 -0.001616273 -0.000443524 -0.003110476 3 1 0.003505156 0.000096754 -0.001241876 4 1 -0.000887746 0.004056686 0.000268909 5 6 0.007189491 0.001457676 -0.001790562 6 1 0.001289046 0.001640445 0.002826390 7 6 -0.004420859 -0.001042321 0.002901153 8 1 0.000618971 -0.001314010 0.002906389 9 6 -0.003873183 0.002107040 -0.000630983 10 1 0.004624913 -0.011693894 -0.002841060 11 1 0.000596122 -0.000311991 -0.003795799 12 6 0.000158634 -0.000213795 -0.000066919 13 1 0.002680731 -0.003753613 0.000018115 14 1 -0.003214064 -0.001832976 -0.002071285 15 1 -0.001361488 -0.000589565 0.003842915 16 8 0.000790490 0.005292309 0.013646215 17 8 -0.015034183 0.007302455 -0.007027721 18 1 0.006790193 -0.009443358 0.002421214 19 8 -0.005646124 -0.008413016 -0.012292801 20 8 0.007757601 0.016446287 0.006934783 ------------------------------------------------------------------- Cartesian Forces: Max 0.016446287 RMS 0.005367042 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018617778 RMS 0.004063537 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.23170 0.00134 0.00231 0.00276 0.00333 Eigenvalues --- 0.01018 0.01190 0.02291 0.02920 0.03853 Eigenvalues --- 0.04257 0.04453 0.04664 0.05355 0.05576 Eigenvalues --- 0.05651 0.06457 0.06844 0.07720 0.09913 Eigenvalues --- 0.10996 0.11862 0.12271 0.13264 0.14077 Eigenvalues --- 0.14495 0.15033 0.15254 0.16744 0.18295 Eigenvalues --- 0.19576 0.21485 0.22351 0.23498 0.25257 Eigenvalues --- 0.26280 0.28394 0.29067 0.30244 0.30715 Eigenvalues --- 0.31718 0.32658 0.32968 0.33253 0.33499 Eigenvalues --- 0.33540 0.33687 0.33778 0.34127 0.38333 Eigenvalues --- 0.46922 0.48761 0.61825 1.13171 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.92313 0.16395 0.11778 0.11267 0.11021 A18 D21 D25 D9 D2 1 -0.07697 0.06546 -0.06248 0.05748 -0.05691 RFO step: Lambda0=3.561846625D-04 Lambda=-4.48600479D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03407717 RMS(Int)= 0.00109509 Iteration 2 RMS(Cart)= 0.00107690 RMS(Int)= 0.00003230 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00003228 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06518 -0.00341 0.00000 -0.01001 -0.01001 2.05517 R2 2.06701 -0.00369 0.00000 -0.01108 -0.01108 2.05593 R3 2.06935 -0.00414 0.00000 -0.01192 -0.01192 2.05743 R4 2.87938 -0.00660 0.00000 -0.01705 -0.01705 2.86233 R5 2.06817 -0.00342 0.00000 -0.01007 -0.01007 2.05810 R6 2.95814 -0.00823 0.00000 -0.02026 -0.02026 2.93788 R7 2.71384 -0.01037 0.00000 -0.03087 -0.03087 2.68297 R8 2.07417 -0.00321 0.00000 -0.00714 -0.00714 2.06703 R9 2.86052 -0.00715 0.00000 -0.01790 -0.01790 2.84262 R10 2.71454 -0.00932 0.00000 -0.02843 -0.02843 2.68612 R11 2.06610 -0.00382 0.00000 -0.01008 -0.01008 2.05602 R12 2.84970 -0.00679 0.00000 -0.01490 -0.01490 2.83480 R13 2.19237 -0.01289 0.00000 0.02017 0.02017 2.21253 R14 2.08326 -0.00451 0.00000 -0.01401 -0.01401 2.06924 R15 2.06935 -0.00422 0.00000 -0.01243 -0.01243 2.05692 R16 2.07187 -0.00404 0.00000 -0.01151 -0.01151 2.06036 R17 2.68918 -0.01498 0.00000 -0.06600 -0.06600 2.62319 R18 1.84121 -0.01187 0.00000 -0.02407 -0.02407 1.81714 R19 2.77148 -0.01862 0.00000 -0.07716 -0.07716 2.69432 A1 1.89658 0.00066 0.00000 0.00067 0.00065 1.89723 A2 1.88906 0.00071 0.00000 0.00298 0.00298 1.89204 A3 1.95946 -0.00121 0.00000 -0.00609 -0.00609 1.95337 A4 1.89941 0.00041 0.00000 0.00160 0.00160 1.90101 A5 1.91308 -0.00033 0.00000 -0.00170 -0.00170 1.91138 A6 1.90527 -0.00018 0.00000 0.00279 0.00279 1.90806 A7 1.92138 0.00071 0.00000 0.00151 0.00146 1.92284 A8 2.00848 -0.00185 0.00000 -0.01520 -0.01523 1.99325 A9 1.98984 0.00026 0.00000 0.00260 0.00253 1.99237 A10 1.89325 0.00034 0.00000 0.00214 0.00212 1.89537 A11 1.78585 0.00006 0.00000 0.01262 0.01260 1.79845 A12 1.84964 0.00070 0.00000 -0.00050 -0.00052 1.84912 A13 1.88168 0.00017 0.00000 -0.00354 -0.00361 1.87806 A14 1.96876 -0.00182 0.00000 -0.01464 -0.01468 1.95408 A15 1.94993 0.00087 0.00000 0.00418 0.00423 1.95416 A16 1.92121 0.00071 0.00000 -0.00129 -0.00140 1.91981 A17 1.90124 0.00003 0.00000 0.00519 0.00518 1.90642 A18 1.84042 0.00008 0.00000 0.01085 0.01087 1.85129 A19 1.97601 0.00007 0.00000 -0.00731 -0.00740 1.96860 A20 2.06738 -0.00090 0.00000 -0.00935 -0.00945 2.05793 A21 2.01404 0.00088 0.00000 0.00046 0.00031 2.01435 A22 1.92488 -0.00113 0.00000 -0.00326 -0.00327 1.92161 A23 1.94552 -0.00016 0.00000 0.00075 0.00075 1.94627 A24 1.94876 -0.00090 0.00000 -0.00789 -0.00790 1.94086 A25 1.87477 0.00078 0.00000 0.00527 0.00527 1.88004 A26 1.87515 0.00087 0.00000 0.00391 0.00389 1.87904 A27 1.89178 0.00065 0.00000 0.00189 0.00189 1.89367 A28 1.89965 -0.00203 0.00000 0.00443 0.00443 1.90408 A29 1.75351 -0.00012 0.00000 0.00887 0.00887 1.76238 A30 1.87268 -0.00317 0.00000 0.00806 0.00806 1.88074 A31 1.74352 -0.00071 0.00000 0.02161 0.02161 1.76514 D1 -3.13647 0.00043 0.00000 0.01669 0.01668 -3.11979 D2 -0.99088 0.00008 0.00000 0.00950 0.00950 -0.98138 D3 1.15167 -0.00027 0.00000 -0.00162 -0.00163 1.15004 D4 -1.02694 0.00024 0.00000 0.01235 0.01235 -1.01458 D5 1.11865 -0.00010 0.00000 0.00516 0.00517 1.12382 D6 -3.02198 -0.00045 0.00000 -0.00596 -0.00596 -3.02793 D7 1.05198 0.00044 0.00000 0.01496 0.01496 1.06694 D8 -3.08561 0.00009 0.00000 0.00777 0.00777 -3.07784 D9 -0.94306 -0.00026 0.00000 -0.00335 -0.00335 -0.94641 D10 -2.89022 -0.00049 0.00000 -0.01459 -0.01456 -2.90477 D11 1.26803 -0.00035 0.00000 -0.00118 -0.00119 1.26684 D12 -0.80174 0.00017 0.00000 -0.00799 -0.00797 -0.80972 D13 -0.72968 -0.00061 0.00000 -0.02180 -0.02177 -0.75145 D14 -2.85462 -0.00048 0.00000 -0.00838 -0.00840 -2.86302 D15 1.35879 0.00005 0.00000 -0.01519 -0.01519 1.34360 D16 1.17710 -0.00009 0.00000 -0.00681 -0.00680 1.17030 D17 -0.94784 0.00005 0.00000 0.00661 0.00657 -0.94127 D18 -3.01761 0.00058 0.00000 -0.00020 -0.00022 -3.01783 D19 -1.01129 0.00099 0.00000 0.02205 0.02209 -0.98921 D20 -3.08518 -0.00003 0.00000 0.01102 0.01101 -3.07417 D21 1.21575 -0.00068 0.00000 0.00370 0.00368 1.21943 D22 -1.41996 -0.00010 0.00000 -0.02995 -0.02988 -1.44984 D23 2.42416 -0.00055 0.00000 -0.00872 -0.00873 2.41544 D24 2.76078 0.00040 0.00000 -0.01469 -0.01467 2.74611 D25 0.32172 -0.00005 0.00000 0.00653 0.00649 0.32821 D26 0.71265 -0.00004 0.00000 -0.02617 -0.02615 0.68650 D27 -1.72641 -0.00048 0.00000 -0.00494 -0.00500 -1.73141 D28 -1.07015 -0.00072 0.00000 0.00350 0.00351 -1.06663 D29 1.00676 0.00005 0.00000 0.00502 0.00501 1.01177 D30 3.06835 0.00094 0.00000 0.01192 0.01192 3.08027 D31 1.16182 -0.00008 0.00000 -0.01891 -0.01891 1.14291 D32 -3.04043 0.00006 0.00000 -0.01397 -0.01398 -3.05441 D33 -0.92168 0.00015 0.00000 -0.01655 -0.01656 -0.93824 D34 -1.26248 -0.00020 0.00000 0.00589 0.00591 -1.25657 D35 0.81846 -0.00006 0.00000 0.01083 0.01084 0.82930 D36 2.93721 0.00003 0.00000 0.00825 0.00826 2.94547 D37 -0.90478 0.00043 0.00000 0.01310 0.01310 -0.89168 D38 -2.09600 0.00067 0.00000 0.11123 0.11123 -1.98476 Item Value Threshold Converged? Maximum Force 0.018618 0.000450 NO RMS Force 0.004064 0.000300 NO Maximum Displacement 0.142042 0.001800 NO RMS Displacement 0.034101 0.001200 NO Predicted change in Energy=-2.140841D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327016 -1.868766 0.904104 2 1 0 0.270687 -1.472626 1.721774 3 1 0 -1.377496 -1.815333 1.182079 4 1 0 -0.054446 -2.911956 0.753022 5 6 0 -0.104437 -1.101165 -0.382561 6 1 0 -0.731761 -1.506704 -1.175114 7 6 0 -0.374462 0.425631 -0.268777 8 1 0 -0.423183 0.829554 -1.284120 9 6 0 0.699627 1.130055 0.514092 10 1 0 1.687930 0.222722 0.343096 11 1 0 0.546158 1.068975 1.589481 12 6 0 1.182558 2.456703 0.007032 13 1 0 0.376800 3.196196 0.061095 14 1 0 2.015885 2.830923 0.598895 15 1 0 1.500244 2.389149 -1.033763 16 8 0 1.205728 -1.226973 -0.914892 17 8 0 2.125636 -0.820614 0.041950 18 1 0 -3.124025 0.901006 -0.651114 19 8 0 -1.596157 0.700836 0.403675 20 8 0 -2.651880 0.116953 -0.356167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087547 0.000000 3 H 1.087950 1.767830 0.000000 4 H 1.088745 1.765181 1.771196 0.000000 5 C 1.514681 2.169545 2.139816 2.137993 0.000000 6 H 2.148966 3.065619 2.463450 2.480161 1.089100 7 C 2.577238 2.825223 2.851838 3.505135 1.554659 8 H 3.475414 3.849271 3.740091 4.276075 2.154549 9 C 3.193592 2.901109 3.665509 4.118685 2.535517 10 H 2.957880 2.604522 3.775499 3.609726 2.343466 11 H 3.140461 2.559906 3.490795 4.111959 3.003619 12 C 4.668322 4.383089 5.117118 5.559603 3.803493 13 H 5.182650 4.956512 5.426747 6.162326 4.346921 14 H 5.260172 4.777772 5.782978 6.106610 4.573875 15 H 5.022355 4.900827 5.555989 5.806151 3.896326 16 O 2.463726 2.808318 3.378831 2.684985 1.419767 17 O 2.803111 2.586071 3.815927 3.103562 2.287388 18 H 4.232446 4.773761 3.713415 5.092405 3.633004 19 O 2.909296 3.153795 2.642883 3.943499 2.467914 20 O 3.307016 3.922499 2.779206 4.141408 2.823822 6 7 8 9 10 6 H 0.000000 7 C 2.164031 0.000000 8 H 2.359069 1.093824 0.000000 9 C 3.443078 1.504249 2.141161 0.000000 10 H 3.339278 2.160791 2.733656 1.352492 0.000000 11 H 3.988758 2.171302 3.042126 1.088001 1.890308 12 C 4.557487 2.574031 2.625470 1.500109 2.314954 13 H 4.987423 2.889505 2.837353 2.139711 3.261922 14 H 5.432465 3.500292 3.674273 2.152366 2.641155 15 H 4.492160 2.820484 2.488893 2.149921 2.573786 16 O 1.974798 2.376040 2.649336 2.802447 1.979057 17 O 3.180673 2.810724 3.313306 2.462017 1.170822 18 H 3.434322 2.816427 2.774950 4.003809 4.960184 19 O 2.848331 1.421431 2.059390 2.338172 3.319260 20 O 2.644578 2.299903 2.517139 3.607815 4.397057 11 12 13 14 15 11 H 0.000000 12 C 2.198849 0.000000 13 H 2.624827 1.094997 0.000000 14 H 2.499164 1.088475 1.763308 0.000000 15 H 3.087807 1.090295 1.764133 1.768226 0.000000 16 O 3.460967 3.797361 4.604790 4.406180 3.630043 17 O 2.908634 3.410487 4.381045 3.695396 3.442507 18 H 4.303338 4.626014 4.246282 5.630788 4.872869 19 O 2.476121 3.310838 3.199490 4.197884 3.808455 20 O 3.862556 4.506580 4.339211 5.483230 4.781438 16 17 18 19 20 16 O 0.000000 17 O 1.388130 0.000000 18 H 4.831628 5.568056 0.000000 19 O 3.647687 4.037003 1.867359 0.000000 20 O 4.123039 4.884894 0.961589 1.425774 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 -0.332276 -1.867644 0.905783 2 1 0 0.258764 -1.468839 1.726993 3 1 0 -1.384997 -1.813051 1.174914 4 1 0 -0.058711 -2.911399 0.760508 5 6 0 -0.098932 -1.104480 -0.381613 6 1 0 -0.719801 -1.512594 -1.177919 7 6 0 -0.369533 0.422749 -0.275261 8 1 0 -0.409798 0.823217 -1.292343 9 6 0 0.698235 1.129622 0.514021 10 1 0 1.687703 0.221511 0.354264 11 1 0 0.535900 1.072240 1.588312 12 6 0 1.185629 2.454436 0.006437 13 1 0 0.379623 3.194271 0.051341 14 1 0 2.014140 2.830503 0.603865 15 1 0 1.511860 2.383269 -1.031470 16 8 0 1.215544 -1.232368 -0.902704 17 8 0 2.127634 -0.822934 0.060291 18 1 0 -3.115745 0.897373 -0.681849 19 8 0 -1.596661 0.700492 0.386163 20 8 0 -2.646226 0.114235 -0.380353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8283588 1.4658053 0.9545605 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 515.1291818438 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 = 515.1169504529 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.27D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts40.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000165 0.000757 0.000092 Ang= -0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 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) = -497.816632390 A.U. after 15 cycles NFock= 15 Conv=0.97D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 0.000063083 -0.000036964 0.000104561 2 1 -0.000064126 0.000029559 0.000010405 3 1 -0.000010454 -0.000024775 -0.000030105 4 1 0.000037660 -0.000020231 0.000018184 5 6 -0.000417589 -0.000169674 -0.000185376 6 1 -0.000159378 0.000001745 0.000104673 7 6 0.000090182 0.000328177 0.000096259 8 1 0.000051779 0.000067305 -0.000028556 9 6 -0.000025241 0.000163442 0.000089250 10 1 0.000210134 0.000095824 0.000035786 11 1 -0.000180205 0.000169819 -0.000008609 12 6 -0.000152988 0.000189486 0.000024709 13 1 -0.000001350 0.000048137 -0.000041895 14 1 0.000026141 0.000004992 0.000015405 15 1 0.000034873 -0.000019255 -0.000012484 16 8 -0.000384774 -0.000163931 -0.000854322 17 8 0.001254013 -0.000445257 0.000621279 18 1 -0.000222711 0.000324103 -0.000425553 19 8 0.001390375 0.000496410 0.001106368 20 8 -0.001539424 -0.001038912 -0.000639980 ------------------------------------------------------------------- Cartesian Forces: Max 0.001539424 RMS 0.000434163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002263623 RMS 0.000498443 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.22956 -0.00036 0.00149 0.00231 0.00281 Eigenvalues --- 0.01008 0.01168 0.02240 0.02919 0.03845 Eigenvalues --- 0.04257 0.04451 0.04663 0.05355 0.05574 Eigenvalues --- 0.05650 0.06457 0.06843 0.07728 0.09910 Eigenvalues --- 0.10995 0.11861 0.12270 0.13264 0.14077 Eigenvalues --- 0.14498 0.15040 0.15265 0.16986 0.18300 Eigenvalues --- 0.19582 0.21482 0.22466 0.23559 0.25338 Eigenvalues --- 0.26632 0.28395 0.29125 0.30239 0.30722 Eigenvalues --- 0.31716 0.32651 0.32966 0.33254 0.33502 Eigenvalues --- 0.33540 0.33697 0.33778 0.34125 0.38812 Eigenvalues --- 0.46971 0.48831 0.61830 1.13998 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.92516 -0.15841 -0.11698 -0.11076 -0.10912 A18 D21 D25 D9 D2 1 0.07613 -0.06474 0.06212 -0.05715 0.05627 RFO step: Lambda0=5.572211699D-06 Lambda=-7.31668873D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06190625 RMS(Int)= 0.07605164 Iteration 2 RMS(Cart)= 0.03396058 RMS(Int)= 0.05472057 Iteration 3 RMS(Cart)= 0.03420019 RMS(Int)= 0.03347739 Iteration 4 RMS(Cart)= 0.03463568 RMS(Int)= 0.01249704 Iteration 5 RMS(Cart)= 0.02013553 RMS(Int)= 0.00117144 Iteration 6 RMS(Cart)= 0.00109884 RMS(Int)= 0.00005403 Iteration 7 RMS(Cart)= 0.00000241 RMS(Int)= 0.00005401 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05517 -0.00002 0.00000 -0.00126 -0.00126 2.05391 R2 2.05593 0.00000 0.00000 -0.00074 -0.00074 2.05519 R3 2.05743 0.00003 0.00000 -0.00042 -0.00042 2.05701 R4 2.86233 0.00011 0.00000 0.00157 0.00157 2.86390 R5 2.05810 0.00002 0.00000 -0.00181 -0.00181 2.05629 R6 2.93788 0.00083 0.00000 0.00031 0.00031 2.93819 R7 2.68297 0.00112 0.00000 0.00054 0.00054 2.68351 R8 2.06703 0.00005 0.00000 0.00314 0.00314 2.07016 R9 2.84262 0.00008 0.00000 0.00169 0.00169 2.84430 R10 2.68612 0.00030 0.00000 0.01017 0.01017 2.69628 R11 2.05602 0.00001 0.00000 -0.00056 -0.00056 2.05546 R12 2.83480 0.00017 0.00000 0.00294 0.00294 2.83774 R13 2.21253 0.00002 0.00000 0.00870 0.00870 2.22123 R14 2.06924 0.00003 0.00000 -0.00065 -0.00065 2.06859 R15 2.05692 0.00003 0.00000 -0.00083 -0.00083 2.05609 R16 2.06036 0.00002 0.00000 0.00020 0.00020 2.06056 R17 2.62319 0.00132 0.00000 0.00994 0.00994 2.63313 R18 1.81714 0.00050 0.00000 0.00683 0.00683 1.82397 R19 2.69432 0.00217 0.00000 -0.00163 -0.00163 2.69269 A1 1.89723 -0.00001 0.00000 -0.00424 -0.00424 1.89300 A2 1.89204 0.00000 0.00000 0.00108 0.00108 1.89312 A3 1.95337 0.00002 0.00000 0.00537 0.00537 1.95874 A4 1.90101 0.00000 0.00000 0.00031 0.00031 1.90132 A5 1.91138 -0.00003 0.00000 -0.00131 -0.00131 1.91007 A6 1.90806 0.00002 0.00000 -0.00129 -0.00130 1.90676 A7 1.92284 0.00027 0.00000 -0.00371 -0.00373 1.91911 A8 1.99325 -0.00021 0.00000 -0.00789 -0.00792 1.98533 A9 1.99237 -0.00048 0.00000 0.00058 0.00053 1.99290 A10 1.89537 -0.00043 0.00000 0.00271 0.00269 1.89806 A11 1.79845 -0.00025 0.00000 0.01503 0.01503 1.81348 A12 1.84912 0.00111 0.00000 -0.00429 -0.00432 1.84481 A13 1.87806 -0.00029 0.00000 -0.00281 -0.00286 1.87521 A14 1.95408 0.00126 0.00000 -0.00005 -0.00007 1.95401 A15 1.95416 -0.00043 0.00000 0.00329 0.00329 1.95745 A16 1.91981 -0.00029 0.00000 -0.01186 -0.01187 1.90794 A17 1.90642 0.00020 0.00000 0.00963 0.00963 1.91606 A18 1.85129 -0.00046 0.00000 0.00183 0.00183 1.85312 A19 1.96860 -0.00002 0.00000 -0.00980 -0.01009 1.95851 A20 2.05793 -0.00007 0.00000 -0.00841 -0.00865 2.04928 A21 2.01435 -0.00001 0.00000 -0.00845 -0.00875 2.00560 A22 1.92161 0.00009 0.00000 0.00034 0.00034 1.92195 A23 1.94627 -0.00002 0.00000 0.00013 0.00013 1.94640 A24 1.94086 -0.00003 0.00000 -0.00217 -0.00217 1.93869 A25 1.88004 -0.00001 0.00000 0.00257 0.00257 1.88260 A26 1.87904 -0.00002 0.00000 0.00115 0.00115 1.88019 A27 1.89367 -0.00001 0.00000 -0.00186 -0.00186 1.89181 A28 1.90408 0.00226 0.00000 -0.00183 -0.00183 1.90225 A29 1.76238 0.00043 0.00000 -0.00594 -0.00594 1.75644 A30 1.88074 0.00040 0.00000 0.03878 0.03878 1.91952 A31 1.76514 0.00030 0.00000 0.03663 0.03663 1.80177 D1 -3.11979 0.00007 0.00000 0.12283 0.12282 -2.99697 D2 -0.98138 -0.00044 0.00000 0.11784 0.11785 -0.86353 D3 1.15004 0.00050 0.00000 0.10605 0.10606 1.25610 D4 -1.01458 0.00005 0.00000 0.12010 0.12008 -0.89450 D5 1.12382 -0.00046 0.00000 0.11511 0.11512 1.23894 D6 -3.02793 0.00049 0.00000 0.10332 0.10332 -2.92462 D7 1.06694 0.00004 0.00000 0.11891 0.11890 1.18584 D8 -3.07784 -0.00046 0.00000 0.11392 0.11393 -2.96391 D9 -0.94641 0.00048 0.00000 0.10213 0.10213 -0.84428 D10 -2.90477 0.00010 0.00000 -0.02304 -0.02302 -2.92779 D11 1.26684 -0.00012 0.00000 -0.00645 -0.00643 1.26041 D12 -0.80972 -0.00010 0.00000 -0.01101 -0.01099 -0.82071 D13 -0.75145 -0.00002 0.00000 -0.03132 -0.03132 -0.78278 D14 -2.86302 -0.00024 0.00000 -0.01473 -0.01474 -2.87776 D15 1.34360 -0.00022 0.00000 -0.01929 -0.01930 1.32430 D16 1.17030 0.00002 0.00000 -0.01504 -0.01505 1.15525 D17 -0.94127 -0.00020 0.00000 0.00154 0.00153 -0.93974 D18 -3.01783 -0.00018 0.00000 -0.00301 -0.00303 -3.02086 D19 -0.98921 0.00047 0.00000 0.04632 0.04634 -0.94287 D20 -3.07417 0.00056 0.00000 0.04081 0.04079 -3.03338 D21 1.21943 0.00072 0.00000 0.03319 0.03319 1.25263 D22 -1.44984 0.00001 0.00000 -0.08819 -0.08813 -1.53798 D23 2.41544 0.00015 0.00000 -0.05116 -0.05118 2.36425 D24 2.74611 -0.00025 0.00000 -0.07668 -0.07665 2.66946 D25 0.32821 -0.00011 0.00000 -0.03965 -0.03970 0.28850 D26 0.68650 -0.00008 0.00000 -0.08295 -0.08290 0.60360 D27 -1.73141 0.00006 0.00000 -0.04592 -0.04595 -1.77736 D28 -1.06663 0.00052 0.00000 0.04288 0.04287 -1.02377 D29 1.01177 0.00002 0.00000 0.04774 0.04776 1.05953 D30 3.08027 -0.00047 0.00000 0.03976 0.03976 3.12002 D31 1.14291 -0.00010 0.00000 -0.05960 -0.05958 1.08334 D32 -3.05441 -0.00007 0.00000 -0.05608 -0.05605 -3.11046 D33 -0.93824 -0.00011 0.00000 -0.05988 -0.05985 -0.99809 D34 -1.25657 0.00005 0.00000 -0.02108 -0.02111 -1.27768 D35 0.82930 0.00008 0.00000 -0.01755 -0.01758 0.81171 D36 2.94547 0.00004 0.00000 -0.02136 -0.02138 2.92408 D37 -0.89168 -0.00029 0.00000 0.00013 0.00013 -0.89156 D38 -1.98476 0.00042 0.00000 0.91122 0.91122 -1.07354 Item Value Threshold Converged? Maximum Force 0.002264 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.718896 0.001800 NO RMS Displacement 0.145897 0.001200 NO Predicted change in Energy=-7.046653D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326992 -1.857023 0.891978 2 1 0 0.224210 -1.420608 1.720852 3 1 0 -1.379518 -1.899171 1.162523 4 1 0 0.037227 -2.870095 0.731019 5 6 0 -0.166423 -1.059315 -0.386556 6 1 0 -0.843249 -1.439553 -1.149039 7 6 0 -0.418407 0.464715 -0.209611 8 1 0 -0.495416 0.903181 -1.210560 9 6 0 0.698529 1.136106 0.543474 10 1 0 1.673169 0.191547 0.344847 11 1 0 0.542259 1.110932 1.619600 12 6 0 1.204553 2.444706 0.008210 13 1 0 0.404415 3.191613 0.021420 14 1 0 2.029082 2.828240 0.605600 15 1 0 1.545314 2.341400 -1.022413 16 8 0 1.117153 -1.169757 -0.983864 17 8 0 2.086784 -0.839476 -0.039261 18 1 0 -2.743602 0.604641 -0.986922 19 8 0 -1.610878 0.730911 0.527237 20 8 0 -2.731822 0.151569 -0.134746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086883 0.000000 3 H 1.087558 1.764284 0.000000 4 H 1.088521 1.765147 1.770891 0.000000 5 C 1.515509 2.173544 2.139299 2.137609 0.000000 6 H 2.146288 3.062042 2.417054 2.521172 1.088143 7 C 2.571443 2.773822 2.897316 3.494759 1.554822 8 H 3.473868 3.809335 3.777080 4.276804 2.153743 9 C 3.183075 2.854467 3.730202 4.064744 2.536330 10 H 2.914899 2.567473 3.789274 3.492719 2.341731 11 H 3.177072 2.553449 3.600398 4.110135 3.039220 12 C 4.650973 4.339916 5.184508 5.489282 3.783329 13 H 5.175090 4.918651 5.513675 6.114136 4.308444 14 H 5.252122 4.749112 5.854668 6.037734 4.573587 15 H 4.979677 4.839786 5.595626 5.701625 3.859951 16 O 2.465090 2.859329 3.372297 2.645413 1.420050 17 O 2.780093 2.627717 3.818702 2.986206 2.290389 18 H 3.928111 4.499065 3.570702 4.770547 3.125866 19 O 2.911838 3.069413 2.715593 3.965479 2.475152 20 O 3.297243 3.827938 2.777979 4.188990 2.847968 6 7 8 9 10 6 H 0.000000 7 C 2.165468 0.000000 8 H 2.369215 1.095483 0.000000 9 C 3.446114 1.505141 2.134571 0.000000 10 H 3.350306 2.180994 2.761970 1.371703 0.000000 11 H 4.011230 2.164829 3.021545 1.087704 1.936290 12 C 4.540946 2.569399 2.598383 1.501666 2.325866 13 H 4.937038 2.857689 2.750344 2.141063 3.273337 14 H 5.435357 3.498718 3.657510 2.153497 2.673352 15 H 4.474023 2.835278 2.503688 2.149833 2.551003 16 O 1.985762 2.372533 2.636066 2.797323 1.981862 17 O 3.190108 2.829473 3.328146 2.483900 1.175426 18 H 2.795774 2.455671 2.278920 3.804317 4.631644 19 O 2.847819 1.426812 2.072165 2.344740 3.333038 20 O 2.669675 2.335712 2.593030 3.632713 4.431203 11 12 13 14 15 11 H 0.000000 12 C 2.194120 0.000000 13 H 2.627244 1.094653 0.000000 14 H 2.487567 1.088035 1.764327 0.000000 15 H 3.082273 1.090402 1.764682 1.766769 0.000000 16 O 3.508571 3.749159 4.532124 4.397953 3.537377 17 O 2.990229 3.400947 4.368493 3.724422 3.373093 18 H 4.224591 4.468115 4.197522 5.500821 4.627352 19 O 2.444109 3.336635 3.220607 4.201695 3.867382 20 O 3.836367 4.557846 4.370611 5.511705 4.886431 16 17 18 19 20 16 O 0.000000 17 O 1.393393 0.000000 18 H 4.248991 5.129928 0.000000 19 O 3.652139 4.057060 1.895175 0.000000 20 O 4.157104 4.920391 0.965203 1.424913 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 -0.464279 -1.827032 0.894625 2 1 0 0.065252 -1.401599 1.743105 3 1 0 -1.531079 -1.796281 1.103848 4 1 0 -0.156317 -2.864892 0.781115 5 6 0 -0.180871 -1.078185 -0.392105 6 1 0 -0.835802 -1.437894 -1.183137 7 6 0 -0.345581 0.462981 -0.269020 8 1 0 -0.337458 0.876138 -1.283573 9 6 0 0.766823 1.085734 0.531097 10 1 0 1.689471 0.077466 0.414120 11 1 0 0.548137 1.101484 1.596475 12 6 0 1.384361 2.344531 -0.006562 13 1 0 0.633650 3.139459 -0.059351 14 1 0 2.196085 2.693623 0.628307 15 1 0 1.776140 2.190535 -1.012430 16 8 0 1.125123 -1.284910 -0.909973 17 8 0 2.058243 -0.987827 0.081275 18 1 0 -2.609119 0.723516 -1.184899 19 8 0 -1.558903 0.823524 0.389500 20 8 0 -2.674672 0.295497 -0.322275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8403525 1.4561733 0.9558090 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 515.0544482704 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 = 515.0419360523 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.24D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts40.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999375 0.002422 0.003583 0.035095 Ang= 4.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 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) = -497.813556382 A.U. after 17 cycles NFock= 17 Conv=0.82D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, 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 -0.000522204 -0.000313167 -0.000269328 2 1 0.000478490 -0.000011639 -0.000013093 3 1 -0.000283018 0.000256907 -0.000100448 4 1 0.000002618 -0.000162234 -0.000069256 5 6 0.000806867 0.000623248 0.002451375 6 1 0.000958828 -0.000873456 -0.001277545 7 6 -0.001693599 -0.003591162 0.003692474 8 1 -0.001163020 0.000809068 -0.000885607 9 6 -0.001157868 0.001280254 -0.000102915 10 1 -0.000351895 -0.001061110 -0.000827356 11 1 0.001196941 -0.001346056 0.000169098 12 6 0.000791682 -0.000978528 -0.000353550 13 1 -0.000167278 -0.000038577 0.000181844 14 1 0.000148542 0.000012736 0.000114851 15 1 -0.000084850 0.000209164 -0.000242649 16 8 0.000622527 -0.000442628 0.000817287 17 8 -0.003488530 0.002942885 -0.000136494 18 1 -0.002301514 0.003003045 0.001251215 19 8 0.002256881 0.003608830 -0.002639447 20 8 0.003950400 -0.003927580 -0.001760457 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950400 RMS 0.001584951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007591278 RMS 0.001690618 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.22940 0.00083 0.00230 0.00279 0.00807 Eigenvalues --- 0.01018 0.01170 0.02254 0.02920 0.03846 Eigenvalues --- 0.04257 0.04451 0.04665 0.05355 0.05575 Eigenvalues --- 0.05650 0.06458 0.06845 0.07728 0.09902 Eigenvalues --- 0.10996 0.11861 0.12271 0.13263 0.14077 Eigenvalues --- 0.14497 0.15041 0.15265 0.16986 0.18299 Eigenvalues --- 0.19580 0.21512 0.22481 0.23561 0.25338 Eigenvalues --- 0.26632 0.28394 0.29140 0.30238 0.30725 Eigenvalues --- 0.31716 0.32652 0.32967 0.33254 0.33502 Eigenvalues --- 0.33541 0.33699 0.33778 0.34126 0.38864 Eigenvalues --- 0.46988 0.48831 0.61832 1.14439 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.92531 0.15803 0.11677 0.11085 0.10884 A18 D21 D25 D2 D9 1 -0.07637 0.06378 -0.06123 -0.05740 0.05634 RFO step: Lambda0=2.604809366D-05 Lambda=-4.53584606D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04022978 RMS(Int)= 0.03902452 Iteration 2 RMS(Cart)= 0.03470857 RMS(Int)= 0.01780601 Iteration 3 RMS(Cart)= 0.02816654 RMS(Int)= 0.00239722 Iteration 4 RMS(Cart)= 0.00231999 RMS(Int)= 0.00003036 Iteration 5 RMS(Cart)= 0.00000813 RMS(Int)= 0.00002993 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05391 0.00023 0.00000 0.00100 0.00100 2.05491 R2 2.05519 0.00024 0.00000 0.00069 0.00069 2.05588 R3 2.05701 0.00016 0.00000 0.00051 0.00051 2.05752 R4 2.86390 -0.00022 0.00000 -0.00051 -0.00051 2.86338 R5 2.05629 0.00060 0.00000 0.00193 0.00193 2.05822 R6 2.93819 -0.00129 0.00000 0.00174 0.00174 2.93993 R7 2.68351 -0.00296 0.00000 -0.00124 -0.00124 2.68226 R8 2.07016 0.00121 0.00000 -0.00004 -0.00004 2.07012 R9 2.84430 0.00003 0.00000 -0.00003 -0.00003 2.84427 R10 2.69628 -0.00439 0.00000 -0.01251 -0.01251 2.68377 R11 2.05546 0.00003 0.00000 0.00021 0.00021 2.05567 R12 2.83774 -0.00035 0.00000 -0.00169 -0.00169 2.83605 R13 2.22123 -0.00108 0.00000 -0.00668 -0.00668 2.21455 R14 2.06859 0.00010 0.00000 0.00062 0.00062 2.06922 R15 2.05609 0.00018 0.00000 0.00068 0.00068 2.05677 R16 2.06056 0.00018 0.00000 0.00019 0.00019 2.06075 R17 2.63313 -0.00288 0.00000 -0.00687 -0.00687 2.62626 R18 1.82397 0.00033 0.00000 -0.00312 -0.00312 1.82085 R19 2.69269 -0.00068 0.00000 0.00615 0.00615 2.69884 A1 1.89300 0.00030 0.00000 0.00233 0.00233 1.89532 A2 1.89312 0.00000 0.00000 -0.00076 -0.00076 1.89237 A3 1.95874 -0.00016 0.00000 -0.00106 -0.00106 1.95768 A4 1.90132 0.00017 0.00000 0.00088 0.00088 1.90220 A5 1.91007 -0.00034 0.00000 -0.00093 -0.00093 1.90914 A6 1.90676 0.00003 0.00000 -0.00038 -0.00038 1.90638 A7 1.91911 -0.00106 0.00000 0.00141 0.00139 1.92051 A8 1.98533 0.00035 0.00000 0.00298 0.00297 1.98829 A9 1.99290 0.00187 0.00000 0.00025 0.00024 1.99314 A10 1.89806 0.00203 0.00000 0.00185 0.00185 1.89992 A11 1.81348 0.00028 0.00000 -0.01120 -0.01120 1.80228 A12 1.84481 -0.00345 0.00000 0.00362 0.00361 1.84842 A13 1.87521 0.00146 0.00000 0.00447 0.00446 1.87967 A14 1.95401 -0.00401 0.00000 -0.00016 -0.00017 1.95384 A15 1.95745 0.00149 0.00000 -0.00131 -0.00131 1.95614 A16 1.90794 0.00074 0.00000 0.00516 0.00515 1.91309 A17 1.91606 -0.00132 0.00000 -0.00796 -0.00796 1.90810 A18 1.85312 0.00159 0.00000 -0.00034 -0.00034 1.85278 A19 1.95851 0.00014 0.00000 0.00844 0.00828 1.96680 A20 2.04928 0.00038 0.00000 0.00533 0.00520 2.05448 A21 2.00560 0.00023 0.00000 0.00753 0.00736 2.01296 A22 1.92195 -0.00038 0.00000 -0.00009 -0.00009 1.92186 A23 1.94640 -0.00006 0.00000 -0.00049 -0.00049 1.94591 A24 1.93869 0.00037 0.00000 0.00164 0.00164 1.94033 A25 1.88260 0.00009 0.00000 -0.00118 -0.00118 1.88143 A26 1.88019 -0.00002 0.00000 -0.00123 -0.00123 1.87896 A27 1.89181 -0.00001 0.00000 0.00126 0.00126 1.89307 A28 1.90225 -0.00759 0.00000 -0.00138 -0.00138 1.90087 A29 1.75644 -0.00194 0.00000 0.00216 0.00216 1.75860 A30 1.91952 -0.00314 0.00000 -0.02730 -0.02730 1.89222 A31 1.80177 -0.00013 0.00000 -0.02227 -0.02227 1.77950 D1 -2.99697 -0.00059 0.00000 -0.02322 -0.02322 -3.02019 D2 -0.86353 0.00150 0.00000 -0.01765 -0.01764 -0.88117 D3 1.25610 -0.00141 0.00000 -0.01019 -0.01018 1.24592 D4 -0.89450 -0.00054 0.00000 -0.02161 -0.02161 -0.91611 D5 1.23894 0.00155 0.00000 -0.01604 -0.01604 1.22290 D6 -2.92462 -0.00136 0.00000 -0.00858 -0.00858 -2.93319 D7 1.18584 -0.00051 0.00000 -0.02133 -0.02133 1.16451 D8 -2.96391 0.00158 0.00000 -0.01576 -0.01575 -2.97966 D9 -0.84428 -0.00133 0.00000 -0.00830 -0.00830 -0.85257 D10 -2.92779 0.00006 0.00000 0.02306 0.02307 -2.90472 D11 1.26041 0.00059 0.00000 0.01390 0.01390 1.27431 D12 -0.82071 0.00029 0.00000 0.01535 0.01536 -0.80536 D13 -0.78278 0.00044 0.00000 0.02831 0.02832 -0.75446 D14 -2.87776 0.00097 0.00000 0.01915 0.01915 -2.85861 D15 1.32430 0.00067 0.00000 0.02061 0.02061 1.34491 D16 1.15525 0.00001 0.00000 0.01804 0.01804 1.17328 D17 -0.93974 0.00054 0.00000 0.00888 0.00887 -0.93087 D18 -3.02086 0.00024 0.00000 0.01033 0.01032 -3.01053 D19 -0.94287 -0.00205 0.00000 -0.02623 -0.02622 -0.96909 D20 -3.03338 -0.00196 0.00000 -0.02071 -0.02072 -3.05410 D21 1.25263 -0.00296 0.00000 -0.01950 -0.01949 1.23314 D22 -1.53798 0.00056 0.00000 0.04182 0.04184 -1.49613 D23 2.36425 -0.00041 0.00000 0.01373 0.01371 2.37796 D24 2.66946 0.00076 0.00000 0.03297 0.03299 2.70245 D25 0.28850 -0.00022 0.00000 0.00488 0.00485 0.29336 D26 0.60360 0.00105 0.00000 0.03988 0.03990 0.64349 D27 -1.77736 0.00007 0.00000 0.01179 0.01177 -1.76560 D28 -1.02377 -0.00210 0.00000 -0.02935 -0.02935 -1.05312 D29 1.05953 -0.00019 0.00000 -0.02990 -0.02990 1.02963 D30 3.12002 0.00089 0.00000 -0.02813 -0.02813 3.09189 D31 1.08334 0.00064 0.00000 0.02559 0.02561 1.10895 D32 -3.11046 0.00046 0.00000 0.02374 0.02376 -3.08670 D33 -0.99809 0.00067 0.00000 0.02615 0.02616 -0.97193 D34 -1.27768 -0.00033 0.00000 -0.00359 -0.00361 -1.28129 D35 0.81171 -0.00050 0.00000 -0.00545 -0.00546 0.80625 D36 2.92408 -0.00029 0.00000 -0.00304 -0.00306 2.92102 D37 -0.89156 0.00023 0.00000 -0.00599 -0.00599 -0.89754 D38 -1.07354 -0.00705 0.00000 -0.55772 -0.55772 -1.63126 Item Value Threshold Converged? Maximum Force 0.007591 0.000450 NO RMS Force 0.001691 0.000300 NO Maximum Displacement 0.478285 0.001800 NO RMS Displacement 0.091602 0.001200 NO Predicted change in Energy=-3.001800D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.324421 -1.871528 0.897296 2 1 0 0.210400 -1.430343 1.735022 3 1 0 -1.384072 -1.905435 1.141367 4 1 0 0.038800 -2.887892 0.753984 5 6 0 -0.128226 -1.086238 -0.383631 6 1 0 -0.772232 -1.483299 -1.167135 7 6 0 -0.397620 0.438884 -0.236100 8 1 0 -0.468851 0.863431 -1.243436 9 6 0 0.698080 1.132339 0.528074 10 1 0 1.676723 0.212372 0.348124 11 1 0 0.549565 1.091082 1.604913 12 6 0 1.195225 2.445513 -0.001773 13 1 0 0.391908 3.189249 0.021160 14 1 0 2.020961 2.829221 0.594492 15 1 0 1.529882 2.351890 -1.035422 16 8 0 1.171752 -1.199411 -0.942133 17 8 0 2.107348 -0.825389 0.015045 18 1 0 -2.982354 0.857738 -0.795694 19 8 0 -1.600606 0.702512 0.471193 20 8 0 -2.685873 0.119867 -0.251560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087411 0.000000 3 H 1.087925 1.766488 0.000000 4 H 1.088790 1.765313 1.771962 0.000000 5 C 1.515238 2.172963 2.138657 2.137293 0.000000 6 H 2.147820 3.064455 2.425228 2.514230 1.089164 7 C 2.574480 2.783707 2.892462 3.498310 1.555743 8 H 3.476146 3.820209 3.767166 4.280166 2.157893 9 C 3.194534 2.874351 3.733572 4.080189 2.536941 10 H 2.940885 2.602327 3.805629 3.529752 2.340875 11 H 3.168853 2.547459 3.596240 4.100877 3.025629 12 C 4.664171 4.359886 5.185586 5.509419 3.790858 13 H 5.185769 4.930609 5.510424 6.131342 4.325990 14 H 5.262086 4.766847 5.857499 6.053080 4.572368 15 H 5.001110 4.870492 5.599497 5.734162 3.872322 16 O 2.464503 2.853890 3.372192 2.647898 1.419393 17 O 2.790389 2.631103 3.824280 3.013111 2.285777 18 H 4.168898 4.672635 3.733878 5.055554 3.477770 19 O 2.904461 3.070192 2.701372 3.957098 2.469464 20 O 3.295751 3.839018 2.781507 4.181098 2.830846 6 7 8 9 10 6 H 0.000000 7 C 2.168397 0.000000 8 H 2.367488 1.095463 0.000000 9 C 3.446318 1.505125 2.138291 0.000000 10 H 3.341958 2.166916 2.749623 1.355162 0.000000 11 H 4.007347 2.170680 3.033494 1.087814 1.903191 12 C 4.545824 2.572669 2.610337 1.500772 2.311101 13 H 4.959835 2.872985 2.783799 2.140463 3.258750 14 H 5.431674 3.500447 3.666262 2.152635 2.650867 15 H 4.475014 2.830861 2.500743 2.150284 2.552117 16 O 1.977445 2.376010 2.652862 2.796950 1.978102 17 O 3.181568 2.817149 3.327565 2.466158 1.171890 18 H 3.240843 2.677579 2.553077 3.920888 4.840642 19 O 2.854486 1.420189 2.060756 2.339218 3.316062 20 O 2.659030 2.310436 2.540058 3.617191 4.404592 11 12 13 14 15 11 H 0.000000 12 C 2.198363 0.000000 13 H 2.633521 1.094983 0.000000 14 H 2.491402 1.088395 1.764128 0.000000 15 H 3.085779 1.090501 1.764234 1.767944 0.000000 16 O 3.481510 3.764346 4.560310 4.394570 3.570532 17 O 2.937214 3.395741 4.365787 3.701270 3.395888 18 H 4.276893 4.539109 4.181965 5.554505 4.759226 19 O 2.461613 3.328426 3.218152 4.201648 3.845815 20 O 3.854583 4.531440 4.355252 5.496426 4.834145 16 17 18 19 20 16 O 0.000000 17 O 1.389756 0.000000 18 H 4.637877 5.421742 0.000000 19 O 3.647022 4.036270 1.881044 0.000000 20 O 4.135052 4.892807 0.963554 1.428165 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 -0.410603 -1.854501 0.889379 2 1 0 0.114284 -1.425172 1.739457 3 1 0 -1.477912 -1.845218 1.099963 4 1 0 -0.082554 -2.885496 0.767327 5 6 0 -0.144137 -1.091043 -0.392055 6 1 0 -0.778073 -1.471524 -1.191829 7 6 0 -0.358976 0.444763 -0.267629 8 1 0 -0.382114 0.860925 -1.280700 9 6 0 0.738140 1.103912 0.524369 10 1 0 1.685719 0.145293 0.384342 11 1 0 0.554414 1.079890 1.596287 12 6 0 1.301977 2.391355 -0.001840 13 1 0 0.527634 3.165492 -0.011501 14 1 0 2.122780 2.749537 0.616700 15 1 0 1.665053 2.273941 -1.023398 16 8 0 1.167396 -1.259851 -0.907865 17 8 0 2.086220 -0.911692 0.074972 18 1 0 -2.906780 0.956220 -0.913027 19 8 0 -1.572501 0.761788 0.398546 20 8 0 -2.656221 0.213405 -0.352774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8357372 1.4634690 0.9560134 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 515.2311314889 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 = 515.2187853067 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.25D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts40.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.002979 -0.001758 -0.015057 Ang= -1.77 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 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) = -497.816348983 A.U. after 16 cycles NFock= 16 Conv=0.91D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 -0.000068367 -0.000040130 -0.000041825 2 1 0.000140064 -0.000087720 -0.000021288 3 1 0.000026953 0.000082878 0.000159340 4 1 -0.000189851 -0.000051145 -0.000036620 5 6 -0.000322989 0.000152212 0.000039091 6 1 0.000285450 0.000184249 -0.000094853 7 6 0.001065046 -0.000911534 -0.000679586 8 1 0.000026126 -0.000348631 0.000091863 9 6 -0.000306686 0.000403155 -0.000029280 10 1 0.000038643 0.000021424 0.000103716 11 1 0.000145509 -0.000207696 0.000039451 12 6 -0.000043478 0.000003224 0.000022796 13 1 0.000041610 0.000071434 0.000069497 14 1 0.000030619 0.000002186 -0.000038499 15 1 -0.000057962 -0.000000334 -0.000017760 16 8 0.000110287 -0.000066047 0.000184434 17 8 0.000126036 -0.000030117 -0.000061729 18 1 -0.000508365 0.000352692 0.000950029 19 8 -0.002350685 0.000496701 -0.000629395 20 8 0.001812038 -0.000026800 -0.000009381 ------------------------------------------------------------------- Cartesian Forces: Max 0.002350685 RMS 0.000484519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001973261 RMS 0.000328214 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.22940 0.00141 0.00231 0.00280 0.00877 Eigenvalues --- 0.01032 0.01168 0.02254 0.02920 0.03846 Eigenvalues --- 0.04257 0.04451 0.04667 0.05355 0.05575 Eigenvalues --- 0.05650 0.06460 0.06848 0.07728 0.09909 Eigenvalues --- 0.11000 0.11861 0.12272 0.13264 0.14077 Eigenvalues --- 0.14497 0.15042 0.15266 0.17012 0.18302 Eigenvalues --- 0.19583 0.21544 0.22490 0.23562 0.25345 Eigenvalues --- 0.26667 0.28396 0.29229 0.30239 0.30736 Eigenvalues --- 0.31716 0.32654 0.32967 0.33254 0.33502 Eigenvalues --- 0.33541 0.33699 0.33779 0.34126 0.38864 Eigenvalues --- 0.46994 0.48831 0.61837 1.14464 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.92530 0.15801 0.11684 0.11064 0.10882 A18 D21 D25 D2 D9 1 -0.07625 0.06405 -0.06167 -0.05694 0.05668 RFO step: Lambda0=2.747243696D-07 Lambda=-5.25557597D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03727294 RMS(Int)= 0.00358770 Iteration 2 RMS(Cart)= 0.00396798 RMS(Int)= 0.00003490 Iteration 3 RMS(Cart)= 0.00004934 RMS(Int)= 0.00000231 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05491 0.00002 0.00000 0.00015 0.00015 2.05506 R2 2.05588 0.00001 0.00000 0.00001 0.00001 2.05589 R3 2.05752 -0.00001 0.00000 -0.00005 -0.00005 2.05747 R4 2.86338 0.00011 0.00000 -0.00019 -0.00019 2.86319 R5 2.05822 -0.00017 0.00000 -0.00073 -0.00073 2.05749 R6 2.93993 -0.00016 0.00000 -0.00230 -0.00230 2.93763 R7 2.68226 0.00017 0.00000 0.00173 0.00173 2.68399 R8 2.07012 -0.00022 0.00000 -0.00269 -0.00269 2.06743 R9 2.84427 0.00001 0.00000 -0.00104 -0.00104 2.84324 R10 2.68377 0.00120 0.00000 0.00762 0.00762 2.69139 R11 2.05567 0.00003 0.00000 0.00036 0.00036 2.05604 R12 2.83605 0.00004 0.00000 -0.00024 -0.00024 2.83580 R13 2.21455 0.00003 0.00000 0.00314 0.00314 2.21769 R14 2.06922 0.00002 0.00000 0.00005 0.00005 2.06926 R15 2.05677 0.00000 0.00000 0.00019 0.00019 2.05696 R16 2.06075 0.00000 0.00000 -0.00021 -0.00021 2.06054 R17 2.62626 0.00014 0.00000 0.00028 0.00028 2.62654 R18 1.82085 -0.00011 0.00000 -0.00189 -0.00189 1.81896 R19 2.69884 -0.00160 0.00000 -0.00581 -0.00581 2.69303 A1 1.89532 -0.00005 0.00000 0.00062 0.00063 1.89595 A2 1.89237 0.00000 0.00000 0.00003 0.00003 1.89240 A3 1.95768 -0.00002 0.00000 -0.00281 -0.00281 1.95487 A4 1.90220 -0.00007 0.00000 -0.00122 -0.00122 1.90097 A5 1.90914 0.00013 0.00000 0.00238 0.00238 1.91152 A6 1.90638 0.00001 0.00000 0.00098 0.00097 1.90736 A7 1.92051 0.00014 0.00000 0.00260 0.00260 1.92311 A8 1.98829 0.00010 0.00000 0.00370 0.00370 1.99199 A9 1.99314 -0.00022 0.00000 -0.00122 -0.00122 1.99192 A10 1.89992 -0.00026 0.00000 -0.00453 -0.00453 1.89538 A11 1.80228 -0.00001 0.00000 -0.00156 -0.00157 1.80071 A12 1.84842 0.00023 0.00000 0.00020 0.00020 1.84862 A13 1.87967 -0.00016 0.00000 -0.00160 -0.00161 1.87805 A14 1.95384 0.00035 0.00000 0.00188 0.00188 1.95572 A15 1.95614 -0.00015 0.00000 -0.00267 -0.00267 1.95347 A16 1.91309 -0.00002 0.00000 0.00525 0.00525 1.91834 A17 1.90810 0.00017 0.00000 -0.00031 -0.00032 1.90778 A18 1.85278 -0.00018 0.00000 -0.00233 -0.00233 1.85045 A19 1.96680 0.00005 0.00000 0.00005 0.00005 1.96685 A20 2.05448 0.00004 0.00000 0.00193 0.00193 2.05640 A21 2.01296 -0.00001 0.00000 -0.00018 -0.00018 2.01278 A22 1.92186 0.00007 0.00000 0.00056 0.00056 1.92242 A23 1.94591 0.00002 0.00000 0.00020 0.00020 1.94611 A24 1.94033 -0.00003 0.00000 0.00005 0.00005 1.94038 A25 1.88143 -0.00006 0.00000 -0.00124 -0.00124 1.88018 A26 1.87896 -0.00001 0.00000 0.00037 0.00037 1.87932 A27 1.89307 0.00000 0.00000 0.00003 0.00003 1.89310 A28 1.90087 0.00038 0.00000 0.00237 0.00237 1.90323 A29 1.75860 0.00022 0.00000 0.00128 0.00128 1.75988 A30 1.89222 0.00025 0.00000 -0.00472 -0.00472 1.88750 A31 1.77950 -0.00040 0.00000 -0.00880 -0.00880 1.77070 D1 -3.02019 -0.00008 0.00000 -0.05483 -0.05483 -3.07502 D2 -0.88117 -0.00024 0.00000 -0.05613 -0.05613 -0.93730 D3 1.24592 -0.00003 0.00000 -0.05385 -0.05385 1.19206 D4 -0.91611 -0.00007 0.00000 -0.05425 -0.05425 -0.97036 D5 1.22290 -0.00023 0.00000 -0.05554 -0.05554 1.16736 D6 -2.93319 -0.00002 0.00000 -0.05327 -0.05327 -2.98646 D7 1.16451 -0.00007 0.00000 -0.05373 -0.05373 1.11078 D8 -2.97966 -0.00024 0.00000 -0.05503 -0.05502 -3.03469 D9 -0.85257 -0.00002 0.00000 -0.05275 -0.05275 -0.90532 D10 -2.90472 0.00008 0.00000 0.00353 0.00353 -2.90120 D11 1.27431 0.00000 0.00000 -0.00306 -0.00306 1.27125 D12 -0.80536 0.00009 0.00000 0.00046 0.00047 -0.80489 D13 -0.75446 0.00014 0.00000 0.00607 0.00606 -0.74840 D14 -2.85861 0.00006 0.00000 -0.00052 -0.00052 -2.85913 D15 1.34491 0.00015 0.00000 0.00301 0.00300 1.34791 D16 1.17328 0.00012 0.00000 0.00243 0.00242 1.17571 D17 -0.93087 0.00005 0.00000 -0.00416 -0.00416 -0.93503 D18 -3.01053 0.00013 0.00000 -0.00064 -0.00063 -3.01117 D19 -0.96909 0.00006 0.00000 -0.01057 -0.01057 -0.97966 D20 -3.05410 0.00001 0.00000 -0.01207 -0.01208 -3.06618 D21 1.23314 0.00021 0.00000 -0.00647 -0.00647 1.22666 D22 -1.49613 0.00020 0.00000 0.02348 0.02349 -1.47264 D23 2.37796 0.00012 0.00000 0.02138 0.02139 2.39935 D24 2.70245 0.00020 0.00000 0.02081 0.02081 2.72326 D25 0.29336 0.00011 0.00000 0.01871 0.01871 0.31206 D26 0.64349 0.00011 0.00000 0.01977 0.01977 0.66327 D27 -1.76560 0.00003 0.00000 0.01767 0.01767 -1.74793 D28 -1.05312 0.00011 0.00000 -0.00004 -0.00004 -1.05316 D29 1.02963 -0.00007 0.00000 -0.00394 -0.00394 1.02569 D30 3.09189 -0.00011 0.00000 0.00079 0.00079 3.09268 D31 1.10895 0.00013 0.00000 0.02317 0.02317 1.13212 D32 -3.08670 0.00012 0.00000 0.02211 0.02211 -3.06459 D33 -0.97193 0.00011 0.00000 0.02232 0.02232 -0.94960 D34 -1.28129 0.00002 0.00000 0.02089 0.02089 -1.26040 D35 0.80625 0.00001 0.00000 0.01983 0.01983 0.82608 D36 2.92102 0.00000 0.00000 0.02004 0.02004 2.94106 D37 -0.89754 0.00009 0.00000 0.00215 0.00215 -0.89539 D38 -1.63126 -0.00197 0.00000 -0.21138 -0.21138 -1.84264 Item Value Threshold Converged? Maximum Force 0.001973 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.172097 0.001800 NO RMS Displacement 0.038751 0.001200 NO Predicted change in Energy=-2.829539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328603 -1.870442 0.899168 2 1 0 0.240442 -1.454258 1.727185 3 1 0 -1.384529 -1.855047 1.160652 4 1 0 -0.016492 -2.903036 0.751693 5 6 0 -0.113466 -1.094529 -0.384308 6 1 0 -0.746455 -1.493612 -1.175188 7 6 0 -0.381720 0.431383 -0.257086 8 1 0 -0.440553 0.842517 -1.269225 9 6 0 0.700141 1.132438 0.518704 10 1 0 1.685327 0.217593 0.350647 11 1 0 0.544500 1.083074 1.594389 12 6 0 1.189733 2.453093 0.000922 13 1 0 0.386250 3.195868 0.042655 14 1 0 2.021136 2.830574 0.593458 15 1 0 1.513540 2.373582 -1.037240 16 8 0 1.194590 -1.216408 -0.924128 17 8 0 2.119998 -0.826320 0.036749 18 1 0 -3.073114 0.885341 -0.704624 19 8 0 -1.598174 0.701818 0.432490 20 8 0 -2.666164 0.110937 -0.303128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087489 0.000000 3 H 1.087930 1.766953 0.000000 4 H 1.088766 1.765377 1.771173 0.000000 5 C 1.515136 2.170958 2.140302 2.137896 0.000000 6 H 2.149316 3.065826 2.448249 2.496437 1.088776 7 C 2.576460 2.807145 2.871127 3.502767 1.554527 8 H 3.474853 3.836327 3.751299 4.277044 2.154579 9 C 3.196929 2.891841 3.699056 4.105227 2.537078 10 H 2.952403 2.603390 3.791565 3.577059 2.344671 11 H 3.157356 2.558933 3.541445 4.112653 3.014982 12 C 4.669598 4.375904 5.150910 5.541368 3.798994 13 H 5.187690 4.947987 5.467844 6.153175 4.340451 14 H 5.264436 4.776609 5.820250 6.086973 4.573728 15 H 5.015467 4.890316 5.577709 5.777887 3.886035 16 O 2.464201 2.827796 3.377281 2.668297 1.420307 17 O 2.798143 2.604729 3.821407 3.064064 2.288578 18 H 4.206998 4.729384 3.720256 5.080906 3.575193 19 O 2.906221 3.115351 2.667101 3.949504 2.469490 20 O 3.291743 3.875612 2.765924 4.149391 2.824182 6 7 8 9 10 6 H 0.000000 7 C 2.163689 0.000000 8 H 2.357947 1.094037 0.000000 9 C 3.443551 1.504576 2.140543 0.000000 10 H 3.342149 2.165117 2.744791 1.354908 0.000000 11 H 3.997053 2.170379 3.037842 1.088008 1.896692 12 C 4.550664 2.573586 2.620126 1.500643 2.316329 13 H 4.975679 2.884787 2.818314 2.140769 3.263829 14 H 5.430125 3.500465 3.671766 2.152738 2.645637 15 H 4.481272 2.823613 2.493283 2.150121 2.569831 16 O 1.976747 2.375903 2.651784 2.800593 1.980463 17 O 3.182864 2.815448 3.323703 2.466780 1.173552 18 H 3.360683 2.765858 2.692766 3.974298 4.919579 19 O 2.851310 1.424222 2.062939 2.339896 3.320023 20 O 2.649594 2.307268 2.534146 3.612599 4.401621 11 12 13 14 15 11 H 0.000000 12 C 2.198276 0.000000 13 H 2.626180 1.095007 0.000000 14 H 2.497213 1.088495 1.763427 0.000000 15 H 3.087057 1.090390 1.764400 1.767956 0.000000 16 O 3.471767 3.784307 4.588710 4.400490 3.605906 17 O 2.924760 3.408992 4.379944 3.700347 3.429375 18 H 4.290885 4.596467 4.226602 5.605384 4.833518 19 O 2.467066 3.320488 3.210948 4.202013 3.825920 20 O 3.854086 4.521734 4.353572 5.492819 4.809200 16 17 18 19 20 16 O 0.000000 17 O 1.389904 0.000000 18 H 4.762230 5.517956 0.000000 19 O 3.649594 4.039383 1.871406 0.000000 20 O 4.129517 4.888897 0.962553 1.425088 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 -0.382417 -1.859839 0.894430 2 1 0 0.180211 -1.451969 1.730926 3 1 0 -1.442502 -1.818532 1.135477 4 1 0 -0.091565 -2.900218 0.758677 5 6 0 -0.124888 -1.096754 -0.388932 6 1 0 -0.751743 -1.485832 -1.189622 7 6 0 -0.360082 0.435672 -0.275304 8 1 0 -0.390035 0.842017 -1.290638 9 6 0 0.722730 1.116190 0.517263 10 1 0 1.689476 0.177877 0.373222 11 1 0 0.545479 1.076838 1.590013 12 6 0 1.252598 2.422092 0.001715 13 1 0 0.465897 3.183440 0.023900 14 1 0 2.081063 2.783816 0.608035 15 1 0 1.594236 2.328951 -1.029575 16 8 0 1.190059 -1.251989 -0.902826 17 8 0 2.105747 -0.877636 0.073498 18 1 0 -3.031196 0.948922 -0.776995 19 8 0 -1.582883 0.738199 0.389258 20 8 0 -2.650043 0.167742 -0.363487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8306631 1.4645822 0.9540526 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 515.0115584842 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.9992864893 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.26D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts40.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000297 -0.000643 -0.008304 Ang= 0.96 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043 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) = -497.816644640 A.U. after 15 cycles NFock= 15 Conv=0.79D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, 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 -0.000015109 0.000022917 -0.000017077 2 1 0.000041384 -0.000043594 -0.000016813 3 1 -0.000010721 0.000086693 -0.000035955 4 1 -0.000008175 -0.000014031 -0.000029194 5 6 0.000152089 -0.000031774 0.000220058 6 1 0.000018632 -0.000216991 -0.000092264 7 6 -0.000744999 0.000061703 0.000695536 8 1 -0.000110033 0.000107768 -0.000078689 9 6 0.000089828 -0.000038317 0.000056331 10 1 -0.000090525 0.000108362 -0.000095039 11 1 0.000003941 -0.000032968 -0.000015317 12 6 0.000041881 -0.000027847 -0.000018393 13 1 -0.000019016 -0.000032966 -0.000001033 14 1 0.000007133 -0.000021355 0.000002216 15 1 -0.000013938 0.000016921 -0.000007628 16 8 0.000055872 0.000054161 0.000135144 17 8 -0.000193743 -0.000000557 -0.000113012 18 1 -0.000231671 -0.000057488 0.000087219 19 8 0.001773113 0.000461666 0.000246971 20 8 -0.000745943 -0.000402304 -0.000923062 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773113 RMS 0.000326394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001353253 RMS 0.000221038 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.22905 0.00104 0.00230 0.00280 0.00736 Eigenvalues --- 0.01012 0.01171 0.02252 0.02919 0.03846 Eigenvalues --- 0.04257 0.04452 0.04665 0.05355 0.05575 Eigenvalues --- 0.05651 0.06457 0.06845 0.07729 0.09910 Eigenvalues --- 0.11002 0.11861 0.12272 0.13264 0.14078 Eigenvalues --- 0.14498 0.15043 0.15266 0.16963 0.18303 Eigenvalues --- 0.19581 0.21499 0.22508 0.23567 0.25337 Eigenvalues --- 0.26591 0.28395 0.29141 0.30240 0.30755 Eigenvalues --- 0.31717 0.32658 0.32967 0.33254 0.33501 Eigenvalues --- 0.33539 0.33694 0.33778 0.34126 0.38906 Eigenvalues --- 0.47019 0.48829 0.61840 1.14466 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.92558 0.15730 0.11686 0.11013 0.10868 A18 D21 D25 D9 D2 1 -0.07578 0.06396 -0.06227 0.05763 -0.05571 RFO step: Lambda0=7.144655685D-07 Lambda=-5.10419575D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01788181 RMS(Int)= 0.00030953 Iteration 2 RMS(Cart)= 0.00033163 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05506 -0.00001 0.00000 -0.00002 -0.00002 2.05503 R2 2.05589 0.00000 0.00000 0.00008 0.00008 2.05597 R3 2.05747 0.00001 0.00000 0.00000 0.00000 2.05747 R4 2.86319 -0.00011 0.00000 -0.00065 -0.00065 2.86254 R5 2.05749 0.00014 0.00000 0.00054 0.00054 2.05803 R6 2.93763 0.00003 0.00000 0.00062 0.00062 2.93825 R7 2.68399 -0.00020 0.00000 -0.00005 -0.00005 2.68394 R8 2.06743 0.00012 0.00000 0.00008 0.00008 2.06751 R9 2.84324 0.00003 0.00000 0.00021 0.00021 2.84344 R10 2.69139 -0.00096 0.00000 -0.00496 -0.00496 2.68643 R11 2.05604 -0.00001 0.00000 -0.00003 -0.00003 2.05601 R12 2.83580 -0.00004 0.00000 -0.00034 -0.00034 2.83546 R13 2.21769 0.00010 0.00000 -0.00182 -0.00182 2.21588 R14 2.06926 -0.00001 0.00000 -0.00002 -0.00002 2.06924 R15 2.05696 0.00000 0.00000 -0.00001 -0.00001 2.05694 R16 2.06054 0.00000 0.00000 -0.00007 -0.00007 2.06047 R17 2.62654 -0.00030 0.00000 -0.00047 -0.00047 2.62607 R18 1.81896 0.00002 0.00000 -0.00033 -0.00033 1.81863 R19 2.69303 0.00135 0.00000 0.00817 0.00817 2.70119 A1 1.89595 0.00004 0.00000 0.00098 0.00098 1.89693 A2 1.89240 0.00000 0.00000 -0.00009 -0.00009 1.89231 A3 1.95487 0.00003 0.00000 -0.00094 -0.00094 1.95393 A4 1.90097 0.00006 0.00000 0.00008 0.00008 1.90105 A5 1.91152 -0.00011 0.00000 -0.00089 -0.00089 1.91063 A6 1.90736 -0.00002 0.00000 0.00089 0.00089 1.90825 A7 1.92311 -0.00012 0.00000 -0.00089 -0.00089 1.92222 A8 1.99199 -0.00008 0.00000 0.00039 0.00039 1.99238 A9 1.99192 0.00022 0.00000 0.00067 0.00067 1.99259 A10 1.89538 0.00026 0.00000 0.00052 0.00052 1.89590 A11 1.80071 -0.00002 0.00000 -0.00065 -0.00065 1.80005 A12 1.84862 -0.00024 0.00000 -0.00009 -0.00009 1.84853 A13 1.87805 0.00016 0.00000 -0.00012 -0.00012 1.87793 A14 1.95572 -0.00040 0.00000 -0.00154 -0.00154 1.95418 A15 1.95347 0.00014 0.00000 0.00118 0.00118 1.95465 A16 1.91834 0.00009 0.00000 -0.00020 -0.00020 1.91814 A17 1.90778 -0.00016 0.00000 -0.00033 -0.00033 1.90745 A18 1.85045 0.00018 0.00000 0.00102 0.00102 1.85147 A19 1.96685 -0.00001 0.00000 0.00045 0.00045 1.96730 A20 2.05640 0.00000 0.00000 0.00017 0.00017 2.05657 A21 2.01278 0.00003 0.00000 0.00024 0.00024 2.01302 A22 1.92242 -0.00005 0.00000 -0.00063 -0.00063 1.92179 A23 1.94611 -0.00002 0.00000 0.00003 0.00003 1.94615 A24 1.94038 0.00003 0.00000 0.00026 0.00026 1.94064 A25 1.88018 0.00004 0.00000 0.00022 0.00022 1.88040 A26 1.87932 0.00000 0.00000 -0.00017 -0.00017 1.87915 A27 1.89310 0.00000 0.00000 0.00028 0.00028 1.89338 A28 1.90323 -0.00040 0.00000 0.00085 0.00085 1.90409 A29 1.75988 -0.00026 0.00000 0.00100 0.00100 1.76088 A30 1.88750 -0.00022 0.00000 -0.00323 -0.00323 1.88426 A31 1.77070 0.00028 0.00000 -0.00252 -0.00252 1.76818 D1 -3.07502 -0.00008 0.00000 -0.03623 -0.03623 -3.11126 D2 -0.93730 0.00010 0.00000 -0.03596 -0.03596 -0.97326 D3 1.19206 -0.00011 0.00000 -0.03523 -0.03523 1.15684 D4 -0.97036 -0.00008 0.00000 -0.03622 -0.03622 -1.00658 D5 1.16736 0.00010 0.00000 -0.03595 -0.03595 1.13141 D6 -2.98646 -0.00011 0.00000 -0.03522 -0.03521 -3.02168 D7 1.11078 -0.00008 0.00000 -0.03612 -0.03612 1.07466 D8 -3.03469 0.00010 0.00000 -0.03584 -0.03584 -3.07053 D9 -0.90532 -0.00011 0.00000 -0.03511 -0.03511 -0.94043 D10 -2.90120 0.00000 0.00000 -0.00800 -0.00800 -2.90919 D11 1.27125 0.00003 0.00000 -0.00672 -0.00672 1.26453 D12 -0.80489 -0.00002 0.00000 -0.00778 -0.00778 -0.81267 D13 -0.74840 -0.00002 0.00000 -0.00850 -0.00850 -0.75689 D14 -2.85913 0.00001 0.00000 -0.00722 -0.00722 -2.86635 D15 1.34791 -0.00004 0.00000 -0.00828 -0.00828 1.33964 D16 1.17571 -0.00005 0.00000 -0.00906 -0.00906 1.16664 D17 -0.93503 -0.00001 0.00000 -0.00779 -0.00779 -0.94281 D18 -3.01117 -0.00006 0.00000 -0.00885 -0.00884 -3.02001 D19 -0.97966 -0.00021 0.00000 -0.00394 -0.00394 -0.98360 D20 -3.06618 -0.00016 0.00000 -0.00278 -0.00278 -3.06896 D21 1.22666 -0.00034 0.00000 -0.00305 -0.00305 1.22361 D22 -1.47264 0.00000 0.00000 0.01464 0.01464 -1.45800 D23 2.39935 -0.00003 0.00000 0.01348 0.01348 2.41283 D24 2.72326 0.00000 0.00000 0.01593 0.01593 2.73919 D25 0.31206 -0.00003 0.00000 0.01476 0.01476 0.32683 D26 0.66327 0.00005 0.00000 0.01585 0.01585 0.67912 D27 -1.74793 0.00002 0.00000 0.01468 0.01468 -1.73324 D28 -1.05316 -0.00024 0.00000 -0.00977 -0.00977 -1.06293 D29 1.02569 -0.00006 0.00000 -0.00940 -0.00940 1.01629 D30 3.09268 0.00006 0.00000 -0.00925 -0.00925 3.08344 D31 1.13212 0.00001 0.00000 0.00348 0.00348 1.13560 D32 -3.06459 0.00001 0.00000 0.00337 0.00337 -3.06122 D33 -0.94960 0.00002 0.00000 0.00394 0.00394 -0.94567 D34 -1.26040 -0.00001 0.00000 0.00221 0.00221 -1.25819 D35 0.82608 -0.00001 0.00000 0.00209 0.00209 0.82817 D36 2.94106 0.00001 0.00000 0.00266 0.00266 2.94372 D37 -0.89539 -0.00014 0.00000 0.00300 0.00300 -0.89239 D38 -1.84264 -0.00036 0.00000 -0.05107 -0.05107 -1.89371 Item Value Threshold Converged? Maximum Force 0.001353 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.064416 0.001800 NO RMS Displacement 0.017846 0.001200 NO Predicted change in Energy=-2.558547D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.324240 -1.868869 0.906064 2 1 0 0.273533 -1.469710 1.722118 3 1 0 -1.374164 -1.820960 1.187218 4 1 0 -0.046681 -2.910593 0.753800 5 6 0 -0.110646 -1.099629 -0.381274 6 1 0 -0.744759 -1.503745 -1.169089 7 6 0 -0.378881 0.427265 -0.262064 8 1 0 -0.430534 0.834203 -1.276335 9 6 0 0.700182 1.129143 0.517082 10 1 0 1.688637 0.218677 0.340768 11 1 0 0.546871 1.071605 1.592681 12 6 0 1.182561 2.455333 0.007258 13 1 0 0.375977 3.194163 0.057928 14 1 0 2.014765 2.831725 0.599350 15 1 0 1.502185 2.385160 -1.032833 16 8 0 1.196290 -1.224265 -0.923106 17 8 0 2.124112 -0.825161 0.031358 18 1 0 -3.088876 0.900252 -0.698724 19 8 0 -1.597186 0.702361 0.416902 20 8 0 -2.662759 0.117610 -0.335315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087476 0.000000 3 H 1.087972 1.767597 0.000000 4 H 1.088766 1.765310 1.771260 0.000000 5 C 1.514790 2.169979 2.139383 2.138241 0.000000 6 H 2.148583 3.065478 2.459462 2.482748 1.089064 7 C 2.576769 2.821549 2.854035 3.504802 1.554853 8 H 3.475739 3.846355 3.742915 4.276949 2.154801 9 C 3.191994 2.896235 3.668119 4.115010 2.536121 10 H 2.954501 2.600250 3.775889 3.601979 2.344503 11 H 3.142717 2.559248 3.495956 4.112655 3.007172 12 C 4.666586 4.378703 5.120139 5.555315 3.802775 13 H 5.181113 4.952952 5.430446 6.158809 4.343541 14 H 5.259335 4.774394 5.786009 6.103084 4.575428 15 H 5.019155 4.894831 5.558188 5.799659 3.894806 16 O 2.464424 2.812283 3.378867 2.683410 1.420281 17 O 2.801582 2.588196 3.816485 3.095689 2.289048 18 H 4.229254 4.773153 3.728540 5.087958 3.601409 19 O 2.910481 3.149773 2.647692 3.946011 2.468614 20 O 3.309954 3.921024 2.781481 4.147295 2.827908 6 7 8 9 10 6 H 0.000000 7 C 2.164569 0.000000 8 H 2.361406 1.094080 0.000000 9 C 3.444288 1.504685 2.140526 0.000000 10 H 3.341829 2.163688 2.735833 1.355388 0.000000 11 H 3.991004 2.170776 3.040219 1.087993 1.896946 12 C 4.557703 2.573654 2.622547 1.500463 2.317320 13 H 4.983167 2.885815 2.828450 2.140150 3.264444 14 H 5.434947 3.500429 3.672571 2.152599 2.645987 15 H 4.493429 2.822384 2.490013 2.150122 2.572003 16 O 1.976433 2.376067 2.647380 2.803354 1.980370 17 O 3.183075 2.814186 3.315081 2.466334 1.172591 18 H 3.390476 2.785401 2.721172 3.985917 4.936569 19 O 2.847614 1.421597 2.060463 2.338820 3.322105 20 O 2.646260 2.305938 2.526233 3.613746 4.404765 11 12 13 14 15 11 H 0.000000 12 C 2.198265 0.000000 13 H 2.624866 1.094995 0.000000 14 H 2.497887 1.088488 1.763555 0.000000 15 H 3.087293 1.090355 1.764254 1.768101 0.000000 16 O 3.467269 3.795420 4.599766 4.408949 3.624026 17 O 2.919442 3.413025 4.383109 3.702349 3.438816 18 H 4.300995 4.600203 4.223713 5.609165 4.836778 19 O 2.473010 3.311754 3.198642 4.196864 3.813089 20 O 3.863807 4.513181 4.342089 5.488101 4.793233 16 17 18 19 20 16 O 0.000000 17 O 1.389654 0.000000 18 H 4.788170 5.539432 0.000000 19 O 3.648427 4.041043 1.873212 0.000000 20 O 4.127758 4.892586 0.962378 1.429410 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 -0.330151 -1.866607 0.906742 2 1 0 0.257037 -1.463292 1.728418 3 1 0 -1.383602 -1.817573 1.174174 4 1 0 -0.050473 -2.908999 0.763177 5 6 0 -0.100212 -1.103656 -0.381522 6 1 0 -0.724098 -1.511797 -1.175403 7 6 0 -0.370231 0.423740 -0.273276 8 1 0 -0.408951 0.825672 -1.290116 9 6 0 0.698627 1.129706 0.516174 10 1 0 1.689427 0.218627 0.357030 11 1 0 0.531549 1.077423 1.589990 12 6 0 1.187260 2.453492 0.006056 13 1 0 0.379958 3.192364 0.042745 14 1 0 2.011736 2.832995 0.606909 15 1 0 1.520205 2.378282 -1.029495 16 8 0 1.213587 -1.230635 -0.905936 17 8 0 2.129023 -0.826613 0.058368 18 1 0 -3.074491 0.893909 -0.746964 19 8 0 -1.597190 0.701874 0.388654 20 8 0 -2.652926 0.113168 -0.374275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8277884 1.4632869 0.9539481 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.8800352530 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.8677807890 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.25D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts40.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.000155 -0.001259 -0.011666 Ang= 1.34 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 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) = -497.816665144 A.U. after 14 cycles NFock= 14 Conv=0.97D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, 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 -0.000030714 -0.000022417 0.000003905 2 1 -0.000018570 0.000018384 0.000013753 3 1 -0.000000890 -0.000042794 -0.000007161 4 1 0.000031799 0.000002339 0.000010510 5 6 -0.000051493 0.000011385 0.000022844 6 1 0.000006296 0.000035007 -0.000001785 7 6 0.000239171 -0.000126809 -0.000086604 8 1 -0.000007015 0.000012114 -0.000018404 9 6 -0.000071040 0.000060137 -0.000062852 10 1 0.000002584 -0.000057553 0.000040093 11 1 0.000039544 -0.000028823 0.000007633 12 6 0.000003853 -0.000001422 -0.000009318 13 1 -0.000004845 0.000013490 0.000000206 14 1 0.000001749 0.000009647 0.000006014 15 1 0.000006246 0.000001266 -0.000005374 16 8 -0.000038835 -0.000050911 -0.000103282 17 8 0.000057149 0.000063689 0.000071057 18 1 0.000014069 0.000067395 0.000060961 19 8 -0.000739075 -0.000115629 -0.000265751 20 8 0.000560017 0.000151505 0.000323554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739075 RMS 0.000142526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000720748 RMS 0.000088691 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.22921 0.00122 0.00229 0.00281 0.00599 Eigenvalues --- 0.01017 0.01182 0.02271 0.02920 0.03846 Eigenvalues --- 0.04257 0.04453 0.04664 0.05356 0.05575 Eigenvalues --- 0.05651 0.06456 0.06844 0.07730 0.09911 Eigenvalues --- 0.11004 0.11861 0.12272 0.13264 0.14078 Eigenvalues --- 0.14499 0.15044 0.15268 0.17012 0.18304 Eigenvalues --- 0.19583 0.21494 0.22515 0.23571 0.25355 Eigenvalues --- 0.26635 0.28395 0.29202 0.30244 0.30771 Eigenvalues --- 0.31718 0.32663 0.32967 0.33254 0.33501 Eigenvalues --- 0.33539 0.33695 0.33778 0.34126 0.38966 Eigenvalues --- 0.47027 0.48826 0.61841 1.14556 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.92555 0.15712 0.11683 0.11008 0.10842 A18 D21 D25 D9 D2 1 -0.07579 0.06359 -0.06246 0.05790 -0.05553 RFO step: Lambda0=2.754120086D-08 Lambda=-6.43760176D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00770386 RMS(Int)= 0.00004991 Iteration 2 RMS(Cart)= 0.00005171 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05503 0.00001 0.00000 0.00004 0.00004 2.05507 R2 2.05597 0.00000 0.00000 -0.00002 -0.00002 2.05595 R3 2.05747 0.00000 0.00000 0.00003 0.00003 2.05750 R4 2.86254 0.00004 0.00000 0.00021 0.00021 2.86275 R5 2.05803 -0.00001 0.00000 -0.00004 -0.00004 2.05799 R6 2.93825 0.00003 0.00000 0.00004 0.00004 2.93828 R7 2.68394 0.00002 0.00000 0.00002 0.00002 2.68396 R8 2.06751 0.00002 0.00000 -0.00001 -0.00001 2.06751 R9 2.84344 -0.00002 0.00000 -0.00006 -0.00006 2.84338 R10 2.68643 0.00022 0.00000 0.00096 0.00096 2.68739 R11 2.05601 0.00000 0.00000 0.00002 0.00002 2.05603 R12 2.83546 0.00002 0.00000 0.00009 0.00009 2.83556 R13 2.21588 -0.00004 0.00000 0.00058 0.00058 2.21645 R14 2.06924 0.00001 0.00000 0.00003 0.00003 2.06928 R15 2.05694 0.00001 0.00000 0.00002 0.00002 2.05696 R16 2.06047 0.00001 0.00000 0.00004 0.00004 2.06051 R17 2.62607 0.00012 0.00000 0.00025 0.00025 2.62632 R18 1.81863 0.00003 0.00000 -0.00001 -0.00001 1.81862 R19 2.70119 -0.00072 0.00000 -0.00212 -0.00212 2.69908 A1 1.89693 -0.00001 0.00000 -0.00028 -0.00028 1.89665 A2 1.89231 0.00000 0.00000 -0.00004 -0.00004 1.89228 A3 1.95393 0.00000 0.00000 0.00058 0.00058 1.95451 A4 1.90105 -0.00001 0.00000 0.00007 0.00007 1.90113 A5 1.91063 0.00003 0.00000 0.00014 0.00014 1.91077 A6 1.90825 -0.00001 0.00000 -0.00049 -0.00049 1.90776 A7 1.92222 -0.00001 0.00000 0.00013 0.00013 1.92234 A8 1.99238 0.00009 0.00000 0.00006 0.00006 1.99244 A9 1.99259 -0.00004 0.00000 -0.00013 -0.00013 1.99247 A10 1.89590 -0.00005 0.00000 0.00001 0.00001 1.89591 A11 1.80005 0.00002 0.00000 -0.00024 -0.00024 1.79981 A12 1.84853 -0.00003 0.00000 0.00014 0.00014 1.84867 A13 1.87793 -0.00001 0.00000 0.00024 0.00024 1.87817 A14 1.95418 0.00008 0.00000 0.00057 0.00057 1.95475 A15 1.95465 -0.00001 0.00000 -0.00046 -0.00046 1.95419 A16 1.91814 -0.00004 0.00000 0.00022 0.00022 1.91836 A17 1.90745 0.00001 0.00000 -0.00034 -0.00034 1.90711 A18 1.85147 -0.00002 0.00000 -0.00025 -0.00025 1.85122 A19 1.96730 0.00001 0.00000 0.00012 0.00012 1.96742 A20 2.05657 0.00000 0.00000 -0.00005 -0.00005 2.05652 A21 2.01302 0.00000 0.00000 0.00015 0.00015 2.01317 A22 1.92179 0.00001 0.00000 0.00015 0.00015 1.92195 A23 1.94615 0.00000 0.00000 -0.00002 -0.00002 1.94612 A24 1.94064 0.00000 0.00000 -0.00005 -0.00005 1.94059 A25 1.88040 -0.00001 0.00000 -0.00001 -0.00001 1.88039 A26 1.87915 0.00000 0.00000 -0.00004 -0.00004 1.87911 A27 1.89338 0.00000 0.00000 -0.00003 -0.00003 1.89335 A28 1.90409 -0.00006 0.00000 -0.00042 -0.00042 1.90367 A29 1.76088 0.00005 0.00000 -0.00041 -0.00041 1.76047 A30 1.88426 -0.00006 0.00000 -0.00041 -0.00041 1.88386 A31 1.76818 -0.00014 0.00000 -0.00043 -0.00043 1.76776 D1 -3.11126 0.00002 0.00000 0.01493 0.01493 -3.09633 D2 -0.97326 0.00001 0.00000 0.01509 0.01509 -0.95817 D3 1.15684 0.00002 0.00000 0.01523 0.01523 1.17206 D4 -1.00658 0.00003 0.00000 0.01505 0.01505 -0.99153 D5 1.13141 0.00002 0.00000 0.01521 0.01521 1.14662 D6 -3.02168 0.00003 0.00000 0.01535 0.01535 -3.00633 D7 1.07466 0.00002 0.00000 0.01493 0.01493 1.08959 D8 -3.07053 0.00002 0.00000 0.01509 0.01509 -3.05544 D9 -0.94043 0.00002 0.00000 0.01523 0.01523 -0.92521 D10 -2.90919 0.00002 0.00000 0.00406 0.00406 -2.90513 D11 1.26453 0.00003 0.00000 0.00328 0.00328 1.26781 D12 -0.81267 0.00002 0.00000 0.00352 0.00352 -0.80915 D13 -0.75689 0.00003 0.00000 0.00428 0.00428 -0.75261 D14 -2.86635 0.00005 0.00000 0.00349 0.00349 -2.86286 D15 1.33964 0.00003 0.00000 0.00374 0.00374 1.34337 D16 1.16664 0.00002 0.00000 0.00407 0.00407 1.17072 D17 -0.94281 0.00004 0.00000 0.00329 0.00329 -0.93953 D18 -3.02001 0.00002 0.00000 0.00353 0.00353 -3.01648 D19 -0.98360 0.00003 0.00000 0.00058 0.00058 -0.98302 D20 -3.06896 0.00005 0.00000 0.00065 0.00065 -3.06831 D21 1.22361 0.00010 0.00000 0.00069 0.00069 1.22430 D22 -1.45800 0.00002 0.00000 -0.00415 -0.00415 -1.46215 D23 2.41283 0.00000 0.00000 -0.00450 -0.00450 2.40833 D24 2.73919 0.00001 0.00000 -0.00497 -0.00497 2.73422 D25 0.32683 0.00000 0.00000 -0.00532 -0.00532 0.32151 D26 0.67912 0.00003 0.00000 -0.00454 -0.00454 0.67458 D27 -1.73324 0.00002 0.00000 -0.00489 -0.00489 -1.73813 D28 -1.06293 0.00004 0.00000 0.00114 0.00114 -1.06178 D29 1.01629 0.00002 0.00000 0.00093 0.00093 1.01722 D30 3.08344 -0.00003 0.00000 0.00088 0.00088 3.08432 D31 1.13560 0.00001 0.00000 -0.00196 -0.00196 1.13365 D32 -3.06122 0.00001 0.00000 -0.00189 -0.00189 -3.06311 D33 -0.94567 0.00001 0.00000 -0.00197 -0.00197 -0.94764 D34 -1.25819 -0.00001 0.00000 -0.00230 -0.00230 -1.26050 D35 0.82817 -0.00001 0.00000 -0.00223 -0.00223 0.82593 D36 2.94372 -0.00001 0.00000 -0.00232 -0.00232 2.94141 D37 -0.89239 0.00011 0.00000 -0.00149 -0.00149 -0.89388 D38 -1.89371 -0.00008 0.00000 -0.01269 -0.01269 -1.90640 Item Value Threshold Converged? Maximum Force 0.000721 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.029890 0.001800 NO RMS Displacement 0.007704 0.001200 NO Predicted change in Energy=-3.213161D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326535 -1.869779 0.903121 2 1 0 0.257715 -1.462990 1.725203 3 1 0 -1.379705 -1.835420 1.173886 4 1 0 -0.033979 -2.907832 0.753767 5 6 0 -0.110077 -1.098446 -0.382619 6 1 0 -0.742226 -1.501347 -1.172599 7 6 0 -0.378623 0.428279 -0.261701 8 1 0 -0.432222 0.836262 -1.275447 9 6 0 0.700569 1.130449 0.516941 10 1 0 1.687864 0.218729 0.345214 11 1 0 0.546155 1.075688 1.592539 12 6 0 1.185620 2.454608 0.004233 13 1 0 0.379632 3.194429 0.050091 14 1 0 2.016472 2.832137 0.597517 15 1 0 1.508229 2.380738 -1.034701 16 8 0 1.198078 -1.222431 -0.921681 17 8 0 2.123480 -0.825520 0.036232 18 1 0 -3.095893 0.898995 -0.684232 19 8 0 -1.596728 0.701857 0.419301 20 8 0 -2.661438 0.116158 -0.331275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087495 0.000000 3 H 1.087962 1.767427 0.000000 4 H 1.088784 1.765317 1.771312 0.000000 5 C 1.514904 2.170502 2.139578 2.137999 0.000000 6 H 2.148757 3.065716 2.454379 2.488112 1.089041 7 C 2.576934 2.815957 2.861365 3.504225 1.554872 8 H 3.475627 3.842717 3.746311 4.277213 2.154998 9 C 3.194596 2.895159 3.681779 4.111370 2.536598 10 H 2.954814 2.603435 3.783676 3.592637 2.344628 11 H 3.148438 2.558453 3.515503 4.111998 3.009776 12 C 4.668504 4.378392 5.133549 5.550224 3.801668 13 H 5.183872 4.951001 5.445876 6.156608 4.342330 14 H 5.262232 4.776297 5.801061 6.097213 4.575190 15 H 5.018805 4.894395 5.567226 5.791891 3.892152 16 O 2.464428 2.819246 3.378183 2.676876 1.420292 17 O 2.800812 2.596165 3.819223 3.083101 2.288821 18 H 4.225535 4.757209 3.724907 5.092651 3.604974 19 O 2.908742 3.135427 2.655988 3.947646 2.468663 20 O 3.304460 3.904391 2.777951 4.150347 2.826189 6 7 8 9 10 6 H 0.000000 7 C 2.164578 0.000000 8 H 2.360317 1.094077 0.000000 9 C 3.444206 1.504654 2.140658 0.000000 10 H 3.341819 2.163938 2.739097 1.354797 0.000000 11 H 3.993373 2.170843 3.039719 1.088005 1.895705 12 C 4.555338 2.573633 2.621838 1.500513 2.316824 13 H 4.980346 2.885091 2.824377 2.140318 3.263948 14 H 5.433489 3.500467 3.672548 2.152634 2.646043 15 H 4.489337 2.823090 2.491729 2.150146 2.571132 16 O 1.976242 2.376217 2.649763 2.802355 1.980368 17 O 3.182811 2.814480 3.318680 2.466085 1.172897 18 H 3.397041 2.789921 2.729215 3.988673 4.940329 19 O 2.849285 1.422107 2.060657 2.338974 3.320760 20 O 2.647172 2.305104 2.525750 3.612665 4.402793 11 12 13 14 15 11 H 0.000000 12 C 2.198420 0.000000 13 H 2.626011 1.095013 0.000000 14 H 2.497401 1.088499 1.763569 0.000000 15 H 3.087253 1.090374 1.764255 1.768108 0.000000 16 O 3.468092 3.791845 4.595960 4.406502 3.618259 17 O 2.919699 3.411722 4.381916 3.702020 3.435917 18 H 4.298770 4.607089 4.229364 5.613928 4.849364 19 O 2.471475 3.314496 3.202379 4.198222 3.817528 20 O 3.861400 4.514506 4.343880 5.488354 4.796796 16 17 18 19 20 16 O 0.000000 17 O 1.389786 0.000000 18 H 4.795312 5.543905 0.000000 19 O 3.648569 4.039749 1.871936 0.000000 20 O 4.127501 4.890528 0.962374 1.428290 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 -0.345676 -1.865742 0.902078 2 1 0 0.229820 -1.458773 1.730224 3 1 0 -1.402214 -1.823575 1.158225 4 1 0 -0.057633 -2.906279 0.761491 5 6 0 -0.106813 -1.101762 -0.384084 6 1 0 -0.730618 -1.504396 -1.180805 7 6 0 -0.367391 0.427150 -0.273833 8 1 0 -0.404556 0.830736 -1.290072 9 6 0 0.705442 1.126210 0.516310 10 1 0 1.689245 0.207578 0.362297 11 1 0 0.535991 1.077417 1.589930 12 6 0 1.205769 2.444926 0.004254 13 1 0 0.403893 3.189951 0.035682 14 1 0 2.030784 2.820037 0.607139 15 1 0 1.542085 2.364218 -1.029812 16 8 0 1.207787 -1.236388 -0.904596 17 8 0 2.122478 -0.840787 0.064087 18 1 0 -3.075617 0.912785 -0.735711 19 8 0 -1.592953 0.711464 0.389153 20 8 0 -2.650957 0.128913 -0.373261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8285603 1.4639063 0.9539273 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.9161814983 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.9039285326 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.27D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts40.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000136 0.000426 0.003245 Ang= -0.38 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 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) = -497.816667974 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, 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 0.000005902 0.000000052 0.000001052 2 1 0.000000569 0.000001475 -0.000001443 3 1 0.000000386 0.000006281 -0.000001181 4 1 -0.000000077 0.000001007 0.000000592 5 6 0.000008297 -0.000000601 -0.000007567 6 1 -0.000004096 -0.000005179 0.000000401 7 6 -0.000033639 0.000016723 0.000017537 8 1 -0.000002770 -0.000000771 0.000001714 9 6 0.000015989 -0.000014990 0.000009350 10 1 -0.000007069 0.000022544 -0.000002894 11 1 -0.000011766 0.000009205 -0.000003033 12 6 -0.000003750 0.000003222 -0.000002343 13 1 0.000001325 -0.000001794 0.000000798 14 1 0.000000141 -0.000001941 -0.000002542 15 1 -0.000003108 -0.000000105 0.000001105 16 8 0.000020569 0.000016086 0.000036084 17 8 -0.000014525 -0.000037194 -0.000029392 18 1 0.000007353 -0.000017034 0.000001662 19 8 0.000039069 -0.000009123 -0.000007595 20 8 -0.000018799 0.000012137 -0.000012302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039069 RMS 0.000013238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041553 RMS 0.000008244 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.22888 0.00121 0.00231 0.00281 0.00618 Eigenvalues --- 0.01020 0.01186 0.02279 0.02920 0.03848 Eigenvalues --- 0.04257 0.04453 0.04664 0.05356 0.05575 Eigenvalues --- 0.05651 0.06457 0.06843 0.07731 0.09911 Eigenvalues --- 0.11006 0.11862 0.12272 0.13264 0.14078 Eigenvalues --- 0.14499 0.15045 0.15270 0.17009 0.18305 Eigenvalues --- 0.19582 0.21490 0.22527 0.23577 0.25349 Eigenvalues --- 0.26642 0.28395 0.29218 0.30246 0.30790 Eigenvalues --- 0.31719 0.32667 0.32967 0.33254 0.33502 Eigenvalues --- 0.33540 0.33698 0.33779 0.34126 0.38975 Eigenvalues --- 0.47042 0.48831 0.61838 1.14631 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.92575 0.15636 0.11681 0.10977 0.10839 A18 D21 D25 D9 D2 1 -0.07559 0.06341 -0.06225 0.05732 -0.05598 RFO step: Lambda0=2.669503799D-09 Lambda=-4.14474686D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042353 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05507 0.00000 0.00000 0.00000 0.00000 2.05506 R2 2.05595 0.00000 0.00000 0.00000 0.00000 2.05595 R3 2.05750 0.00000 0.00000 -0.00001 -0.00001 2.05750 R4 2.86275 -0.00001 0.00000 -0.00001 -0.00001 2.86274 R5 2.05799 0.00000 0.00000 0.00001 0.00001 2.05800 R6 2.93828 0.00000 0.00000 0.00003 0.00003 2.93832 R7 2.68396 0.00000 0.00000 -0.00003 -0.00003 2.68393 R8 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R9 2.84338 0.00000 0.00000 0.00001 0.00001 2.84339 R10 2.68739 -0.00003 0.00000 -0.00012 -0.00012 2.68727 R11 2.05603 0.00000 0.00000 -0.00001 -0.00001 2.05602 R12 2.83556 0.00000 0.00000 -0.00001 -0.00001 2.83555 R13 2.21645 0.00002 0.00000 -0.00015 -0.00015 2.21630 R14 2.06928 0.00000 0.00000 -0.00001 -0.00001 2.06927 R15 2.05696 0.00000 0.00000 0.00000 0.00000 2.05697 R16 2.06051 0.00000 0.00000 -0.00001 -0.00001 2.06050 R17 2.62632 -0.00004 0.00000 -0.00010 -0.00010 2.62621 R18 1.81862 -0.00002 0.00000 -0.00003 -0.00003 1.81859 R19 2.69908 0.00002 0.00000 0.00003 0.00003 2.69911 A1 1.89665 0.00000 0.00000 0.00000 0.00000 1.89665 A2 1.89228 0.00000 0.00000 0.00001 0.00001 1.89229 A3 1.95451 0.00000 0.00000 -0.00004 -0.00004 1.95447 A4 1.90113 0.00000 0.00000 0.00003 0.00003 1.90116 A5 1.91077 -0.00001 0.00000 -0.00004 -0.00004 1.91073 A6 1.90776 0.00000 0.00000 0.00004 0.00004 1.90780 A7 1.92234 0.00000 0.00000 -0.00001 -0.00001 1.92234 A8 1.99244 -0.00002 0.00000 -0.00009 -0.00009 1.99236 A9 1.99247 0.00000 0.00000 -0.00001 -0.00001 1.99246 A10 1.89591 0.00000 0.00000 0.00002 0.00002 1.89594 A11 1.79981 0.00000 0.00000 0.00005 0.00005 1.79987 A12 1.84867 0.00001 0.00000 0.00003 0.00003 1.84870 A13 1.87817 0.00000 0.00000 0.00000 0.00000 1.87817 A14 1.95475 -0.00001 0.00000 -0.00005 -0.00005 1.95469 A15 1.95419 0.00000 0.00000 0.00000 0.00000 1.95419 A16 1.91836 0.00000 0.00000 0.00000 0.00000 1.91837 A17 1.90711 0.00000 0.00000 0.00001 0.00001 1.90712 A18 1.85122 0.00000 0.00000 0.00005 0.00005 1.85127 A19 1.96742 0.00000 0.00000 -0.00004 -0.00004 1.96738 A20 2.05652 0.00000 0.00000 0.00001 0.00001 2.05653 A21 2.01317 0.00000 0.00000 -0.00005 -0.00005 2.01312 A22 1.92195 0.00000 0.00000 -0.00001 -0.00001 1.92193 A23 1.94612 0.00000 0.00000 -0.00001 -0.00001 1.94612 A24 1.94059 0.00000 0.00000 0.00001 0.00001 1.94060 A25 1.88039 0.00000 0.00000 -0.00002 -0.00002 1.88037 A26 1.87911 0.00000 0.00000 0.00003 0.00003 1.87914 A27 1.89335 0.00000 0.00000 0.00000 0.00000 1.89336 A28 1.90367 0.00002 0.00000 0.00003 0.00003 1.90370 A29 1.76047 -0.00001 0.00000 -0.00001 -0.00001 1.76046 A30 1.88386 0.00000 0.00000 0.00002 0.00002 1.88388 A31 1.76776 0.00001 0.00000 0.00005 0.00005 1.76780 D1 -3.09633 0.00000 0.00000 -0.00047 -0.00047 -3.09679 D2 -0.95817 0.00000 0.00000 -0.00050 -0.00050 -0.95867 D3 1.17206 0.00000 0.00000 -0.00053 -0.00053 1.17154 D4 -0.99153 0.00000 0.00000 -0.00052 -0.00052 -0.99205 D5 1.14662 0.00000 0.00000 -0.00055 -0.00055 1.14607 D6 -3.00633 0.00000 0.00000 -0.00058 -0.00058 -3.00690 D7 1.08959 0.00000 0.00000 -0.00048 -0.00048 1.08911 D8 -3.05544 0.00000 0.00000 -0.00052 -0.00052 -3.05596 D9 -0.92521 0.00000 0.00000 -0.00054 -0.00054 -0.92575 D10 -2.90513 0.00000 0.00000 -0.00012 -0.00012 -2.90526 D11 1.26781 0.00000 0.00000 -0.00009 -0.00009 1.26771 D12 -0.80915 0.00000 0.00000 -0.00012 -0.00012 -0.80926 D13 -0.75261 0.00000 0.00000 -0.00017 -0.00017 -0.75279 D14 -2.86286 -0.00001 0.00000 -0.00014 -0.00014 -2.86300 D15 1.34337 -0.00001 0.00000 -0.00016 -0.00016 1.34321 D16 1.17072 0.00000 0.00000 -0.00009 -0.00009 1.17063 D17 -0.93953 0.00000 0.00000 -0.00006 -0.00006 -0.93958 D18 -3.01648 0.00000 0.00000 -0.00008 -0.00008 -3.01656 D19 -0.98302 0.00000 0.00000 0.00014 0.00014 -0.98288 D20 -3.06831 0.00000 0.00000 0.00012 0.00012 -3.06819 D21 1.22430 -0.00001 0.00000 0.00006 0.00006 1.22436 D22 -1.46215 0.00000 0.00000 -0.00012 -0.00012 -1.46227 D23 2.40833 0.00000 0.00000 -0.00001 -0.00001 2.40832 D24 2.73422 0.00000 0.00000 -0.00009 -0.00009 2.73413 D25 0.32151 0.00000 0.00000 0.00003 0.00003 0.32154 D26 0.67458 -0.00001 0.00000 -0.00012 -0.00012 0.67445 D27 -1.73813 0.00000 0.00000 -0.00001 -0.00001 -1.73814 D28 -1.06178 0.00000 0.00000 -0.00005 -0.00005 -1.06183 D29 1.01722 0.00000 0.00000 -0.00005 -0.00005 1.01717 D30 3.08432 0.00000 0.00000 -0.00001 -0.00001 3.08431 D31 1.13365 0.00000 0.00000 0.00088 0.00088 1.13453 D32 -3.06311 0.00000 0.00000 0.00085 0.00085 -3.06226 D33 -0.94764 0.00000 0.00000 0.00085 0.00085 -0.94679 D34 -1.26050 0.00000 0.00000 0.00099 0.00099 -1.25951 D35 0.82593 0.00000 0.00000 0.00096 0.00096 0.82689 D36 2.94141 0.00000 0.00000 0.00096 0.00096 2.94236 D37 -0.89388 -0.00002 0.00000 -0.00006 -0.00006 -0.89394 D38 -1.90640 0.00001 0.00000 0.00089 0.00089 -1.90551 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001817 0.001800 NO RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-1.938898D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326430 -1.869676 0.903213 2 1 0 0.258243 -1.463065 1.725079 3 1 0 -1.379504 -1.834836 1.174290 4 1 0 -0.034349 -2.907856 0.753828 5 6 0 -0.110071 -1.098460 -0.382605 6 1 0 -0.742278 -1.501443 -1.172505 7 6 0 -0.378705 0.428268 -0.261686 8 1 0 -0.432267 0.836256 -1.275433 9 6 0 0.700470 1.130426 0.517000 10 1 0 1.687939 0.218637 0.345103 11 1 0 0.545940 1.075712 1.592580 12 6 0 1.185534 2.454598 0.004349 13 1 0 0.379797 3.194635 0.051053 14 1 0 2.016923 2.831699 0.597156 15 1 0 1.507371 2.380964 -1.034833 16 8 0 1.198055 -1.222421 -0.921695 17 8 0 2.123475 -0.825562 0.036144 18 1 0 -3.095469 0.898850 -0.685056 19 8 0 -1.596803 0.701764 0.419229 20 8 0 -2.661485 0.116076 -0.331425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087492 0.000000 3 H 1.087962 1.767427 0.000000 4 H 1.088781 1.765321 1.771328 0.000000 5 C 1.514897 2.170467 2.139539 2.138020 0.000000 6 H 2.148751 3.065699 2.454517 2.487955 1.089046 7 C 2.576873 2.816040 2.860991 3.504223 1.554891 8 H 3.475596 3.842754 3.746082 4.277221 2.155012 9 C 3.194416 2.895033 3.681182 4.111419 2.536572 10 H 2.954695 2.603169 3.783320 3.592811 2.344599 11 H 3.148264 2.558459 3.514767 4.112062 3.009772 12 C 4.668334 4.378226 5.132974 5.550292 3.801651 13 H 5.183839 4.950890 5.445400 6.156769 4.342660 14 H 5.261930 4.775999 5.800461 6.097110 4.574952 15 H 5.018644 4.894282 5.566618 5.792049 3.892032 16 O 2.464403 2.818966 3.378167 2.677104 1.420274 17 O 2.800717 2.595766 3.819014 3.083378 2.288788 18 H 4.225508 4.757603 3.724882 5.092333 3.604626 19 O 2.908675 3.135750 2.655499 3.947477 2.468626 20 O 3.304546 3.904831 2.777896 4.150154 2.826203 6 7 8 9 10 6 H 0.000000 7 C 2.164616 0.000000 8 H 2.360411 1.094077 0.000000 9 C 3.444224 1.504658 2.140664 0.000000 10 H 3.341820 2.164060 2.739136 1.354992 0.000000 11 H 3.993360 2.170819 3.039692 1.088001 1.896032 12 C 4.555404 2.573641 2.621860 1.500510 2.316904 13 H 4.980893 2.885466 2.825060 2.140303 3.264087 14 H 5.433323 3.500446 3.672453 2.152627 2.645724 15 H 4.489204 2.822775 2.491226 2.150144 2.571476 16 O 1.976271 2.376249 2.649761 2.802378 1.980256 17 O 3.182795 2.814551 3.318688 2.466182 1.172817 18 H 3.396546 2.789534 2.728573 3.988448 4.940133 19 O 2.849201 1.422043 2.060609 2.338968 3.320909 20 O 2.647100 2.305084 2.525712 3.612682 4.402919 11 12 13 14 15 11 H 0.000000 12 C 2.198383 0.000000 13 H 2.625595 1.095010 0.000000 14 H 2.497630 1.088500 1.763556 0.000000 15 H 3.087286 1.090367 1.764265 1.768104 0.000000 16 O 3.468176 3.791858 4.596321 4.406057 3.618406 17 O 2.919923 3.411773 4.382079 3.701574 3.436333 18 H 4.298694 4.606802 4.229653 5.613958 4.848210 19 O 2.471424 3.314506 3.202641 4.198487 3.817054 20 O 3.861382 4.514530 4.344331 5.488567 4.796234 16 17 18 19 20 16 O 0.000000 17 O 1.389731 0.000000 18 H 4.794803 5.543564 0.000000 19 O 3.648533 4.039795 1.871974 0.000000 20 O 4.127473 4.890565 0.962358 1.428306 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 -0.345285 -1.865647 0.902233 2 1 0 0.230630 -1.458778 1.730133 3 1 0 -1.401721 -1.823116 1.158741 4 1 0 -0.057602 -2.906276 0.761614 5 6 0 -0.106673 -1.101779 -0.384034 6 1 0 -0.730529 -1.504581 -1.180637 7 6 0 -0.367511 0.427109 -0.273799 8 1 0 -0.404737 0.830677 -1.290042 9 6 0 0.705261 1.126296 0.516324 10 1 0 1.689340 0.207705 0.362111 11 1 0 0.535753 1.077549 1.589933 12 6 0 1.205421 2.445075 0.004277 13 1 0 0.403701 3.190225 0.036578 14 1 0 2.030964 2.819859 0.606646 15 1 0 1.540929 2.364626 -1.030064 16 8 0 1.207889 -1.236237 -0.904636 17 8 0 2.122599 -0.840564 0.063920 18 1 0 -3.075301 0.912279 -0.736382 19 8 0 -1.593066 0.711209 0.389157 20 8 0 -2.651010 0.128530 -0.373272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8285930 1.4638868 0.9539467 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.9196049067 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.9073516982 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.27D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts40.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000018 -0.000066 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 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) = -497.816667996 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, 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 0.000000194 0.000000130 0.000000832 2 1 0.000000264 0.000000340 0.000000550 3 1 0.000000367 0.000000180 0.000000716 4 1 0.000000297 0.000000155 0.000000923 5 6 -0.000000118 -0.000000267 0.000000153 6 1 0.000000676 -0.000000747 0.000000579 7 6 0.000002483 -0.000000461 -0.000000945 8 1 0.000000058 -0.000000488 -0.000000500 9 6 0.000003263 -0.000002435 -0.000002007 10 1 -0.000003746 0.000002103 0.000001778 11 1 0.000000719 -0.000000099 -0.000000410 12 6 -0.000000020 0.000000419 0.000000075 13 1 -0.000000793 -0.000000167 -0.000001504 14 1 -0.000000809 0.000000279 -0.000000810 15 1 -0.000000204 -0.000000077 -0.000000731 16 8 -0.000003611 -0.000002088 -0.000003318 17 8 0.000003316 0.000004288 0.000004442 18 1 -0.000000439 0.000000314 -0.000000820 19 8 -0.000002692 0.000000404 0.000000465 20 8 0.000000795 -0.000001783 0.000000532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004442 RMS 0.000001583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016275 RMS 0.000002949 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22851 0.00099 0.00232 0.00276 0.00610 Eigenvalues --- 0.01023 0.01187 0.02294 0.02922 0.03850 Eigenvalues --- 0.04258 0.04454 0.04664 0.05356 0.05575 Eigenvalues --- 0.05651 0.06456 0.06843 0.07731 0.09912 Eigenvalues --- 0.11006 0.11862 0.12272 0.13264 0.14078 Eigenvalues --- 0.14499 0.15045 0.15271 0.17012 0.18305 Eigenvalues --- 0.19582 0.21488 0.22537 0.23584 0.25346 Eigenvalues --- 0.26648 0.28395 0.29232 0.30249 0.30803 Eigenvalues --- 0.31720 0.32671 0.32968 0.33254 0.33502 Eigenvalues --- 0.33541 0.33699 0.33779 0.34126 0.38981 Eigenvalues --- 0.47059 0.48833 0.61837 1.14704 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.92553 0.15639 0.11672 0.10979 0.10821 A18 D21 D25 D9 D35 1 -0.07567 0.06292 -0.06236 0.05988 -0.05697 RFO step: Lambda0=4.059924341D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R2 2.05595 0.00000 0.00000 0.00000 0.00000 2.05595 R3 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R4 2.86274 0.00000 0.00000 0.00000 0.00000 2.86274 R5 2.05800 0.00000 0.00000 0.00000 0.00000 2.05800 R6 2.93832 0.00000 0.00000 0.00000 0.00000 2.93831 R7 2.68393 -0.00001 0.00000 0.00000 0.00000 2.68393 R8 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R9 2.84339 0.00000 0.00000 0.00000 0.00000 2.84339 R10 2.68727 0.00000 0.00000 0.00001 0.00001 2.68728 R11 2.05602 0.00000 0.00000 0.00000 0.00000 2.05602 R12 2.83555 0.00000 0.00000 0.00000 0.00000 2.83555 R13 2.21630 0.00000 0.00000 -0.00004 -0.00004 2.21627 R14 2.06927 0.00000 0.00000 0.00000 0.00000 2.06927 R15 2.05697 0.00000 0.00000 0.00000 0.00000 2.05696 R16 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R17 2.62621 0.00001 0.00000 0.00003 0.00003 2.62624 R18 1.81859 0.00000 0.00000 0.00000 0.00000 1.81860 R19 2.69911 0.00000 0.00000 -0.00001 -0.00001 2.69910 A1 1.89665 0.00000 0.00000 0.00000 0.00000 1.89666 A2 1.89229 0.00000 0.00000 0.00000 0.00000 1.89229 A3 1.95447 0.00000 0.00000 0.00000 0.00000 1.95447 A4 1.90116 0.00000 0.00000 0.00000 0.00000 1.90115 A5 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A6 1.90780 0.00000 0.00000 0.00000 0.00000 1.90780 A7 1.92234 0.00000 0.00000 0.00000 0.00000 1.92233 A8 1.99236 0.00000 0.00000 0.00001 0.00001 1.99237 A9 1.99246 0.00000 0.00000 0.00000 0.00000 1.99246 A10 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A11 1.79987 0.00000 0.00000 0.00000 0.00000 1.79986 A12 1.84870 -0.00001 0.00000 0.00000 0.00000 1.84870 A13 1.87817 0.00000 0.00000 0.00000 0.00000 1.87817 A14 1.95469 -0.00001 0.00000 0.00000 0.00000 1.95469 A15 1.95419 0.00000 0.00000 0.00001 0.00001 1.95419 A16 1.91837 0.00000 0.00000 0.00000 0.00000 1.91836 A17 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A18 1.85127 0.00000 0.00000 0.00000 0.00000 1.85127 A19 1.96738 0.00000 0.00000 0.00001 0.00001 1.96739 A20 2.05653 0.00000 0.00000 0.00000 0.00000 2.05654 A21 2.01312 0.00000 0.00000 0.00001 0.00001 2.01313 A22 1.92193 0.00000 0.00000 0.00000 0.00000 1.92193 A23 1.94612 0.00000 0.00000 0.00000 0.00000 1.94612 A24 1.94060 0.00000 0.00000 0.00000 0.00000 1.94060 A25 1.88037 0.00000 0.00000 0.00001 0.00001 1.88038 A26 1.87914 0.00000 0.00000 -0.00001 -0.00001 1.87913 A27 1.89336 0.00000 0.00000 0.00000 0.00000 1.89336 A28 1.90370 -0.00002 0.00000 0.00000 0.00000 1.90370 A29 1.76046 0.00000 0.00000 0.00000 0.00000 1.76046 A30 1.88388 0.00000 0.00000 0.00000 0.00000 1.88388 A31 1.76780 0.00000 0.00000 0.00000 0.00000 1.76780 D1 -3.09679 0.00000 0.00000 -0.00016 -0.00016 -3.09695 D2 -0.95867 0.00000 0.00000 -0.00015 -0.00015 -0.95882 D3 1.17154 0.00000 0.00000 -0.00015 -0.00015 1.17139 D4 -0.99205 0.00000 0.00000 -0.00015 -0.00015 -0.99220 D5 1.14607 0.00000 0.00000 -0.00015 -0.00015 1.14592 D6 -3.00690 0.00000 0.00000 -0.00015 -0.00015 -3.00705 D7 1.08911 0.00000 0.00000 -0.00015 -0.00015 1.08895 D8 -3.05596 0.00000 0.00000 -0.00015 -0.00015 -3.05611 D9 -0.92575 0.00000 0.00000 -0.00015 -0.00015 -0.92590 D10 -2.90526 0.00000 0.00000 -0.00002 -0.00002 -2.90528 D11 1.26771 0.00000 0.00000 -0.00002 -0.00002 1.26769 D12 -0.80926 0.00000 0.00000 -0.00002 -0.00002 -0.80928 D13 -0.75279 0.00000 0.00000 -0.00002 -0.00002 -0.75281 D14 -2.86300 0.00000 0.00000 -0.00002 -0.00002 -2.86302 D15 1.34321 0.00000 0.00000 -0.00002 -0.00002 1.34319 D16 1.17063 0.00000 0.00000 -0.00003 -0.00003 1.17061 D17 -0.93958 0.00000 0.00000 -0.00002 -0.00002 -0.93960 D18 -3.01656 0.00000 0.00000 -0.00003 -0.00003 -3.01658 D19 -0.98288 0.00000 0.00000 -0.00003 -0.00003 -0.98291 D20 -3.06819 0.00000 0.00000 -0.00003 -0.00003 -3.06822 D21 1.22436 0.00000 0.00000 -0.00002 -0.00002 1.22433 D22 -1.46227 0.00000 0.00000 0.00006 0.00006 -1.46221 D23 2.40832 0.00000 0.00000 0.00004 0.00004 2.40836 D24 2.73413 0.00000 0.00000 0.00007 0.00007 2.73420 D25 0.32154 0.00000 0.00000 0.00004 0.00004 0.32158 D26 0.67445 0.00000 0.00000 0.00007 0.00007 0.67452 D27 -1.73814 0.00000 0.00000 0.00004 0.00004 -1.73810 D28 -1.06183 0.00000 0.00000 0.00000 0.00000 -1.06183 D29 1.01717 0.00000 0.00000 0.00000 0.00000 1.01717 D30 3.08431 0.00000 0.00000 0.00000 0.00000 3.08431 D31 1.13453 0.00000 0.00000 -0.00006 -0.00006 1.13446 D32 -3.06226 0.00000 0.00000 -0.00006 -0.00006 -3.06232 D33 -0.94679 0.00000 0.00000 -0.00005 -0.00005 -0.94684 D34 -1.25951 0.00000 0.00000 -0.00009 -0.00009 -1.25960 D35 0.82689 0.00000 0.00000 -0.00008 -0.00008 0.82681 D36 2.94236 0.00000 0.00000 -0.00008 -0.00008 2.94228 D37 -0.89394 0.00001 0.00000 0.00004 0.00004 -0.89390 D38 -1.90551 0.00000 0.00000 0.00003 0.00003 -1.90548 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000269 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-3.933141D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0875 -DE/DX = 0.0 ! ! R2 R(1,3) 1.088 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0888 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5149 -DE/DX = 0.0 ! ! R5 R(5,6) 1.089 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5549 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4203 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0941 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5047 -DE/DX = 0.0 ! ! R10 R(7,19) 1.422 -DE/DX = 0.0 ! ! R11 R(9,11) 1.088 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5005 -DE/DX = 0.0 ! ! R13 R(10,17) 1.1728 -DE/DX = 0.0 ! ! R14 R(12,13) 1.095 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0885 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0904 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3897 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9624 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4283 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6702 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4202 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.9829 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9282 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4765 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.3087 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.1418 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.1537 -DE/DX = 0.0 ! ! A9 A(1,5,16) 114.1597 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.6292 -DE/DX = 0.0 ! ! A11 A(6,5,16) 103.1248 -DE/DX = 0.0 ! ! A12 A(7,5,16) 105.9228 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.611 -DE/DX = 0.0 ! ! A14 A(5,7,9) 111.9957 -DE/DX = 0.0 ! ! A15 A(5,7,19) 111.9667 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.9142 -DE/DX = 0.0 ! ! A17 A(8,7,19) 109.2698 -DE/DX = 0.0 ! ! A18 A(9,7,19) 106.0698 -DE/DX = 0.0 ! ! A19 A(7,9,11) 112.7228 -DE/DX = 0.0 ! ! A20 A(7,9,12) 117.8306 -DE/DX = 0.0 ! ! A21 A(11,9,12) 115.3434 -DE/DX = 0.0 ! ! A22 A(9,12,13) 110.1187 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.5043 -DE/DX = 0.0 ! ! A24 A(9,12,15) 111.1883 -DE/DX = 0.0 ! ! A25 A(13,12,14) 107.7375 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.6666 -DE/DX = 0.0 ! ! A27 A(14,12,15) 108.4813 -DE/DX = 0.0 ! ! A28 A(5,16,17) 109.0738 -DE/DX = 0.0 ! ! A29 A(10,17,16) 100.8668 -DE/DX = 0.0 ! ! A30 A(7,19,20) 107.9384 -DE/DX = 0.0 ! ! A31 A(18,20,19) 101.2877 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -177.4331 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -54.9278 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 67.1242 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -56.8401 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 65.6652 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -172.2828 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 62.4012 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -175.0936 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -53.0416 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -166.4589 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 72.6346 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -46.3673 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -43.1314 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -164.0379 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 76.9602 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 67.0724 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -53.8341 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -172.8359 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -56.3147 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -175.7944 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 70.1504 -DE/DX = 0.0 ! ! D22 D(5,7,9,11) -83.7819 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) 137.9867 -DE/DX = 0.0 ! ! D24 D(8,7,9,11) 156.6542 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) 18.4227 -DE/DX = 0.0 ! ! D26 D(19,7,9,11) 38.6434 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) -99.5881 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) -60.8385 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) 58.2797 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) 176.7178 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 65.0036 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) -175.4547 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -54.247 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) -72.1644 -DE/DX = 0.0 ! ! D35 D(11,9,12,14) 47.3773 -DE/DX = 0.0 ! ! D36 D(11,9,12,15) 168.5851 -DE/DX = 0.0 ! ! D37 D(5,16,17,10) -51.2191 -DE/DX = 0.0 ! ! D38 D(7,19,20,18) -109.1776 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326430 -1.869676 0.903213 2 1 0 0.258243 -1.463065 1.725079 3 1 0 -1.379504 -1.834836 1.174290 4 1 0 -0.034349 -2.907856 0.753828 5 6 0 -0.110071 -1.098460 -0.382605 6 1 0 -0.742278 -1.501443 -1.172505 7 6 0 -0.378705 0.428268 -0.261686 8 1 0 -0.432267 0.836256 -1.275433 9 6 0 0.700470 1.130426 0.517000 10 1 0 1.687939 0.218637 0.345103 11 1 0 0.545940 1.075712 1.592580 12 6 0 1.185534 2.454598 0.004349 13 1 0 0.379797 3.194635 0.051053 14 1 0 2.016923 2.831699 0.597156 15 1 0 1.507371 2.380964 -1.034833 16 8 0 1.198055 -1.222421 -0.921695 17 8 0 2.123475 -0.825562 0.036144 18 1 0 -3.095469 0.898850 -0.685056 19 8 0 -1.596803 0.701764 0.419229 20 8 0 -2.661485 0.116076 -0.331425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087492 0.000000 3 H 1.087962 1.767427 0.000000 4 H 1.088781 1.765321 1.771328 0.000000 5 C 1.514897 2.170467 2.139539 2.138020 0.000000 6 H 2.148751 3.065699 2.454517 2.487955 1.089046 7 C 2.576873 2.816040 2.860991 3.504223 1.554891 8 H 3.475596 3.842754 3.746082 4.277221 2.155012 9 C 3.194416 2.895033 3.681182 4.111419 2.536572 10 H 2.954695 2.603169 3.783320 3.592811 2.344599 11 H 3.148264 2.558459 3.514767 4.112062 3.009772 12 C 4.668334 4.378226 5.132974 5.550292 3.801651 13 H 5.183839 4.950890 5.445400 6.156769 4.342660 14 H 5.261930 4.775999 5.800461 6.097110 4.574952 15 H 5.018644 4.894282 5.566618 5.792049 3.892032 16 O 2.464403 2.818966 3.378167 2.677104 1.420274 17 O 2.800717 2.595766 3.819014 3.083378 2.288788 18 H 4.225508 4.757603 3.724882 5.092333 3.604626 19 O 2.908675 3.135750 2.655499 3.947477 2.468626 20 O 3.304546 3.904831 2.777896 4.150154 2.826203 6 7 8 9 10 6 H 0.000000 7 C 2.164616 0.000000 8 H 2.360411 1.094077 0.000000 9 C 3.444224 1.504658 2.140664 0.000000 10 H 3.341820 2.164060 2.739136 1.354992 0.000000 11 H 3.993360 2.170819 3.039692 1.088001 1.896032 12 C 4.555404 2.573641 2.621860 1.500510 2.316904 13 H 4.980893 2.885466 2.825060 2.140303 3.264087 14 H 5.433323 3.500446 3.672453 2.152627 2.645724 15 H 4.489204 2.822775 2.491226 2.150144 2.571476 16 O 1.976271 2.376249 2.649761 2.802378 1.980256 17 O 3.182795 2.814551 3.318688 2.466182 1.172817 18 H 3.396546 2.789534 2.728573 3.988448 4.940133 19 O 2.849201 1.422043 2.060609 2.338968 3.320909 20 O 2.647100 2.305084 2.525712 3.612682 4.402919 11 12 13 14 15 11 H 0.000000 12 C 2.198383 0.000000 13 H 2.625595 1.095010 0.000000 14 H 2.497630 1.088500 1.763556 0.000000 15 H 3.087286 1.090367 1.764265 1.768104 0.000000 16 O 3.468176 3.791858 4.596321 4.406057 3.618406 17 O 2.919923 3.411773 4.382079 3.701574 3.436333 18 H 4.298694 4.606802 4.229653 5.613958 4.848210 19 O 2.471424 3.314506 3.202641 4.198487 3.817054 20 O 3.861382 4.514530 4.344331 5.488567 4.796234 16 17 18 19 20 16 O 0.000000 17 O 1.389731 0.000000 18 H 4.794803 5.543564 0.000000 19 O 3.648533 4.039795 1.871974 0.000000 20 O 4.127473 4.890565 0.962358 1.428306 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 -0.345285 -1.865647 0.902233 2 1 0 0.230630 -1.458778 1.730133 3 1 0 -1.401721 -1.823116 1.158741 4 1 0 -0.057602 -2.906276 0.761614 5 6 0 -0.106673 -1.101779 -0.384034 6 1 0 -0.730529 -1.504581 -1.180637 7 6 0 -0.367511 0.427109 -0.273799 8 1 0 -0.404737 0.830677 -1.290042 9 6 0 0.705261 1.126296 0.516324 10 1 0 1.689340 0.207705 0.362111 11 1 0 0.535753 1.077549 1.589933 12 6 0 1.205421 2.445075 0.004277 13 1 0 0.403701 3.190225 0.036578 14 1 0 2.030964 2.819859 0.606646 15 1 0 1.540929 2.364626 -1.030064 16 8 0 1.207889 -1.236237 -0.904636 17 8 0 2.122599 -0.840564 0.063920 18 1 0 -3.075301 0.912279 -0.736382 19 8 0 -1.593066 0.711209 0.389157 20 8 0 -2.651010 0.128530 -0.373272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8285930 1.4638868 0.9539467 ********************************************************************** 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 -- -19.33017 -19.32397 -19.32217 -19.31070 -10.35745 Alpha occ. eigenvalues -- -10.34980 -10.32070 -10.29525 -10.27586 -1.25309 Alpha occ. eigenvalues -- -1.24787 -1.03944 -0.99596 -0.90823 -0.85251 Alpha occ. eigenvalues -- -0.79518 -0.72281 -0.69888 -0.63664 -0.62000 Alpha occ. eigenvalues -- -0.60164 -0.57678 -0.56409 -0.55325 -0.53209 Alpha occ. eigenvalues -- -0.51356 -0.49902 -0.48590 -0.46689 -0.46572 Alpha occ. eigenvalues -- -0.45842 -0.43303 -0.42784 -0.40368 -0.37124 Alpha occ. eigenvalues -- -0.35175 -0.31096 Alpha virt. eigenvalues -- 0.02505 0.03337 0.03873 0.04244 0.05272 Alpha virt. eigenvalues -- 0.05532 0.05702 0.06089 0.07402 0.07863 Alpha virt. eigenvalues -- 0.07966 0.09541 0.09641 0.10101 0.11057 Alpha virt. eigenvalues -- 0.11483 0.11832 0.12154 0.12800 0.13289 Alpha virt. eigenvalues -- 0.13534 0.14112 0.14268 0.14578 0.15109 Alpha virt. eigenvalues -- 0.15734 0.16023 0.16188 0.17140 0.18101 Alpha virt. eigenvalues -- 0.18245 0.18602 0.19610 0.20231 0.21444 Alpha virt. eigenvalues -- 0.21752 0.21913 0.22361 0.22776 0.23379 Alpha virt. eigenvalues -- 0.23634 0.24202 0.24474 0.24690 0.25210 Alpha virt. eigenvalues -- 0.25777 0.26788 0.27188 0.27784 0.28278 Alpha virt. eigenvalues -- 0.28779 0.28978 0.29788 0.30318 0.30783 Alpha virt. eigenvalues -- 0.31165 0.31847 0.32316 0.32590 0.32982 Alpha virt. eigenvalues -- 0.33819 0.34355 0.34690 0.35391 0.36083 Alpha virt. eigenvalues -- 0.36644 0.36664 0.37190 0.37841 0.38336 Alpha virt. eigenvalues -- 0.38718 0.39146 0.39370 0.40041 0.40550 Alpha virt. eigenvalues -- 0.40809 0.41291 0.41746 0.42018 0.42710 Alpha virt. eigenvalues -- 0.43330 0.43868 0.44245 0.44842 0.44989 Alpha virt. eigenvalues -- 0.46013 0.46352 0.46713 0.47527 0.47776 Alpha virt. eigenvalues -- 0.48116 0.48511 0.49215 0.49681 0.50089 Alpha virt. eigenvalues -- 0.50665 0.50966 0.51909 0.52359 0.52930 Alpha virt. eigenvalues -- 0.53891 0.54560 0.55003 0.55685 0.56187 Alpha virt. eigenvalues -- 0.56643 0.57207 0.57536 0.58450 0.58733 Alpha virt. eigenvalues -- 0.59033 0.59758 0.60110 0.61035 0.61623 Alpha virt. eigenvalues -- 0.61964 0.63224 0.63712 0.64290 0.64561 Alpha virt. eigenvalues -- 0.65873 0.66193 0.67696 0.68033 0.69897 Alpha virt. eigenvalues -- 0.70408 0.71217 0.72559 0.72770 0.73565 Alpha virt. eigenvalues -- 0.74416 0.75634 0.76221 0.76983 0.77923 Alpha virt. eigenvalues -- 0.78083 0.78369 0.78662 0.79445 0.80013 Alpha virt. eigenvalues -- 0.80596 0.81757 0.82209 0.82896 0.83156 Alpha virt. eigenvalues -- 0.83961 0.84357 0.84943 0.85599 0.86673 Alpha virt. eigenvalues -- 0.87402 0.88119 0.88999 0.89584 0.90110 Alpha virt. eigenvalues -- 0.90798 0.91161 0.92352 0.92542 0.92959 Alpha virt. eigenvalues -- 0.93320 0.93987 0.94453 0.95501 0.96000 Alpha virt. eigenvalues -- 0.96489 0.97383 0.97486 0.98451 0.98571 Alpha virt. eigenvalues -- 1.00077 1.00686 1.01253 1.01816 1.02148 Alpha virt. eigenvalues -- 1.02510 1.03365 1.04847 1.05221 1.05863 Alpha virt. eigenvalues -- 1.06861 1.07358 1.07619 1.08070 1.09149 Alpha virt. eigenvalues -- 1.09883 1.10478 1.11076 1.11639 1.12099 Alpha virt. eigenvalues -- 1.12639 1.12984 1.13620 1.15008 1.15381 Alpha virt. eigenvalues -- 1.15735 1.17292 1.18346 1.19063 1.19683 Alpha virt. eigenvalues -- 1.20512 1.21529 1.22208 1.22583 1.23438 Alpha virt. eigenvalues -- 1.23677 1.24309 1.24786 1.25373 1.26243 Alpha virt. eigenvalues -- 1.26555 1.28075 1.29657 1.30182 1.30529 Alpha virt. eigenvalues -- 1.32012 1.32447 1.33375 1.35242 1.35584 Alpha virt. eigenvalues -- 1.36453 1.36752 1.37460 1.38050 1.38517 Alpha virt. eigenvalues -- 1.40140 1.41299 1.41972 1.43355 1.43634 Alpha virt. eigenvalues -- 1.44939 1.45145 1.45833 1.46909 1.47767 Alpha virt. eigenvalues -- 1.48561 1.49302 1.49879 1.50617 1.51391 Alpha virt. eigenvalues -- 1.51778 1.52561 1.53980 1.54764 1.55041 Alpha virt. eigenvalues -- 1.55555 1.56520 1.57207 1.58050 1.58620 Alpha virt. eigenvalues -- 1.59299 1.59863 1.60741 1.61780 1.61813 Alpha virt. eigenvalues -- 1.62830 1.63533 1.63633 1.64281 1.65656 Alpha virt. eigenvalues -- 1.66314 1.67323 1.68184 1.68981 1.69572 Alpha virt. eigenvalues -- 1.69946 1.71176 1.72347 1.73006 1.73742 Alpha virt. eigenvalues -- 1.74452 1.75362 1.76013 1.76915 1.77811 Alpha virt. eigenvalues -- 1.78980 1.79775 1.80469 1.81645 1.82022 Alpha virt. eigenvalues -- 1.82268 1.83570 1.84278 1.85196 1.85873 Alpha virt. eigenvalues -- 1.86852 1.88603 1.89343 1.90552 1.91208 Alpha virt. eigenvalues -- 1.91385 1.92520 1.93542 1.94588 1.95946 Alpha virt. eigenvalues -- 1.96607 1.97414 1.98637 1.99180 2.00103 Alpha virt. eigenvalues -- 2.01089 2.02691 2.03680 2.04352 2.07524 Alpha virt. eigenvalues -- 2.08495 2.09444 2.10302 2.10670 2.11135 Alpha virt. eigenvalues -- 2.13240 2.14047 2.14904 2.15709 2.16898 Alpha virt. eigenvalues -- 2.18544 2.20039 2.21040 2.22495 2.23189 Alpha virt. eigenvalues -- 2.25148 2.25599 2.25851 2.26896 2.28221 Alpha virt. eigenvalues -- 2.29453 2.30558 2.30943 2.32407 2.33044 Alpha virt. eigenvalues -- 2.34380 2.37613 2.37852 2.38612 2.39594 Alpha virt. eigenvalues -- 2.40735 2.41974 2.43538 2.44599 2.45288 Alpha virt. eigenvalues -- 2.47421 2.49568 2.50743 2.51315 2.53760 Alpha virt. eigenvalues -- 2.55046 2.57530 2.57803 2.59699 2.62114 Alpha virt. eigenvalues -- 2.63965 2.67172 2.68763 2.69948 2.70095 Alpha virt. eigenvalues -- 2.72119 2.73412 2.74582 2.76828 2.78423 Alpha virt. eigenvalues -- 2.79728 2.80633 2.82398 2.83917 2.87432 Alpha virt. eigenvalues -- 2.88647 2.89532 2.91627 2.92537 2.96688 Alpha virt. eigenvalues -- 2.97442 2.99340 3.01056 3.01770 3.03725 Alpha virt. eigenvalues -- 3.04537 3.07302 3.08376 3.13213 3.13253 Alpha virt. eigenvalues -- 3.15591 3.16859 3.19733 3.21759 3.22952 Alpha virt. eigenvalues -- 3.23889 3.24756 3.25507 3.27058 3.28398 Alpha virt. eigenvalues -- 3.32270 3.33166 3.34023 3.34972 3.37832 Alpha virt. eigenvalues -- 3.38961 3.39107 3.41597 3.43449 3.44237 Alpha virt. eigenvalues -- 3.45025 3.45657 3.47775 3.48795 3.49589 Alpha virt. eigenvalues -- 3.50029 3.51723 3.54095 3.55137 3.56668 Alpha virt. eigenvalues -- 3.57625 3.58535 3.59071 3.61335 3.62808 Alpha virt. eigenvalues -- 3.63199 3.64217 3.66354 3.66482 3.70868 Alpha virt. eigenvalues -- 3.71254 3.72424 3.73730 3.74794 3.74909 Alpha virt. eigenvalues -- 3.75716 3.77075 3.79258 3.80608 3.82009 Alpha virt. eigenvalues -- 3.82410 3.83810 3.85197 3.86504 3.87697 Alpha virt. eigenvalues -- 3.88056 3.90115 3.92907 3.94664 3.95211 Alpha virt. eigenvalues -- 3.95707 3.97747 3.98679 4.00251 4.02992 Alpha virt. eigenvalues -- 4.04345 4.05814 4.06526 4.08094 4.08597 Alpha virt. eigenvalues -- 4.09255 4.09517 4.11390 4.12505 4.13998 Alpha virt. eigenvalues -- 4.14927 4.17459 4.18237 4.19174 4.19920 Alpha virt. eigenvalues -- 4.22030 4.23208 4.23886 4.24994 4.28556 Alpha virt. eigenvalues -- 4.29220 4.31147 4.33098 4.34050 4.35978 Alpha virt. eigenvalues -- 4.37204 4.40194 4.40581 4.42757 4.43342 Alpha virt. eigenvalues -- 4.44484 4.45312 4.47681 4.49774 4.50852 Alpha virt. eigenvalues -- 4.51583 4.53649 4.54965 4.55559 4.56630 Alpha virt. eigenvalues -- 4.58122 4.60103 4.61789 4.62395 4.63761 Alpha virt. eigenvalues -- 4.65121 4.65730 4.67839 4.69596 4.71102 Alpha virt. eigenvalues -- 4.72591 4.73571 4.77648 4.78169 4.78984 Alpha virt. eigenvalues -- 4.82294 4.83343 4.84836 4.87886 4.89778 Alpha virt. eigenvalues -- 4.91044 4.93998 4.94515 4.94951 4.97224 Alpha virt. eigenvalues -- 4.98411 5.01251 5.03047 5.04097 5.05482 Alpha virt. eigenvalues -- 5.06492 5.08280 5.09193 5.09985 5.11985 Alpha virt. eigenvalues -- 5.15472 5.16377 5.16954 5.17781 5.19205 Alpha virt. eigenvalues -- 5.19526 5.23694 5.24636 5.26685 5.28826 Alpha virt. eigenvalues -- 5.29024 5.33120 5.33982 5.34719 5.36118 Alpha virt. eigenvalues -- 5.38153 5.40615 5.41563 5.44797 5.49368 Alpha virt. eigenvalues -- 5.50711 5.51520 5.53893 5.58298 5.60879 Alpha virt. eigenvalues -- 5.63363 5.65473 5.66618 5.69041 5.71244 Alpha virt. eigenvalues -- 5.73425 5.79016 5.81878 5.83896 5.86796 Alpha virt. eigenvalues -- 5.92072 5.93800 5.95574 5.97031 5.98277 Alpha virt. eigenvalues -- 5.99791 6.06508 6.08762 6.11641 6.17749 Alpha virt. eigenvalues -- 6.22421 6.27408 6.29242 6.31781 6.34417 Alpha virt. eigenvalues -- 6.41962 6.43625 6.45372 6.47696 6.49999 Alpha virt. eigenvalues -- 6.52103 6.55147 6.56921 6.58142 6.60813 Alpha virt. eigenvalues -- 6.63432 6.65916 6.68970 6.70320 6.72202 Alpha virt. eigenvalues -- 6.73595 6.76954 6.80501 6.80792 6.88343 Alpha virt. eigenvalues -- 6.90207 6.94406 6.96465 6.98312 7.00856 Alpha virt. eigenvalues -- 7.02763 7.04105 7.04766 7.07617 7.09605 Alpha virt. eigenvalues -- 7.12229 7.15247 7.17655 7.20519 7.24518 Alpha virt. eigenvalues -- 7.26633 7.33957 7.37934 7.45783 7.47921 Alpha virt. eigenvalues -- 7.54333 7.59277 7.62684 7.72658 7.83716 Alpha virt. eigenvalues -- 7.85910 7.97652 8.07053 8.22722 8.36184 Alpha virt. eigenvalues -- 8.44821 14.29908 14.97430 15.41811 15.58407 Alpha virt. eigenvalues -- 17.19073 17.51806 18.13151 18.54845 19.10953 Beta occ. eigenvalues -- -19.32937 -19.32376 -19.32036 -19.30002 -10.35760 Beta occ. eigenvalues -- -10.34944 -10.31324 -10.29535 -10.27582 -1.25051 Beta occ. eigenvalues -- -1.23600 -1.03676 -0.97779 -0.89583 -0.84805 Beta occ. eigenvalues -- -0.79293 -0.71437 -0.68663 -0.63339 -0.61188 Beta occ. eigenvalues -- -0.59598 -0.56396 -0.55943 -0.54951 -0.52043 Beta occ. eigenvalues -- -0.49674 -0.49620 -0.48067 -0.46503 -0.46187 Beta occ. eigenvalues -- -0.45046 -0.42588 -0.41139 -0.39724 -0.36702 Beta occ. eigenvalues -- -0.33340 Beta virt. eigenvalues -- -0.05221 0.02602 0.03416 0.03934 0.04289 Beta virt. eigenvalues -- 0.05380 0.05586 0.05783 0.06169 0.07450 Beta virt. eigenvalues -- 0.07924 0.08097 0.09718 0.09886 0.10186 Beta virt. eigenvalues -- 0.11149 0.11560 0.11912 0.12288 0.12974 Beta virt. eigenvalues -- 0.13396 0.13649 0.14213 0.14444 0.14670 Beta virt. eigenvalues -- 0.15180 0.15851 0.16211 0.16289 0.17250 Beta virt. eigenvalues -- 0.18156 0.18401 0.18898 0.19688 0.20342 Beta virt. eigenvalues -- 0.21560 0.21998 0.22001 0.22579 0.23021 Beta virt. eigenvalues -- 0.23511 0.23747 0.24302 0.24633 0.24782 Beta virt. eigenvalues -- 0.25344 0.25881 0.27125 0.27343 0.28102 Beta virt. eigenvalues -- 0.28376 0.28918 0.29120 0.29839 0.30431 Beta virt. eigenvalues -- 0.30871 0.31433 0.31945 0.32476 0.32659 Beta virt. eigenvalues -- 0.33058 0.33972 0.34578 0.34777 0.35620 Beta virt. eigenvalues -- 0.36183 0.36690 0.36845 0.37326 0.38000 Beta virt. eigenvalues -- 0.38437 0.38882 0.39321 0.39523 0.40257 Beta virt. eigenvalues -- 0.40775 0.41073 0.41473 0.41867 0.42083 Beta virt. eigenvalues -- 0.42852 0.43482 0.44096 0.44334 0.44985 Beta virt. eigenvalues -- 0.45232 0.46122 0.46431 0.46816 0.47788 Beta virt. eigenvalues -- 0.47867 0.48260 0.48616 0.49338 0.49799 Beta virt. eigenvalues -- 0.50354 0.50738 0.51050 0.51997 0.52433 Beta virt. eigenvalues -- 0.53019 0.54183 0.54718 0.55140 0.55822 Beta virt. eigenvalues -- 0.56278 0.56960 0.57346 0.57805 0.58508 Beta virt. eigenvalues -- 0.58795 0.59143 0.59849 0.60212 0.61237 Beta virt. eigenvalues -- 0.61724 0.62229 0.63302 0.63772 0.64466 Beta virt. eigenvalues -- 0.64654 0.65981 0.66298 0.67793 0.68119 Beta virt. eigenvalues -- 0.70001 0.70456 0.71434 0.72671 0.72826 Beta virt. eigenvalues -- 0.73641 0.74512 0.75706 0.76351 0.77066 Beta virt. eigenvalues -- 0.78026 0.78195 0.78424 0.78702 0.79588 Beta virt. eigenvalues -- 0.80063 0.80731 0.81818 0.82323 0.83038 Beta virt. eigenvalues -- 0.83225 0.84008 0.84433 0.85038 0.85804 Beta virt. eigenvalues -- 0.86855 0.87482 0.88235 0.89098 0.89700 Beta virt. eigenvalues -- 0.90182 0.90893 0.91261 0.92421 0.92704 Beta virt. eigenvalues -- 0.93042 0.93406 0.94161 0.94561 0.95617 Beta virt. eigenvalues -- 0.96102 0.96566 0.97507 0.97806 0.98566 Beta virt. eigenvalues -- 0.98676 1.00254 1.00751 1.01367 1.01916 Beta virt. eigenvalues -- 1.02223 1.02573 1.03446 1.04948 1.05309 Beta virt. eigenvalues -- 1.05947 1.06977 1.07469 1.07717 1.08171 Beta virt. eigenvalues -- 1.09254 1.10015 1.10615 1.11111 1.11700 Beta virt. eigenvalues -- 1.12191 1.12733 1.13112 1.13715 1.15096 Beta virt. eigenvalues -- 1.15425 1.15813 1.17445 1.18376 1.19201 Beta virt. eigenvalues -- 1.19702 1.20585 1.21561 1.22268 1.22659 Beta virt. eigenvalues -- 1.23509 1.23746 1.24386 1.24847 1.25499 Beta virt. eigenvalues -- 1.26280 1.26718 1.28152 1.29721 1.30259 Beta virt. eigenvalues -- 1.30593 1.32087 1.32533 1.33448 1.35341 Beta virt. eigenvalues -- 1.35665 1.36500 1.36800 1.37545 1.38072 Beta virt. eigenvalues -- 1.38557 1.40214 1.41386 1.42022 1.43466 Beta virt. eigenvalues -- 1.43679 1.45067 1.45271 1.45900 1.47014 Beta virt. eigenvalues -- 1.47907 1.48648 1.49432 1.49977 1.50755 Beta virt. eigenvalues -- 1.51460 1.51859 1.52771 1.54080 1.54867 Beta virt. eigenvalues -- 1.55277 1.55697 1.56677 1.57318 1.58155 Beta virt. eigenvalues -- 1.58730 1.59535 1.60163 1.60938 1.61897 Beta virt. eigenvalues -- 1.61933 1.62943 1.63608 1.63717 1.64418 Beta virt. eigenvalues -- 1.65773 1.66498 1.67404 1.68452 1.69086 Beta virt. eigenvalues -- 1.69654 1.70055 1.71372 1.72617 1.73175 Beta virt. eigenvalues -- 1.74107 1.74604 1.75596 1.76204 1.77084 Beta virt. eigenvalues -- 1.77962 1.79048 1.79923 1.80621 1.81747 Beta virt. eigenvalues -- 1.82219 1.82399 1.83692 1.84486 1.85414 Beta virt. eigenvalues -- 1.86018 1.86979 1.88690 1.89470 1.90740 Beta virt. eigenvalues -- 1.91344 1.91662 1.92814 1.93712 1.94686 Beta virt. eigenvalues -- 1.96223 1.96773 1.97530 1.98982 1.99295 Beta virt. eigenvalues -- 2.00299 2.01277 2.02941 2.03817 2.04590 Beta virt. eigenvalues -- 2.07672 2.08664 2.09677 2.10525 2.10887 Beta virt. eigenvalues -- 2.11268 2.13438 2.14194 2.15051 2.15926 Beta virt. eigenvalues -- 2.17136 2.18769 2.20296 2.21343 2.22610 Beta virt. eigenvalues -- 2.23385 2.25386 2.25897 2.25990 2.27220 Beta virt. eigenvalues -- 2.28373 2.29592 2.30903 2.31379 2.32569 Beta virt. eigenvalues -- 2.33406 2.34523 2.37799 2.38062 2.38868 Beta virt. eigenvalues -- 2.39812 2.40955 2.42129 2.43691 2.44858 Beta virt. eigenvalues -- 2.45436 2.47699 2.49810 2.51267 2.51530 Beta virt. eigenvalues -- 2.54103 2.55280 2.57908 2.58116 2.59870 Beta virt. eigenvalues -- 2.62458 2.64257 2.67445 2.69024 2.70152 Beta virt. eigenvalues -- 2.70315 2.72312 2.73619 2.74734 2.77020 Beta virt. eigenvalues -- 2.78638 2.79952 2.80863 2.82721 2.84102 Beta virt. eigenvalues -- 2.87765 2.89030 2.89772 2.91917 2.92905 Beta virt. eigenvalues -- 2.97220 2.97921 2.99556 3.01256 3.02182 Beta virt. eigenvalues -- 3.04040 3.04772 3.07515 3.08640 3.13415 Beta virt. eigenvalues -- 3.13566 3.15956 3.17066 3.19953 3.22210 Beta virt. eigenvalues -- 3.23142 3.24104 3.24987 3.25731 3.27239 Beta virt. eigenvalues -- 3.28795 3.32614 3.33582 3.34305 3.35102 Beta virt. eigenvalues -- 3.38050 3.39179 3.39382 3.41934 3.43912 Beta virt. eigenvalues -- 3.44448 3.45198 3.46102 3.48101 3.49012 Beta virt. eigenvalues -- 3.49761 3.50469 3.51883 3.54363 3.55375 Beta virt. eigenvalues -- 3.57042 3.57740 3.58898 3.59286 3.61606 Beta virt. eigenvalues -- 3.63376 3.63778 3.64507 3.66486 3.66659 Beta virt. eigenvalues -- 3.71214 3.71598 3.72885 3.74031 3.75130 Beta virt. eigenvalues -- 3.75226 3.75975 3.77139 3.79485 3.80861 Beta virt. eigenvalues -- 3.82183 3.82653 3.84026 3.85795 3.86835 Beta virt. eigenvalues -- 3.88074 3.88324 3.90385 3.93634 3.94957 Beta virt. eigenvalues -- 3.95376 3.95897 3.98176 3.99057 4.00609 Beta virt. eigenvalues -- 4.03269 4.04543 4.05969 4.06760 4.08362 Beta virt. eigenvalues -- 4.08865 4.09489 4.09838 4.11507 4.12756 Beta virt. eigenvalues -- 4.14145 4.15699 4.17997 4.18426 4.19370 Beta virt. eigenvalues -- 4.20182 4.22286 4.23574 4.24190 4.25205 Beta virt. eigenvalues -- 4.28787 4.29425 4.31585 4.33633 4.34404 Beta virt. eigenvalues -- 4.36275 4.37489 4.40529 4.40724 4.43026 Beta virt. eigenvalues -- 4.43567 4.44686 4.45565 4.47748 4.49852 Beta virt. eigenvalues -- 4.51044 4.51919 4.53905 4.55343 4.55819 Beta virt. eigenvalues -- 4.57012 4.58260 4.60335 4.61914 4.62668 Beta virt. eigenvalues -- 4.64002 4.65254 4.65879 4.68169 4.69697 Beta virt. eigenvalues -- 4.71380 4.72820 4.73876 4.77711 4.78609 Beta virt. eigenvalues -- 4.79279 4.82584 4.83569 4.84962 4.88190 Beta virt. eigenvalues -- 4.89946 4.91206 4.94142 4.94949 4.95297 Beta virt. eigenvalues -- 4.97445 4.98550 5.01448 5.03216 5.04296 Beta virt. eigenvalues -- 5.05803 5.06758 5.08497 5.09543 5.10168 Beta virt. eigenvalues -- 5.12282 5.15658 5.16561 5.17126 5.18069 Beta virt. eigenvalues -- 5.19353 5.19677 5.23848 5.24786 5.26962 Beta virt. eigenvalues -- 5.29027 5.29228 5.33267 5.34273 5.34965 Beta virt. eigenvalues -- 5.36313 5.38359 5.40851 5.41772 5.45007 Beta virt. eigenvalues -- 5.49854 5.50856 5.51736 5.54064 5.58484 Beta virt. eigenvalues -- 5.61112 5.63819 5.65828 5.66953 5.69344 Beta virt. eigenvalues -- 5.71481 5.73757 5.79853 5.82130 5.84962 Beta virt. eigenvalues -- 5.87085 5.92207 5.94196 5.95672 5.97224 Beta virt. eigenvalues -- 5.98441 5.99962 6.06784 6.08934 6.11946 Beta virt. eigenvalues -- 6.17871 6.22923 6.27532 6.29729 6.32212 Beta virt. eigenvalues -- 6.35004 6.42783 6.43736 6.46151 6.48095 Beta virt. eigenvalues -- 6.50185 6.52287 6.55428 6.57096 6.58439 Beta virt. eigenvalues -- 6.61019 6.64274 6.66422 6.69197 6.71152 Beta virt. eigenvalues -- 6.72663 6.74831 6.77118 6.80605 6.81274 Beta virt. eigenvalues -- 6.88601 6.90280 6.96133 6.96590 6.98600 Beta virt. eigenvalues -- 7.01394 7.03047 7.04901 7.05733 7.08459 Beta virt. eigenvalues -- 7.09886 7.13324 7.16084 7.18548 7.21381 Beta virt. eigenvalues -- 7.25842 7.27326 7.34322 7.39013 7.46954 Beta virt. eigenvalues -- 7.48475 7.55596 7.60850 7.63151 7.72798 Beta virt. eigenvalues -- 7.83973 7.87160 7.99797 8.08667 8.22873 Beta virt. eigenvalues -- 8.36309 8.45335 14.31271 14.97574 15.42003 Beta virt. eigenvalues -- 15.58479 17.19542 17.51871 18.13178 18.55478 Beta virt. eigenvalues -- 19.10998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.355262 0.391365 0.316748 0.472558 -0.319872 -0.169376 2 H 0.391365 0.382886 -0.017243 -0.009990 -0.020587 0.005598 3 H 0.316748 -0.017243 0.360826 0.007854 0.028655 -0.004811 4 H 0.472558 -0.009990 0.007854 0.377595 -0.041491 -0.036529 5 C -0.319872 -0.020587 0.028655 -0.041491 5.887142 0.371867 6 H -0.169376 0.005598 -0.004811 -0.036529 0.371867 0.716081 7 C 0.046683 -0.029083 0.000668 0.003214 -0.052550 -0.189738 8 H 0.025497 0.002049 -0.002271 -0.000093 -0.109324 -0.064092 9 C -0.053330 0.009436 0.002178 -0.000431 0.086989 0.019881 10 H -0.002356 -0.001777 -0.002253 -0.003663 0.009560 0.018484 11 H 0.001862 0.008497 -0.003391 -0.000158 0.002326 0.001149 12 C -0.010271 -0.004493 0.001809 -0.000315 -0.040533 -0.003658 13 H -0.000547 -0.000369 -0.000077 0.000065 0.005279 0.000437 14 H -0.000749 -0.000843 0.000140 -0.000009 -0.011970 -0.000902 15 H 0.001004 0.000306 0.000320 -0.000114 0.008136 0.000561 16 O 0.074953 -0.002041 -0.009454 0.001283 -0.411162 -0.040587 17 O -0.021551 0.012031 0.002981 0.000047 -0.019101 0.005937 18 H -0.001196 -0.000189 0.002773 -0.000152 0.000817 -0.004902 19 O 0.015704 0.003037 0.009145 0.000757 0.075420 0.011595 20 O 0.009048 0.000439 -0.018357 0.001142 -0.035182 -0.002421 7 8 9 10 11 12 1 C 0.046683 0.025497 -0.053330 -0.002356 0.001862 -0.010271 2 H -0.029083 0.002049 0.009436 -0.001777 0.008497 -0.004493 3 H 0.000668 -0.002271 0.002178 -0.002253 -0.003391 0.001809 4 H 0.003214 -0.000093 -0.000431 -0.003663 -0.000158 -0.000315 5 C -0.052550 -0.109324 0.086989 0.009560 0.002326 -0.040533 6 H -0.189738 -0.064092 0.019881 0.018484 0.001149 -0.003658 7 C 6.053874 0.426782 -0.310377 0.029708 -0.217502 0.020078 8 H 0.426782 0.621525 -0.123445 0.015316 -0.001014 -0.010800 9 C -0.310377 -0.123445 6.399382 0.051300 0.459462 -0.162624 10 H 0.029708 0.015316 0.051300 0.437446 -0.035032 -0.017354 11 H -0.217502 -0.001014 0.459462 -0.035032 0.604422 -0.095877 12 C 0.020078 -0.010800 -0.162624 -0.017354 -0.095877 6.046521 13 H -0.005034 -0.003565 -0.011657 0.001065 -0.006813 0.391486 14 H 0.004664 0.002220 -0.064320 -0.003820 -0.032886 0.483032 15 H -0.026793 -0.023205 0.027977 -0.013567 0.007906 0.358801 16 O 0.030636 0.004900 0.118089 0.016636 0.013036 0.019854 17 O 0.052366 0.002637 -0.245577 0.047995 -0.036487 0.005877 18 H 0.013886 0.012664 -0.003024 0.000695 -0.001911 -0.000750 19 O -0.308069 -0.057983 0.072942 -0.012889 0.047824 0.010291 20 O -0.053179 0.001535 0.000963 0.001734 -0.010382 0.000300 13 14 15 16 17 18 1 C -0.000547 -0.000749 0.001004 0.074953 -0.021551 -0.001196 2 H -0.000369 -0.000843 0.000306 -0.002041 0.012031 -0.000189 3 H -0.000077 0.000140 0.000320 -0.009454 0.002981 0.002773 4 H 0.000065 -0.000009 -0.000114 0.001283 0.000047 -0.000152 5 C 0.005279 -0.011970 0.008136 -0.411162 -0.019101 0.000817 6 H 0.000437 -0.000902 0.000561 -0.040587 0.005937 -0.004902 7 C -0.005034 0.004664 -0.026793 0.030636 0.052366 0.013886 8 H -0.003565 0.002220 -0.023205 0.004900 0.002637 0.012664 9 C -0.011657 -0.064320 0.027977 0.118089 -0.245577 -0.003024 10 H 0.001065 -0.003820 -0.013567 0.016636 0.047995 0.000695 11 H -0.006813 -0.032886 0.007906 0.013036 -0.036487 -0.001911 12 C 0.391486 0.483032 0.358801 0.019854 0.005877 -0.000750 13 H 0.347775 0.004831 0.001333 -0.001311 0.000278 -0.000247 14 H 0.004831 0.409375 -0.020508 0.004074 -0.002058 0.000067 15 H 0.001333 -0.020508 0.402800 0.002486 0.000949 -0.000279 16 O -0.001311 0.004074 0.002486 8.964707 -0.273860 -0.000669 17 O 0.000278 -0.002058 0.000949 -0.273860 8.978847 0.000213 18 H -0.000247 0.000067 -0.000279 -0.000669 0.000213 0.694076 19 O 0.006043 0.004286 -0.009749 0.000505 0.000822 0.018568 20 O -0.000772 0.000182 0.000507 0.008175 -0.001175 0.142109 19 20 1 C 0.015704 0.009048 2 H 0.003037 0.000439 3 H 0.009145 -0.018357 4 H 0.000757 0.001142 5 C 0.075420 -0.035182 6 H 0.011595 -0.002421 7 C -0.308069 -0.053179 8 H -0.057983 0.001535 9 C 0.072942 0.000963 10 H -0.012889 0.001734 11 H 0.047824 -0.010382 12 C 0.010291 0.000300 13 H 0.006043 -0.000772 14 H 0.004286 0.000182 15 H -0.009749 0.000507 16 O 0.000505 0.008175 17 O 0.000822 -0.001175 18 H 0.018568 0.142109 19 O 8.834379 -0.201459 20 O -0.201459 8.435477 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.005527 -0.001788 -0.000786 -0.000806 0.002328 0.000568 2 H -0.001788 0.002217 -0.000654 -0.000570 0.001951 -0.000231 3 H -0.000786 -0.000654 0.002075 0.000621 -0.000806 -0.001223 4 H -0.000806 -0.000570 0.000621 0.000419 0.002970 -0.000809 5 C 0.002328 0.001951 -0.000806 0.002970 0.037682 -0.010819 6 H 0.000568 -0.000231 -0.001223 -0.000809 -0.010819 0.008069 7 C 0.012365 -0.001967 -0.001789 -0.000899 -0.004097 0.015948 8 H -0.000384 -0.000044 0.000013 0.000019 -0.004747 0.000079 9 C -0.019727 0.005640 0.001613 0.001143 0.023321 -0.017796 10 H 0.002603 -0.000976 -0.000371 -0.000289 -0.009706 0.003363 11 H -0.002635 0.000681 0.000435 0.000094 -0.000974 -0.001661 12 C 0.000482 -0.000014 -0.000147 0.000085 0.001022 0.000477 13 H 0.000089 -0.000047 0.000003 -0.000002 -0.000181 0.000110 14 H 0.000237 0.000037 -0.000021 0.000013 0.000769 0.000101 15 H -0.000045 -0.000003 0.000022 0.000011 -0.000255 -0.000172 16 O -0.004203 0.000605 -0.000075 -0.001893 -0.005385 0.000964 17 O 0.006022 -0.003733 0.000314 0.000107 0.002169 0.003093 18 H 0.000006 -0.000005 -0.000033 0.000000 -0.000145 -0.000030 19 O -0.002020 -0.000032 0.001452 0.000318 -0.003268 -0.006450 20 O 0.001106 -0.000006 -0.000756 -0.000126 0.001087 0.003824 7 8 9 10 11 12 1 C 0.012365 -0.000384 -0.019727 0.002603 -0.002635 0.000482 2 H -0.001967 -0.000044 0.005640 -0.000976 0.000681 -0.000014 3 H -0.001789 0.000013 0.001613 -0.000371 0.000435 -0.000147 4 H -0.000899 0.000019 0.001143 -0.000289 0.000094 0.000085 5 C -0.004097 -0.004747 0.023321 -0.009706 -0.000974 0.001022 6 H 0.015948 0.000079 -0.017796 0.003363 -0.001661 0.000477 7 C 0.009338 0.003822 -0.088067 0.024166 -0.007546 0.007227 8 H 0.003822 0.000072 0.005506 -0.000500 -0.000446 -0.000220 9 C -0.088067 0.005506 0.825600 -0.050425 0.036738 -0.008060 10 H 0.024166 -0.000500 -0.050425 -0.097382 -0.011555 0.004498 11 H -0.007546 -0.000446 0.036738 -0.011555 -0.020589 0.008325 12 C 0.007227 -0.000220 -0.008060 0.004498 0.008325 -0.011622 13 H 0.003107 0.000167 -0.006719 -0.000053 0.000386 0.011639 14 H -0.000039 -0.000099 -0.001323 0.004374 -0.000656 -0.003261 15 H 0.000767 -0.000290 0.001423 0.000060 -0.000411 0.000613 16 O -0.015974 0.000200 0.044736 -0.006963 0.002861 -0.001757 17 O 0.029929 0.002316 -0.154098 0.001896 -0.009128 0.000305 18 H 0.000175 -0.000053 0.000195 0.000069 -0.000075 -0.000124 19 O -0.008406 0.001824 0.000149 -0.003312 0.003800 0.000203 20 O 0.001983 -0.000703 -0.002506 0.001502 -0.001250 -0.000600 13 14 15 16 17 18 1 C 0.000089 0.000237 -0.000045 -0.004203 0.006022 0.000006 2 H -0.000047 0.000037 -0.000003 0.000605 -0.003733 -0.000005 3 H 0.000003 -0.000021 0.000022 -0.000075 0.000314 -0.000033 4 H -0.000002 0.000013 0.000011 -0.001893 0.000107 0.000000 5 C -0.000181 0.000769 -0.000255 -0.005385 0.002169 -0.000145 6 H 0.000110 0.000101 -0.000172 0.000964 0.003093 -0.000030 7 C 0.003107 -0.000039 0.000767 -0.015974 0.029929 0.000175 8 H 0.000167 -0.000099 -0.000290 0.000200 0.002316 -0.000053 9 C -0.006719 -0.001323 0.001423 0.044736 -0.154098 0.000195 10 H -0.000053 0.004374 0.000060 -0.006963 0.001896 0.000069 11 H 0.000386 -0.000656 -0.000411 0.002861 -0.009128 -0.000075 12 C 0.011639 -0.003261 0.000613 -0.001757 0.000305 -0.000124 13 H 0.012678 0.000079 0.000600 -0.000489 0.001211 -0.000018 14 H 0.000079 0.000423 0.001200 -0.000497 0.001101 0.000006 15 H 0.000600 0.001200 0.002950 -0.000002 -0.000089 -0.000004 16 O -0.000489 -0.000497 -0.000002 0.089850 -0.042688 -0.000013 17 O 0.001211 0.001101 -0.000089 -0.042688 0.561105 0.000047 18 H -0.000018 0.000006 -0.000004 -0.000013 0.000047 -0.000392 19 O -0.000510 0.000053 0.000196 0.002410 -0.002192 0.000307 20 O 0.000060 0.000052 -0.000089 -0.001143 0.000818 0.000431 19 20 1 C -0.002020 0.001106 2 H -0.000032 -0.000006 3 H 0.001452 -0.000756 4 H 0.000318 -0.000126 5 C -0.003268 0.001087 6 H -0.006450 0.003824 7 C -0.008406 0.001983 8 H 0.001824 -0.000703 9 C 0.000149 -0.002506 10 H -0.003312 0.001502 11 H 0.003800 -0.001250 12 C 0.000203 -0.000600 13 H -0.000510 0.000060 14 H 0.000053 0.000052 15 H 0.000196 -0.000089 16 O 0.002410 -0.001143 17 O -0.002192 0.000818 18 H 0.000307 0.000431 19 O 0.042358 -0.008772 20 O -0.008772 0.015447 Mulliken charges and spin densities: 1 2 1 C -1.131437 -0.001062 2 H 0.270971 0.001061 3 H 0.323758 -0.000113 4 H 0.228428 0.000404 5 C 0.585581 0.032916 6 H 0.365425 -0.002592 7 C 0.509766 -0.019958 8 H 0.280668 0.006532 9 C -0.273815 0.597343 10 H 0.462771 -0.139002 11 H 0.294968 -0.003603 12 C -0.991376 0.009070 13 H 0.271800 0.022109 14 H 0.225193 0.002551 15 H 0.281127 0.006481 16 O -0.520252 0.060544 17 O -0.511173 0.398505 18 H 0.127451 0.000343 19 O -0.521170 0.018108 20 O -0.278683 0.010362 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.308281 0.000290 5 C 0.951006 0.030324 7 C 0.790434 -0.013426 9 C 0.021153 0.593740 12 C -0.213256 0.040212 16 O -0.520252 0.060544 17 O -0.048402 0.259503 19 O -0.521170 0.018108 20 O -0.151232 0.010706 Electronic spatial extent (au): = 1286.8267 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8652 Y= 2.4924 Z= -0.3019 Tot= 3.1276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0942 YY= -51.5278 ZZ= -54.1239 XY= 2.0263 XZ= 5.3886 YZ= -2.0627 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5122 YY= 3.0542 ZZ= 0.4581 XY= 2.0263 XZ= 5.3886 YZ= -2.0627 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.7797 YYY= -1.1810 ZZZ= -2.4819 XYY= -7.3466 XXY= 19.6054 XXZ= -8.2540 XZZ= -4.1864 YZZ= 1.6128 YYZ= -1.5634 XYZ= 3.8473 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -682.3424 YYYY= -682.6149 ZZZZ= -181.8584 XXXY= -42.7043 XXXZ= 36.7986 YYYX= -15.3400 YYYZ= 3.9600 ZZZX= 6.5253 ZZZY= 3.9329 XXYY= -224.2303 XXZZ= -143.9680 YYZZ= -147.6989 XXYZ= -11.4060 YYXZ= 9.0370 ZZXY= -3.1243 N-N= 5.149073516982D+02 E-N=-2.196888991866D+03 KE= 4.949778352588D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00006 0.06923 0.02470 0.02309 2 H(1) -0.00012 -0.53820 -0.19204 -0.17953 3 H(1) -0.00010 -0.45967 -0.16402 -0.15333 4 H(1) 0.00070 3.12005 1.11331 1.04074 5 C(13) -0.00191 -2.14440 -0.76517 -0.71529 6 H(1) -0.00033 -1.47753 -0.52722 -0.49285 7 C(13) 0.01643 18.47440 6.59212 6.16239 8 H(1) 0.00057 2.54478 0.90804 0.84885 9 C(13) 0.08418 94.63782 33.76913 31.56778 10 H(1) -0.02568 -114.76462 -40.95087 -38.28136 11 H(1) -0.00556 -24.86136 -8.87115 -8.29286 12 C(13) -0.00605 -6.80091 -2.42673 -2.26854 13 H(1) 0.01825 81.58401 29.11120 27.21349 14 H(1) 0.00163 7.28283 2.59870 2.42929 15 H(1) 0.00417 18.62734 6.64670 6.21341 16 O(17) 0.02539 -15.39205 -5.49227 -5.13424 17 O(17) 0.02667 -16.16492 -5.76805 -5.39204 18 H(1) -0.00004 -0.19760 -0.07051 -0.06591 19 O(17) 0.05803 -35.17722 -12.55211 -11.73386 20 O(17) 0.00147 -0.89199 -0.31828 -0.29754 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001204 0.001219 -0.000015 2 Atom -0.001386 0.001021 0.000365 3 Atom 0.001688 0.000197 -0.001885 4 Atom -0.000507 0.002857 -0.002350 5 Atom -0.005061 0.031590 -0.026528 6 Atom 0.003394 -0.001548 -0.001846 7 Atom -0.005503 0.007235 -0.001732 8 Atom 0.001320 -0.004976 0.003656 9 Atom 0.266381 0.057213 -0.323594 10 Atom -0.008177 0.108142 -0.099964 11 Atom -0.017275 -0.026269 0.043543 12 Atom -0.013106 0.030483 -0.017378 13 Atom -0.000889 0.007711 -0.006821 14 Atom -0.000780 0.007958 -0.007178 15 Atom -0.005471 0.001743 0.003728 16 Atom -0.181095 0.403763 -0.222668 17 Atom -0.494440 1.382232 -0.887791 18 Atom 0.002840 -0.000414 -0.002426 19 Atom 0.030110 -0.011466 -0.018644 20 Atom 0.047519 -0.016186 -0.031333 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003894 -0.002502 -0.006520 2 Atom 0.003111 -0.004921 -0.004946 3 Atom 0.002760 -0.002188 -0.001426 4 Atom 0.003285 -0.001600 -0.001608 5 Atom -0.021334 -0.002799 0.016327 6 Atom 0.003135 0.005177 0.003477 7 Atom -0.001253 0.008994 -0.006777 8 Atom -0.001926 0.008561 0.000487 9 Atom -0.496365 -0.100618 0.083685 10 Atom -0.148701 -0.033394 0.060525 11 Atom -0.019393 -0.012993 -0.003184 12 Atom -0.009924 -0.001351 -0.006611 13 Atom -0.003755 -0.000682 -0.002914 14 Atom 0.007970 0.000990 0.002269 15 Atom 0.002685 -0.004245 -0.009375 16 Atom -0.067457 -0.029302 -0.017782 17 Atom -1.002922 -0.105352 0.254759 18 Atom -0.000716 0.002042 -0.000836 19 Atom -0.043750 -0.060958 0.038536 20 Atom 0.021462 0.007319 -0.002435 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0061 -0.822 -0.293 -0.274 -0.2232 0.7107 0.6671 1 C(13) Bbb -0.0030 -0.408 -0.146 -0.136 0.8871 -0.1355 0.4412 Bcc 0.0092 1.230 0.439 0.410 0.4040 0.6903 -0.6002 Baa -0.0057 -3.037 -1.084 -1.013 0.6590 0.2236 0.7181 2 H(1) Bbb -0.0031 -1.665 -0.594 -0.555 -0.5716 0.7695 0.2849 Bcc 0.0088 4.702 1.678 1.569 -0.4889 -0.5982 0.6350 Baa -0.0029 -1.564 -0.558 -0.522 0.3908 0.0734 0.9176 3 H(1) Bbb -0.0019 -1.005 -0.359 -0.335 -0.5387 0.8265 0.1633 Bcc 0.0048 2.569 0.917 0.857 0.7464 0.5581 -0.3625 Baa -0.0033 -1.761 -0.628 -0.587 0.5782 -0.0969 0.8101 4 H(1) Bbb -0.0022 -1.168 -0.417 -0.390 0.6311 -0.5762 -0.5193 Bcc 0.0055 2.929 1.045 0.977 0.5171 0.8115 -0.2720 Baa -0.0312 -4.184 -1.493 -1.395 -0.1379 -0.2930 0.9461 5 C(13) Bbb -0.0138 -1.853 -0.661 -0.618 0.9092 0.3415 0.2383 Bcc 0.0450 6.037 2.154 2.014 -0.3930 0.8930 0.2193 Baa -0.0057 -3.051 -1.089 -1.018 -0.3157 -0.4563 0.8319 6 H(1) Bbb -0.0029 -1.533 -0.547 -0.511 -0.5736 0.7902 0.2158 Bcc 0.0086 4.584 1.636 1.529 0.7559 0.4090 0.5112 Baa -0.0134 -1.797 -0.641 -0.599 0.7284 -0.1736 -0.6628 7 C(13) Bbb 0.0006 0.085 0.030 0.028 0.6017 0.6249 0.4975 Bcc 0.0128 1.712 0.611 0.571 -0.3278 0.7612 -0.5596 Baa -0.0074 -3.973 -1.418 -1.325 0.6270 0.5894 -0.5094 8 H(1) Bbb -0.0037 -1.992 -0.711 -0.664 -0.4125 0.8059 0.4248 Bcc 0.0112 5.965 2.128 1.990 0.6609 -0.0562 0.7484 Baa -0.3459 -46.421 -16.564 -15.484 0.5762 0.7677 -0.2804 9 C(13) Bbb -0.3401 -45.637 -16.284 -15.223 0.2739 0.1418 0.9512 Bcc 0.6860 92.058 32.848 30.707 0.7700 -0.6249 -0.1285 Baa -0.1190 -63.483 -22.652 -21.176 -0.3735 -0.4593 0.8059 10 H(1) Bbb -0.1053 -56.173 -20.044 -18.737 0.7483 0.3642 0.5544 Bcc 0.2243 119.657 42.696 39.913 -0.5481 0.8102 0.2077 Baa -0.0430 -22.941 -8.186 -7.652 0.6364 0.7614 0.1236 11 H(1) Bbb -0.0032 -1.716 -0.612 -0.572 0.7439 -0.6482 0.1626 Bcc 0.0462 24.656 8.798 8.225 -0.2039 0.0115 0.9789 Baa -0.0198 -2.651 -0.946 -0.884 0.4824 0.2073 0.8511 12 C(13) Bbb -0.0136 -1.830 -0.653 -0.610 0.8519 0.1151 -0.5109 Bcc 0.0334 4.481 1.599 1.495 -0.2038 0.9715 -0.1211 Baa -0.0077 -4.109 -1.466 -1.371 0.2234 0.2334 0.9464 13 H(1) Bbb -0.0018 -0.962 -0.343 -0.321 0.9183 0.2752 -0.2846 Bcc 0.0095 5.071 1.809 1.692 -0.3269 0.9326 -0.1528 Baa -0.0075 -4.014 -1.432 -1.339 0.0665 -0.1781 0.9818 14 H(1) Bbb -0.0055 -2.910 -1.038 -0.971 0.8611 -0.4868 -0.1466 Bcc 0.0130 6.924 2.471 2.310 0.5041 0.8551 0.1210 Baa -0.0075 -4.027 -1.437 -1.343 0.7009 0.3961 0.5932 15 H(1) Bbb -0.0059 -3.155 -1.126 -1.052 0.6667 -0.6593 -0.3475 Bcc 0.0135 7.182 2.563 2.396 -0.2535 -0.6391 0.7262 Baa -0.2414 17.467 6.233 5.826 0.5036 0.0764 0.8605 16 O(17) Bbb -0.1704 12.328 4.399 4.112 0.8567 0.0849 -0.5089 Bcc 0.4118 -29.795 -10.632 -9.939 -0.1119 0.9935 -0.0227 Baa -0.9310 67.366 24.038 22.471 0.8655 0.4073 -0.2916 17 O(17) Bbb -0.9141 66.147 23.603 22.064 0.3071 0.0286 0.9513 Bcc 1.8451 -133.513 -47.641 -44.535 -0.3958 0.9128 0.1004 Baa -0.0032 -1.729 -0.617 -0.577 -0.2901 0.2030 0.9352 18 H(1) Bbb -0.0005 -0.275 -0.098 -0.092 0.2769 0.9532 -0.1210 Bcc 0.0038 2.005 0.715 0.669 0.9160 -0.2239 0.3328 Baa -0.0621 4.490 1.602 1.498 0.4358 -0.2758 0.8568 19 O(17) Bbb -0.0391 2.830 1.010 0.944 0.5344 0.8452 0.0003 Bcc 0.1012 -7.321 -2.612 -2.442 0.7242 -0.4578 -0.5157 Baa -0.0336 2.433 0.868 0.811 -0.1740 0.3432 0.9230 20 O(17) Bbb -0.0209 1.514 0.540 0.505 -0.2400 0.8942 -0.3778 Bcc 0.0545 -3.946 -1.408 -1.316 0.9550 0.2873 0.0733 --------------------------------------------------------------------------------- 1\1\GINC-NODE216\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\22-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-0.3264302829,-1.8696761648,0.9032133285\H,0.2582433542, -1.4630651912,1.7250793594\H,-1.3795040492,-1.8348360708,1.1742895128\ H,-0.034348683,-2.9078560897,0.753828143\C,-0.1100713594,-1.0984600362 ,-0.3826049118\H,-0.7422775849,-1.501442884,-1.1725047221\C,-0.3787048 334,0.4282683692,-0.2616863296\H,-0.4322668333,0.8362562706,-1.2754326 416\C,0.7004699696,1.1304256028,0.5169998476\H,1.6879392016,0.21863698 32,0.3451033344\H,0.5459400583,1.0757115018,1.5925804733\C,1.185534014 3,2.4545979127,0.0043494974\H,0.3797974999,3.1946351745,0.0510526503\H ,2.0169230781,2.8316988837,0.5971557343\H,1.5073709204,2.3809641643,-1 .0348327196\O,1.1980546977,-1.2224211209,-0.9216948419\O,2.1234746042, -0.8255622029,0.0361436438\H,-3.0954694177,0.898850279,-0.6850556847\O ,-1.5968027327,0.7017639859,0.4192285009\O,-2.6614846219,0.1160756326, -0.3314251745\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.816668\S2=0. 758554\S2-1=0.\S2A=0.750042\RMSD=8.133e-09\RMSF=1.583e-06\Dipole=-0.74 13514,0.9765659,-0.104171\Quadrupole=-2.5192596,2.3029047,0.2163549,1. 4372095,4.061265,-1.5196284\PG=C01 [X(C5H11O4)]\\@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 6 days 4 hours 56 minutes 21.7 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 05:38:04 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts40.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-0.3264302829,-1.8696761648,0.9032133285 H,0,0.2582433542,-1.4630651912,1.7250793594 H,0,-1.3795040492,-1.8348360708,1.1742895128 H,0,-0.034348683,-2.9078560897,0.753828143 C,0,-0.1100713594,-1.0984600362,-0.3826049118 H,0,-0.7422775849,-1.501442884,-1.1725047221 C,0,-0.3787048334,0.4282683692,-0.2616863296 H,0,-0.4322668333,0.8362562706,-1.2754326416 C,0,0.7004699696,1.1304256028,0.5169998476 H,0,1.6879392016,0.2186369832,0.3451033344 H,0,0.5459400583,1.0757115018,1.5925804733 C,0,1.1855340143,2.4545979127,0.0043494974 H,0,0.3797974999,3.1946351745,0.0510526503 H,0,2.0169230781,2.8316988837,0.5971557343 H,0,1.5073709204,2.3809641643,-1.0348327196 O,0,1.1980546977,-1.2224211209,-0.9216948419 O,0,2.1234746042,-0.8255622029,0.0361436438 H,0,-3.0954694177,0.898850279,-0.6850556847 O,0,-1.5968027327,0.7017639859,0.4192285009 O,0,-2.6614846219,0.1160756326,-0.3314251745 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0875 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.088 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5149 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.089 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5549 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4203 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0941 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5047 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.422 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.088 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5005 calculate D2E/DX2 analytically ! ! R13 R(10,17) 1.1728 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.095 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0904 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3897 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9624 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4283 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6702 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4202 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.9829 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.9282 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4765 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.3087 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.1418 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 114.1537 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 114.1597 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.6292 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 103.1248 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 105.9228 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.611 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 111.9957 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 111.9667 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.9142 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 109.2698 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 106.0698 calculate D2E/DX2 analytically ! ! A19 A(7,9,11) 112.7228 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 117.8306 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 115.3434 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 110.1187 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.5043 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 111.1883 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 107.7375 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.6666 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 108.4813 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 109.0738 calculate D2E/DX2 analytically ! ! A29 A(10,17,16) 100.8668 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 107.9384 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 101.2877 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -177.4331 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -54.9278 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 67.1242 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -56.8401 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 65.6652 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -172.2828 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 62.4012 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -175.0936 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -53.0416 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -166.4589 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 72.6346 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -46.3673 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -43.1314 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -164.0379 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 76.9602 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 67.0724 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -53.8341 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -172.8359 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -56.3147 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -175.7944 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 70.1504 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,11) -83.7819 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) 137.9867 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,11) 156.6542 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) 18.4227 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,11) 38.6434 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) -99.5881 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) -60.8385 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) 58.2797 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) 176.7178 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 65.0036 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) -175.4547 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -54.247 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) -72.1644 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,14) 47.3773 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,15) 168.5851 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,10) -51.2191 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) -109.1776 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 -0.326430 -1.869676 0.903213 2 1 0 0.258243 -1.463065 1.725079 3 1 0 -1.379504 -1.834836 1.174290 4 1 0 -0.034349 -2.907856 0.753828 5 6 0 -0.110071 -1.098460 -0.382605 6 1 0 -0.742278 -1.501443 -1.172505 7 6 0 -0.378705 0.428268 -0.261686 8 1 0 -0.432267 0.836256 -1.275433 9 6 0 0.700470 1.130426 0.517000 10 1 0 1.687939 0.218637 0.345103 11 1 0 0.545940 1.075712 1.592580 12 6 0 1.185534 2.454598 0.004349 13 1 0 0.379797 3.194635 0.051053 14 1 0 2.016923 2.831699 0.597156 15 1 0 1.507371 2.380964 -1.034833 16 8 0 1.198055 -1.222421 -0.921695 17 8 0 2.123475 -0.825562 0.036144 18 1 0 -3.095469 0.898850 -0.685056 19 8 0 -1.596803 0.701764 0.419229 20 8 0 -2.661485 0.116076 -0.331425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087492 0.000000 3 H 1.087962 1.767427 0.000000 4 H 1.088781 1.765321 1.771328 0.000000 5 C 1.514897 2.170467 2.139539 2.138020 0.000000 6 H 2.148751 3.065699 2.454517 2.487955 1.089046 7 C 2.576873 2.816040 2.860991 3.504223 1.554891 8 H 3.475596 3.842754 3.746082 4.277221 2.155012 9 C 3.194416 2.895033 3.681182 4.111419 2.536572 10 H 2.954695 2.603169 3.783320 3.592811 2.344599 11 H 3.148264 2.558459 3.514767 4.112062 3.009772 12 C 4.668334 4.378226 5.132974 5.550292 3.801651 13 H 5.183839 4.950890 5.445400 6.156769 4.342660 14 H 5.261930 4.775999 5.800461 6.097110 4.574952 15 H 5.018644 4.894282 5.566618 5.792049 3.892032 16 O 2.464403 2.818966 3.378167 2.677104 1.420274 17 O 2.800717 2.595766 3.819014 3.083378 2.288788 18 H 4.225508 4.757603 3.724882 5.092333 3.604626 19 O 2.908675 3.135750 2.655499 3.947477 2.468626 20 O 3.304546 3.904831 2.777896 4.150154 2.826203 6 7 8 9 10 6 H 0.000000 7 C 2.164616 0.000000 8 H 2.360411 1.094077 0.000000 9 C 3.444224 1.504658 2.140664 0.000000 10 H 3.341820 2.164060 2.739136 1.354992 0.000000 11 H 3.993360 2.170819 3.039692 1.088001 1.896032 12 C 4.555404 2.573641 2.621860 1.500510 2.316904 13 H 4.980893 2.885466 2.825060 2.140303 3.264087 14 H 5.433323 3.500446 3.672453 2.152627 2.645724 15 H 4.489204 2.822775 2.491226 2.150144 2.571476 16 O 1.976271 2.376249 2.649761 2.802378 1.980256 17 O 3.182795 2.814551 3.318688 2.466182 1.172817 18 H 3.396546 2.789534 2.728573 3.988448 4.940133 19 O 2.849201 1.422043 2.060609 2.338968 3.320909 20 O 2.647100 2.305084 2.525712 3.612682 4.402919 11 12 13 14 15 11 H 0.000000 12 C 2.198383 0.000000 13 H 2.625595 1.095010 0.000000 14 H 2.497630 1.088500 1.763556 0.000000 15 H 3.087286 1.090367 1.764265 1.768104 0.000000 16 O 3.468176 3.791858 4.596321 4.406057 3.618406 17 O 2.919923 3.411773 4.382079 3.701574 3.436333 18 H 4.298694 4.606802 4.229653 5.613958 4.848210 19 O 2.471424 3.314506 3.202641 4.198487 3.817054 20 O 3.861382 4.514530 4.344331 5.488567 4.796234 16 17 18 19 20 16 O 0.000000 17 O 1.389731 0.000000 18 H 4.794803 5.543564 0.000000 19 O 3.648533 4.039795 1.871974 0.000000 20 O 4.127473 4.890565 0.962358 1.428306 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 -0.345285 -1.865647 0.902233 2 1 0 0.230630 -1.458778 1.730133 3 1 0 -1.401721 -1.823116 1.158741 4 1 0 -0.057602 -2.906276 0.761614 5 6 0 -0.106673 -1.101779 -0.384034 6 1 0 -0.730529 -1.504581 -1.180637 7 6 0 -0.367511 0.427109 -0.273799 8 1 0 -0.404737 0.830677 -1.290042 9 6 0 0.705261 1.126296 0.516324 10 1 0 1.689340 0.207705 0.362111 11 1 0 0.535753 1.077549 1.589933 12 6 0 1.205421 2.445075 0.004277 13 1 0 0.403701 3.190225 0.036578 14 1 0 2.030964 2.819859 0.606646 15 1 0 1.540929 2.364626 -1.030064 16 8 0 1.207889 -1.236237 -0.904636 17 8 0 2.122599 -0.840564 0.063920 18 1 0 -3.075301 0.912279 -0.736382 19 8 0 -1.593066 0.711209 0.389157 20 8 0 -2.651010 0.128530 -0.373272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8285930 1.4638868 0.9539467 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.9196049067 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.9073516982 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.27D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts40.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 = 0.7586 S= 0.5043 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) = -497.816667996 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, 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 0.91001264D+02 **** Warning!!: The largest beta MO coefficient is 0.74126553D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 7.95D+01 3.18D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.08D+01 4.45D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.98D-01 1.07D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.67D-02 1.38D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.46D-04 1.44D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.91D-06 1.15D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.47D-08 1.74D-05. 52 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 3.56D-10 1.29D-06. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.79D-12 1.62D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 4.30D-14 1.47D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.70D-15 4.35D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 6.13D-15 8.18D-09. 1 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.78D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 486 with 63 vectors. Isotropic polarizability for W= 0.000000 89.33 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 -- -19.33017 -19.32397 -19.32217 -19.31070 -10.35745 Alpha occ. eigenvalues -- -10.34980 -10.32070 -10.29525 -10.27586 -1.25309 Alpha occ. eigenvalues -- -1.24787 -1.03944 -0.99596 -0.90823 -0.85251 Alpha occ. eigenvalues -- -0.79518 -0.72281 -0.69888 -0.63664 -0.62000 Alpha occ. eigenvalues -- -0.60164 -0.57678 -0.56409 -0.55325 -0.53209 Alpha occ. eigenvalues -- -0.51356 -0.49902 -0.48590 -0.46689 -0.46572 Alpha occ. eigenvalues -- -0.45842 -0.43303 -0.42784 -0.40368 -0.37124 Alpha occ. eigenvalues -- -0.35175 -0.31096 Alpha virt. eigenvalues -- 0.02505 0.03337 0.03873 0.04244 0.05272 Alpha virt. eigenvalues -- 0.05532 0.05702 0.06089 0.07402 0.07863 Alpha virt. eigenvalues -- 0.07966 0.09541 0.09641 0.10101 0.11057 Alpha virt. eigenvalues -- 0.11483 0.11832 0.12154 0.12800 0.13289 Alpha virt. eigenvalues -- 0.13534 0.14112 0.14268 0.14578 0.15109 Alpha virt. eigenvalues -- 0.15734 0.16023 0.16188 0.17140 0.18101 Alpha virt. eigenvalues -- 0.18245 0.18602 0.19610 0.20231 0.21444 Alpha virt. eigenvalues -- 0.21752 0.21913 0.22361 0.22776 0.23379 Alpha virt. eigenvalues -- 0.23634 0.24202 0.24474 0.24690 0.25210 Alpha virt. eigenvalues -- 0.25777 0.26788 0.27188 0.27784 0.28278 Alpha virt. eigenvalues -- 0.28779 0.28978 0.29788 0.30318 0.30783 Alpha virt. eigenvalues -- 0.31165 0.31847 0.32316 0.32590 0.32982 Alpha virt. eigenvalues -- 0.33819 0.34355 0.34690 0.35391 0.36083 Alpha virt. eigenvalues -- 0.36644 0.36664 0.37190 0.37841 0.38336 Alpha virt. eigenvalues -- 0.38718 0.39146 0.39370 0.40041 0.40550 Alpha virt. eigenvalues -- 0.40809 0.41291 0.41746 0.42018 0.42710 Alpha virt. eigenvalues -- 0.43330 0.43868 0.44245 0.44842 0.44989 Alpha virt. eigenvalues -- 0.46013 0.46352 0.46713 0.47527 0.47776 Alpha virt. eigenvalues -- 0.48116 0.48511 0.49215 0.49681 0.50089 Alpha virt. eigenvalues -- 0.50665 0.50966 0.51909 0.52359 0.52930 Alpha virt. eigenvalues -- 0.53891 0.54560 0.55003 0.55685 0.56187 Alpha virt. eigenvalues -- 0.56643 0.57207 0.57536 0.58450 0.58733 Alpha virt. eigenvalues -- 0.59033 0.59758 0.60110 0.61035 0.61623 Alpha virt. eigenvalues -- 0.61964 0.63224 0.63712 0.64290 0.64561 Alpha virt. eigenvalues -- 0.65873 0.66193 0.67696 0.68033 0.69897 Alpha virt. eigenvalues -- 0.70408 0.71217 0.72559 0.72770 0.73565 Alpha virt. eigenvalues -- 0.74416 0.75634 0.76221 0.76983 0.77923 Alpha virt. eigenvalues -- 0.78083 0.78369 0.78662 0.79445 0.80013 Alpha virt. eigenvalues -- 0.80596 0.81757 0.82209 0.82896 0.83156 Alpha virt. eigenvalues -- 0.83961 0.84357 0.84943 0.85599 0.86673 Alpha virt. eigenvalues -- 0.87402 0.88119 0.88999 0.89584 0.90110 Alpha virt. eigenvalues -- 0.90798 0.91161 0.92352 0.92542 0.92959 Alpha virt. eigenvalues -- 0.93320 0.93987 0.94453 0.95501 0.96000 Alpha virt. eigenvalues -- 0.96489 0.97383 0.97486 0.98451 0.98571 Alpha virt. eigenvalues -- 1.00077 1.00686 1.01253 1.01816 1.02148 Alpha virt. eigenvalues -- 1.02510 1.03365 1.04847 1.05221 1.05863 Alpha virt. eigenvalues -- 1.06861 1.07358 1.07619 1.08070 1.09149 Alpha virt. eigenvalues -- 1.09883 1.10478 1.11076 1.11639 1.12099 Alpha virt. eigenvalues -- 1.12638 1.12984 1.13620 1.15008 1.15381 Alpha virt. eigenvalues -- 1.15735 1.17292 1.18346 1.19063 1.19683 Alpha virt. eigenvalues -- 1.20512 1.21529 1.22208 1.22583 1.23438 Alpha virt. eigenvalues -- 1.23677 1.24309 1.24786 1.25373 1.26243 Alpha virt. eigenvalues -- 1.26555 1.28075 1.29657 1.30182 1.30529 Alpha virt. eigenvalues -- 1.32012 1.32447 1.33375 1.35242 1.35584 Alpha virt. eigenvalues -- 1.36453 1.36752 1.37460 1.38050 1.38517 Alpha virt. eigenvalues -- 1.40140 1.41299 1.41972 1.43355 1.43634 Alpha virt. eigenvalues -- 1.44939 1.45145 1.45833 1.46909 1.47767 Alpha virt. eigenvalues -- 1.48561 1.49302 1.49879 1.50617 1.51391 Alpha virt. eigenvalues -- 1.51778 1.52561 1.53980 1.54764 1.55041 Alpha virt. eigenvalues -- 1.55555 1.56520 1.57207 1.58050 1.58620 Alpha virt. eigenvalues -- 1.59299 1.59863 1.60741 1.61780 1.61813 Alpha virt. eigenvalues -- 1.62830 1.63533 1.63633 1.64281 1.65656 Alpha virt. eigenvalues -- 1.66314 1.67323 1.68184 1.68981 1.69572 Alpha virt. eigenvalues -- 1.69946 1.71176 1.72347 1.73006 1.73742 Alpha virt. eigenvalues -- 1.74452 1.75362 1.76013 1.76915 1.77811 Alpha virt. eigenvalues -- 1.78980 1.79775 1.80469 1.81645 1.82022 Alpha virt. eigenvalues -- 1.82268 1.83570 1.84278 1.85196 1.85873 Alpha virt. eigenvalues -- 1.86852 1.88603 1.89343 1.90552 1.91208 Alpha virt. eigenvalues -- 1.91385 1.92520 1.93542 1.94588 1.95946 Alpha virt. eigenvalues -- 1.96607 1.97414 1.98637 1.99180 2.00103 Alpha virt. eigenvalues -- 2.01089 2.02691 2.03680 2.04352 2.07524 Alpha virt. eigenvalues -- 2.08495 2.09444 2.10302 2.10670 2.11135 Alpha virt. eigenvalues -- 2.13240 2.14047 2.14904 2.15709 2.16898 Alpha virt. eigenvalues -- 2.18544 2.20039 2.21040 2.22495 2.23189 Alpha virt. eigenvalues -- 2.25148 2.25599 2.25851 2.26896 2.28221 Alpha virt. eigenvalues -- 2.29453 2.30558 2.30943 2.32407 2.33044 Alpha virt. eigenvalues -- 2.34380 2.37613 2.37852 2.38612 2.39594 Alpha virt. eigenvalues -- 2.40735 2.41974 2.43538 2.44599 2.45288 Alpha virt. eigenvalues -- 2.47421 2.49568 2.50743 2.51315 2.53760 Alpha virt. eigenvalues -- 2.55046 2.57530 2.57803 2.59699 2.62114 Alpha virt. eigenvalues -- 2.63965 2.67172 2.68763 2.69948 2.70095 Alpha virt. eigenvalues -- 2.72119 2.73412 2.74582 2.76828 2.78423 Alpha virt. eigenvalues -- 2.79728 2.80633 2.82398 2.83917 2.87432 Alpha virt. eigenvalues -- 2.88647 2.89532 2.91627 2.92537 2.96688 Alpha virt. eigenvalues -- 2.97442 2.99340 3.01056 3.01770 3.03725 Alpha virt. eigenvalues -- 3.04537 3.07302 3.08376 3.13213 3.13253 Alpha virt. eigenvalues -- 3.15591 3.16859 3.19733 3.21759 3.22952 Alpha virt. eigenvalues -- 3.23889 3.24756 3.25507 3.27058 3.28398 Alpha virt. eigenvalues -- 3.32270 3.33166 3.34023 3.34972 3.37832 Alpha virt. eigenvalues -- 3.38961 3.39107 3.41597 3.43449 3.44237 Alpha virt. eigenvalues -- 3.45025 3.45657 3.47775 3.48795 3.49589 Alpha virt. eigenvalues -- 3.50029 3.51723 3.54095 3.55137 3.56668 Alpha virt. eigenvalues -- 3.57625 3.58535 3.59071 3.61335 3.62808 Alpha virt. eigenvalues -- 3.63199 3.64217 3.66354 3.66482 3.70868 Alpha virt. eigenvalues -- 3.71254 3.72424 3.73730 3.74794 3.74909 Alpha virt. eigenvalues -- 3.75716 3.77075 3.79258 3.80608 3.82009 Alpha virt. eigenvalues -- 3.82410 3.83810 3.85197 3.86504 3.87697 Alpha virt. eigenvalues -- 3.88056 3.90115 3.92907 3.94664 3.95211 Alpha virt. eigenvalues -- 3.95707 3.97747 3.98679 4.00251 4.02992 Alpha virt. eigenvalues -- 4.04345 4.05814 4.06526 4.08094 4.08597 Alpha virt. eigenvalues -- 4.09255 4.09517 4.11390 4.12505 4.13998 Alpha virt. eigenvalues -- 4.14927 4.17459 4.18237 4.19174 4.19920 Alpha virt. eigenvalues -- 4.22030 4.23208 4.23886 4.24994 4.28556 Alpha virt. eigenvalues -- 4.29220 4.31147 4.33098 4.34050 4.35978 Alpha virt. eigenvalues -- 4.37204 4.40194 4.40581 4.42757 4.43342 Alpha virt. eigenvalues -- 4.44484 4.45312 4.47681 4.49774 4.50852 Alpha virt. eigenvalues -- 4.51583 4.53649 4.54965 4.55559 4.56630 Alpha virt. eigenvalues -- 4.58122 4.60103 4.61789 4.62395 4.63761 Alpha virt. eigenvalues -- 4.65121 4.65730 4.67839 4.69596 4.71102 Alpha virt. eigenvalues -- 4.72591 4.73571 4.77648 4.78169 4.78984 Alpha virt. eigenvalues -- 4.82294 4.83343 4.84836 4.87886 4.89778 Alpha virt. eigenvalues -- 4.91044 4.93998 4.94515 4.94951 4.97224 Alpha virt. eigenvalues -- 4.98411 5.01251 5.03047 5.04097 5.05482 Alpha virt. eigenvalues -- 5.06492 5.08280 5.09193 5.09985 5.11985 Alpha virt. eigenvalues -- 5.15472 5.16377 5.16954 5.17781 5.19205 Alpha virt. eigenvalues -- 5.19526 5.23694 5.24636 5.26685 5.28826 Alpha virt. eigenvalues -- 5.29024 5.33120 5.33982 5.34719 5.36118 Alpha virt. eigenvalues -- 5.38153 5.40615 5.41563 5.44797 5.49368 Alpha virt. eigenvalues -- 5.50711 5.51520 5.53893 5.58298 5.60879 Alpha virt. eigenvalues -- 5.63363 5.65473 5.66618 5.69041 5.71244 Alpha virt. eigenvalues -- 5.73425 5.79016 5.81878 5.83896 5.86796 Alpha virt. eigenvalues -- 5.92072 5.93800 5.95574 5.97031 5.98277 Alpha virt. eigenvalues -- 5.99791 6.06508 6.08762 6.11641 6.17749 Alpha virt. eigenvalues -- 6.22421 6.27408 6.29242 6.31781 6.34417 Alpha virt. eigenvalues -- 6.41962 6.43625 6.45372 6.47696 6.49999 Alpha virt. eigenvalues -- 6.52103 6.55147 6.56921 6.58142 6.60813 Alpha virt. eigenvalues -- 6.63432 6.65916 6.68970 6.70321 6.72202 Alpha virt. eigenvalues -- 6.73595 6.76954 6.80501 6.80792 6.88343 Alpha virt. eigenvalues -- 6.90207 6.94406 6.96465 6.98312 7.00856 Alpha virt. eigenvalues -- 7.02763 7.04105 7.04766 7.07617 7.09605 Alpha virt. eigenvalues -- 7.12229 7.15247 7.17655 7.20519 7.24518 Alpha virt. eigenvalues -- 7.26633 7.33957 7.37934 7.45783 7.47921 Alpha virt. eigenvalues -- 7.54333 7.59277 7.62684 7.72658 7.83716 Alpha virt. eigenvalues -- 7.85910 7.97652 8.07053 8.22722 8.36184 Alpha virt. eigenvalues -- 8.44821 14.29908 14.97430 15.41811 15.58407 Alpha virt. eigenvalues -- 17.19073 17.51806 18.13151 18.54845 19.10953 Beta occ. eigenvalues -- -19.32938 -19.32376 -19.32036 -19.30002 -10.35760 Beta occ. eigenvalues -- -10.34944 -10.31324 -10.29535 -10.27582 -1.25051 Beta occ. eigenvalues -- -1.23600 -1.03676 -0.97779 -0.89583 -0.84805 Beta occ. eigenvalues -- -0.79293 -0.71437 -0.68663 -0.63339 -0.61188 Beta occ. eigenvalues -- -0.59598 -0.56396 -0.55943 -0.54951 -0.52043 Beta occ. eigenvalues -- -0.49674 -0.49620 -0.48067 -0.46503 -0.46187 Beta occ. eigenvalues -- -0.45046 -0.42588 -0.41139 -0.39724 -0.36702 Beta occ. eigenvalues -- -0.33340 Beta virt. eigenvalues -- -0.05221 0.02602 0.03416 0.03934 0.04289 Beta virt. eigenvalues -- 0.05380 0.05586 0.05783 0.06169 0.07450 Beta virt. eigenvalues -- 0.07924 0.08097 0.09718 0.09886 0.10186 Beta virt. eigenvalues -- 0.11149 0.11560 0.11912 0.12288 0.12974 Beta virt. eigenvalues -- 0.13396 0.13649 0.14213 0.14444 0.14670 Beta virt. eigenvalues -- 0.15180 0.15851 0.16211 0.16289 0.17250 Beta virt. eigenvalues -- 0.18156 0.18401 0.18898 0.19688 0.20342 Beta virt. eigenvalues -- 0.21560 0.21998 0.22001 0.22579 0.23021 Beta virt. eigenvalues -- 0.23511 0.23747 0.24302 0.24633 0.24782 Beta virt. eigenvalues -- 0.25344 0.25881 0.27125 0.27343 0.28102 Beta virt. eigenvalues -- 0.28376 0.28918 0.29120 0.29839 0.30431 Beta virt. eigenvalues -- 0.30871 0.31433 0.31945 0.32476 0.32659 Beta virt. eigenvalues -- 0.33058 0.33972 0.34578 0.34777 0.35620 Beta virt. eigenvalues -- 0.36183 0.36690 0.36845 0.37326 0.38000 Beta virt. eigenvalues -- 0.38437 0.38882 0.39321 0.39523 0.40257 Beta virt. eigenvalues -- 0.40775 0.41073 0.41473 0.41867 0.42083 Beta virt. eigenvalues -- 0.42852 0.43482 0.44096 0.44334 0.44985 Beta virt. eigenvalues -- 0.45232 0.46122 0.46431 0.46816 0.47788 Beta virt. eigenvalues -- 0.47867 0.48260 0.48616 0.49338 0.49799 Beta virt. eigenvalues -- 0.50354 0.50738 0.51050 0.51997 0.52433 Beta virt. eigenvalues -- 0.53019 0.54183 0.54718 0.55140 0.55822 Beta virt. eigenvalues -- 0.56278 0.56960 0.57346 0.57805 0.58508 Beta virt. eigenvalues -- 0.58795 0.59143 0.59849 0.60212 0.61237 Beta virt. eigenvalues -- 0.61724 0.62229 0.63302 0.63772 0.64466 Beta virt. eigenvalues -- 0.64654 0.65981 0.66298 0.67793 0.68119 Beta virt. eigenvalues -- 0.70001 0.70456 0.71434 0.72671 0.72826 Beta virt. eigenvalues -- 0.73641 0.74512 0.75706 0.76351 0.77066 Beta virt. eigenvalues -- 0.78026 0.78195 0.78424 0.78702 0.79588 Beta virt. eigenvalues -- 0.80063 0.80731 0.81818 0.82323 0.83038 Beta virt. eigenvalues -- 0.83225 0.84008 0.84433 0.85038 0.85804 Beta virt. eigenvalues -- 0.86855 0.87482 0.88235 0.89098 0.89700 Beta virt. eigenvalues -- 0.90182 0.90893 0.91261 0.92421 0.92704 Beta virt. eigenvalues -- 0.93042 0.93406 0.94161 0.94561 0.95617 Beta virt. eigenvalues -- 0.96102 0.96566 0.97507 0.97806 0.98566 Beta virt. eigenvalues -- 0.98676 1.00254 1.00751 1.01367 1.01916 Beta virt. eigenvalues -- 1.02223 1.02573 1.03446 1.04948 1.05309 Beta virt. eigenvalues -- 1.05947 1.06977 1.07469 1.07717 1.08171 Beta virt. eigenvalues -- 1.09254 1.10015 1.10615 1.11111 1.11700 Beta virt. eigenvalues -- 1.12191 1.12733 1.13112 1.13715 1.15096 Beta virt. eigenvalues -- 1.15425 1.15813 1.17445 1.18376 1.19201 Beta virt. eigenvalues -- 1.19702 1.20585 1.21561 1.22268 1.22659 Beta virt. eigenvalues -- 1.23509 1.23746 1.24386 1.24847 1.25499 Beta virt. eigenvalues -- 1.26280 1.26718 1.28152 1.29721 1.30259 Beta virt. eigenvalues -- 1.30593 1.32087 1.32533 1.33448 1.35341 Beta virt. eigenvalues -- 1.35665 1.36500 1.36800 1.37545 1.38072 Beta virt. eigenvalues -- 1.38557 1.40214 1.41386 1.42022 1.43466 Beta virt. eigenvalues -- 1.43679 1.45067 1.45271 1.45900 1.47014 Beta virt. eigenvalues -- 1.47907 1.48648 1.49432 1.49977 1.50755 Beta virt. eigenvalues -- 1.51460 1.51859 1.52771 1.54080 1.54867 Beta virt. eigenvalues -- 1.55277 1.55697 1.56677 1.57318 1.58155 Beta virt. eigenvalues -- 1.58730 1.59535 1.60163 1.60938 1.61897 Beta virt. eigenvalues -- 1.61933 1.62943 1.63608 1.63717 1.64418 Beta virt. eigenvalues -- 1.65773 1.66498 1.67404 1.68452 1.69086 Beta virt. eigenvalues -- 1.69654 1.70055 1.71372 1.72617 1.73175 Beta virt. eigenvalues -- 1.74107 1.74604 1.75596 1.76204 1.77084 Beta virt. eigenvalues -- 1.77962 1.79048 1.79923 1.80621 1.81747 Beta virt. eigenvalues -- 1.82219 1.82399 1.83692 1.84486 1.85414 Beta virt. eigenvalues -- 1.86018 1.86979 1.88690 1.89470 1.90740 Beta virt. eigenvalues -- 1.91344 1.91662 1.92814 1.93712 1.94686 Beta virt. eigenvalues -- 1.96223 1.96773 1.97530 1.98982 1.99295 Beta virt. eigenvalues -- 2.00299 2.01277 2.02941 2.03817 2.04590 Beta virt. eigenvalues -- 2.07672 2.08664 2.09677 2.10525 2.10887 Beta virt. eigenvalues -- 2.11268 2.13438 2.14194 2.15051 2.15926 Beta virt. eigenvalues -- 2.17136 2.18769 2.20296 2.21343 2.22610 Beta virt. eigenvalues -- 2.23385 2.25386 2.25897 2.25990 2.27220 Beta virt. eigenvalues -- 2.28373 2.29592 2.30903 2.31379 2.32569 Beta virt. eigenvalues -- 2.33406 2.34523 2.37799 2.38062 2.38868 Beta virt. eigenvalues -- 2.39812 2.40955 2.42129 2.43691 2.44858 Beta virt. eigenvalues -- 2.45436 2.47699 2.49810 2.51267 2.51530 Beta virt. eigenvalues -- 2.54103 2.55280 2.57908 2.58116 2.59870 Beta virt. eigenvalues -- 2.62458 2.64257 2.67445 2.69024 2.70152 Beta virt. eigenvalues -- 2.70315 2.72312 2.73619 2.74734 2.77020 Beta virt. eigenvalues -- 2.78638 2.79952 2.80863 2.82721 2.84102 Beta virt. eigenvalues -- 2.87765 2.89030 2.89772 2.91917 2.92905 Beta virt. eigenvalues -- 2.97220 2.97921 2.99556 3.01256 3.02182 Beta virt. eigenvalues -- 3.04040 3.04772 3.07515 3.08640 3.13415 Beta virt. eigenvalues -- 3.13566 3.15956 3.17066 3.19953 3.22210 Beta virt. eigenvalues -- 3.23142 3.24104 3.24987 3.25731 3.27239 Beta virt. eigenvalues -- 3.28795 3.32614 3.33582 3.34305 3.35102 Beta virt. eigenvalues -- 3.38050 3.39179 3.39382 3.41934 3.43912 Beta virt. eigenvalues -- 3.44448 3.45198 3.46102 3.48101 3.49012 Beta virt. eigenvalues -- 3.49761 3.50469 3.51883 3.54363 3.55375 Beta virt. eigenvalues -- 3.57042 3.57740 3.58898 3.59286 3.61606 Beta virt. eigenvalues -- 3.63376 3.63778 3.64507 3.66486 3.66659 Beta virt. eigenvalues -- 3.71214 3.71598 3.72885 3.74031 3.75130 Beta virt. eigenvalues -- 3.75226 3.75975 3.77139 3.79485 3.80861 Beta virt. eigenvalues -- 3.82183 3.82653 3.84026 3.85795 3.86835 Beta virt. eigenvalues -- 3.88074 3.88324 3.90385 3.93634 3.94957 Beta virt. eigenvalues -- 3.95376 3.95897 3.98176 3.99057 4.00609 Beta virt. eigenvalues -- 4.03269 4.04543 4.05969 4.06760 4.08362 Beta virt. eigenvalues -- 4.08865 4.09489 4.09838 4.11507 4.12756 Beta virt. eigenvalues -- 4.14145 4.15699 4.17997 4.18426 4.19370 Beta virt. eigenvalues -- 4.20182 4.22286 4.23574 4.24190 4.25205 Beta virt. eigenvalues -- 4.28787 4.29425 4.31585 4.33633 4.34404 Beta virt. eigenvalues -- 4.36275 4.37489 4.40529 4.40724 4.43026 Beta virt. eigenvalues -- 4.43567 4.44686 4.45565 4.47748 4.49852 Beta virt. eigenvalues -- 4.51045 4.51919 4.53905 4.55343 4.55819 Beta virt. eigenvalues -- 4.57012 4.58260 4.60335 4.61914 4.62668 Beta virt. eigenvalues -- 4.64002 4.65254 4.65879 4.68169 4.69697 Beta virt. eigenvalues -- 4.71380 4.72820 4.73876 4.77711 4.78609 Beta virt. eigenvalues -- 4.79279 4.82584 4.83569 4.84962 4.88190 Beta virt. eigenvalues -- 4.89946 4.91206 4.94142 4.94949 4.95297 Beta virt. eigenvalues -- 4.97445 4.98550 5.01448 5.03216 5.04296 Beta virt. eigenvalues -- 5.05802 5.06758 5.08497 5.09543 5.10168 Beta virt. eigenvalues -- 5.12282 5.15658 5.16561 5.17126 5.18069 Beta virt. eigenvalues -- 5.19353 5.19677 5.23848 5.24786 5.26962 Beta virt. eigenvalues -- 5.29027 5.29228 5.33267 5.34273 5.34965 Beta virt. eigenvalues -- 5.36313 5.38359 5.40851 5.41772 5.45007 Beta virt. eigenvalues -- 5.49854 5.50856 5.51736 5.54064 5.58484 Beta virt. eigenvalues -- 5.61112 5.63819 5.65828 5.66953 5.69344 Beta virt. eigenvalues -- 5.71481 5.73757 5.79853 5.82130 5.84962 Beta virt. eigenvalues -- 5.87085 5.92207 5.94196 5.95672 5.97224 Beta virt. eigenvalues -- 5.98441 5.99962 6.06784 6.08934 6.11946 Beta virt. eigenvalues -- 6.17871 6.22923 6.27532 6.29729 6.32212 Beta virt. eigenvalues -- 6.35004 6.42783 6.43736 6.46151 6.48095 Beta virt. eigenvalues -- 6.50185 6.52287 6.55428 6.57096 6.58439 Beta virt. eigenvalues -- 6.61019 6.64274 6.66422 6.69197 6.71152 Beta virt. eigenvalues -- 6.72663 6.74831 6.77118 6.80605 6.81274 Beta virt. eigenvalues -- 6.88601 6.90280 6.96133 6.96590 6.98600 Beta virt. eigenvalues -- 7.01394 7.03047 7.04901 7.05733 7.08459 Beta virt. eigenvalues -- 7.09886 7.13324 7.16084 7.18548 7.21381 Beta virt. eigenvalues -- 7.25842 7.27326 7.34322 7.39013 7.46954 Beta virt. eigenvalues -- 7.48475 7.55596 7.60850 7.63151 7.72798 Beta virt. eigenvalues -- 7.83973 7.87160 7.99797 8.08667 8.22873 Beta virt. eigenvalues -- 8.36309 8.45335 14.31271 14.97574 15.42003 Beta virt. eigenvalues -- 15.58479 17.19542 17.51871 18.13178 18.55478 Beta virt. eigenvalues -- 19.10998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.355263 0.391365 0.316748 0.472558 -0.319872 -0.169375 2 H 0.391365 0.382886 -0.017243 -0.009990 -0.020587 0.005598 3 H 0.316748 -0.017243 0.360826 0.007854 0.028655 -0.004811 4 H 0.472558 -0.009990 0.007854 0.377595 -0.041491 -0.036529 5 C -0.319872 -0.020587 0.028655 -0.041491 5.887142 0.371867 6 H -0.169375 0.005598 -0.004811 -0.036529 0.371867 0.716081 7 C 0.046683 -0.029083 0.000668 0.003214 -0.052550 -0.189738 8 H 0.025497 0.002049 -0.002271 -0.000093 -0.109324 -0.064092 9 C -0.053330 0.009436 0.002178 -0.000431 0.086989 0.019881 10 H -0.002356 -0.001777 -0.002253 -0.003663 0.009560 0.018484 11 H 0.001862 0.008497 -0.003391 -0.000158 0.002326 0.001149 12 C -0.010271 -0.004493 0.001809 -0.000315 -0.040533 -0.003658 13 H -0.000547 -0.000369 -0.000077 0.000065 0.005279 0.000437 14 H -0.000749 -0.000843 0.000140 -0.000009 -0.011970 -0.000902 15 H 0.001004 0.000306 0.000320 -0.000114 0.008136 0.000561 16 O 0.074953 -0.002041 -0.009454 0.001283 -0.411162 -0.040587 17 O -0.021551 0.012031 0.002981 0.000047 -0.019101 0.005937 18 H -0.001196 -0.000189 0.002773 -0.000152 0.000817 -0.004902 19 O 0.015704 0.003037 0.009145 0.000757 0.075420 0.011595 20 O 0.009048 0.000439 -0.018357 0.001142 -0.035182 -0.002421 7 8 9 10 11 12 1 C 0.046683 0.025497 -0.053330 -0.002356 0.001862 -0.010271 2 H -0.029083 0.002049 0.009436 -0.001777 0.008497 -0.004493 3 H 0.000668 -0.002271 0.002178 -0.002253 -0.003391 0.001809 4 H 0.003214 -0.000093 -0.000431 -0.003663 -0.000158 -0.000315 5 C -0.052550 -0.109324 0.086989 0.009560 0.002326 -0.040533 6 H -0.189738 -0.064092 0.019881 0.018484 0.001149 -0.003658 7 C 6.053874 0.426782 -0.310377 0.029708 -0.217502 0.020078 8 H 0.426782 0.621525 -0.123445 0.015316 -0.001014 -0.010800 9 C -0.310377 -0.123445 6.399382 0.051300 0.459462 -0.162623 10 H 0.029708 0.015316 0.051300 0.437447 -0.035032 -0.017354 11 H -0.217502 -0.001014 0.459462 -0.035032 0.604422 -0.095877 12 C 0.020078 -0.010800 -0.162623 -0.017354 -0.095877 6.046521 13 H -0.005034 -0.003565 -0.011657 0.001065 -0.006813 0.391486 14 H 0.004664 0.002220 -0.064320 -0.003820 -0.032886 0.483032 15 H -0.026793 -0.023205 0.027977 -0.013567 0.007906 0.358801 16 O 0.030636 0.004900 0.118089 0.016636 0.013036 0.019854 17 O 0.052366 0.002637 -0.245577 0.047995 -0.036487 0.005877 18 H 0.013886 0.012664 -0.003024 0.000695 -0.001911 -0.000750 19 O -0.308069 -0.057983 0.072942 -0.012889 0.047824 0.010291 20 O -0.053179 0.001535 0.000963 0.001734 -0.010382 0.000300 13 14 15 16 17 18 1 C -0.000547 -0.000749 0.001004 0.074953 -0.021551 -0.001196 2 H -0.000369 -0.000843 0.000306 -0.002041 0.012031 -0.000189 3 H -0.000077 0.000140 0.000320 -0.009454 0.002981 0.002773 4 H 0.000065 -0.000009 -0.000114 0.001283 0.000047 -0.000152 5 C 0.005279 -0.011970 0.008136 -0.411162 -0.019101 0.000817 6 H 0.000437 -0.000902 0.000561 -0.040587 0.005937 -0.004902 7 C -0.005034 0.004664 -0.026793 0.030636 0.052366 0.013886 8 H -0.003565 0.002220 -0.023205 0.004900 0.002637 0.012664 9 C -0.011657 -0.064320 0.027977 0.118089 -0.245577 -0.003024 10 H 0.001065 -0.003820 -0.013567 0.016636 0.047995 0.000695 11 H -0.006813 -0.032886 0.007906 0.013036 -0.036487 -0.001911 12 C 0.391486 0.483032 0.358801 0.019854 0.005877 -0.000750 13 H 0.347775 0.004831 0.001333 -0.001311 0.000278 -0.000247 14 H 0.004831 0.409375 -0.020508 0.004074 -0.002058 0.000067 15 H 0.001333 -0.020508 0.402800 0.002486 0.000950 -0.000279 16 O -0.001311 0.004074 0.002486 8.964707 -0.273860 -0.000669 17 O 0.000278 -0.002058 0.000950 -0.273860 8.978847 0.000213 18 H -0.000247 0.000067 -0.000279 -0.000669 0.000213 0.694076 19 O 0.006043 0.004286 -0.009749 0.000505 0.000822 0.018568 20 O -0.000772 0.000182 0.000507 0.008175 -0.001175 0.142109 19 20 1 C 0.015704 0.009048 2 H 0.003037 0.000439 3 H 0.009145 -0.018357 4 H 0.000757 0.001142 5 C 0.075420 -0.035182 6 H 0.011595 -0.002421 7 C -0.308069 -0.053179 8 H -0.057983 0.001535 9 C 0.072942 0.000963 10 H -0.012889 0.001734 11 H 0.047824 -0.010382 12 C 0.010291 0.000300 13 H 0.006043 -0.000772 14 H 0.004286 0.000182 15 H -0.009749 0.000507 16 O 0.000505 0.008175 17 O 0.000822 -0.001175 18 H 0.018568 0.142109 19 O 8.834380 -0.201459 20 O -0.201459 8.435477 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.005527 -0.001788 -0.000786 -0.000806 0.002328 0.000568 2 H -0.001788 0.002217 -0.000654 -0.000570 0.001951 -0.000231 3 H -0.000786 -0.000654 0.002075 0.000621 -0.000806 -0.001222 4 H -0.000806 -0.000570 0.000621 0.000419 0.002970 -0.000809 5 C 0.002328 0.001951 -0.000806 0.002970 0.037683 -0.010819 6 H 0.000568 -0.000231 -0.001222 -0.000809 -0.010819 0.008069 7 C 0.012364 -0.001967 -0.001789 -0.000899 -0.004097 0.015948 8 H -0.000384 -0.000044 0.000013 0.000019 -0.004747 0.000079 9 C -0.019727 0.005641 0.001613 0.001143 0.023321 -0.017796 10 H 0.002603 -0.000976 -0.000371 -0.000289 -0.009706 0.003363 11 H -0.002635 0.000681 0.000435 0.000094 -0.000974 -0.001661 12 C 0.000482 -0.000014 -0.000147 0.000085 0.001021 0.000477 13 H 0.000089 -0.000047 0.000003 -0.000002 -0.000181 0.000110 14 H 0.000237 0.000037 -0.000021 0.000013 0.000769 0.000101 15 H -0.000045 -0.000003 0.000022 0.000011 -0.000255 -0.000172 16 O -0.004203 0.000605 -0.000075 -0.001893 -0.005385 0.000964 17 O 0.006022 -0.003733 0.000314 0.000107 0.002169 0.003093 18 H 0.000006 -0.000005 -0.000033 0.000000 -0.000145 -0.000030 19 O -0.002020 -0.000032 0.001452 0.000318 -0.003268 -0.006450 20 O 0.001106 -0.000006 -0.000756 -0.000126 0.001087 0.003824 7 8 9 10 11 12 1 C 0.012364 -0.000384 -0.019727 0.002603 -0.002635 0.000482 2 H -0.001967 -0.000044 0.005641 -0.000976 0.000681 -0.000014 3 H -0.001789 0.000013 0.001613 -0.000371 0.000435 -0.000147 4 H -0.000899 0.000019 0.001143 -0.000289 0.000094 0.000085 5 C -0.004097 -0.004747 0.023321 -0.009706 -0.000974 0.001021 6 H 0.015948 0.000079 -0.017796 0.003363 -0.001661 0.000477 7 C 0.009337 0.003822 -0.088067 0.024166 -0.007546 0.007227 8 H 0.003822 0.000072 0.005506 -0.000500 -0.000446 -0.000220 9 C -0.088067 0.005506 0.825601 -0.050425 0.036738 -0.008060 10 H 0.024166 -0.000500 -0.050425 -0.097382 -0.011555 0.004498 11 H -0.007546 -0.000446 0.036738 -0.011555 -0.020589 0.008325 12 C 0.007227 -0.000220 -0.008060 0.004498 0.008325 -0.011622 13 H 0.003107 0.000167 -0.006719 -0.000053 0.000386 0.011639 14 H -0.000039 -0.000099 -0.001323 0.004374 -0.000656 -0.003261 15 H 0.000767 -0.000290 0.001423 0.000060 -0.000411 0.000613 16 O -0.015974 0.000200 0.044736 -0.006963 0.002861 -0.001757 17 O 0.029929 0.002316 -0.154098 0.001896 -0.009128 0.000305 18 H 0.000175 -0.000053 0.000195 0.000069 -0.000075 -0.000124 19 O -0.008406 0.001824 0.000148 -0.003312 0.003800 0.000203 20 O 0.001983 -0.000703 -0.002505 0.001502 -0.001250 -0.000600 13 14 15 16 17 18 1 C 0.000089 0.000237 -0.000045 -0.004203 0.006022 0.000006 2 H -0.000047 0.000037 -0.000003 0.000605 -0.003733 -0.000005 3 H 0.000003 -0.000021 0.000022 -0.000075 0.000314 -0.000033 4 H -0.000002 0.000013 0.000011 -0.001893 0.000107 0.000000 5 C -0.000181 0.000769 -0.000255 -0.005385 0.002169 -0.000145 6 H 0.000110 0.000101 -0.000172 0.000964 0.003093 -0.000030 7 C 0.003107 -0.000039 0.000767 -0.015974 0.029929 0.000175 8 H 0.000167 -0.000099 -0.000290 0.000200 0.002316 -0.000053 9 C -0.006719 -0.001323 0.001423 0.044736 -0.154098 0.000195 10 H -0.000053 0.004374 0.000060 -0.006963 0.001896 0.000069 11 H 0.000386 -0.000656 -0.000411 0.002861 -0.009128 -0.000075 12 C 0.011639 -0.003261 0.000613 -0.001757 0.000305 -0.000124 13 H 0.012678 0.000079 0.000600 -0.000489 0.001211 -0.000018 14 H 0.000079 0.000423 0.001200 -0.000497 0.001101 0.000006 15 H 0.000600 0.001200 0.002950 -0.000002 -0.000089 -0.000004 16 O -0.000489 -0.000497 -0.000002 0.089849 -0.042688 -0.000013 17 O 0.001211 0.001101 -0.000089 -0.042688 0.561104 0.000047 18 H -0.000018 0.000006 -0.000004 -0.000013 0.000047 -0.000392 19 O -0.000510 0.000053 0.000196 0.002410 -0.002192 0.000307 20 O 0.000060 0.000052 -0.000089 -0.001143 0.000818 0.000431 19 20 1 C -0.002020 0.001106 2 H -0.000032 -0.000006 3 H 0.001452 -0.000756 4 H 0.000318 -0.000126 5 C -0.003268 0.001087 6 H -0.006450 0.003824 7 C -0.008406 0.001983 8 H 0.001824 -0.000703 9 C 0.000148 -0.002505 10 H -0.003312 0.001502 11 H 0.003800 -0.001250 12 C 0.000203 -0.000600 13 H -0.000510 0.000060 14 H 0.000053 0.000052 15 H 0.000196 -0.000089 16 O 0.002410 -0.001143 17 O -0.002192 0.000818 18 H 0.000307 0.000431 19 O 0.042358 -0.008772 20 O -0.008772 0.015447 Mulliken charges and spin densities: 1 2 1 C -1.131438 -0.001062 2 H 0.270971 0.001061 3 H 0.323758 -0.000113 4 H 0.228428 0.000404 5 C 0.585581 0.032917 6 H 0.365425 -0.002592 7 C 0.509767 -0.019958 8 H 0.280668 0.006532 9 C -0.273815 0.597344 10 H 0.462771 -0.139002 11 H 0.294968 -0.003603 12 C -0.991375 0.009070 13 H 0.271800 0.022109 14 H 0.225192 0.002551 15 H 0.281127 0.006481 16 O -0.520252 0.060543 17 O -0.511173 0.398504 18 H 0.127451 0.000343 19 O -0.521171 0.018108 20 O -0.278682 0.010362 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.308282 0.000290 5 C 0.951006 0.030324 7 C 0.790434 -0.013426 9 C 0.021153 0.593740 12 C -0.213256 0.040212 16 O -0.520252 0.060543 17 O -0.048402 0.259503 19 O -0.521171 0.018108 20 O -0.151231 0.010706 APT charges: 1 1 C -0.024632 2 H 0.010569 3 H 0.026056 4 H 0.003765 5 C 0.392445 6 H -0.003477 7 C 0.224545 8 H -0.052182 9 C 0.318805 10 H -0.216404 11 H -0.017072 12 C -0.031771 13 H -0.018382 14 H 0.002759 15 H 0.006717 16 O -0.393298 17 O 0.072537 18 H 0.249138 19 O -0.226546 20 O -0.323571 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015757 5 C 0.388968 7 C 0.172363 9 C 0.301733 12 C -0.040677 16 O -0.393298 17 O -0.143867 19 O -0.226546 20 O -0.074433 Electronic spatial extent (au): = 1286.8267 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8652 Y= 2.4924 Z= -0.3019 Tot= 3.1276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0942 YY= -51.5278 ZZ= -54.1239 XY= 2.0263 XZ= 5.3886 YZ= -2.0627 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5122 YY= 3.0542 ZZ= 0.4581 XY= 2.0263 XZ= 5.3886 YZ= -2.0627 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.7797 YYY= -1.1809 ZZZ= -2.4819 XYY= -7.3466 XXY= 19.6054 XXZ= -8.2540 XZZ= -4.1864 YZZ= 1.6128 YYZ= -1.5634 XYZ= 3.8473 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -682.3423 YYYY= -682.6147 ZZZZ= -181.8584 XXXY= -42.7043 XXXZ= 36.7986 YYYX= -15.3400 YYYZ= 3.9600 ZZZX= 6.5253 ZZZY= 3.9329 XXYY= -224.2303 XXZZ= -143.9680 YYZZ= -147.6989 XXYZ= -11.4060 YYXZ= 9.0370 ZZXY= -3.1243 N-N= 5.149073516982D+02 E-N=-2.196888990889D+03 KE= 4.949778338234D+02 Exact polarizability: 92.246 -0.566 103.026 2.713 3.105 72.710 Approx polarizability: 98.315 -2.575 98.445 4.845 7.056 86.368 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00006 0.06923 0.02470 0.02309 2 H(1) -0.00012 -0.53819 -0.19204 -0.17952 3 H(1) -0.00010 -0.45966 -0.16402 -0.15333 4 H(1) 0.00070 3.12006 1.11332 1.04074 5 C(13) -0.00191 -2.14438 -0.76517 -0.71529 6 H(1) -0.00033 -1.47753 -0.52722 -0.49285 7 C(13) 0.01643 18.47429 6.59208 6.16236 8 H(1) 0.00057 2.54481 0.90805 0.84886 9 C(13) 0.08418 94.63802 33.76920 31.56785 10 H(1) -0.02568 -114.76448 -40.95082 -38.28131 11 H(1) -0.00556 -24.86150 -8.87120 -8.29290 12 C(13) -0.00605 -6.80098 -2.42676 -2.26856 13 H(1) 0.01825 81.58421 29.11127 27.21356 14 H(1) 0.00163 7.28282 2.59869 2.42929 15 H(1) 0.00417 18.62746 6.64674 6.21345 16 O(17) 0.02539 -15.39193 -5.49222 -5.13419 17 O(17) 0.02667 -16.16492 -5.76804 -5.39204 18 H(1) -0.00004 -0.19761 -0.07051 -0.06591 19 O(17) 0.05803 -35.17725 -12.55212 -11.73387 20 O(17) 0.00147 -0.89199 -0.31828 -0.29754 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001204 0.001219 -0.000015 2 Atom -0.001386 0.001021 0.000365 3 Atom 0.001688 0.000197 -0.001885 4 Atom -0.000507 0.002857 -0.002350 5 Atom -0.005061 0.031590 -0.026528 6 Atom 0.003394 -0.001548 -0.001846 7 Atom -0.005503 0.007235 -0.001732 8 Atom 0.001320 -0.004976 0.003656 9 Atom 0.266381 0.057213 -0.323594 10 Atom -0.008177 0.108142 -0.099964 11 Atom -0.017275 -0.026269 0.043544 12 Atom -0.013106 0.030483 -0.017378 13 Atom -0.000889 0.007711 -0.006821 14 Atom -0.000780 0.007958 -0.007178 15 Atom -0.005471 0.001743 0.003728 16 Atom -0.181094 0.403760 -0.222666 17 Atom -0.494437 1.382226 -0.887789 18 Atom 0.002840 -0.000414 -0.002426 19 Atom 0.030111 -0.011466 -0.018645 20 Atom 0.047519 -0.016186 -0.031333 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003894 -0.002502 -0.006520 2 Atom 0.003111 -0.004921 -0.004946 3 Atom 0.002760 -0.002188 -0.001426 4 Atom 0.003285 -0.001600 -0.001608 5 Atom -0.021334 -0.002800 0.016327 6 Atom 0.003135 0.005177 0.003477 7 Atom -0.001253 0.008994 -0.006777 8 Atom -0.001926 0.008561 0.000487 9 Atom -0.496365 -0.100619 0.083685 10 Atom -0.148701 -0.033394 0.060525 11 Atom -0.019393 -0.012993 -0.003184 12 Atom -0.009924 -0.001351 -0.006611 13 Atom -0.003755 -0.000682 -0.002914 14 Atom 0.007970 0.000990 0.002269 15 Atom 0.002685 -0.004245 -0.009375 16 Atom -0.067457 -0.029301 -0.017780 17 Atom -1.002923 -0.105355 0.254764 18 Atom -0.000716 0.002042 -0.000836 19 Atom -0.043750 -0.060958 0.038536 20 Atom 0.021462 0.007319 -0.002435 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0061 -0.822 -0.293 -0.274 -0.2232 0.7107 0.6671 1 C(13) Bbb -0.0030 -0.408 -0.146 -0.136 0.8871 -0.1355 0.4412 Bcc 0.0092 1.230 0.439 0.410 0.4040 0.6903 -0.6002 Baa -0.0057 -3.037 -1.084 -1.013 0.6590 0.2236 0.7181 2 H(1) Bbb -0.0031 -1.665 -0.594 -0.555 -0.5716 0.7695 0.2849 Bcc 0.0088 4.702 1.678 1.569 -0.4889 -0.5982 0.6350 Baa -0.0029 -1.564 -0.558 -0.522 0.3908 0.0734 0.9176 3 H(1) Bbb -0.0019 -1.005 -0.359 -0.335 -0.5387 0.8265 0.1633 Bcc 0.0048 2.569 0.917 0.857 0.7464 0.5581 -0.3625 Baa -0.0033 -1.761 -0.628 -0.587 0.5782 -0.0969 0.8101 4 H(1) Bbb -0.0022 -1.168 -0.417 -0.390 0.6311 -0.5762 -0.5193 Bcc 0.0055 2.929 1.045 0.977 0.5171 0.8115 -0.2720 Baa -0.0312 -4.184 -1.493 -1.395 -0.1379 -0.2930 0.9461 5 C(13) Bbb -0.0138 -1.853 -0.661 -0.618 0.9092 0.3415 0.2383 Bcc 0.0450 6.037 2.154 2.014 -0.3930 0.8930 0.2193 Baa -0.0057 -3.051 -1.089 -1.018 -0.3157 -0.4563 0.8319 6 H(1) Bbb -0.0029 -1.533 -0.547 -0.511 -0.5736 0.7902 0.2158 Bcc 0.0086 4.584 1.636 1.529 0.7559 0.4090 0.5112 Baa -0.0134 -1.797 -0.641 -0.599 0.7284 -0.1736 -0.6628 7 C(13) Bbb 0.0006 0.085 0.030 0.028 0.6017 0.6249 0.4975 Bcc 0.0128 1.712 0.611 0.571 -0.3278 0.7612 -0.5596 Baa -0.0074 -3.973 -1.418 -1.325 0.6270 0.5894 -0.5094 8 H(1) Bbb -0.0037 -1.992 -0.711 -0.664 -0.4125 0.8059 0.4248 Bcc 0.0112 5.965 2.128 1.990 0.6609 -0.0562 0.7484 Baa -0.3459 -46.421 -16.564 -15.484 0.5762 0.7677 -0.2804 9 C(13) Bbb -0.3401 -45.637 -16.284 -15.223 0.2739 0.1418 0.9512 Bcc 0.6860 92.058 32.848 30.707 0.7700 -0.6249 -0.1285 Baa -0.1190 -63.483 -22.652 -21.176 -0.3735 -0.4593 0.8059 10 H(1) Bbb -0.1053 -56.173 -20.044 -18.737 0.7483 0.3642 0.5544 Bcc 0.2243 119.657 42.696 39.913 -0.5481 0.8102 0.2077 Baa -0.0430 -22.941 -8.186 -7.652 0.6364 0.7614 0.1236 11 H(1) Bbb -0.0032 -1.716 -0.612 -0.572 0.7439 -0.6482 0.1626 Bcc 0.0462 24.657 8.798 8.225 -0.2039 0.0115 0.9789 Baa -0.0198 -2.651 -0.946 -0.884 0.4824 0.2073 0.8511 12 C(13) Bbb -0.0136 -1.830 -0.653 -0.610 0.8519 0.1151 -0.5109 Bcc 0.0334 4.481 1.599 1.495 -0.2038 0.9715 -0.1211 Baa -0.0077 -4.109 -1.466 -1.371 0.2234 0.2334 0.9464 13 H(1) Bbb -0.0018 -0.962 -0.343 -0.321 0.9183 0.2752 -0.2846 Bcc 0.0095 5.071 1.809 1.692 -0.3269 0.9326 -0.1528 Baa -0.0075 -4.014 -1.432 -1.339 0.0665 -0.1781 0.9818 14 H(1) Bbb -0.0055 -2.910 -1.038 -0.971 0.8611 -0.4868 -0.1466 Bcc 0.0130 6.924 2.471 2.310 0.5041 0.8551 0.1210 Baa -0.0075 -4.027 -1.437 -1.343 0.7009 0.3961 0.5932 15 H(1) Bbb -0.0059 -3.155 -1.126 -1.052 0.6667 -0.6593 -0.3475 Bcc 0.0135 7.182 2.563 2.396 -0.2535 -0.6391 0.7262 Baa -0.2414 17.467 6.233 5.826 0.5036 0.0764 0.8605 16 O(17) Bbb -0.1704 12.328 4.399 4.112 0.8566 0.0849 -0.5089 Bcc 0.4118 -29.795 -10.632 -9.939 -0.1119 0.9935 -0.0227 Baa -0.9310 67.365 24.038 22.471 0.8655 0.4073 -0.2916 17 O(17) Bbb -0.9141 66.147 23.603 22.064 0.3071 0.0286 0.9513 Bcc 1.8451 -133.512 -47.641 -44.535 -0.3958 0.9128 0.1004 Baa -0.0032 -1.729 -0.617 -0.577 -0.2901 0.2030 0.9352 18 H(1) Bbb -0.0005 -0.275 -0.098 -0.092 0.2769 0.9532 -0.1210 Bcc 0.0038 2.005 0.715 0.669 0.9160 -0.2239 0.3328 Baa -0.0621 4.490 1.602 1.498 0.4358 -0.2758 0.8568 19 O(17) Bbb -0.0391 2.830 1.010 0.944 0.5344 0.8452 0.0003 Bcc 0.1012 -7.321 -2.612 -2.442 0.7242 -0.4577 -0.5157 Baa -0.0336 2.433 0.868 0.811 -0.1740 0.3432 0.9230 20 O(17) Bbb -0.0209 1.514 0.540 0.505 -0.2400 0.8942 -0.3778 Bcc 0.0545 -3.946 -1.408 -1.316 0.9550 0.2873 0.0733 --------------------------------------------------------------------------------- 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 ----1921.8029 -4.5126 -0.0008 -0.0007 0.0008 1.9178 Low frequencies --- 6.7571 60.1017 117.3210 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 34.3930161 18.0361504 49.8547005 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 -- -1921.8029 60.0918 117.3206 Red. masses -- 1.1112 3.4069 4.4355 Frc consts -- 2.4180 0.0072 0.0360 IR Inten -- 1122.4048 1.7283 2.4581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.11 0.04 0.18 0.10 -0.14 -0.02 2 1 0.00 0.01 0.00 0.28 0.03 0.06 0.07 -0.14 0.00 3 1 0.00 0.00 0.00 0.15 0.17 0.34 0.10 -0.23 -0.02 4 1 0.00 0.00 0.00 -0.02 0.00 0.19 0.18 -0.11 -0.08 5 6 -0.01 0.00 0.00 -0.01 -0.05 0.10 0.04 -0.05 0.02 6 1 0.01 -0.01 0.00 -0.10 -0.10 0.19 0.06 -0.05 0.00 7 6 0.00 0.01 0.00 0.02 -0.05 0.00 -0.04 -0.07 0.08 8 1 -0.01 0.00 0.00 0.09 -0.10 -0.02 -0.11 -0.05 0.10 9 6 0.05 -0.05 0.00 0.02 -0.05 0.01 -0.03 -0.01 0.02 10 1 -0.53 0.81 0.22 0.05 0.00 -0.16 -0.01 0.01 0.07 11 1 -0.09 0.07 -0.01 0.10 -0.20 0.02 -0.01 0.10 0.03 12 6 -0.01 0.01 0.00 -0.14 0.06 0.16 -0.07 -0.06 -0.16 13 1 0.01 0.01 0.00 -0.20 -0.02 0.34 -0.12 -0.10 -0.33 14 1 0.00 -0.01 0.00 -0.11 0.04 0.14 -0.13 0.09 -0.18 15 1 0.01 0.00 0.00 -0.23 0.24 0.11 -0.01 -0.21 -0.13 16 8 0.02 0.01 0.02 -0.07 -0.10 -0.03 0.06 0.04 0.02 17 8 -0.01 -0.04 -0.03 0.04 0.00 -0.17 0.03 0.04 0.05 18 1 0.00 0.00 0.00 0.10 0.13 -0.18 0.03 0.52 0.20 19 8 0.00 0.00 0.00 0.00 0.03 -0.07 -0.02 -0.13 0.14 20 8 0.00 0.00 0.00 0.01 0.10 -0.14 -0.07 0.31 -0.14 4 5 6 A A A Frequencies -- 130.3434 180.7646 189.6550 Red. masses -- 3.3015 1.0925 1.1100 Frc consts -- 0.0330 0.0210 0.0235 IR Inten -- 1.8498 0.3725 1.6461 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.05 0.09 0.02 0.05 0.02 -0.01 -0.01 -0.01 2 1 0.17 0.12 0.04 -0.39 0.39 0.14 0.09 -0.11 -0.03 3 1 0.15 -0.02 0.17 -0.07 -0.39 -0.26 0.01 0.11 0.06 4 1 0.20 0.07 0.10 0.52 0.16 0.21 -0.15 -0.04 -0.06 5 6 -0.02 0.03 0.05 0.00 0.00 -0.01 0.00 0.01 0.01 6 1 -0.07 -0.01 0.11 0.00 -0.03 0.00 0.01 0.02 0.00 7 6 -0.06 0.03 0.05 -0.01 0.00 -0.02 -0.01 0.01 0.02 8 1 -0.02 0.03 0.05 -0.02 0.01 -0.02 -0.03 0.01 0.02 9 6 -0.07 -0.01 0.10 0.00 -0.01 -0.02 0.00 0.02 -0.01 10 1 -0.11 -0.04 0.14 0.00 -0.02 -0.02 0.00 0.03 -0.02 11 1 -0.15 0.10 0.09 0.01 -0.03 -0.02 0.04 0.03 0.00 12 6 0.22 -0.16 0.01 0.00 0.00 0.02 0.03 0.01 -0.02 13 1 0.36 0.00 -0.20 0.04 0.04 0.19 0.21 0.17 0.49 14 1 0.21 -0.24 0.07 0.09 -0.09 -0.04 0.39 -0.27 -0.34 15 1 0.35 -0.36 0.06 -0.13 0.08 -0.02 -0.46 0.11 -0.19 16 8 -0.06 0.11 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.02 17 8 -0.01 0.05 -0.08 -0.01 -0.03 0.00 0.00 0.02 0.01 18 1 -0.04 -0.09 -0.13 -0.03 0.04 0.07 -0.05 0.01 0.07 19 8 -0.12 -0.02 -0.02 0.00 -0.02 0.01 -0.02 -0.03 0.02 20 8 -0.03 -0.07 -0.10 -0.01 0.02 0.00 0.01 -0.01 -0.04 7 8 9 A A A Frequencies -- 212.1036 230.8665 263.3566 Red. masses -- 1.2787 3.6790 2.8514 Frc consts -- 0.0339 0.1155 0.1165 IR Inten -- 87.6650 0.9842 16.2314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 0.10 0.05 0.00 -0.14 0.19 0.01 2 1 0.00 0.05 0.00 0.28 0.02 -0.11 -0.14 0.21 0.00 3 1 -0.03 0.14 0.03 0.14 0.24 0.14 -0.15 0.40 -0.05 4 1 -0.10 0.04 0.05 -0.08 0.00 0.04 -0.31 0.12 0.18 5 6 0.00 0.02 -0.01 0.06 -0.06 -0.07 0.04 0.01 -0.05 6 1 -0.01 0.02 0.00 0.13 -0.18 -0.06 0.07 -0.01 -0.07 7 6 0.00 0.02 -0.01 -0.05 -0.05 -0.17 -0.01 -0.01 -0.02 8 1 -0.04 0.04 0.00 -0.05 -0.09 -0.18 -0.13 0.08 0.02 9 6 0.01 0.01 -0.01 -0.10 -0.07 -0.09 -0.01 -0.01 -0.02 10 1 0.00 0.00 -0.02 -0.06 0.00 0.04 0.00 0.03 -0.05 11 1 0.02 -0.01 -0.01 -0.25 -0.11 -0.11 0.00 -0.04 -0.02 12 6 0.01 0.02 0.01 0.05 -0.06 0.10 0.04 -0.01 0.02 13 1 -0.02 -0.02 -0.09 0.15 0.04 0.19 0.05 0.00 -0.04 14 1 -0.07 0.06 0.09 0.08 -0.26 0.18 -0.01 -0.03 0.10 15 1 0.12 0.01 0.05 0.08 0.05 0.10 0.13 0.00 0.05 16 8 -0.01 -0.02 0.00 0.11 -0.01 0.02 0.05 -0.06 0.01 17 8 0.00 -0.01 -0.01 0.05 0.03 0.07 0.08 0.06 -0.06 18 1 -0.52 0.06 0.79 -0.31 0.13 0.34 0.43 0.08 -0.45 19 8 0.01 -0.06 0.03 0.00 0.04 -0.10 -0.01 -0.20 0.11 20 8 0.05 -0.03 -0.07 -0.21 0.09 0.14 -0.05 0.02 0.01 10 11 12 A A A Frequencies -- 282.7393 320.7824 416.6449 Red. masses -- 4.1038 3.0751 6.0679 Frc consts -- 0.1933 0.1864 0.6206 IR Inten -- 7.2661 7.7961 0.9225 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.18 0.00 0.07 -0.12 0.00 0.01 0.00 -0.05 2 1 0.47 0.16 -0.20 0.12 -0.17 -0.01 -0.05 -0.10 0.04 3 1 0.27 0.34 0.28 0.09 -0.24 0.09 -0.01 -0.06 -0.11 4 1 0.02 0.13 0.01 0.15 -0.08 -0.15 0.05 0.02 -0.17 5 6 -0.01 0.07 -0.10 -0.03 -0.02 0.03 0.08 0.12 0.05 6 1 -0.07 0.04 -0.03 -0.07 -0.01 0.05 0.09 0.18 0.01 7 6 -0.01 0.04 -0.02 -0.02 0.02 -0.04 -0.04 0.13 0.12 8 1 -0.08 0.13 0.02 -0.15 -0.04 -0.06 -0.01 0.16 0.14 9 6 0.03 -0.01 -0.02 0.01 0.14 -0.15 0.18 0.02 0.02 10 1 0.03 -0.14 0.06 -0.04 0.10 -0.16 0.23 -0.11 -0.08 11 1 0.02 -0.01 -0.02 0.05 0.08 -0.14 0.45 -0.04 0.06 12 6 -0.07 0.02 -0.02 0.16 0.20 0.06 0.03 0.09 -0.03 13 1 -0.14 -0.05 0.03 0.21 0.26 -0.01 -0.11 -0.06 -0.07 14 1 -0.08 0.09 -0.05 0.04 0.05 0.33 -0.04 0.27 -0.06 15 1 -0.12 0.07 -0.04 0.42 0.34 0.14 0.03 0.12 -0.04 16 8 -0.01 0.08 -0.08 -0.05 -0.10 0.03 0.08 -0.07 0.04 17 8 -0.15 -0.25 0.17 -0.10 0.01 0.03 0.23 -0.22 -0.04 18 1 0.20 0.00 -0.20 0.11 0.04 -0.11 -0.31 -0.07 -0.03 19 8 0.00 -0.09 0.06 -0.02 -0.10 0.04 -0.26 0.05 -0.03 20 8 0.02 -0.01 -0.02 -0.03 0.00 -0.02 -0.27 -0.05 -0.04 13 14 15 A A A Frequencies -- 448.8856 499.0831 558.3093 Red. masses -- 4.3499 3.9966 3.2876 Frc consts -- 0.5164 0.5865 0.6038 IR Inten -- 3.1485 2.5704 13.5811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.07 0.12 -0.06 -0.03 0.08 0.02 0.03 -0.03 2 1 -0.19 -0.13 0.20 -0.18 -0.03 0.16 0.08 0.04 -0.08 3 1 -0.15 0.07 -0.03 -0.11 0.15 -0.12 0.04 -0.06 0.08 4 1 -0.25 -0.11 0.17 -0.21 -0.09 0.22 0.10 0.07 -0.11 5 6 -0.01 -0.05 0.11 0.09 -0.08 0.04 -0.06 0.06 -0.01 6 1 0.04 -0.14 0.11 -0.03 -0.01 0.09 -0.09 0.11 -0.01 7 6 -0.05 -0.09 -0.03 0.16 -0.08 0.03 0.12 -0.03 0.01 8 1 -0.14 -0.22 -0.08 0.34 -0.13 0.00 0.26 0.05 0.03 9 6 0.11 -0.11 -0.22 -0.01 0.17 0.18 0.21 -0.09 0.04 10 1 0.24 0.00 -0.10 -0.06 -0.10 0.22 0.15 0.20 -0.26 11 1 0.26 -0.22 -0.20 -0.22 0.38 0.15 0.58 -0.34 0.08 12 6 0.04 0.02 0.02 0.03 0.13 -0.02 0.02 -0.06 0.00 13 1 -0.04 -0.07 0.12 0.08 0.18 -0.05 -0.10 -0.19 -0.02 14 1 -0.07 -0.03 0.21 0.10 0.17 -0.14 0.01 0.13 -0.10 15 1 0.16 0.30 0.04 -0.05 -0.03 -0.03 -0.05 -0.08 -0.03 16 8 -0.02 0.34 -0.05 0.01 0.07 -0.14 -0.06 0.01 0.05 17 8 0.05 -0.05 0.04 -0.07 -0.09 -0.04 -0.13 0.17 0.05 18 1 0.01 0.00 -0.01 -0.05 0.09 0.09 -0.04 0.04 0.03 19 8 -0.01 -0.02 0.01 0.07 -0.11 -0.13 0.03 -0.10 -0.09 20 8 0.00 -0.01 -0.03 -0.14 0.01 0.04 -0.13 -0.02 0.01 16 17 18 A A A Frequencies -- 587.2135 701.2993 821.3767 Red. masses -- 3.5963 2.7049 3.0665 Frc consts -- 0.7306 0.7838 1.2189 IR Inten -- 2.9383 1.1601 1.5130 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.02 -0.02 0.08 -0.08 -0.14 0.18 2 1 0.05 -0.28 0.10 -0.22 -0.39 0.42 0.07 -0.02 0.02 3 1 0.01 -0.28 0.11 -0.08 0.05 -0.32 -0.02 -0.23 0.44 4 1 0.13 0.08 -0.45 -0.17 -0.04 -0.17 0.04 -0.12 0.26 5 6 -0.06 0.21 0.11 0.20 0.12 0.11 -0.09 -0.05 -0.11 6 1 -0.08 0.18 0.14 0.01 0.10 0.27 -0.01 -0.13 -0.14 7 6 0.05 0.09 -0.16 0.01 0.12 -0.03 -0.03 0.21 -0.16 8 1 0.06 0.08 -0.17 -0.06 0.09 -0.04 -0.10 0.41 -0.08 9 6 -0.06 -0.01 -0.01 -0.05 -0.02 -0.05 0.07 -0.01 0.07 10 1 0.02 -0.14 0.22 -0.09 0.09 -0.22 -0.01 -0.06 0.05 11 1 -0.41 0.09 -0.06 0.13 -0.30 -0.04 -0.07 -0.12 0.04 12 6 -0.04 -0.05 0.00 -0.04 -0.09 0.02 0.03 0.01 0.02 13 1 -0.05 -0.05 0.03 0.00 -0.04 -0.05 -0.13 -0.16 -0.05 14 1 -0.02 -0.03 -0.03 -0.02 -0.12 0.01 0.06 0.31 -0.21 15 1 -0.08 -0.05 -0.01 -0.03 -0.15 0.02 -0.16 -0.15 -0.03 16 8 -0.12 0.05 0.12 0.07 -0.06 -0.10 0.08 -0.01 -0.07 17 8 0.13 -0.07 -0.04 -0.13 0.01 0.01 0.02 0.03 0.03 18 1 0.11 0.08 0.03 0.01 0.00 -0.01 0.02 0.00 -0.03 19 8 0.11 -0.15 -0.06 -0.01 0.00 0.01 -0.01 -0.02 0.03 20 8 -0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 834.1167 910.8502 948.7969 Red. masses -- 1.3174 2.4089 2.2072 Frc consts -- 0.5400 1.1775 1.1707 IR Inten -- 5.1297 7.2158 10.7199 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.09 0.00 -0.07 0.00 -0.10 0.01 2 1 -0.04 -0.05 0.06 -0.13 0.01 0.08 0.03 0.24 -0.17 3 1 -0.01 0.03 -0.08 0.01 0.28 -0.42 0.03 0.12 0.10 4 1 -0.03 0.00 -0.04 -0.15 -0.09 0.12 -0.01 -0.16 0.46 5 6 0.02 0.01 0.01 0.12 -0.11 0.00 0.08 -0.03 -0.05 6 1 -0.03 0.01 0.05 0.24 -0.34 0.02 0.18 0.20 -0.25 7 6 0.03 0.00 0.00 -0.06 0.06 -0.10 0.08 0.14 0.06 8 1 -0.03 -0.02 0.00 -0.16 0.04 -0.11 0.17 0.20 0.08 9 6 0.09 -0.03 -0.03 0.04 -0.02 0.06 -0.03 0.05 -0.07 10 1 -0.07 -0.20 0.30 0.05 -0.09 0.05 0.01 -0.03 -0.07 11 1 -0.39 0.46 -0.08 -0.08 -0.19 0.03 0.14 0.19 -0.04 12 6 0.04 -0.05 -0.01 0.05 0.05 0.03 -0.06 -0.11 -0.02 13 1 -0.25 -0.37 0.27 -0.10 -0.11 -0.09 0.01 -0.03 0.14 14 1 -0.12 0.14 0.09 0.11 0.38 -0.25 -0.15 -0.36 0.25 15 1 -0.03 0.35 -0.06 -0.16 -0.16 -0.02 0.11 0.17 0.02 16 8 -0.01 -0.03 -0.03 -0.12 0.04 0.14 -0.03 0.04 0.11 17 8 -0.03 0.06 0.01 -0.05 -0.01 -0.06 -0.05 -0.03 -0.07 18 1 -0.03 -0.01 -0.02 0.00 -0.01 -0.02 0.01 0.03 0.01 19 8 -0.03 0.02 0.03 -0.01 0.00 0.02 0.03 -0.01 0.00 20 8 -0.02 -0.01 -0.02 0.01 0.01 0.00 -0.04 -0.01 -0.01 22 23 24 A A A Frequencies -- 975.5636 1031.8729 1038.0821 Red. masses -- 5.8367 3.3237 2.3227 Frc consts -- 3.2729 2.0851 1.4747 IR Inten -- 25.9616 24.6809 3.5696 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.10 0.04 0.03 0.02 -0.06 -0.04 2 1 0.02 -0.02 -0.01 0.20 -0.06 -0.12 -0.03 0.23 -0.14 3 1 0.00 -0.04 0.00 -0.01 -0.32 0.41 0.03 0.20 -0.05 4 1 0.04 0.05 -0.11 0.22 0.17 -0.29 -0.04 -0.13 0.36 5 6 -0.03 -0.02 0.02 0.05 0.04 0.00 0.00 0.01 0.03 6 1 -0.05 -0.02 0.04 0.32 0.02 -0.19 -0.19 0.35 0.01 7 6 0.20 -0.05 -0.10 0.12 -0.09 -0.03 0.18 0.01 -0.03 8 1 -0.03 -0.11 -0.10 0.01 -0.16 -0.04 0.09 -0.18 -0.09 9 6 0.01 0.00 -0.03 0.01 -0.02 -0.01 0.02 -0.02 -0.07 10 1 0.11 0.03 0.01 0.16 -0.14 -0.05 0.09 0.12 -0.04 11 1 -0.40 -0.22 -0.11 -0.28 -0.07 -0.06 -0.42 -0.17 -0.15 12 6 -0.06 0.03 0.05 0.02 0.02 0.02 -0.03 0.01 0.05 13 1 0.17 0.27 -0.22 -0.02 -0.01 -0.05 0.06 0.10 -0.16 14 1 0.12 -0.09 -0.13 0.05 0.13 -0.10 0.10 0.00 -0.13 15 1 -0.04 -0.40 0.08 -0.06 -0.07 0.00 -0.07 -0.31 0.05 16 8 0.01 0.01 0.01 0.15 0.05 0.12 -0.08 -0.02 -0.05 17 8 -0.01 0.00 -0.01 -0.17 -0.05 -0.16 0.06 0.03 0.07 18 1 0.00 0.03 -0.11 -0.08 -0.07 -0.01 -0.08 -0.06 -0.01 19 8 0.17 0.19 0.30 -0.14 0.00 0.02 -0.16 -0.03 0.01 20 8 -0.25 -0.15 -0.20 0.06 0.04 0.04 0.06 0.04 0.04 25 26 27 A A A Frequencies -- 1066.1003 1094.9215 1130.1400 Red. masses -- 1.6758 2.3582 2.5884 Frc consts -- 1.1222 1.6657 1.9478 IR Inten -- 12.8895 4.3419 22.8547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.03 -0.01 0.03 -0.07 -0.09 0.04 0.07 2 1 0.07 0.23 -0.23 0.04 0.09 -0.14 0.20 -0.16 -0.04 3 1 0.03 0.04 0.21 0.00 0.01 -0.05 -0.03 -0.30 0.32 4 1 0.08 -0.05 0.28 0.02 0.04 -0.10 0.19 0.15 -0.24 5 6 0.06 0.09 0.05 -0.08 -0.08 0.10 0.22 -0.01 -0.10 6 1 0.04 0.44 -0.11 -0.11 -0.18 0.17 0.34 -0.08 -0.17 7 6 -0.09 -0.03 0.07 -0.01 0.03 -0.04 -0.01 -0.06 0.00 8 1 -0.19 -0.26 -0.02 -0.14 -0.23 -0.14 -0.09 0.04 0.04 9 6 -0.06 -0.01 -0.04 0.03 0.22 -0.03 0.01 0.05 0.02 10 1 -0.11 0.00 -0.04 0.15 0.28 -0.39 0.16 0.36 -0.34 11 1 -0.07 -0.20 -0.05 0.15 0.36 -0.01 -0.08 0.22 0.01 12 6 0.09 0.01 0.04 0.00 -0.15 0.10 0.00 -0.03 0.02 13 1 -0.17 -0.25 -0.03 -0.18 -0.33 0.04 -0.03 -0.06 0.02 14 1 0.06 0.39 -0.17 -0.03 0.08 -0.02 0.00 -0.01 0.01 15 1 -0.19 -0.06 -0.04 -0.22 -0.27 0.05 -0.03 -0.07 0.02 16 8 0.01 -0.01 -0.01 0.06 0.01 -0.01 -0.18 -0.01 -0.05 17 8 -0.01 -0.01 0.00 0.01 -0.03 0.00 0.06 0.00 0.07 18 1 0.06 0.05 0.02 0.01 0.00 0.00 -0.03 -0.02 -0.01 19 8 0.09 0.01 -0.02 -0.01 -0.01 0.00 -0.01 0.02 0.01 20 8 -0.03 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1133.8576 1143.4863 1173.7134 Red. masses -- 1.8915 1.3080 2.7107 Frc consts -- 1.4327 1.0077 2.2002 IR Inten -- 3.9501 13.8326 6.2609 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.02 -0.03 0.01 0.00 -0.10 0.04 -0.12 2 1 -0.09 0.03 0.07 0.05 -0.02 -0.03 0.24 0.23 -0.45 3 1 0.01 0.09 -0.04 0.00 -0.06 0.10 0.00 -0.08 0.24 4 1 -0.09 -0.09 0.17 0.07 0.05 -0.06 0.25 0.13 -0.10 5 6 -0.01 0.10 -0.03 0.04 -0.01 -0.01 0.07 -0.13 0.20 6 1 0.08 0.08 -0.09 0.06 -0.02 -0.02 0.07 -0.25 0.27 7 6 -0.13 -0.04 0.01 -0.01 -0.01 0.01 -0.05 0.16 0.04 8 1 -0.32 -0.04 0.01 -0.11 -0.10 -0.03 0.00 0.05 0.00 9 6 0.17 -0.02 0.02 0.07 0.07 -0.08 0.06 -0.12 0.02 10 1 0.35 0.00 -0.13 -0.36 -0.36 0.64 0.09 -0.10 -0.02 11 1 -0.32 0.44 -0.04 0.35 -0.03 -0.03 -0.31 -0.02 -0.03 12 6 -0.09 0.01 0.04 -0.05 -0.02 0.06 -0.05 0.05 -0.04 13 1 0.18 0.29 -0.13 0.05 0.09 -0.12 0.12 0.22 -0.03 14 1 0.07 -0.24 -0.01 0.06 -0.09 -0.04 0.01 -0.16 0.02 15 1 0.07 -0.28 0.11 -0.06 -0.27 0.08 0.15 0.04 0.02 16 8 0.03 -0.02 0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.06 17 8 -0.04 0.01 -0.02 0.00 0.02 0.00 -0.02 0.02 0.02 18 1 0.02 0.01 0.01 0.00 0.00 0.00 0.05 0.04 0.03 19 8 0.03 -0.01 -0.04 -0.01 0.00 -0.01 0.03 -0.02 -0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1184.6183 1298.0281 1337.3927 Red. masses -- 2.4420 1.3080 1.3287 Frc consts -- 2.0191 1.2984 1.4003 IR Inten -- 4.9545 1.1924 4.0244 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.05 -0.01 -0.04 -0.02 0.01 0.04 0.03 2 1 -0.02 -0.22 0.21 -0.02 0.12 -0.09 0.05 -0.09 0.05 3 1 -0.03 -0.12 -0.13 0.01 0.10 0.05 -0.02 -0.11 -0.08 4 1 -0.07 0.07 -0.25 0.02 -0.04 0.08 -0.03 0.04 -0.11 5 6 -0.05 -0.10 -0.09 0.00 0.08 0.04 0.03 -0.09 -0.01 6 1 -0.10 -0.08 -0.06 0.21 -0.32 0.08 -0.22 0.57 -0.15 7 6 0.02 0.08 0.22 -0.03 -0.05 -0.03 -0.05 0.05 -0.05 8 1 0.11 0.25 0.28 0.62 0.36 0.10 0.34 -0.29 -0.21 9 6 -0.03 -0.03 -0.17 -0.04 -0.04 -0.06 -0.01 -0.08 0.00 10 1 0.05 -0.03 -0.12 -0.03 -0.01 -0.03 0.02 -0.03 -0.07 11 1 -0.43 -0.03 -0.23 0.17 0.37 -0.02 0.23 0.41 0.06 12 6 0.02 0.02 0.09 0.01 0.02 0.06 -0.01 0.01 0.03 13 1 -0.06 -0.06 -0.18 -0.01 0.01 -0.14 0.05 0.09 -0.12 14 1 0.13 0.17 -0.18 0.10 0.12 -0.13 0.07 0.07 -0.10 15 1 -0.18 -0.29 0.04 -0.09 -0.09 0.03 0.00 0.02 0.03 16 8 0.01 0.02 0.02 0.00 -0.01 -0.02 0.01 0.01 0.01 17 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.06 0.06 -0.02 -0.02 -0.01 0.06 0.04 0.03 19 8 0.04 -0.02 -0.07 -0.01 0.00 0.03 -0.01 0.00 0.03 20 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1343.9219 1386.1484 1401.3375 Red. masses -- 1.1653 1.2479 1.1634 Frc consts -- 1.2401 1.4127 1.3461 IR Inten -- 1.6774 10.4856 49.4256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.02 -0.01 0.06 0.00 -0.02 0.03 2 1 0.06 0.03 -0.09 0.07 0.16 -0.07 0.04 0.12 -0.07 3 1 -0.01 0.02 0.01 -0.05 0.16 -0.28 -0.03 0.12 -0.12 4 1 0.07 0.01 0.01 0.03 0.05 -0.30 0.05 0.02 -0.15 5 6 0.06 -0.04 0.00 -0.06 -0.04 0.09 -0.01 -0.01 0.02 6 1 -0.51 0.23 0.31 0.45 0.24 -0.45 0.08 0.05 -0.07 7 6 0.02 -0.06 -0.04 0.03 -0.01 -0.01 0.04 -0.02 -0.02 8 1 -0.34 0.54 0.22 -0.21 0.22 0.09 -0.22 0.19 0.08 9 6 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 10 1 0.05 0.02 0.03 -0.04 -0.01 -0.01 0.00 0.01 0.02 11 1 0.11 0.15 0.02 0.05 0.05 0.01 0.06 0.06 0.01 12 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.03 0.01 13 1 0.01 0.02 -0.04 0.00 0.00 -0.01 0.09 0.09 -0.06 14 1 0.02 0.05 -0.04 0.01 0.02 -0.01 -0.01 0.12 -0.06 15 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.12 0.00 16 8 0.01 0.02 0.03 -0.01 -0.01 -0.03 0.00 0.00 -0.01 17 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.17 -0.13 -0.11 -0.29 -0.22 -0.19 0.62 0.46 0.40 19 8 0.01 0.01 -0.01 0.02 -0.01 0.00 -0.05 0.03 -0.03 20 8 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 37 38 39 A A A Frequencies -- 1408.9870 1421.3672 1426.6675 Red. masses -- 1.2499 1.5134 1.3544 Frc consts -- 1.4620 1.8014 1.6242 IR Inten -- 3.5801 7.3524 22.1675 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.01 0.01 0.01 -0.04 -0.08 0.10 2 1 -0.08 -0.05 0.06 0.08 -0.01 -0.04 0.23 0.27 -0.26 3 1 0.03 -0.05 0.12 -0.03 0.01 -0.09 -0.13 0.38 -0.36 4 1 -0.05 -0.03 0.10 0.04 0.02 -0.04 0.29 0.08 -0.36 5 6 -0.01 0.03 -0.02 0.02 -0.03 0.01 0.02 0.04 -0.08 6 1 0.08 -0.22 0.04 -0.08 0.21 -0.03 -0.22 -0.21 0.23 7 6 0.06 0.04 0.03 -0.10 -0.05 -0.02 -0.01 0.03 0.03 8 1 -0.30 -0.21 -0.04 0.44 0.21 0.06 0.06 -0.31 -0.11 9 6 -0.04 -0.05 0.00 0.08 0.11 0.00 0.00 -0.01 0.00 10 1 0.00 0.01 -0.02 0.01 0.01 0.07 0.01 -0.01 0.00 11 1 0.12 0.18 0.03 -0.31 -0.41 -0.08 0.00 0.00 0.00 12 6 -0.02 -0.08 0.05 -0.03 -0.12 0.00 0.00 0.00 0.00 13 1 0.31 0.30 -0.26 0.28 0.25 -0.01 0.01 0.02 -0.03 14 1 -0.03 0.37 -0.21 -0.13 0.29 -0.10 0.00 0.00 0.00 15 1 -0.04 0.46 -0.01 0.05 0.33 -0.01 -0.01 0.03 0.00 16 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.15 -0.11 -0.10 -0.04 -0.03 -0.02 -0.08 -0.06 -0.05 19 8 0.01 -0.01 -0.01 0.00 0.00 0.01 0.01 -0.01 0.00 20 8 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1488.5800 1492.7025 1494.7891 Red. masses -- 1.0441 1.0480 1.0551 Frc consts -- 1.3631 1.3758 1.3891 IR Inten -- 5.0202 3.6145 8.6641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 -0.03 -0.03 0.00 0.00 0.00 2 1 -0.07 0.02 0.03 -0.41 -0.08 0.30 -0.06 -0.01 0.04 3 1 0.02 0.05 0.06 0.12 0.55 0.41 0.02 0.06 0.06 4 1 0.02 0.01 -0.04 0.41 0.12 -0.19 0.05 0.01 -0.03 5 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 6 1 -0.01 -0.02 0.01 -0.02 0.08 -0.06 0.00 0.02 -0.01 7 6 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 8 1 -0.02 -0.02 0.00 0.03 0.00 0.00 0.01 0.00 -0.01 9 6 -0.02 -0.02 -0.02 0.01 0.01 0.00 0.01 -0.02 -0.01 10 1 -0.05 -0.02 -0.05 -0.01 0.00 -0.03 0.04 0.00 0.03 11 1 0.06 0.08 -0.01 -0.03 -0.02 0.00 0.02 0.05 0.00 12 6 -0.03 -0.01 -0.03 0.00 0.00 0.01 0.05 0.00 -0.03 13 1 0.14 0.14 0.63 -0.05 -0.04 -0.07 0.24 0.22 0.03 14 1 -0.12 0.43 -0.14 0.07 -0.07 -0.05 -0.42 0.16 0.52 15 1 0.39 -0.38 0.14 0.03 0.07 0.01 -0.54 -0.25 -0.19 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 -0.01 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 -- 1503.0894 1595.0723 3024.3740 Red. masses -- 1.0508 1.0647 1.0445 Frc consts -- 1.3987 1.5960 5.6290 IR Inten -- 5.6233 12.6363 13.5400 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.34 0.57 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 3 1 0.08 -0.18 0.27 0.00 0.01 0.01 0.00 0.00 0.00 4 1 -0.47 -0.09 -0.44 0.01 0.01 -0.01 0.00 0.00 0.00 5 6 0.03 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 -0.07 0.00 0.07 0.03 0.01 -0.03 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 8 1 0.02 -0.01 -0.01 0.03 -0.02 -0.01 0.00 0.02 -0.06 9 6 0.00 0.01 0.00 -0.05 0.00 -0.02 0.00 0.00 0.00 10 1 0.01 0.00 0.01 0.71 0.36 0.58 0.00 -0.01 0.00 11 1 -0.02 -0.04 0.00 0.11 -0.05 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 -0.01 13 1 -0.01 -0.01 -0.03 -0.03 -0.04 0.05 0.63 -0.57 -0.03 14 1 0.01 -0.02 0.00 0.02 0.03 -0.04 -0.26 -0.10 -0.19 15 1 -0.01 0.03 -0.01 0.04 -0.01 0.01 -0.13 0.04 0.37 16 8 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3042.4274 3072.9505 3097.5339 Red. masses -- 1.0850 1.0355 1.0904 Frc consts -- 5.9173 5.7611 6.1639 IR Inten -- 28.8097 10.7117 10.7343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 0.04 0.00 0.00 0.00 2 1 0.01 0.00 0.01 -0.29 -0.21 -0.40 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.53 -0.03 -0.12 0.00 0.00 0.00 4 1 0.00 -0.01 0.00 -0.17 0.61 0.09 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.05 -0.03 -0.06 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 7 6 -0.01 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.04 -0.37 0.92 0.00 -0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 -0.05 0.00 0.00 0.02 0.02 0.00 -0.11 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.02 -0.04 13 1 0.04 -0.04 0.00 0.00 0.00 0.00 -0.36 0.34 0.01 14 1 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.30 -0.15 -0.24 15 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.22 0.06 0.72 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 0.01 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 -- 3112.2406 3125.5171 3141.3362 Red. masses -- 1.0866 1.0886 1.0982 Frc consts -- 6.2013 6.2654 6.3847 IR Inten -- 6.9991 6.8856 17.4614 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.09 -0.06 -0.12 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 3 1 -0.04 0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 4 1 0.02 -0.06 -0.01 0.01 -0.03 0.00 0.01 -0.04 0.00 5 6 -0.05 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.56 0.36 0.71 -0.01 -0.01 -0.01 0.00 0.00 -0.01 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.03 0.08 0.00 -0.01 0.03 0.00 -0.01 0.04 9 6 0.00 0.00 0.00 0.01 0.00 -0.07 0.01 0.00 -0.04 10 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.13 -0.03 0.84 -0.08 -0.02 0.51 12 6 0.00 0.00 0.00 0.03 0.01 0.04 -0.03 -0.02 -0.07 13 1 0.00 0.00 0.00 -0.07 0.07 0.01 0.03 -0.04 -0.02 14 1 -0.01 0.00 -0.01 -0.36 -0.16 -0.26 0.53 0.24 0.38 15 1 0.00 0.00 0.00 0.07 -0.02 -0.18 -0.16 0.04 0.45 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 -- 3151.7814 3160.3529 3833.6501 Red. masses -- 1.1025 1.1022 1.0685 Frc consts -- 6.4524 6.4862 9.2523 IR Inten -- 10.6793 11.7495 47.2791 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 -0.04 -0.08 -0.02 -0.03 0.00 0.00 0.00 2 1 0.22 0.14 0.29 0.38 0.28 0.56 0.00 0.00 0.00 3 1 -0.50 0.01 0.11 0.64 -0.03 -0.16 0.00 0.00 0.00 4 1 -0.20 0.72 0.10 -0.03 0.04 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 6 1 0.05 0.03 0.07 0.09 0.05 0.11 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.05 -0.01 0.00 0.05 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 15 1 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.43 0.82 -0.37 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 0.03 -0.05 0.02 ------------------- - 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 -- 986.956201232.842081891.86805 X 0.98431 0.17600 0.01250 Y -0.17558 0.98404 -0.02885 Z -0.01738 0.02620 0.99951 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08776 0.07026 0.04578 Rotational constants (GHZ): 1.82859 1.46389 0.95395 1 imaginary frequencies ignored. Zero-point vibrational energy 418975.3 (Joules/Mol) 100.13750 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 86.46 168.80 187.53 260.08 272.87 (Kelvin) 305.17 332.17 378.91 406.80 461.53 599.46 645.85 718.07 803.28 844.87 1009.01 1181.78 1200.11 1310.51 1365.11 1403.62 1484.63 1493.57 1533.88 1575.35 1626.02 1631.37 1645.22 1688.71 1704.40 1867.57 1924.21 1933.60 1994.36 2016.21 2027.22 2045.03 2052.65 2141.73 2147.66 2150.67 2162.61 2294.95 4351.39 4377.37 4421.28 4456.65 4477.81 4496.92 4519.68 4534.70 4547.04 5515.76 Zero-point correction= 0.159579 (Hartree/Particle) Thermal correction to Energy= 0.169970 Thermal correction to Enthalpy= 0.170914 Thermal correction to Gibbs Free Energy= 0.123486 Sum of electronic and zero-point Energies= -497.657089 Sum of electronic and thermal Energies= -497.646698 Sum of electronic and thermal Enthalpies= -497.645754 Sum of electronic and thermal Free Energies= -497.693182 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.658 37.552 99.821 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.222 Vibrational 104.880 31.590 28.608 Vibration 1 0.597 1.973 4.454 Vibration 2 0.608 1.935 3.144 Vibration 3 0.612 1.923 2.941 Vibration 4 0.630 1.866 2.321 Vibration 5 0.633 1.854 2.231 Vibration 6 0.643 1.822 2.025 Vibration 7 0.653 1.794 1.872 Vibration 8 0.670 1.740 1.639 Vibration 9 0.682 1.706 1.517 Vibration 10 0.706 1.634 1.306 Vibration 11 0.780 1.434 0.903 Vibration 12 0.808 1.363 0.799 Vibration 13 0.855 1.252 0.660 Vibration 14 0.914 1.122 0.527 Vibration 15 0.944 1.059 0.472 Q Log10(Q) Ln(Q) Total Bot 0.158662D-56 -56.799527 -130.785745 Total V=0 0.399655D+17 16.601685 38.226794 Vib (Bot) 0.236742D-70 -70.625725 -162.621741 Vib (Bot) 1 0.343642D+01 0.536106 1.234430 Vib (Bot) 2 0.174294D+01 0.241283 0.555575 Vib (Bot) 3 0.156393D+01 0.194217 0.447201 Vib (Bot) 4 0.111082D+01 0.045645 0.105102 Vib (Bot) 5 0.105542D+01 0.023425 0.053938 Vib (Bot) 6 0.935619D+00 -0.028901 -0.066547 Vib (Bot) 7 0.852803D+00 -0.069151 -0.159227 Vib (Bot) 8 0.736300D+00 -0.132945 -0.306118 Vib (Bot) 9 0.679010D+00 -0.168124 -0.387119 Vib (Bot) 10 0.585738D+00 -0.232296 -0.534882 Vib (Bot) 11 0.422515D+00 -0.374158 -0.861531 Vib (Bot) 12 0.382374D+00 -0.417511 -0.961355 Vib (Bot) 13 0.329578D+00 -0.482042 -1.109942 Vib (Bot) 14 0.278839D+00 -0.554647 -1.277122 Vib (Bot) 15 0.257623D+00 -0.589015 -1.356257 Vib (V=0) 0.596332D+03 2.775488 6.390797 Vib (V=0) 1 0.397260D+01 0.599075 1.379422 Vib (V=0) 2 0.231324D+01 0.364221 0.838650 Vib (V=0) 3 0.214191D+01 0.330802 0.761699 Vib (V=0) 4 0.171817D+01 0.235065 0.541258 Vib (V=0) 5 0.166787D+01 0.222161 0.511544 Vib (V=0) 6 0.156084D+01 0.193359 0.445225 Vib (V=0) 7 0.148857D+01 0.172770 0.397817 Vib (V=0) 8 0.139002D+01 0.143021 0.329319 Vib (V=0) 9 0.134324D+01 0.128154 0.295085 Vib (V=0) 10 0.127012D+01 0.103846 0.239114 Vib (V=0) 11 0.115461D+01 0.062437 0.143766 Vib (V=0) 12 0.112945D+01 0.052868 0.121733 Vib (V=0) 13 0.109885D+01 0.040939 0.094264 Vib (V=0) 14 0.107250D+01 0.030395 0.069988 Vib (V=0) 15 0.106247D+01 0.026316 0.060594 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.543118D+06 5.734894 13.205083 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000208 0.000000102 0.000000809 2 1 0.000000268 0.000000345 0.000000565 3 1 0.000000344 0.000000178 0.000000725 4 1 0.000000302 0.000000157 0.000000927 5 6 -0.000000079 -0.000000219 0.000000186 6 1 0.000000631 -0.000000756 0.000000577 7 6 0.000002524 -0.000000495 -0.000000936 8 1 0.000000038 -0.000000481 -0.000000470 9 6 0.000003186 -0.000002362 -0.000002055 10 1 -0.000003581 0.000001860 0.000001735 11 1 0.000000731 -0.000000099 -0.000000331 12 6 0.000000015 0.000000392 0.000000071 13 1 -0.000000822 -0.000000161 -0.000001510 14 1 -0.000000797 0.000000293 -0.000000792 15 1 -0.000000199 -0.000000077 -0.000000743 16 8 -0.000003656 -0.000002113 -0.000003464 17 8 0.000003274 0.000004514 0.000004563 18 1 -0.000000387 0.000000340 -0.000000794 19 8 -0.000002694 0.000000407 0.000000389 20 8 0.000000694 -0.000001822 0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004563 RMS 0.000001589 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016079 RMS 0.000002912 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 --- -0.20060 0.00139 0.00262 0.00295 0.00558 Eigenvalues --- 0.01121 0.01292 0.02514 0.03143 0.04088 Eigenvalues --- 0.04323 0.04517 0.04926 0.05567 0.05657 Eigenvalues --- 0.05741 0.06610 0.06992 0.08003 0.09996 Eigenvalues --- 0.11673 0.12141 0.12535 0.13557 0.14470 Eigenvalues --- 0.14887 0.15370 0.15868 0.18602 0.18947 Eigenvalues --- 0.20392 0.23076 0.24565 0.25304 0.27936 Eigenvalues --- 0.29198 0.30115 0.31716 0.32208 0.32742 Eigenvalues --- 0.33131 0.34006 0.34150 0.34447 0.34633 Eigenvalues --- 0.34730 0.34931 0.34981 0.35222 0.42372 Eigenvalues --- 0.52692 0.54093 0.71800 1.45885 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.94075 -0.17974 -0.08596 -0.07879 -0.06645 A18 D25 D33 D35 D26 1 0.06591 0.06459 -0.05716 0.05680 -0.05271 Angle between quadratic step and forces= 85.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R2 2.05595 0.00000 0.00000 0.00000 0.00000 2.05595 R3 2.05750 0.00000 0.00000 0.00000 0.00000 2.05750 R4 2.86274 0.00000 0.00000 0.00000 0.00000 2.86274 R5 2.05800 0.00000 0.00000 0.00000 0.00000 2.05800 R6 2.93832 0.00000 0.00000 0.00000 0.00000 2.93831 R7 2.68393 -0.00001 0.00000 0.00000 0.00000 2.68393 R8 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R9 2.84339 0.00000 0.00000 0.00000 0.00000 2.84339 R10 2.68727 0.00000 0.00000 0.00001 0.00001 2.68728 R11 2.05602 0.00000 0.00000 0.00000 0.00000 2.05602 R12 2.83555 0.00000 0.00000 0.00000 0.00000 2.83555 R13 2.21630 0.00000 0.00000 -0.00003 -0.00003 2.21627 R14 2.06927 0.00000 0.00000 0.00000 0.00000 2.06927 R15 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R16 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R17 2.62621 0.00001 0.00000 0.00003 0.00003 2.62624 R18 1.81859 0.00000 0.00000 0.00000 0.00000 1.81860 R19 2.69911 0.00000 0.00000 0.00000 0.00000 2.69911 A1 1.89665 0.00000 0.00000 0.00000 0.00000 1.89665 A2 1.89229 0.00000 0.00000 0.00000 0.00000 1.89229 A3 1.95447 0.00000 0.00000 0.00000 0.00000 1.95447 A4 1.90116 0.00000 0.00000 0.00000 0.00000 1.90115 A5 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A6 1.90780 0.00000 0.00000 0.00000 0.00000 1.90780 A7 1.92234 0.00000 0.00000 0.00000 0.00000 1.92233 A8 1.99236 0.00000 0.00000 0.00001 0.00001 1.99236 A9 1.99246 0.00000 0.00000 0.00000 0.00000 1.99246 A10 1.89594 0.00000 0.00000 0.00000 0.00000 1.89594 A11 1.79987 0.00000 0.00000 0.00000 0.00000 1.79987 A12 1.84870 -0.00001 0.00000 0.00000 0.00000 1.84870 A13 1.87817 0.00000 0.00000 0.00000 0.00000 1.87817 A14 1.95469 -0.00001 0.00000 0.00000 0.00000 1.95469 A15 1.95419 0.00000 0.00000 0.00000 0.00000 1.95419 A16 1.91837 0.00000 0.00000 0.00000 0.00000 1.91836 A17 1.90712 0.00000 0.00000 0.00000 0.00000 1.90712 A18 1.85127 0.00000 0.00000 0.00000 0.00000 1.85127 A19 1.96738 0.00000 0.00000 0.00001 0.00001 1.96739 A20 2.05653 0.00000 0.00000 0.00000 0.00000 2.05653 A21 2.01312 0.00000 0.00000 0.00001 0.00001 2.01313 A22 1.92193 0.00000 0.00000 0.00000 0.00000 1.92193 A23 1.94612 0.00000 0.00000 0.00000 0.00000 1.94612 A24 1.94060 0.00000 0.00000 0.00000 0.00000 1.94060 A25 1.88037 0.00000 0.00000 0.00001 0.00001 1.88038 A26 1.87914 0.00000 0.00000 -0.00001 -0.00001 1.87913 A27 1.89336 0.00000 0.00000 0.00000 0.00000 1.89336 A28 1.90370 -0.00002 0.00000 0.00000 0.00000 1.90370 A29 1.76046 0.00000 0.00000 0.00000 0.00000 1.76046 A30 1.88388 0.00000 0.00000 0.00000 0.00000 1.88388 A31 1.76780 0.00000 0.00000 0.00000 0.00000 1.76780 D1 -3.09679 0.00000 0.00000 -0.00009 -0.00009 -3.09688 D2 -0.95867 0.00000 0.00000 -0.00009 -0.00009 -0.95876 D3 1.17154 0.00000 0.00000 -0.00009 -0.00009 1.17145 D4 -0.99205 0.00000 0.00000 -0.00009 -0.00009 -0.99214 D5 1.14607 0.00000 0.00000 -0.00009 -0.00009 1.14599 D6 -3.00690 0.00000 0.00000 -0.00008 -0.00008 -3.00699 D7 1.08911 0.00000 0.00000 -0.00009 -0.00009 1.08902 D8 -3.05596 0.00000 0.00000 -0.00009 -0.00009 -3.05605 D9 -0.92575 0.00000 0.00000 -0.00009 -0.00009 -0.92584 D10 -2.90526 0.00000 0.00000 -0.00001 -0.00001 -2.90526 D11 1.26771 0.00000 0.00000 -0.00001 -0.00001 1.26771 D12 -0.80926 0.00000 0.00000 -0.00001 -0.00001 -0.80927 D13 -0.75279 0.00000 0.00000 -0.00001 -0.00001 -0.75279 D14 -2.86300 0.00000 0.00000 0.00000 0.00000 -2.86301 D15 1.34321 0.00000 0.00000 -0.00001 -0.00001 1.34320 D16 1.17063 0.00000 0.00000 -0.00001 -0.00001 1.17062 D17 -0.93958 0.00000 0.00000 -0.00001 -0.00001 -0.93959 D18 -3.01656 0.00000 0.00000 -0.00001 -0.00001 -3.01657 D19 -0.98288 0.00000 0.00000 -0.00002 -0.00002 -0.98290 D20 -3.06819 0.00000 0.00000 -0.00002 -0.00002 -3.06821 D21 1.22436 0.00000 0.00000 -0.00002 -0.00002 1.22434 D22 -1.46227 0.00000 0.00000 0.00003 0.00003 -1.46224 D23 2.40832 0.00000 0.00000 0.00001 0.00001 2.40833 D24 2.73413 0.00000 0.00000 0.00003 0.00003 2.73416 D25 0.32154 0.00000 0.00000 0.00001 0.00001 0.32155 D26 0.67445 0.00000 0.00000 0.00003 0.00003 0.67449 D27 -1.73814 0.00000 0.00000 0.00001 0.00001 -1.73813 D28 -1.06183 0.00000 0.00000 0.00000 0.00000 -1.06183 D29 1.01717 0.00000 0.00000 0.00001 0.00001 1.01718 D30 3.08431 0.00000 0.00000 0.00000 0.00000 3.08431 D31 1.13453 0.00000 0.00000 -0.00009 -0.00009 1.13444 D32 -3.06226 0.00000 0.00000 -0.00008 -0.00008 -3.06234 D33 -0.94679 0.00000 0.00000 -0.00008 -0.00008 -0.94687 D34 -1.25951 0.00000 0.00000 -0.00011 -0.00011 -1.25962 D35 0.82689 0.00000 0.00000 -0.00010 -0.00010 0.82679 D36 2.94236 0.00000 0.00000 -0.00010 -0.00010 2.94226 D37 -0.89394 0.00001 0.00000 0.00003 0.00003 -0.89391 D38 -1.90551 0.00000 0.00000 0.00001 0.00001 -1.90550 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000149 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-3.527407D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0875 -DE/DX = 0.0 ! ! R2 R(1,3) 1.088 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0888 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5149 -DE/DX = 0.0 ! ! R5 R(5,6) 1.089 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5549 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4203 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0941 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5047 -DE/DX = 0.0 ! ! R10 R(7,19) 1.422 -DE/DX = 0.0 ! ! R11 R(9,11) 1.088 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5005 -DE/DX = 0.0 ! ! R13 R(10,17) 1.1728 -DE/DX = 0.0 ! ! R14 R(12,13) 1.095 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0885 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0904 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3897 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9624 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4283 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6702 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4202 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.9829 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9282 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4765 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.3087 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.1418 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.1537 -DE/DX = 0.0 ! ! A9 A(1,5,16) 114.1597 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.6292 -DE/DX = 0.0 ! ! A11 A(6,5,16) 103.1248 -DE/DX = 0.0 ! ! A12 A(7,5,16) 105.9228 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.611 -DE/DX = 0.0 ! ! A14 A(5,7,9) 111.9957 -DE/DX = 0.0 ! ! A15 A(5,7,19) 111.9667 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.9142 -DE/DX = 0.0 ! ! A17 A(8,7,19) 109.2698 -DE/DX = 0.0 ! ! A18 A(9,7,19) 106.0698 -DE/DX = 0.0 ! ! A19 A(7,9,11) 112.7228 -DE/DX = 0.0 ! ! A20 A(7,9,12) 117.8306 -DE/DX = 0.0 ! ! A21 A(11,9,12) 115.3434 -DE/DX = 0.0 ! ! A22 A(9,12,13) 110.1187 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.5043 -DE/DX = 0.0 ! ! A24 A(9,12,15) 111.1883 -DE/DX = 0.0 ! ! A25 A(13,12,14) 107.7375 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.6666 -DE/DX = 0.0 ! ! A27 A(14,12,15) 108.4813 -DE/DX = 0.0 ! ! A28 A(5,16,17) 109.0738 -DE/DX = 0.0 ! ! A29 A(10,17,16) 100.8668 -DE/DX = 0.0 ! ! A30 A(7,19,20) 107.9384 -DE/DX = 0.0 ! ! A31 A(18,20,19) 101.2877 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -177.4331 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -54.9278 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 67.1242 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -56.8401 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 65.6652 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -172.2828 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 62.4012 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -175.0936 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -53.0416 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -166.4589 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 72.6346 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -46.3673 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -43.1314 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -164.0379 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 76.9602 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 67.0724 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -53.8341 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -172.8359 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -56.3147 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -175.7944 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 70.1504 -DE/DX = 0.0 ! ! D22 D(5,7,9,11) -83.7819 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) 137.9867 -DE/DX = 0.0 ! ! D24 D(8,7,9,11) 156.6542 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) 18.4227 -DE/DX = 0.0 ! ! D26 D(19,7,9,11) 38.6434 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) -99.5881 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) -60.8385 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) 58.2797 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) 176.7178 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 65.0036 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) -175.4547 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -54.247 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) -72.1644 -DE/DX = 0.0 ! ! D35 D(11,9,12,14) 47.3773 -DE/DX = 0.0 ! ! D36 D(11,9,12,15) 168.5851 -DE/DX = 0.0 ! ! D37 D(5,16,17,10) -51.2191 -DE/DX = 0.0 ! ! 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WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 3 days 6 hours 18 minutes 32.9 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 15:25:06 2017.