Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224573/Gau-127366.inp" -scrdir="/scratch/7224573/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 127386. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-rs-r018.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 1 -0.32006 2.32995 0.69304 6 -1.26585 1.78208 0.75792 1 -1.49103 1.60116 1.81567 1 -2.05341 2.41515 0.33814 6 -1.17408 0.46911 -0.01681 1 -0.96048 0.67196 -1.0733 6 -0.15301 -0.53094 0.54756 1 -0.27043 -1.48333 0.01817 1 -0.38639 -0.71481 1.60508 6 1.30861 -0.098 0.46113 1 1.47306 0.89249 0.89581 6 2.28407 -1.10711 1.05362 1 2.15316 -2.09319 0.59391 1 2.11296 -1.20132 2.13215 1 3.31479 -0.77603 0.89486 8 -2.50282 -0.07416 0.06225 8 -2.5846 -1.14887 -0.92996 1 -3.10327 -1.79803 -0.42256 8 1.60163 0.05815 -0.98079 8 2.67738 0.79802 -1.19044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0949 estimate D2E/DX2 ! ! R2 R(2,3) 1.0965 estimate D2E/DX2 ! ! R3 R(2,4) 1.0942 estimate D2E/DX2 ! ! R4 R(2,5) 1.5273 estimate D2E/DX2 ! ! R5 R(5,6) 1.0968 estimate D2E/DX2 ! ! R6 R(5,7) 1.5366 estimate D2E/DX2 ! ! R7 R(5,16) 1.4377 estimate D2E/DX2 ! ! R8 R(7,8) 1.0959 estimate D2E/DX2 ! ! R9 R(7,9) 1.0985 estimate D2E/DX2 ! ! R10 R(7,10) 1.5268 estimate D2E/DX2 ! ! R11 R(10,11) 1.0941 estimate D2E/DX2 ! ! R12 R(10,12) 1.5234 estimate D2E/DX2 ! ! R13 R(10,19) 1.4797 estimate D2E/DX2 ! ! R14 R(12,13) 1.0958 estimate D2E/DX2 ! ! R15 R(12,14) 1.0961 estimate D2E/DX2 ! ! R16 R(12,15) 1.0942 estimate D2E/DX2 ! ! R17 R(16,17) 1.465 estimate D2E/DX2 ! ! R18 R(17,18) 0.9736 estimate D2E/DX2 ! ! R19 R(19,20) 1.3223 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.4886 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.0285 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.3771 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5271 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.0901 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.2447 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.9579 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.4008 estimate D2E/DX2 ! ! A9 A(2,5,16) 103.9712 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.1658 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.6291 estimate D2E/DX2 ! ! A12 A(7,5,16) 110.3658 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.4795 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.7446 estimate D2E/DX2 ! ! A15 A(5,7,10) 115.517 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.2663 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.7613 estimate D2E/DX2 ! ! A18 A(9,7,10) 107.7788 estimate D2E/DX2 ! ! A19 A(7,10,11) 112.2158 estimate D2E/DX2 ! ! A20 A(7,10,12) 113.7729 estimate D2E/DX2 ! ! A21 A(7,10,19) 105.9417 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.4204 estimate D2E/DX2 ! ! A23 A(11,10,19) 105.1807 estimate D2E/DX2 ! ! A24 A(12,10,19) 108.7898 estimate D2E/DX2 ! ! A25 A(10,12,13) 110.8799 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.8564 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.262 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.4696 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.9018 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.4115 estimate D2E/DX2 ! ! A31 A(5,16,17) 106.9514 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.5497 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.0026 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -60.2894 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 64.2846 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -175.2739 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 179.3243 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -56.1017 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 64.3399 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 58.9776 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -176.4484 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -56.0068 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 171.7296 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 55.3774 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -65.9067 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -63.8068 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 179.841 estimate D2E/DX2 ! ! D15 D(6,5,7,10) 58.5569 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 54.9096 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -61.4427 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 177.2733 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 165.9505 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 49.3268 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -70.9255 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 52.7019 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 178.9815 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -61.5555 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 174.9153 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -58.805 estimate D2E/DX2 ! ! D27 D(8,7,10,19) 60.6579 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -69.1014 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 57.1783 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 176.6412 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 55.0814 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -64.8037 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 175.7722 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -177.7006 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 62.4144 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -57.0097 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -62.751 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 177.364 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 57.9399 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 161.1094 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 42.1009 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -76.2056 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 140.1896 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.320056 2.329951 0.693035 2 6 0 -1.265850 1.782082 0.757921 3 1 0 -1.491025 1.601159 1.815670 4 1 0 -2.053406 2.415150 0.338136 5 6 0 -1.174084 0.469111 -0.016807 6 1 0 -0.960479 0.671964 -1.073298 7 6 0 -0.153013 -0.530939 0.547557 8 1 0 -0.270425 -1.483330 0.018167 9 1 0 -0.386392 -0.714813 1.605078 10 6 0 1.308609 -0.097998 0.461131 11 1 0 1.473057 0.892487 0.895813 12 6 0 2.284067 -1.107107 1.053618 13 1 0 2.153160 -2.093186 0.593911 14 1 0 2.112958 -1.201316 2.132146 15 1 0 3.314789 -0.776028 0.894859 16 8 0 -2.502821 -0.074160 0.062249 17 8 0 -2.584598 -1.148869 -0.929962 18 1 0 -3.103266 -1.798034 -0.422558 19 8 0 1.601630 0.058148 -0.980786 20 8 0 2.677378 0.798019 -1.190435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094942 0.000000 3 H 1.778374 1.096481 0.000000 4 H 1.771359 1.094184 1.778190 0.000000 5 C 2.167018 1.527258 2.177144 2.164777 0.000000 6 H 2.505792 2.163094 3.080750 2.495062 1.096791 7 C 2.869453 2.575408 2.818551 3.512092 1.536617 8 H 3.872857 3.492996 3.772924 4.298784 2.151708 9 H 3.179121 2.779497 2.574546 3.765733 2.156999 10 C 2.932791 3.201660 3.543989 4.199308 2.591101 11 H 2.307093 2.883055 3.183416 3.881423 2.831868 12 C 4.327221 4.586585 4.708158 5.633106 3.948301 13 H 5.068606 5.170516 5.331132 6.171362 4.243689 14 H 4.523322 4.712271 4.576321 5.801369 4.267666 15 H 4.785388 5.248327 5.440107 6.269854 4.746734 16 O 3.307885 2.336598 2.627720 2.544553 1.437684 17 O 4.456956 3.630223 4.036961 3.820009 2.332651 18 H 5.102065 4.193669 4.377613 4.408149 3.004384 19 O 3.414036 3.770609 4.445848 4.544700 2.966940 20 O 3.857316 4.507052 5.201662 5.227998 4.039721 6 7 8 9 10 6 H 0.000000 7 C 2.173971 0.000000 8 H 2.512521 1.095942 0.000000 9 H 3.070248 1.098465 1.767018 0.000000 10 C 2.845360 1.526842 2.146791 2.135908 0.000000 11 H 3.138172 2.188956 3.074817 2.558128 1.094099 12 C 4.268014 2.554883 2.781930 2.754878 1.523437 13 H 4.485576 2.785893 2.564599 3.061322 2.170639 14 H 4.819758 2.845163 3.198274 2.600238 2.157911 15 H 4.924250 3.493757 3.758008 3.769204 2.161620 16 O 2.055477 2.442492 2.640321 2.696299 3.832320 17 O 2.444124 2.911616 2.523135 3.383333 4.265739 18 H 3.334050 3.354198 2.884140 3.558944 4.809955 19 O 2.636234 2.400339 2.622718 3.352073 1.479651 20 O 3.641925 3.577410 3.918522 4.414775 2.324660 11 12 13 14 15 11 H 0.000000 12 C 2.163566 0.000000 13 H 3.077000 1.095819 0.000000 14 H 2.514359 1.096073 1.778543 0.000000 15 H 2.485140 1.094169 1.781813 1.776555 0.000000 16 O 4.175744 4.996408 5.102675 5.182699 5.918652 17 O 4.895422 5.257398 5.065597 5.607699 6.186416 18 H 5.469894 5.628484 5.361934 5.838799 6.631102 19 O 2.057736 2.441790 2.722516 3.396771 2.673725 20 O 2.410756 2.969844 3.437697 3.918604 2.689306 16 17 18 19 20 16 O 0.000000 17 O 1.464981 0.000000 18 H 1.888733 0.973597 0.000000 19 O 4.236974 4.357061 5.088524 0.000000 20 O 5.400405 5.616637 6.383179 1.322345 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 1 0 -0.320056 2.329951 0.693035 2 6 0 -1.265850 1.782082 0.757921 3 1 0 -1.491025 1.601159 1.815670 4 1 0 -2.053406 2.415150 0.338136 5 6 0 -1.174084 0.469111 -0.016807 6 1 0 -0.960479 0.671964 -1.073298 7 6 0 -0.153013 -0.530939 0.547557 8 1 0 -0.270425 -1.483330 0.018167 9 1 0 -0.386392 -0.714813 1.605078 10 6 0 1.308609 -0.097998 0.461131 11 1 0 1.473057 0.892487 0.895813 12 6 0 2.284067 -1.107107 1.053618 13 1 0 2.153160 -2.093186 0.593911 14 1 0 2.112958 -1.201316 2.132146 15 1 0 3.314789 -0.776028 0.894859 16 8 0 -2.502821 -0.074160 0.062249 17 8 0 -2.584598 -1.148869 -0.929962 18 1 0 -3.103266 -1.798034 -0.422558 19 8 0 1.601630 0.058148 -0.980786 20 8 0 2.677378 0.798019 -1.190435 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4072446 0.8225336 0.7896177 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 487.6770261228 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 = 487.6653949097 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.50D-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) = -497.862716133 A.U. after 19 cycles NFock= 19 Conv=0.71D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** 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 -- -19.37143 -19.32499 -19.31785 -19.31498 -10.36584 Alpha occ. eigenvalues -- -10.35374 -10.30290 -10.29617 -10.29140 -1.29200 Alpha occ. eigenvalues -- -1.22192 -1.02751 -0.99203 -0.88631 -0.85271 Alpha occ. eigenvalues -- -0.80395 -0.71966 -0.68404 -0.63099 -0.62239 Alpha occ. eigenvalues -- -0.59496 -0.58449 -0.57023 -0.54805 -0.52874 Alpha occ. eigenvalues -- -0.51152 -0.49324 -0.48781 -0.48495 -0.47536 Alpha occ. eigenvalues -- -0.45459 -0.44146 -0.43341 -0.41683 -0.37075 Alpha occ. eigenvalues -- -0.36956 -0.34616 Alpha virt. eigenvalues -- 0.02711 0.03268 0.03663 0.04372 0.05133 Alpha virt. eigenvalues -- 0.05669 0.05776 0.06556 0.06601 0.07688 Alpha virt. eigenvalues -- 0.08118 0.08795 0.10641 0.10767 0.11234 Alpha virt. eigenvalues -- 0.11534 0.12147 0.12278 0.12877 0.13273 Alpha virt. eigenvalues -- 0.13332 0.13511 0.13671 0.14235 0.14964 Alpha virt. eigenvalues -- 0.15553 0.15835 0.16165 0.16589 0.17065 Alpha virt. eigenvalues -- 0.17985 0.18762 0.19406 0.19769 0.20088 Alpha virt. eigenvalues -- 0.20906 0.21050 0.22162 0.22416 0.22749 Alpha virt. eigenvalues -- 0.23503 0.23794 0.24365 0.25297 0.25722 Alpha virt. eigenvalues -- 0.26091 0.26342 0.26797 0.27018 0.27847 Alpha virt. eigenvalues -- 0.27963 0.28565 0.29005 0.29486 0.30151 Alpha virt. eigenvalues -- 0.30592 0.31353 0.31958 0.32132 0.32918 Alpha virt. eigenvalues -- 0.33580 0.33759 0.34560 0.34972 0.35054 Alpha virt. eigenvalues -- 0.36149 0.36303 0.36725 0.37254 0.37866 Alpha virt. eigenvalues -- 0.38243 0.38543 0.39202 0.39248 0.39526 Alpha virt. eigenvalues -- 0.40607 0.40854 0.41294 0.41718 0.42176 Alpha virt. eigenvalues -- 0.42316 0.42616 0.43558 0.43771 0.44372 Alpha virt. eigenvalues -- 0.44534 0.44882 0.45496 0.45864 0.46200 Alpha virt. eigenvalues -- 0.46477 0.46820 0.48232 0.48944 0.49320 Alpha virt. eigenvalues -- 0.50084 0.51065 0.51469 0.51948 0.52713 Alpha virt. eigenvalues -- 0.53354 0.53757 0.54291 0.54737 0.55661 Alpha virt. eigenvalues -- 0.55907 0.56594 0.57361 0.57811 0.58506 Alpha virt. eigenvalues -- 0.58871 0.60256 0.60627 0.61152 0.61586 Alpha virt. eigenvalues -- 0.62448 0.62560 0.63583 0.63881 0.65099 Alpha virt. eigenvalues -- 0.65750 0.66998 0.67469 0.67723 0.69011 Alpha virt. eigenvalues -- 0.70271 0.70387 0.71040 0.72556 0.72867 Alpha virt. eigenvalues -- 0.73728 0.74031 0.75020 0.75311 0.75818 Alpha virt. eigenvalues -- 0.76458 0.77897 0.78166 0.78977 0.79037 Alpha virt. eigenvalues -- 0.80153 0.81141 0.81352 0.82064 0.82549 Alpha virt. eigenvalues -- 0.83129 0.83247 0.84378 0.84738 0.85059 Alpha virt. eigenvalues -- 0.85339 0.86557 0.87506 0.87779 0.88089 Alpha virt. eigenvalues -- 0.88807 0.89780 0.89900 0.90697 0.91207 Alpha virt. eigenvalues -- 0.91576 0.92323 0.92712 0.93085 0.94423 Alpha virt. eigenvalues -- 0.95215 0.95534 0.96227 0.97181 0.97691 Alpha virt. eigenvalues -- 0.98521 0.98638 0.99203 1.00070 1.00955 Alpha virt. eigenvalues -- 1.01121 1.02263 1.02581 1.02774 1.03457 Alpha virt. eigenvalues -- 1.03935 1.05192 1.05201 1.06204 1.06958 Alpha virt. eigenvalues -- 1.08041 1.08667 1.08905 1.09240 1.09582 Alpha virt. eigenvalues -- 1.10332 1.11287 1.12230 1.12805 1.13049 Alpha virt. eigenvalues -- 1.13269 1.14447 1.15331 1.15657 1.16984 Alpha virt. eigenvalues -- 1.17352 1.18238 1.19118 1.19872 1.21048 Alpha virt. eigenvalues -- 1.21787 1.23208 1.23441 1.24388 1.24980 Alpha virt. eigenvalues -- 1.26036 1.26962 1.27340 1.28341 1.29225 Alpha virt. eigenvalues -- 1.29862 1.30403 1.31121 1.32262 1.33153 Alpha virt. eigenvalues -- 1.33920 1.34308 1.35265 1.36460 1.37817 Alpha virt. eigenvalues -- 1.38693 1.38904 1.39446 1.39986 1.40876 Alpha virt. eigenvalues -- 1.42594 1.44178 1.44426 1.45016 1.45517 Alpha virt. eigenvalues -- 1.46258 1.46746 1.47763 1.49357 1.49999 Alpha virt. eigenvalues -- 1.50601 1.51252 1.51608 1.52481 1.53069 Alpha virt. eigenvalues -- 1.53766 1.54572 1.54983 1.56508 1.57372 Alpha virt. eigenvalues -- 1.57828 1.58145 1.58373 1.59379 1.59890 Alpha virt. eigenvalues -- 1.60296 1.61406 1.61843 1.63256 1.64287 Alpha virt. eigenvalues -- 1.64975 1.65448 1.66039 1.66881 1.67598 Alpha virt. eigenvalues -- 1.68052 1.68175 1.69170 1.70285 1.71805 Alpha virt. eigenvalues -- 1.72433 1.73205 1.74005 1.74158 1.75692 Alpha virt. eigenvalues -- 1.75836 1.76795 1.77669 1.79291 1.79864 Alpha virt. eigenvalues -- 1.80468 1.80909 1.81933 1.83323 1.83581 Alpha virt. eigenvalues -- 1.85153 1.86491 1.87065 1.88249 1.88832 Alpha virt. eigenvalues -- 1.89349 1.91599 1.92101 1.93177 1.93525 Alpha virt. eigenvalues -- 1.94408 1.96145 1.96442 1.98014 1.99579 Alpha virt. eigenvalues -- 2.00078 2.00890 2.02789 2.02882 2.04245 Alpha virt. eigenvalues -- 2.05656 2.06734 2.07031 2.08256 2.08921 Alpha virt. eigenvalues -- 2.09643 2.11095 2.11410 2.12719 2.13665 Alpha virt. eigenvalues -- 2.14086 2.15306 2.15988 2.16473 2.17979 Alpha virt. eigenvalues -- 2.19433 2.20416 2.21024 2.21337 2.22068 Alpha virt. eigenvalues -- 2.24488 2.25486 2.26523 2.27268 2.28473 Alpha virt. eigenvalues -- 2.29339 2.32179 2.33323 2.34085 2.34249 Alpha virt. eigenvalues -- 2.35460 2.36872 2.38170 2.38966 2.39931 Alpha virt. eigenvalues -- 2.40542 2.41834 2.44059 2.44351 2.44721 Alpha virt. eigenvalues -- 2.46978 2.50267 2.50480 2.51896 2.53303 Alpha virt. eigenvalues -- 2.54995 2.55955 2.59660 2.60661 2.61979 Alpha virt. eigenvalues -- 2.64001 2.65463 2.66738 2.68998 2.69203 Alpha virt. eigenvalues -- 2.71416 2.72840 2.75077 2.75697 2.77099 Alpha virt. eigenvalues -- 2.78929 2.82207 2.83425 2.85241 2.88155 Alpha virt. eigenvalues -- 2.88830 2.90910 2.93108 2.95039 2.96453 Alpha virt. eigenvalues -- 2.96883 3.00535 3.01801 3.03966 3.05819 Alpha virt. eigenvalues -- 3.07518 3.11220 3.15425 3.16719 3.18583 Alpha virt. eigenvalues -- 3.19976 3.22094 3.23117 3.25358 3.27613 Alpha virt. eigenvalues -- 3.28559 3.28930 3.30173 3.31341 3.32979 Alpha virt. eigenvalues -- 3.34042 3.36840 3.37986 3.39319 3.41292 Alpha virt. eigenvalues -- 3.42469 3.44171 3.45035 3.46152 3.47708 Alpha virt. eigenvalues -- 3.48108 3.48835 3.49836 3.52100 3.53901 Alpha virt. eigenvalues -- 3.54402 3.56195 3.57818 3.58153 3.60022 Alpha virt. eigenvalues -- 3.61357 3.61980 3.63423 3.65165 3.65461 Alpha virt. eigenvalues -- 3.67071 3.68031 3.68430 3.70180 3.72762 Alpha virt. eigenvalues -- 3.73104 3.74177 3.74687 3.76659 3.77897 Alpha virt. eigenvalues -- 3.79946 3.81312 3.82165 3.84420 3.85368 Alpha virt. eigenvalues -- 3.87620 3.89012 3.89467 3.91147 3.92804 Alpha virt. eigenvalues -- 3.93750 3.95567 3.96263 3.98116 3.98459 Alpha virt. eigenvalues -- 3.99620 4.01303 4.02996 4.03915 4.04394 Alpha virt. eigenvalues -- 4.06246 4.07162 4.07638 4.09370 4.10327 Alpha virt. eigenvalues -- 4.10659 4.11199 4.14257 4.14627 4.17029 Alpha virt. eigenvalues -- 4.17731 4.18832 4.23556 4.24637 4.26311 Alpha virt. eigenvalues -- 4.26955 4.27744 4.29616 4.31420 4.32347 Alpha virt. eigenvalues -- 4.34197 4.36180 4.37751 4.39522 4.40969 Alpha virt. eigenvalues -- 4.42213 4.43641 4.45697 4.46685 4.47455 Alpha virt. eigenvalues -- 4.47905 4.50326 4.52025 4.53245 4.53846 Alpha virt. eigenvalues -- 4.55896 4.56400 4.58543 4.59825 4.60990 Alpha virt. eigenvalues -- 4.63229 4.64453 4.66178 4.66587 4.67378 Alpha virt. eigenvalues -- 4.68951 4.71486 4.73716 4.74995 4.76775 Alpha virt. eigenvalues -- 4.78405 4.80060 4.82111 4.83175 4.85960 Alpha virt. eigenvalues -- 4.89065 4.90041 4.91020 4.91754 4.95625 Alpha virt. eigenvalues -- 4.97522 4.97960 4.99674 5.00163 5.02592 Alpha virt. eigenvalues -- 5.03705 5.04339 5.06507 5.08445 5.11232 Alpha virt. eigenvalues -- 5.12015 5.13917 5.14534 5.16276 5.17278 Alpha virt. eigenvalues -- 5.18777 5.20592 5.23085 5.24118 5.25663 Alpha virt. eigenvalues -- 5.26323 5.27687 5.29539 5.30296 5.32589 Alpha virt. eigenvalues -- 5.34945 5.38766 5.39230 5.40997 5.43551 Alpha virt. eigenvalues -- 5.46297 5.50464 5.52450 5.53414 5.54938 Alpha virt. eigenvalues -- 5.56538 5.60739 5.63112 5.65258 5.68864 Alpha virt. eigenvalues -- 5.73413 5.76299 5.80486 5.82772 5.84885 Alpha virt. eigenvalues -- 5.85626 5.88639 5.90565 5.92358 5.94760 Alpha virt. eigenvalues -- 5.97446 5.98452 6.00761 6.04457 6.08047 Alpha virt. eigenvalues -- 6.14947 6.20042 6.22001 6.22848 6.24920 Alpha virt. eigenvalues -- 6.26836 6.30226 6.35550 6.40639 6.41381 Alpha virt. eigenvalues -- 6.44658 6.45520 6.49697 6.50692 6.53800 Alpha virt. eigenvalues -- 6.54815 6.56388 6.58341 6.60562 6.63469 Alpha virt. eigenvalues -- 6.64204 6.65988 6.69705 6.69873 6.74766 Alpha virt. eigenvalues -- 6.77259 6.78602 6.80356 6.81448 6.88846 Alpha virt. eigenvalues -- 6.89261 6.91145 6.93794 6.95147 6.97827 Alpha virt. eigenvalues -- 7.02697 7.04692 7.08051 7.12718 7.14489 Alpha virt. eigenvalues -- 7.15480 7.18804 7.21312 7.26524 7.30554 Alpha virt. eigenvalues -- 7.37157 7.44302 7.49366 7.50243 7.68499 Alpha virt. eigenvalues -- 7.78788 7.90885 7.92295 8.07820 8.29044 Alpha virt. eigenvalues -- 8.33059 13.25231 14.59701 14.84548 15.31047 Alpha virt. eigenvalues -- 17.21952 17.29994 17.44688 17.90750 18.80610 Beta occ. eigenvalues -- -19.36265 -19.31784 -19.31498 -19.30800 -10.36617 Beta occ. eigenvalues -- -10.35373 -10.30287 -10.29593 -10.29139 -1.26331 Beta occ. eigenvalues -- -1.22190 -1.02724 -0.96665 -0.87347 -0.84740 Beta occ. eigenvalues -- -0.80334 -0.71549 -0.68153 -0.63025 -0.60768 Beta occ. eigenvalues -- -0.58234 -0.57959 -0.54625 -0.53274 -0.52516 Beta occ. eigenvalues -- -0.50725 -0.49015 -0.48501 -0.47745 -0.45709 Beta occ. eigenvalues -- -0.45023 -0.43996 -0.42744 -0.41634 -0.35125 Beta occ. eigenvalues -- -0.34674 Beta virt. eigenvalues -- -0.03537 0.02729 0.03296 0.03691 0.04409 Beta virt. eigenvalues -- 0.05148 0.05675 0.05867 0.06546 0.06629 Beta virt. eigenvalues -- 0.07719 0.08149 0.08813 0.10666 0.10923 Beta virt. eigenvalues -- 0.11252 0.11582 0.12187 0.12368 0.12914 Beta virt. eigenvalues -- 0.13285 0.13362 0.13687 0.13731 0.14365 Beta virt. eigenvalues -- 0.14993 0.15622 0.15868 0.16187 0.16627 Beta virt. eigenvalues -- 0.17105 0.18056 0.18856 0.19445 0.20117 Beta virt. eigenvalues -- 0.20223 0.21123 0.21384 0.22205 0.22493 Beta virt. eigenvalues -- 0.22777 0.23833 0.24102 0.24489 0.25338 Beta virt. eigenvalues -- 0.25736 0.26093 0.26499 0.26843 0.27133 Beta virt. eigenvalues -- 0.27912 0.28038 0.28649 0.29102 0.29522 Beta virt. eigenvalues -- 0.30287 0.30667 0.31388 0.32063 0.32165 Beta virt. eigenvalues -- 0.32987 0.33587 0.33770 0.34587 0.34977 Beta virt. eigenvalues -- 0.35069 0.36223 0.36335 0.36766 0.37326 Beta virt. eigenvalues -- 0.37883 0.38309 0.38568 0.39213 0.39260 Beta virt. eigenvalues -- 0.39565 0.40623 0.40933 0.41364 0.41758 Beta virt. eigenvalues -- 0.42212 0.42340 0.42625 0.43594 0.43794 Beta virt. eigenvalues -- 0.44415 0.44561 0.44930 0.45522 0.45869 Beta virt. eigenvalues -- 0.46233 0.46574 0.46883 0.48247 0.49032 Beta virt. eigenvalues -- 0.49338 0.50122 0.51104 0.51494 0.51969 Beta virt. eigenvalues -- 0.52729 0.53372 0.53751 0.54306 0.54765 Beta virt. eigenvalues -- 0.55671 0.55964 0.56741 0.57379 0.57834 Beta virt. eigenvalues -- 0.58522 0.58917 0.60323 0.60682 0.61167 Beta virt. eigenvalues -- 0.61616 0.62485 0.62583 0.63673 0.63937 Beta virt. eigenvalues -- 0.65125 0.65847 0.67048 0.67531 0.67807 Beta virt. eigenvalues -- 0.69039 0.70362 0.70434 0.71068 0.72647 Beta virt. eigenvalues -- 0.72888 0.73784 0.74071 0.75112 0.75472 Beta virt. eigenvalues -- 0.75851 0.76539 0.77980 0.78363 0.79081 Beta virt. eigenvalues -- 0.79269 0.80293 0.81329 0.81437 0.82124 Beta virt. eigenvalues -- 0.82567 0.83247 0.83378 0.84444 0.84826 Beta virt. eigenvalues -- 0.85195 0.85481 0.86679 0.87552 0.87817 Beta virt. eigenvalues -- 0.88166 0.88938 0.89876 0.90025 0.90745 Beta virt. eigenvalues -- 0.91303 0.91632 0.92429 0.92780 0.93160 Beta virt. eigenvalues -- 0.94491 0.95287 0.95709 0.96331 0.97262 Beta virt. eigenvalues -- 0.97725 0.98584 0.98773 0.99235 1.00128 Beta virt. eigenvalues -- 1.00971 1.01166 1.02348 1.02660 1.02943 Beta virt. eigenvalues -- 1.03488 1.04008 1.05250 1.05433 1.06233 Beta virt. eigenvalues -- 1.07017 1.08076 1.08711 1.09013 1.09263 Beta virt. eigenvalues -- 1.09636 1.10394 1.11319 1.12263 1.12842 Beta virt. eigenvalues -- 1.13071 1.13347 1.14530 1.15401 1.15709 Beta virt. eigenvalues -- 1.17013 1.17368 1.18265 1.19187 1.19903 Beta virt. eigenvalues -- 1.21102 1.21817 1.23298 1.23458 1.24426 Beta virt. eigenvalues -- 1.25097 1.26061 1.27049 1.27435 1.28411 Beta virt. eigenvalues -- 1.29273 1.29869 1.30562 1.31226 1.32325 Beta virt. eigenvalues -- 1.33187 1.33982 1.34441 1.35299 1.36588 Beta virt. eigenvalues -- 1.37926 1.38746 1.38946 1.39489 1.40157 Beta virt. eigenvalues -- 1.40978 1.42723 1.44237 1.44556 1.45106 Beta virt. eigenvalues -- 1.45547 1.46433 1.46828 1.47809 1.49465 Beta virt. eigenvalues -- 1.50058 1.50780 1.51358 1.51692 1.52604 Beta virt. eigenvalues -- 1.53105 1.53906 1.54606 1.55013 1.56546 Beta virt. eigenvalues -- 1.57427 1.57878 1.58246 1.58394 1.59418 Beta virt. eigenvalues -- 1.59957 1.60390 1.61479 1.61879 1.63362 Beta virt. eigenvalues -- 1.64316 1.65046 1.65548 1.66129 1.66945 Beta virt. eigenvalues -- 1.67691 1.68139 1.68223 1.69250 1.70354 Beta virt. eigenvalues -- 1.71858 1.72582 1.73263 1.74083 1.74184 Beta virt. eigenvalues -- 1.75762 1.75921 1.76821 1.77747 1.79353 Beta virt. eigenvalues -- 1.79970 1.80569 1.80963 1.82002 1.83396 Beta virt. eigenvalues -- 1.83621 1.85289 1.86583 1.87193 1.88365 Beta virt. eigenvalues -- 1.88939 1.89488 1.91646 1.92156 1.93255 Beta virt. eigenvalues -- 1.93645 1.94531 1.96195 1.96478 1.98298 Beta virt. eigenvalues -- 1.99689 2.00174 2.01138 2.02883 2.02998 Beta virt. eigenvalues -- 2.04535 2.06014 2.07035 2.07181 2.08474 Beta virt. eigenvalues -- 2.09282 2.09909 2.11296 2.11705 2.12901 Beta virt. eigenvalues -- 2.14074 2.14658 2.15770 2.16316 2.16998 Beta virt. eigenvalues -- 2.18285 2.19662 2.20614 2.21114 2.22194 Beta virt. eigenvalues -- 2.22525 2.24796 2.25729 2.26695 2.27660 Beta virt. eigenvalues -- 2.29077 2.29594 2.32304 2.33560 2.34165 Beta virt. eigenvalues -- 2.34554 2.35581 2.37070 2.38327 2.39307 Beta virt. eigenvalues -- 2.40119 2.41018 2.41971 2.44385 2.44784 Beta virt. eigenvalues -- 2.45084 2.47472 2.50457 2.50715 2.52223 Beta virt. eigenvalues -- 2.53413 2.55188 2.56328 2.59836 2.60742 Beta virt. eigenvalues -- 2.62202 2.64194 2.65581 2.66894 2.69229 Beta virt. eigenvalues -- 2.69502 2.71688 2.73144 2.75151 2.76013 Beta virt. eigenvalues -- 2.77299 2.79141 2.82520 2.83595 2.85487 Beta virt. eigenvalues -- 2.88295 2.89169 2.91075 2.93403 2.95099 Beta virt. eigenvalues -- 2.96618 2.97089 3.00791 3.01942 3.04198 Beta virt. eigenvalues -- 3.06216 3.07896 3.11268 3.15612 3.17030 Beta virt. eigenvalues -- 3.18804 3.20030 3.22567 3.23453 3.25611 Beta virt. eigenvalues -- 3.27714 3.28649 3.29037 3.30286 3.31455 Beta virt. eigenvalues -- 3.33123 3.34191 3.37343 3.38201 3.39536 Beta virt. eigenvalues -- 3.41518 3.42574 3.44240 3.45121 3.46250 Beta virt. eigenvalues -- 3.47915 3.48233 3.48857 3.49864 3.52184 Beta virt. eigenvalues -- 3.53933 3.54472 3.56264 3.57914 3.58227 Beta virt. eigenvalues -- 3.60094 3.61465 3.62103 3.63448 3.65205 Beta virt. eigenvalues -- 3.65492 3.67131 3.68092 3.68480 3.70223 Beta virt. eigenvalues -- 3.72796 3.73139 3.74207 3.74715 3.76691 Beta virt. eigenvalues -- 3.78034 3.79953 3.81328 3.82185 3.84463 Beta virt. eigenvalues -- 3.85457 3.87670 3.89068 3.89502 3.91220 Beta virt. eigenvalues -- 3.92845 3.93799 3.95631 3.96312 3.98187 Beta virt. eigenvalues -- 3.98507 3.99751 4.01355 4.03041 4.04058 Beta virt. eigenvalues -- 4.04439 4.06420 4.07202 4.07661 4.09461 Beta virt. eigenvalues -- 4.10361 4.10693 4.11331 4.14412 4.14695 Beta virt. eigenvalues -- 4.17068 4.17822 4.18927 4.23822 4.24800 Beta virt. eigenvalues -- 4.26562 4.27019 4.28232 4.29704 4.31784 Beta virt. eigenvalues -- 4.32484 4.34344 4.37390 4.37824 4.39954 Beta virt. eigenvalues -- 4.41155 4.42322 4.43741 4.45875 4.46878 Beta virt. eigenvalues -- 4.47945 4.48440 4.51239 4.52275 4.53641 Beta virt. eigenvalues -- 4.54070 4.56066 4.56488 4.58619 4.60086 Beta virt. eigenvalues -- 4.61087 4.63487 4.64672 4.66353 4.66979 Beta virt. eigenvalues -- 4.67440 4.69020 4.71795 4.73874 4.75346 Beta virt. eigenvalues -- 4.76869 4.78743 4.80194 4.82169 4.83306 Beta virt. eigenvalues -- 4.86214 4.89264 4.90238 4.91073 4.92017 Beta virt. eigenvalues -- 4.95682 4.97864 4.98040 4.99693 5.00206 Beta virt. eigenvalues -- 5.02641 5.03771 5.04395 5.06560 5.08484 Beta virt. eigenvalues -- 5.11292 5.12054 5.13997 5.14650 5.16328 Beta virt. eigenvalues -- 5.17301 5.18800 5.20671 5.23114 5.24161 Beta virt. eigenvalues -- 5.25715 5.26405 5.27733 5.29637 5.30326 Beta virt. eigenvalues -- 5.32624 5.35003 5.38798 5.39293 5.41036 Beta virt. eigenvalues -- 5.43569 5.46331 5.50515 5.52485 5.53503 Beta virt. eigenvalues -- 5.54974 5.56593 5.60812 5.63177 5.65313 Beta virt. eigenvalues -- 5.69025 5.73810 5.76849 5.80574 5.82890 Beta virt. eigenvalues -- 5.85167 5.85985 5.88791 5.90854 5.92602 Beta virt. eigenvalues -- 5.95986 5.97918 5.98657 6.01400 6.04847 Beta virt. eigenvalues -- 6.08714 6.15106 6.22891 6.23737 6.24634 Beta virt. eigenvalues -- 6.26723 6.28970 6.30460 6.36453 6.40769 Beta virt. eigenvalues -- 6.42948 6.44855 6.46880 6.50355 6.51384 Beta virt. eigenvalues -- 6.54792 6.55205 6.57028 6.58832 6.62050 Beta virt. eigenvalues -- 6.63772 6.65372 6.66839 6.69950 6.71443 Beta virt. eigenvalues -- 6.74891 6.80308 6.81102 6.82709 6.84259 Beta virt. eigenvalues -- 6.88928 6.90716 6.91403 6.94053 6.96543 Beta virt. eigenvalues -- 7.00660 7.04593 7.05488 7.08313 7.14672 Beta virt. eigenvalues -- 7.16267 7.17159 7.19311 7.22277 7.28816 Beta virt. eigenvalues -- 7.30911 7.38830 7.47207 7.49450 7.50315 Beta virt. eigenvalues -- 7.68522 7.79801 7.90899 7.93546 8.07828 Beta virt. eigenvalues -- 8.29828 8.33268 13.28167 14.59721 14.85894 Beta virt. eigenvalues -- 15.31070 17.21968 17.29982 17.44695 17.90761 Beta virt. eigenvalues -- 18.80614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.385065 0.305447 -0.024473 -0.041725 0.038946 0.009126 2 C 0.305447 6.060405 0.404924 0.475049 -0.164877 -0.096924 3 H -0.024473 0.404924 0.393618 0.021649 -0.030056 -0.007901 4 H -0.041725 0.475049 0.021649 0.428333 -0.071335 -0.043889 5 C 0.038946 -0.164877 -0.030056 -0.071335 5.620646 0.345202 6 H 0.009126 -0.096924 -0.007901 -0.043889 0.345202 0.551953 7 C -0.024670 0.097765 -0.000538 0.023253 -0.055933 -0.040286 8 H 0.002089 0.010554 0.000622 0.003365 -0.108512 -0.031985 9 H 0.022686 -0.051302 -0.030094 -0.015747 -0.040139 0.032145 10 C -0.010257 -0.031059 0.003689 -0.003348 0.072752 0.006777 11 H 0.002491 -0.006703 0.003044 0.001755 -0.037511 -0.010413 12 C -0.002457 0.000165 0.002117 -0.001128 0.012772 0.006553 13 H -0.000869 0.000181 0.000103 0.000100 0.011634 0.001573 14 H -0.000425 0.000408 0.000075 0.000012 -0.001714 -0.000450 15 H -0.000248 -0.001134 0.000185 -0.000084 0.004351 0.000194 16 O -0.007907 0.030509 0.010889 0.036443 -0.168585 -0.077408 17 O 0.001057 -0.014368 -0.004108 -0.006127 -0.037555 -0.017308 18 H 0.000428 0.003325 -0.000059 -0.000984 -0.009987 0.007539 19 O 0.004482 -0.003032 -0.000263 -0.001185 -0.006536 -0.005831 20 O 0.001929 -0.002611 -0.000139 0.000184 -0.006950 0.001262 7 8 9 10 11 12 1 H -0.024670 0.002089 0.022686 -0.010257 0.002491 -0.002457 2 C 0.097765 0.010554 -0.051302 -0.031059 -0.006703 0.000165 3 H -0.000538 0.000622 -0.030094 0.003689 0.003044 0.002117 4 H 0.023253 0.003365 -0.015747 -0.003348 0.001755 -0.001128 5 C -0.055933 -0.108512 -0.040139 0.072752 -0.037511 0.012772 6 H -0.040286 -0.031985 0.032145 0.006777 -0.010413 0.006553 7 C 5.921726 0.459564 0.188813 -0.157262 0.009763 0.059829 8 H 0.459564 0.619019 -0.072549 -0.022676 0.039500 -0.062591 9 H 0.188813 -0.072549 0.740769 -0.041854 -0.054269 0.008479 10 C -0.157262 -0.022676 -0.041854 5.944718 0.300218 -0.340699 11 H 0.009763 0.039500 -0.054269 0.300218 0.592231 -0.143061 12 C 0.059829 -0.062591 0.008479 -0.340699 -0.143061 6.244441 13 H -0.009518 -0.033866 -0.004772 -0.051433 -0.011065 0.411199 14 H 0.007482 0.002407 -0.023276 0.025722 0.023495 0.361251 15 H -0.013909 -0.005453 0.005333 -0.051545 -0.043057 0.472385 16 O 0.060828 0.013299 0.021884 -0.010350 0.004943 -0.000554 17 O 0.037517 -0.022163 -0.026082 -0.014793 0.000001 0.003132 18 H 0.013113 0.002112 -0.000851 -0.001124 -0.000261 0.000431 19 O 0.028732 -0.001981 0.003907 -0.079567 -0.052659 0.074153 20 O -0.001093 -0.000381 -0.003251 -0.147019 0.066635 0.024016 13 14 15 16 17 18 1 H -0.000869 -0.000425 -0.000248 -0.007907 0.001057 0.000428 2 C 0.000181 0.000408 -0.001134 0.030509 -0.014368 0.003325 3 H 0.000103 0.000075 0.000185 0.010889 -0.004108 -0.000059 4 H 0.000100 0.000012 -0.000084 0.036443 -0.006127 -0.000984 5 C 0.011634 -0.001714 0.004351 -0.168585 -0.037555 -0.009987 6 H 0.001573 -0.000450 0.000194 -0.077408 -0.017308 0.007539 7 C -0.009518 0.007482 -0.013909 0.060828 0.037517 0.013113 8 H -0.033866 0.002407 -0.005453 0.013299 -0.022163 0.002112 9 H -0.004772 -0.023276 0.005333 0.021884 -0.026082 -0.000851 10 C -0.051433 0.025722 -0.051545 -0.010350 -0.014793 -0.001124 11 H -0.011065 0.023495 -0.043057 0.004943 0.000001 -0.000261 12 C 0.411199 0.361251 0.472385 -0.000554 0.003132 0.000431 13 H 0.411565 0.002408 -0.008633 -0.001025 0.000929 0.000073 14 H 0.002408 0.380267 -0.023223 -0.000152 0.000255 0.000043 15 H -0.008633 -0.023223 0.399965 -0.000303 0.000132 0.000026 16 O -0.001025 -0.000152 -0.000303 8.730922 -0.135439 0.027152 17 O 0.000929 0.000255 0.000132 -0.135439 8.362384 0.172179 18 H 0.000073 0.000043 0.000026 0.027152 0.172179 0.612565 19 O 0.021052 -0.003812 0.008660 0.003826 -0.002089 0.000354 20 O 0.007926 -0.001533 -0.004476 -0.000185 0.000141 -0.000007 19 20 1 H 0.004482 0.001929 2 C -0.003032 -0.002611 3 H -0.000263 -0.000139 4 H -0.001185 0.000184 5 C -0.006536 -0.006950 6 H -0.005831 0.001262 7 C 0.028732 -0.001093 8 H -0.001981 -0.000381 9 H 0.003907 -0.003251 10 C -0.079567 -0.147019 11 H -0.052659 0.066635 12 C 0.074153 0.024016 13 H 0.021052 0.007926 14 H -0.003812 -0.001533 15 H 0.008660 -0.004476 16 O 0.003826 -0.000185 17 O -0.002089 0.000141 18 H 0.000354 -0.000007 19 O 8.488695 -0.245680 20 O -0.245680 8.697836 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001898 0.002225 -0.001302 -0.000088 0.000395 -0.001622 2 C 0.002225 0.003261 -0.002455 -0.001398 0.000235 -0.002332 3 H -0.001302 -0.002455 0.002228 0.000598 -0.000447 0.000942 4 H -0.000088 -0.001398 0.000598 -0.000450 0.000437 0.000676 5 C 0.000395 0.000235 -0.000447 0.000437 0.001057 0.000625 6 H -0.001622 -0.002332 0.000942 0.000676 0.000625 0.010859 7 C 0.000818 0.003269 -0.000153 0.000306 -0.010011 -0.008443 8 H 0.000174 -0.002909 0.000181 -0.000345 0.009138 0.002776 9 H 0.000202 0.004382 -0.001551 0.000302 -0.005830 -0.002546 10 C -0.002590 -0.004082 0.001829 0.000326 0.002235 0.004244 11 H -0.001713 -0.003980 0.000454 -0.000232 0.005765 0.003054 12 C 0.000180 0.002179 0.000212 0.000227 -0.003402 -0.001627 13 H -0.000011 0.000254 0.000001 0.000027 -0.001319 -0.000141 14 H 0.000082 -0.000211 -0.000057 -0.000023 0.000306 -0.000032 15 H -0.000068 0.000324 0.000059 0.000032 -0.000410 -0.000010 16 O 0.000289 0.000612 -0.000365 -0.000110 0.000477 -0.001974 17 O -0.000047 0.000032 -0.000002 0.000041 -0.000127 -0.000181 18 H 0.000005 0.000034 -0.000011 0.000003 -0.000104 -0.000037 19 O 0.001674 0.002332 -0.000340 -0.000395 0.000476 -0.005976 20 O -0.000739 -0.001950 0.000057 0.000040 -0.000682 0.002375 7 8 9 10 11 12 1 H 0.000818 0.000174 0.000202 -0.002590 -0.001713 0.000180 2 C 0.003269 -0.002909 0.004382 -0.004082 -0.003980 0.002179 3 H -0.000153 0.000181 -0.001551 0.001829 0.000454 0.000212 4 H 0.000306 -0.000345 0.000302 0.000326 -0.000232 0.000227 5 C -0.010011 0.009138 -0.005830 0.002235 0.005765 -0.003402 6 H -0.008443 0.002776 -0.002546 0.004244 0.003054 -0.001627 7 C 0.028917 -0.001083 -0.000117 -0.013755 -0.002696 -0.003741 8 H -0.001083 -0.020601 0.007867 -0.007737 -0.007070 0.017273 9 H -0.000117 0.007867 -0.000666 0.004422 0.004575 -0.012591 10 C -0.013755 -0.007737 0.004422 -0.077187 -0.006590 0.051268 11 H -0.002696 -0.007070 0.004575 -0.006590 -0.012682 0.024116 12 C -0.003741 0.017273 -0.012591 0.051268 0.024116 -0.028155 13 H 0.002750 0.002340 -0.000903 0.008187 0.003141 -0.013126 14 H 0.000116 -0.001056 0.000895 -0.010808 -0.002245 0.009587 15 H -0.001371 0.001754 -0.001362 0.017159 0.005750 -0.011682 16 O 0.000942 -0.000648 0.000738 -0.000916 -0.000273 0.000124 17 O 0.000455 -0.000125 0.000030 -0.000199 -0.000079 -0.000024 18 H -0.000003 0.000035 0.000009 0.000033 0.000017 -0.000021 19 O 0.011316 -0.000901 0.002618 0.032359 -0.009805 -0.035169 20 O 0.001088 0.000114 -0.000326 -0.003245 0.003671 0.005120 13 14 15 16 17 18 1 H -0.000011 0.000082 -0.000068 0.000289 -0.000047 0.000005 2 C 0.000254 -0.000211 0.000324 0.000612 0.000032 0.000034 3 H 0.000001 -0.000057 0.000059 -0.000365 -0.000002 -0.000011 4 H 0.000027 -0.000023 0.000032 -0.000110 0.000041 0.000003 5 C -0.001319 0.000306 -0.000410 0.000477 -0.000127 -0.000104 6 H -0.000141 -0.000032 -0.000010 -0.001974 -0.000181 -0.000037 7 C 0.002750 0.000116 -0.001371 0.000942 0.000455 -0.000003 8 H 0.002340 -0.001056 0.001754 -0.000648 -0.000125 0.000035 9 H -0.000903 0.000895 -0.001362 0.000738 0.000030 0.000009 10 C 0.008187 -0.010808 0.017159 -0.000916 -0.000199 0.000033 11 H 0.003141 -0.002245 0.005750 -0.000273 -0.000079 0.000017 12 C -0.013126 0.009587 -0.011682 0.000124 -0.000024 -0.000021 13 H 0.000780 0.002186 -0.003210 -0.000030 -0.000002 -0.000008 14 H 0.002186 -0.001401 0.002439 0.000023 0.000000 0.000003 15 H -0.003210 0.002439 -0.007124 -0.000012 0.000003 -0.000003 16 O -0.000030 0.000023 -0.000012 0.000612 0.000169 -0.000002 17 O -0.000002 0.000000 0.000003 0.000169 -0.000001 0.000025 18 H -0.000008 0.000003 -0.000003 -0.000002 0.000025 0.000004 19 O 0.002654 0.001612 -0.009751 0.000565 0.000022 0.000001 20 O -0.002999 0.000104 0.003039 -0.000162 -0.000002 0.000001 19 20 1 H 0.001674 -0.000739 2 C 0.002332 -0.001950 3 H -0.000340 0.000057 4 H -0.000395 0.000040 5 C 0.000476 -0.000682 6 H -0.005976 0.002375 7 C 0.011316 0.001088 8 H -0.000901 0.000114 9 H 0.002618 -0.000326 10 C 0.032359 -0.003245 11 H -0.009805 0.003671 12 C -0.035169 0.005120 13 H 0.002654 -0.002999 14 H 0.001612 0.000104 15 H -0.009751 0.003039 16 O 0.000565 -0.000162 17 O 0.000022 -0.000002 18 H 0.000001 0.000001 19 O 0.440776 -0.150965 20 O -0.150965 0.858998 Mulliken charges and spin densities: 1 2 1 H 0.339284 -0.000238 2 C -1.016723 -0.000177 3 H 0.256716 -0.000120 4 H 0.195409 -0.000027 5 C 0.633385 -0.001185 6 H 0.370070 0.000629 7 C -0.605177 0.008604 8 H 0.209623 -0.000822 9 H 0.340168 0.000148 10 C 0.609108 -0.005048 11 H 0.314920 0.003178 12 C -1.130431 0.000747 13 H 0.252436 0.000569 14 H 0.250760 0.001519 15 H 0.260833 -0.004446 16 O -0.538786 0.000061 17 O -0.297696 -0.000012 18 H 0.173931 -0.000018 19 O -0.231227 0.283103 20 O -0.386603 0.713535 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.225314 -0.000562 5 C 1.003455 -0.000556 7 C -0.055385 0.007930 10 C 0.924028 -0.001870 12 C -0.366402 -0.001611 16 O -0.538786 0.000061 17 O -0.123765 -0.000030 19 O -0.231227 0.283103 20 O -0.386603 0.713535 Electronic spatial extent (au): = 1576.5201 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6930 Y= -1.2360 Z= 3.1390 Tot= 3.4440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.9277 YY= -49.7220 ZZ= -57.2904 XY= 0.4028 XZ= 3.2359 YZ= 0.0439 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2810 YY= 5.9247 ZZ= -1.6437 XY= 0.4028 XZ= 3.2359 YZ= 0.0439 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.1223 YYY= -9.3854 ZZZ= -2.3425 XYY= -15.7443 XXY= -23.4311 XXZ= 11.7112 XZZ= -2.5644 YZZ= -0.3978 YYZ= -3.2039 XYZ= 3.1479 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1264.2817 YYYY= -363.8395 ZZZZ= -289.7278 XXXY= 59.4852 XXXZ= 10.3264 YYYX= 43.9952 YYYZ= 3.9607 ZZZX= -3.1852 ZZZY= -1.9164 XXYY= -229.7226 XXZZ= -282.5626 YYZZ= -115.9285 XXYZ= 5.3660 YYXZ= 1.1974 ZZXY= -1.2407 N-N= 4.876653949097D+02 E-N=-2.142092699084D+03 KE= 4.946839409418D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00002 0.06973 0.02488 0.02326 2 C(13) 0.00020 0.22090 0.07882 0.07369 3 H(1) 0.00000 -0.00764 -0.00273 -0.00255 4 H(1) 0.00001 0.02446 0.00873 0.00816 5 C(13) 0.00020 0.22627 0.08074 0.07548 6 H(1) 0.00016 0.73380 0.26184 0.24477 7 C(13) 0.00032 0.36048 0.12863 0.12024 8 H(1) -0.00013 -0.58434 -0.20851 -0.19491 9 H(1) -0.00037 -1.66547 -0.59428 -0.55554 10 C(13) -0.00986 -11.08095 -3.95396 -3.69621 11 H(1) 0.00231 10.31977 3.68235 3.44230 12 C(13) 0.00561 6.30577 2.25006 2.10338 13 H(1) -0.00016 -0.73279 -0.26148 -0.24443 14 H(1) -0.00003 -0.13947 -0.04977 -0.04652 15 H(1) -0.00027 -1.20881 -0.43133 -0.40322 16 O(17) -0.00002 0.00931 0.00332 0.00311 17 O(17) -0.00001 0.00460 0.00164 0.00153 18 H(1) 0.00000 -0.00456 -0.00163 -0.00152 19 O(17) 0.04031 -24.43791 -8.72006 -8.15161 20 O(17) 0.03829 -23.21341 -8.28312 -7.74316 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001390 -0.000602 -0.000788 2 Atom 0.002189 -0.001346 -0.000843 3 Atom 0.000905 -0.001039 0.000134 4 Atom 0.001530 -0.000609 -0.000921 5 Atom 0.005046 -0.003897 -0.001149 6 Atom 0.009327 -0.004657 -0.004670 7 Atom 0.003687 -0.002944 -0.000743 8 Atom 0.002652 0.000022 -0.002674 9 Atom 0.000578 -0.001722 0.001144 10 Atom -0.002463 -0.009042 0.011505 11 Atom -0.005581 -0.009758 0.015339 12 Atom 0.003442 -0.005361 0.001919 13 Atom -0.004986 0.005774 -0.000787 14 Atom -0.002698 -0.002090 0.004789 15 Atom -0.003418 -0.002336 0.005754 16 Atom 0.001484 -0.000703 -0.000781 17 Atom 0.001833 -0.000785 -0.001048 18 Atom 0.001110 -0.000384 -0.000727 19 Atom -0.034030 0.789794 -0.755764 20 Atom 0.000029 1.495014 -1.495043 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002893 -0.003047 0.002233 2 Atom -0.001571 -0.002295 0.000909 3 Atom -0.000637 -0.001717 0.000539 4 Atom -0.001236 -0.000937 0.000429 5 Atom -0.000043 -0.003448 0.000029 6 Atom -0.001286 -0.000046 -0.000197 7 Atom 0.005104 -0.006334 -0.002972 8 Atom 0.005057 -0.003285 -0.002553 9 Atom 0.001280 -0.003239 -0.001393 10 Atom 0.002554 -0.006697 -0.006770 11 Atom -0.000530 -0.008667 0.004096 12 Atom -0.010028 0.011498 -0.013358 13 Atom -0.000518 0.000234 -0.005781 14 Atom -0.000073 -0.000652 -0.003333 15 Atom -0.002296 0.005172 -0.009035 16 Atom 0.000849 -0.001507 -0.001216 17 Atom 0.001061 -0.000094 0.000031 18 Atom 0.000795 -0.000223 -0.000093 19 Atom -1.158544 0.033248 -0.074771 20 Atom -2.157265 0.125608 -0.159470 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0030 -1.603 -0.572 -0.535 0.3366 -0.3910 0.8567 1 H(1) Bbb -0.0027 -1.420 -0.507 -0.474 0.6289 0.7704 0.1045 Bcc 0.0057 3.023 1.079 1.008 0.7009 -0.5036 -0.5052 Baa -0.0021 -0.282 -0.100 -0.094 0.3468 -0.3341 0.8764 2 C(13) Bbb -0.0019 -0.260 -0.093 -0.087 0.4309 0.8867 0.1676 Bcc 0.0040 0.542 0.193 0.181 0.8331 -0.3195 -0.4515 Baa -0.0013 -0.673 -0.240 -0.224 0.3380 -0.6599 0.6710 3 H(1) Bbb -0.0012 -0.649 -0.232 -0.216 0.5568 0.7150 0.4228 Bcc 0.0025 1.322 0.472 0.441 0.7588 -0.2307 -0.6091 Baa -0.0012 -0.661 -0.236 -0.221 0.2662 -0.1277 0.9554 4 H(1) Bbb -0.0012 -0.627 -0.224 -0.209 0.4173 0.9088 0.0052 Bcc 0.0024 1.288 0.460 0.430 0.8689 -0.3973 -0.2952 Baa -0.0039 -0.523 -0.187 -0.174 0.0013 1.0000 -0.0091 5 C(13) Bbb -0.0027 -0.360 -0.129 -0.120 0.4073 0.0078 0.9133 Bcc 0.0066 0.883 0.315 0.295 0.9133 -0.0049 -0.4072 Baa -0.0049 -2.630 -0.938 -0.877 0.0730 0.7874 0.6121 6 H(1) Bbb -0.0045 -2.409 -0.860 -0.804 -0.0540 -0.6097 0.7908 Bcc 0.0094 5.039 1.798 1.681 0.9959 -0.0908 -0.0020 Baa -0.0059 -0.786 -0.281 -0.262 -0.6054 0.7252 -0.3281 7 C(13) Bbb -0.0049 -0.652 -0.233 -0.217 0.2477 0.5633 0.7882 Bcc 0.0107 1.438 0.513 0.480 0.7564 0.3959 -0.5207 Baa -0.0043 -2.279 -0.813 -0.760 0.2682 0.2390 0.9332 8 H(1) Bbb -0.0039 -2.074 -0.740 -0.692 -0.6188 0.7852 -0.0233 Bcc 0.0082 4.354 1.554 1.452 0.7383 0.5713 -0.3585 Baa -0.0024 -1.276 -0.455 -0.426 0.7420 -0.0254 0.6699 9 H(1) Bbb -0.0023 -1.217 -0.434 -0.406 -0.1721 0.9586 0.2269 Bcc 0.0047 2.493 0.890 0.832 -0.6479 -0.2837 0.7069 Baa -0.0111 -1.491 -0.532 -0.497 -0.0793 0.9612 0.2642 10 C(13) Bbb -0.0052 -0.691 -0.247 -0.231 0.9308 -0.0235 0.3647 Bcc 0.0163 2.183 0.779 0.728 -0.3568 -0.2749 0.8928 Baa -0.0107 -5.715 -2.039 -1.906 -0.3362 0.9068 -0.2544 11 H(1) Bbb -0.0083 -4.438 -1.584 -1.480 0.8815 0.3981 0.2540 Bcc 0.0190 10.153 3.623 3.387 -0.3316 0.1389 0.9331 Baa -0.0157 -2.101 -0.750 -0.701 0.0913 0.8207 0.5640 12 C(13) Bbb -0.0080 -1.069 -0.381 -0.357 0.7928 0.2828 -0.5399 Bcc 0.0236 3.170 1.131 1.057 0.6026 -0.4964 0.6248 Baa -0.0050 -2.675 -0.954 -0.892 0.9969 0.0687 0.0388 13 H(1) Bbb -0.0042 -2.214 -0.790 -0.739 -0.0680 0.4996 0.8636 Bcc 0.0092 4.889 1.744 1.631 -0.0400 0.8636 -0.5027 Baa -0.0036 -1.899 -0.677 -0.633 0.3537 0.8588 0.3706 14 H(1) Bbb -0.0026 -1.397 -0.498 -0.466 0.9331 -0.3514 -0.0760 Bcc 0.0062 3.295 1.176 1.099 -0.0649 -0.3727 0.9257 Baa -0.0084 -4.491 -1.603 -1.498 -0.2486 0.7731 0.5836 15 H(1) Bbb -0.0050 -2.692 -0.960 -0.898 0.9160 0.3835 -0.1178 Bcc 0.0135 7.183 2.563 2.396 0.3149 -0.5052 0.8035 Baa -0.0021 0.149 0.053 0.050 0.1948 0.5850 0.7873 16 O(17) Bbb -0.0007 0.050 0.018 0.017 -0.5606 0.7251 -0.4000 Bcc 0.0027 -0.199 -0.071 -0.066 0.8049 0.3634 -0.4692 Baa -0.0012 0.086 0.031 0.029 -0.3147 0.8604 -0.4009 17 O(17) Bbb -0.0010 0.074 0.026 0.025 -0.1130 0.3854 0.9158 Bcc 0.0022 -0.160 -0.057 -0.053 0.9424 0.3335 -0.0241 Baa -0.0008 -0.402 -0.143 -0.134 0.1436 -0.0593 0.9879 18 H(1) Bbb -0.0007 -0.388 -0.138 -0.129 -0.3834 0.9169 0.1108 Bcc 0.0015 0.790 0.282 0.264 0.9124 0.3947 -0.1089 Baa -0.8544 61.821 22.059 20.621 0.8029 0.5732 0.1639 19 O(17) Bbb -0.7558 54.692 19.515 18.243 -0.1533 -0.0672 0.9859 Bcc 1.6102 -116.513 -41.575 -38.864 -0.5761 0.8167 -0.0339 Baa -1.5384 111.318 39.721 37.132 0.7902 0.5474 -0.2756 20 O(17) Bbb -1.5013 108.632 38.763 36.236 0.1998 0.1950 0.9602 Bcc 3.0397 -219.949 -78.483 -73.367 -0.5794 0.8138 -0.0447 --------------------------------------------------------------------------------- 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 1 -0.003033959 -0.002318472 0.000003893 2 6 0.000706258 -0.001028617 -0.000477183 3 1 0.000936521 -0.000041426 -0.003766643 4 1 0.002885413 -0.002643751 0.001168295 5 6 -0.004534633 -0.001452257 0.001258761 6 1 0.000002480 -0.000486749 0.003278683 7 6 0.000415663 0.000856244 0.000329117 8 1 0.000511183 0.003060967 0.001412453 9 1 0.000867807 0.000936344 -0.003549084 10 6 0.001411308 -0.000019895 -0.005792799 11 1 -0.000920454 -0.002791252 -0.000848211 12 6 -0.001104476 0.000601755 0.000013080 13 1 -0.000076969 0.003685900 0.001291740 14 1 0.000228864 0.000641428 -0.004021830 15 1 -0.003831342 -0.000725522 0.000318083 16 8 0.006859866 -0.009285064 -0.011235858 17 8 -0.004744838 0.005203664 0.017354957 18 1 0.006717933 0.007820760 -0.005717899 19 8 0.013689881 0.009750581 0.004128097 20 8 -0.016986503 -0.011764641 0.004852347 ------------------------------------------------------------------- Cartesian Forces: Max 0.017354957 RMS 0.005327955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021170550 RMS 0.003918276 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00282 0.00405 0.00411 0.00435 0.00456 Eigenvalues --- 0.00638 0.01193 0.03295 0.03919 0.03957 Eigenvalues --- 0.04787 0.04911 0.04998 0.05572 0.05644 Eigenvalues --- 0.05684 0.05765 0.07783 0.07803 0.08763 Eigenvalues --- 0.12513 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16719 0.16721 Eigenvalues --- 0.19226 0.19415 0.22002 0.25000 0.25000 Eigenvalues --- 0.28821 0.29678 0.29717 0.30038 0.33852 Eigenvalues --- 0.34040 0.34074 0.34120 0.34135 0.34149 Eigenvalues --- 0.34248 0.34334 0.34335 0.34343 0.34610 Eigenvalues --- 0.36348 0.39905 0.52649 0.61351 RFO step: Lambda=-3.73620654D-03 EMin= 2.81570812D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03952498 RMS(Int)= 0.00133637 Iteration 2 RMS(Cart)= 0.00123992 RMS(Int)= 0.00000978 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000976 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06914 -0.00378 0.00000 -0.01092 -0.01092 2.05822 R2 2.07205 -0.00382 0.00000 -0.01109 -0.01109 2.06096 R3 2.06771 -0.00405 0.00000 -0.01168 -0.01168 2.05603 R4 2.88610 -0.00683 0.00000 -0.02274 -0.02274 2.86336 R5 2.07263 -0.00325 0.00000 -0.00944 -0.00944 2.06320 R6 2.90379 -0.00729 0.00000 -0.02497 -0.02497 2.87881 R7 2.71683 -0.00955 0.00000 -0.02372 -0.02372 2.69311 R8 2.07103 -0.00340 0.00000 -0.00984 -0.00984 2.06119 R9 2.07580 -0.00376 0.00000 -0.01098 -0.01098 2.06482 R10 2.88531 -0.00744 0.00000 -0.02472 -0.02472 2.86060 R11 2.06755 -0.00300 0.00000 -0.00865 -0.00865 2.05890 R12 2.87888 -0.00678 0.00000 -0.02230 -0.02230 2.85658 R13 2.79614 -0.00962 0.00000 -0.02749 -0.02749 2.76865 R14 2.07080 -0.00385 0.00000 -0.01115 -0.01115 2.05965 R15 2.07128 -0.00405 0.00000 -0.01174 -0.01174 2.05954 R16 2.06768 -0.00387 0.00000 -0.01116 -0.01116 2.05652 R17 2.76841 -0.01755 0.00000 -0.04778 -0.04778 2.72063 R18 1.83983 -0.01177 0.00000 -0.02220 -0.02220 1.81763 R19 2.49887 -0.02117 0.00000 -0.03430 -0.03430 2.46457 A1 1.89348 0.00056 0.00000 0.00243 0.00242 1.89590 A2 1.88545 0.00051 0.00000 0.00344 0.00343 1.88889 A3 1.92644 -0.00053 0.00000 -0.00360 -0.00361 1.92283 A4 1.89416 0.00067 0.00000 0.00475 0.00474 1.89890 A5 1.93889 -0.00075 0.00000 -0.00478 -0.00479 1.93410 A6 1.92413 -0.00038 0.00000 -0.00181 -0.00181 1.92232 A7 1.91913 0.00024 0.00000 0.00109 0.00105 1.92018 A8 1.99667 -0.00139 0.00000 -0.00953 -0.00954 1.98713 A9 1.81464 0.00115 0.00000 0.00561 0.00558 1.82022 A10 1.92276 0.00042 0.00000 -0.00020 -0.00021 1.92255 A11 1.87848 0.00016 0.00000 0.00831 0.00830 1.88678 A12 1.92625 -0.00046 0.00000 -0.00395 -0.00394 1.92231 A13 1.89332 0.00075 0.00000 0.00377 0.00377 1.89710 A14 1.89795 0.00065 0.00000 0.00124 0.00121 1.89916 A15 2.01615 -0.00241 0.00000 -0.01234 -0.01236 2.00380 A16 1.87215 -0.00019 0.00000 0.00480 0.00479 1.87694 A17 1.89824 0.00072 0.00000 0.00322 0.00322 1.90147 A18 1.88109 0.00060 0.00000 0.00045 0.00042 1.88152 A19 1.95853 0.00003 0.00000 -0.00182 -0.00181 1.95672 A20 1.98571 -0.00071 0.00000 -0.00535 -0.00536 1.98036 A21 1.84903 -0.00001 0.00000 -0.00119 -0.00119 1.84784 A22 1.92720 0.00032 0.00000 0.00244 0.00243 1.92963 A23 1.83575 0.00011 0.00000 0.00511 0.00511 1.84086 A24 1.89874 0.00033 0.00000 0.00163 0.00162 1.90036 A25 1.93522 -0.00074 0.00000 -0.00471 -0.00472 1.93050 A26 1.91736 -0.00046 0.00000 -0.00286 -0.00287 1.91449 A27 1.92443 -0.00050 0.00000 -0.00282 -0.00283 1.92161 A28 1.89315 0.00056 0.00000 0.00297 0.00296 1.89612 A29 1.90069 0.00065 0.00000 0.00405 0.00404 1.90474 A30 1.89214 0.00054 0.00000 0.00370 0.00370 1.89584 A31 1.86665 -0.00256 0.00000 -0.01009 -0.01009 1.85657 A32 1.73747 -0.00053 0.00000 -0.00326 -0.00326 1.73421 A33 1.95481 -0.00378 0.00000 -0.01490 -0.01490 1.93992 D1 -1.05225 0.00032 0.00000 0.00479 0.00480 -1.04745 D2 1.12198 0.00002 0.00000 -0.00179 -0.00178 1.12020 D3 -3.05911 -0.00056 0.00000 -0.00817 -0.00818 -3.06729 D4 3.12980 0.00047 0.00000 0.00727 0.00727 3.13707 D5 -0.97916 0.00017 0.00000 0.00069 0.00069 -0.97847 D6 1.12294 -0.00041 0.00000 -0.00569 -0.00571 1.11724 D7 1.02935 0.00038 0.00000 0.00563 0.00564 1.03499 D8 -3.07961 0.00007 0.00000 -0.00095 -0.00094 -3.08055 D9 -0.97750 -0.00050 0.00000 -0.00733 -0.00734 -0.98484 D10 2.99725 0.00051 0.00000 0.01435 0.01436 3.01161 D11 0.96652 -0.00003 0.00000 0.00593 0.00594 0.97245 D12 -1.15029 0.00035 0.00000 0.01288 0.01288 -1.13741 D13 -1.11364 0.00011 0.00000 0.00843 0.00844 -1.10520 D14 3.13882 -0.00043 0.00000 0.00000 0.00001 3.13883 D15 1.02201 -0.00005 0.00000 0.00696 0.00696 1.02897 D16 0.95835 0.00027 0.00000 0.01611 0.01610 0.97445 D17 -1.07238 -0.00027 0.00000 0.00768 0.00767 -1.06471 D18 3.09400 0.00011 0.00000 0.01463 0.01462 3.10862 D19 2.89638 0.00079 0.00000 0.01155 0.01157 2.90795 D20 0.86092 -0.00010 0.00000 0.00397 0.00395 0.86487 D21 -1.23788 -0.00043 0.00000 0.00142 0.00142 -1.23647 D22 0.91982 0.00003 0.00000 0.00018 0.00018 0.92000 D23 3.12382 -0.00010 0.00000 -0.00245 -0.00244 3.12138 D24 -1.07435 -0.00011 0.00000 -0.00431 -0.00430 -1.07865 D25 3.05285 -0.00012 0.00000 -0.00103 -0.00104 3.05181 D26 -1.02634 -0.00025 0.00000 -0.00366 -0.00366 -1.03000 D27 1.05868 -0.00026 0.00000 -0.00552 -0.00552 1.05316 D28 -1.20605 0.00035 0.00000 0.00655 0.00654 -1.19951 D29 0.99795 0.00022 0.00000 0.00392 0.00392 1.00186 D30 3.08297 0.00021 0.00000 0.00206 0.00206 3.08503 D31 0.96135 -0.00002 0.00000 -0.00047 -0.00046 0.96089 D32 -1.13104 0.00005 0.00000 0.00068 0.00068 -1.13036 D33 3.06780 -0.00001 0.00000 -0.00034 -0.00034 3.06747 D34 -3.10146 -0.00028 0.00000 -0.00518 -0.00518 -3.10664 D35 1.08934 -0.00021 0.00000 -0.00404 -0.00404 1.08529 D36 -0.99501 -0.00027 0.00000 -0.00505 -0.00506 -1.00006 D37 -1.09521 0.00021 0.00000 0.00322 0.00323 -1.09198 D38 3.09559 0.00028 0.00000 0.00437 0.00437 3.09995 D39 1.01124 0.00022 0.00000 0.00335 0.00335 1.01460 D40 2.81189 0.00034 0.00000 0.01028 0.01028 2.82217 D41 0.73480 0.00025 0.00000 0.01047 0.01047 0.74527 D42 -1.33004 -0.00034 0.00000 0.00410 0.00409 -1.32595 D43 2.44677 -0.00098 0.00000 -0.12087 -0.12087 2.32590 Item Value Threshold Converged? Maximum Force 0.021171 0.000450 NO RMS Force 0.003918 0.000300 NO Maximum Displacement 0.238671 0.001800 NO RMS Displacement 0.039486 0.001200 NO Predicted change in Energy=-1.917082D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.287189 2.293406 0.684493 2 6 0 -1.237330 1.765238 0.751913 3 1 0 -1.458116 1.578295 1.803457 4 1 0 -2.013262 2.406733 0.339406 5 6 0 -1.168527 0.465117 -0.023234 6 1 0 -0.951636 0.667476 -1.073962 7 6 0 -0.164085 -0.533813 0.537108 8 1 0 -0.276708 -1.478996 0.004527 9 1 0 -0.399177 -0.718012 1.588154 10 6 0 1.282006 -0.093573 0.456570 11 1 0 1.435861 0.891564 0.895767 12 6 0 2.249623 -1.094433 1.045675 13 1 0 2.120239 -2.072104 0.581627 14 1 0 2.071634 -1.190851 2.116574 15 1 0 3.273653 -0.759523 0.892341 16 8 0 -2.488349 -0.065692 0.062271 17 8 0 -2.564111 -1.123747 -0.911127 18 1 0 -2.976967 -1.804093 -0.370915 19 8 0 1.573813 0.064749 -0.970424 20 8 0 2.638861 0.794551 -1.154777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089162 0.000000 3 H 1.770462 1.090614 0.000000 4 H 1.763875 1.088002 1.771424 0.000000 5 C 2.149482 1.515224 2.158664 2.148245 0.000000 6 H 2.485417 2.149540 3.060335 2.479853 1.091796 7 C 2.833733 2.546298 2.781934 3.479275 1.523401 8 H 3.833207 3.465030 3.738837 4.269269 2.139086 9 H 3.146074 2.751060 2.537860 3.732114 2.142024 10 C 2.865657 3.144751 3.481023 4.138122 2.558801 11 H 2.231300 2.816017 3.109760 3.808113 2.794505 12 C 4.247744 4.519166 4.633038 5.561401 3.906216 13 H 4.986378 5.101711 5.255749 6.099547 4.197538 14 H 4.444654 4.642198 4.497260 5.726021 4.221333 15 H 4.695015 5.171373 5.355853 6.187276 4.697977 16 O 3.285972 2.322275 2.606876 2.532864 1.425131 17 O 4.405373 3.587797 3.986631 3.785705 2.293577 18 H 5.013810 4.126404 4.298297 4.377710 2.922439 19 O 3.342004 3.709533 4.379250 4.479693 2.928804 20 O 3.767127 4.427478 5.113768 5.145286 3.985615 6 7 8 9 10 6 H 0.000000 7 C 2.158444 0.000000 8 H 2.495197 1.090732 0.000000 9 H 3.051500 1.092655 1.761241 0.000000 10 C 2.812629 1.513762 2.133853 2.120562 0.000000 11 H 3.103254 2.172593 3.057246 2.537223 1.089523 12 C 4.224364 2.529609 2.759390 2.729857 1.511638 13 H 4.436517 2.754351 2.535779 3.032180 2.152407 14 H 4.772113 2.815110 3.171510 2.570547 2.140828 15 H 4.873986 3.463405 3.729735 3.738390 2.144771 16 O 2.046961 2.418018 2.625284 2.668048 3.791019 17 O 2.415590 2.864530 2.489344 3.331361 4.210044 18 H 3.271834 3.217207 2.745549 3.415044 4.663632 19 O 2.598441 2.377229 2.599637 3.324414 1.465104 20 O 3.593654 3.533204 3.874732 4.363622 2.286101 11 12 13 14 15 11 H 0.000000 12 C 2.151480 0.000000 13 H 3.057839 1.089918 0.000000 14 H 2.496203 1.089863 1.770602 0.000000 15 H 2.470542 1.088261 1.774761 1.769079 0.000000 16 O 4.124376 4.947098 5.053167 5.126362 5.862686 17 O 4.829712 5.196342 5.007078 5.537292 6.120837 18 H 5.323917 5.461464 5.192366 5.661452 6.461980 19 O 2.045806 2.421793 2.696958 3.369557 2.653069 20 O 2.379359 2.926048 3.391427 3.868502 2.647413 16 17 18 19 20 16 O 0.000000 17 O 1.439696 0.000000 18 H 1.856996 0.961847 0.000000 19 O 4.193404 4.305631 4.955964 0.000000 20 O 5.339430 5.550690 6.237380 1.304195 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 1 0 -0.278538 2.283539 0.704373 2 6 0 -1.229033 1.755525 0.767890 3 1 0 -1.448366 1.558091 1.817819 4 1 0 -2.005040 2.401842 0.363123 5 6 0 -1.162552 0.463292 -0.020538 6 1 0 -0.947099 0.676136 -1.069488 7 6 0 -0.158117 -0.542140 0.528071 8 1 0 -0.272381 -1.481763 -0.013915 9 1 0 -0.391755 -0.736812 1.577552 10 6 0 1.288230 -0.102338 0.449777 11 1 0 1.443615 0.878152 0.898726 12 6 0 2.255881 -1.109960 1.027184 13 1 0 2.124934 -2.082752 0.553423 14 1 0 2.079453 -1.217107 2.097321 15 1 0 3.279964 -0.774382 0.875679 16 8 0 -2.482701 -0.067233 0.061608 17 8 0 -2.560878 -1.115273 -0.922376 18 1 0 -2.973494 -1.800723 -0.388470 19 8 0 1.577982 0.070233 -0.975984 20 8 0 2.643379 0.800962 -1.154554 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4702740 0.8443235 0.8092040 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 493.3350607462 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 = 493.3232783866 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.22D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005996 -0.000489 0.000991 Ang= -0.70 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -497.864610641 A.U. after 17 cycles NFock= 17 Conv=0.61D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 1 -0.000471612 0.000410364 0.000152688 2 6 0.000994289 0.000738511 -0.000239769 3 1 0.000001600 0.000064028 0.000064768 4 1 0.000042969 0.000181842 0.000159244 5 6 -0.002761005 0.000634464 0.002662628 6 1 -0.000051604 0.000007384 -0.000224294 7 6 0.000235698 0.000080556 0.001028934 8 1 0.000509527 -0.000072860 0.000119705 9 1 -0.000367503 -0.000060160 -0.000043221 10 6 -0.000495556 -0.001427416 -0.003219622 11 1 -0.000066035 -0.000172559 0.000164327 12 6 0.000562443 0.000090863 0.000632574 13 1 0.000033089 -0.000074252 0.000043000 14 1 0.000143613 -0.000094326 -0.000070184 15 1 0.000144137 -0.000256643 0.000183334 16 8 0.002689359 -0.002361184 -0.006504665 17 8 -0.003292550 0.002277960 0.005885824 18 1 0.000455452 -0.001337721 -0.002099475 19 8 0.004565787 0.003514953 0.002693202 20 8 -0.002872096 -0.002143804 -0.001389000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006504665 RMS 0.001824857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006438172 RMS 0.001145444 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.89D-03 DEPred=-1.92D-03 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 5.0454D-01 4.8555D-01 Trust test= 9.88D-01 RLast= 1.62D-01 DXMaxT set to 4.86D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00282 0.00405 0.00411 0.00434 0.00456 Eigenvalues --- 0.00638 0.01195 0.03367 0.03941 0.04012 Eigenvalues --- 0.04816 0.04983 0.05058 0.05616 0.05685 Eigenvalues --- 0.05712 0.05796 0.07709 0.07735 0.08637 Eigenvalues --- 0.12416 0.15628 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16136 0.16638 0.16669 Eigenvalues --- 0.19181 0.19335 0.22120 0.23805 0.25060 Eigenvalues --- 0.29011 0.29690 0.29918 0.31177 0.33873 Eigenvalues --- 0.34034 0.34081 0.34127 0.34142 0.34182 Eigenvalues --- 0.34273 0.34334 0.34337 0.34396 0.35184 Eigenvalues --- 0.36914 0.41376 0.52692 0.58699 RFO step: Lambda=-5.93548479D-04 EMin= 2.82095356D-03 Quartic linear search produced a step of -0.00393. Iteration 1 RMS(Cart)= 0.01556778 RMS(Int)= 0.00103935 Iteration 2 RMS(Cart)= 0.00100226 RMS(Int)= 0.00000741 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000719 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05822 -0.00022 0.00004 -0.00231 -0.00227 2.05595 R2 2.06096 0.00005 0.00004 -0.00155 -0.00150 2.05946 R3 2.05603 0.00002 0.00005 -0.00174 -0.00169 2.05433 R4 2.86336 0.00124 0.00009 0.00068 0.00077 2.86413 R5 2.06320 0.00021 0.00004 -0.00084 -0.00080 2.06239 R6 2.87881 0.00204 0.00010 0.00319 0.00329 2.88210 R7 2.69311 0.00050 0.00009 -0.00237 -0.00228 2.69083 R8 2.06119 -0.00005 0.00004 -0.00164 -0.00160 2.05958 R9 2.06482 0.00005 0.00004 -0.00154 -0.00149 2.06332 R10 2.86060 0.00181 0.00010 0.00227 0.00236 2.86296 R11 2.05890 -0.00010 0.00003 -0.00161 -0.00157 2.05732 R12 2.85658 0.00110 0.00009 0.00021 0.00030 2.85688 R13 2.76865 -0.00078 0.00011 -0.00645 -0.00634 2.76230 R14 2.05965 0.00005 0.00004 -0.00157 -0.00153 2.05812 R15 2.05954 -0.00008 0.00005 -0.00204 -0.00199 2.05755 R16 2.05652 0.00003 0.00004 -0.00162 -0.00157 2.05494 R17 2.72063 -0.00310 0.00019 -0.01577 -0.01558 2.70505 R18 1.81763 -0.00043 0.00009 -0.00420 -0.00411 1.81351 R19 2.46457 -0.00335 0.00013 -0.01066 -0.01053 2.45404 A1 1.89590 -0.00028 -0.00001 -0.00055 -0.00056 1.89534 A2 1.88889 -0.00048 -0.00001 -0.00245 -0.00246 1.88643 A3 1.92283 0.00077 0.00001 0.00463 0.00464 1.92747 A4 1.89890 -0.00015 -0.00002 -0.00102 -0.00104 1.89786 A5 1.93410 -0.00007 0.00002 -0.00115 -0.00113 1.93296 A6 1.92232 0.00018 0.00001 0.00043 0.00043 1.92276 A7 1.92018 -0.00007 0.00000 -0.00372 -0.00373 1.91645 A8 1.98713 -0.00021 0.00004 -0.00043 -0.00042 1.98670 A9 1.82022 0.00019 -0.00002 0.00542 0.00538 1.82560 A10 1.92255 -0.00006 0.00000 -0.00304 -0.00305 1.91950 A11 1.88678 -0.00040 -0.00003 -0.00416 -0.00418 1.88260 A12 1.92231 0.00055 0.00002 0.00619 0.00620 1.92851 A13 1.89710 -0.00006 -0.00001 0.00138 0.00137 1.89847 A14 1.89916 -0.00072 0.00000 -0.00257 -0.00259 1.89657 A15 2.00380 0.00154 0.00005 0.00585 0.00590 2.00969 A16 1.87694 0.00019 -0.00002 -0.00126 -0.00128 1.87567 A17 1.90147 -0.00094 -0.00001 -0.00604 -0.00606 1.89541 A18 1.88152 -0.00007 0.00000 0.00224 0.00224 1.88375 A19 1.95672 -0.00019 0.00001 -0.00424 -0.00425 1.95247 A20 1.98036 -0.00017 0.00002 -0.00042 -0.00042 1.97993 A21 1.84784 0.00072 0.00000 0.00761 0.00761 1.85545 A22 1.92963 -0.00003 -0.00001 -0.00406 -0.00408 1.92554 A23 1.84086 -0.00019 -0.00002 -0.00083 -0.00083 1.84002 A24 1.90036 -0.00010 -0.00001 0.00273 0.00271 1.90307 A25 1.93050 -0.00001 0.00002 -0.00091 -0.00090 1.92961 A26 1.91449 0.00014 0.00001 0.00027 0.00028 1.91477 A27 1.92161 0.00046 0.00001 0.00269 0.00270 1.92431 A28 1.89612 -0.00012 -0.00001 -0.00082 -0.00083 1.89529 A29 1.90474 -0.00021 -0.00002 -0.00039 -0.00040 1.90434 A30 1.89584 -0.00027 -0.00001 -0.00090 -0.00092 1.89492 A31 1.85657 0.00644 0.00004 0.02399 0.02403 1.88060 A32 1.73421 0.00451 0.00001 0.02741 0.02742 1.76163 A33 1.93992 0.00464 0.00006 0.01614 0.01620 1.95612 D1 -1.04745 0.00005 -0.00002 0.01197 0.01194 -1.03551 D2 1.12020 -0.00024 0.00001 0.00472 0.00472 1.12492 D3 -3.06729 0.00044 0.00003 0.01563 0.01567 -3.05162 D4 3.13707 -0.00006 -0.00003 0.01037 0.01034 -3.13578 D5 -0.97847 -0.00035 0.00000 0.00312 0.00312 -0.97535 D6 1.11724 0.00033 0.00002 0.01403 0.01406 1.13130 D7 1.03499 0.00005 -0.00002 0.01211 0.01209 1.04708 D8 -3.08055 -0.00023 0.00000 0.00486 0.00487 -3.07568 D9 -0.98484 0.00045 0.00003 0.01578 0.01581 -0.96903 D10 3.01161 0.00025 -0.00006 0.00546 0.00540 3.01701 D11 0.97245 0.00045 -0.00002 0.00761 0.00759 0.98004 D12 -1.13741 0.00005 -0.00005 0.00269 0.00264 -1.13476 D13 -1.10520 -0.00004 -0.00003 -0.00216 -0.00220 -1.10740 D14 3.13883 0.00016 0.00000 -0.00001 -0.00001 3.13882 D15 1.02897 -0.00024 -0.00003 -0.00493 -0.00495 1.02402 D16 0.97445 -0.00023 -0.00006 -0.00533 -0.00540 0.96905 D17 -1.06471 -0.00003 -0.00003 -0.00318 -0.00321 -1.06792 D18 3.10862 -0.00043 -0.00006 -0.00810 -0.00815 3.10046 D19 2.90795 -0.00021 -0.00005 -0.01071 -0.01078 2.89718 D20 0.86487 -0.00005 -0.00002 -0.00726 -0.00728 0.85759 D21 -1.23647 -0.00005 -0.00001 -0.00466 -0.00465 -1.24112 D22 0.92000 0.00007 0.00000 0.00733 0.00734 0.92734 D23 3.12138 -0.00026 0.00001 -0.00209 -0.00207 3.11931 D24 -1.07865 -0.00002 0.00002 0.00604 0.00607 -1.07257 D25 3.05181 0.00036 0.00000 0.00860 0.00859 3.06040 D26 -1.03000 0.00002 0.00001 -0.00082 -0.00081 -1.03081 D27 1.05316 0.00027 0.00002 0.00731 0.00733 1.06049 D28 -1.19951 0.00004 -0.00003 0.00513 0.00509 -1.19441 D29 1.00186 -0.00029 -0.00002 -0.00429 -0.00431 0.99755 D30 3.08503 -0.00005 -0.00001 0.00384 0.00383 3.08886 D31 0.96089 0.00034 0.00000 0.00578 0.00578 0.96667 D32 -1.13036 0.00041 0.00000 0.00719 0.00719 -1.12317 D33 3.06747 0.00038 0.00000 0.00647 0.00647 3.07393 D34 -3.10664 -0.00007 0.00002 -0.00363 -0.00360 -3.11025 D35 1.08529 0.00000 0.00002 -0.00222 -0.00220 1.08310 D36 -1.00006 -0.00004 0.00002 -0.00294 -0.00292 -1.00298 D37 -1.09198 -0.00038 -0.00001 -0.00531 -0.00532 -1.09731 D38 3.09995 -0.00031 -0.00002 -0.00390 -0.00392 3.09604 D39 1.01460 -0.00034 -0.00001 -0.00462 -0.00464 1.00996 D40 2.82217 0.00003 -0.00004 0.00960 0.00955 2.83172 D41 0.74527 0.00000 -0.00004 0.01123 0.01119 0.75646 D42 -1.32595 0.00019 -0.00002 0.01506 0.01506 -1.31089 D43 2.32590 -0.00045 0.00048 -0.10838 -0.10790 2.21800 Item Value Threshold Converged? Maximum Force 0.006438 0.000450 NO RMS Force 0.001145 0.000300 NO Maximum Displacement 0.100427 0.001800 NO RMS Displacement 0.015514 0.001200 NO Predicted change in Energy=-3.013821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.294683 2.303731 0.676360 2 6 0 -1.239654 1.769837 0.751516 3 1 0 -1.451056 1.584046 1.804368 4 1 0 -2.020834 2.407710 0.345714 5 6 0 -1.174597 0.467530 -0.021076 6 1 0 -0.956576 0.670906 -1.070933 7 6 0 -0.165103 -0.530236 0.536994 8 1 0 -0.275029 -1.475135 0.005086 9 1 0 -0.400900 -0.715752 1.586828 10 6 0 1.283635 -0.094837 0.454221 11 1 0 1.438296 0.886305 0.899960 12 6 0 2.247840 -1.098055 1.045311 13 1 0 2.117827 -2.073857 0.579409 14 1 0 2.065649 -1.196688 2.114227 15 1 0 3.273066 -0.766894 0.897848 16 8 0 -2.494100 -0.062061 0.056419 17 8 0 -2.601135 -1.110517 -0.912256 18 1 0 -2.923823 -1.830653 -0.366141 19 8 0 1.581420 0.072496 -0.967058 20 8 0 2.649991 0.784415 -1.161353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087963 0.000000 3 H 1.768488 1.089819 0.000000 4 H 1.760607 1.087106 1.769390 0.000000 5 C 2.152278 1.515630 2.157611 2.148244 0.000000 6 H 2.481382 2.146883 3.057073 2.481134 1.091372 7 C 2.840349 2.547747 2.780305 3.480209 1.525142 8 H 3.838075 3.466626 3.738855 4.270872 2.140994 9 H 3.155552 2.753072 2.537561 3.731028 2.141056 10 C 2.879855 3.151568 3.481390 4.146569 2.566139 11 H 2.249958 2.823842 3.106952 3.819352 2.801944 12 C 4.262945 4.524791 4.631594 5.567891 3.911690 13 H 4.999288 5.106494 5.255254 6.104717 4.202295 14 H 4.459996 4.645673 4.493963 5.728758 4.222362 15 H 4.712391 5.178906 5.354066 6.197447 4.706372 16 O 3.289185 2.326509 2.617811 2.531293 1.423925 17 O 4.415938 3.594190 3.995422 3.781159 2.306392 18 H 5.009223 4.129056 4.305847 4.391565 2.908695 19 O 3.346490 3.713883 4.377384 4.489191 2.940504 20 O 3.789013 4.445163 5.123817 5.169425 4.003514 6 7 8 9 10 6 H 0.000000 7 C 2.157452 0.000000 8 H 2.495558 1.089883 0.000000 9 H 3.048818 1.091864 1.759095 0.000000 10 C 2.816203 1.515013 2.129877 2.122732 0.000000 11 H 3.109056 2.170074 3.051669 2.533972 1.088689 12 C 4.228001 2.530435 2.754837 2.730425 1.511795 13 H 4.439516 2.756145 2.532603 3.033699 2.151294 14 H 4.771477 2.812130 3.163034 2.567744 2.140384 15 H 4.881930 3.465145 3.726608 3.738360 2.146230 16 O 2.042582 2.423710 2.631290 2.674127 3.798763 17 O 2.429654 2.893321 2.526901 3.352953 4.241497 18 H 3.259538 3.180766 2.698205 3.379680 4.624797 19 O 2.609657 2.382394 2.605116 3.327651 1.461748 20 O 3.609486 3.540826 3.875808 4.371606 2.291308 11 12 13 14 15 11 H 0.000000 12 C 2.148062 0.000000 13 H 3.054026 1.089109 0.000000 14 H 2.491360 1.088809 1.768562 0.000000 15 H 2.469707 1.087428 1.773170 1.766963 0.000000 16 O 4.132155 4.953503 5.058727 5.129646 5.870690 17 O 4.856792 5.229224 5.041992 5.562903 6.156362 18 H 5.292727 5.410637 5.135314 5.607938 6.413321 19 O 2.041697 2.421555 2.699282 3.367435 2.654075 20 O 2.393240 2.928273 3.388682 3.872422 2.652374 16 17 18 19 20 16 O 0.000000 17 O 1.431449 0.000000 18 H 1.868458 0.959669 0.000000 19 O 4.204221 4.346986 4.927504 0.000000 20 O 5.353613 5.588125 6.207926 1.298624 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 1 0 -0.286221 2.289006 0.706408 2 6 0 -1.230754 1.753546 0.775709 3 1 0 -1.440183 1.552829 1.826213 4 1 0 -2.013014 2.396604 0.380305 5 6 0 -1.166326 0.462281 -0.015251 6 1 0 -0.950282 0.680542 -1.062524 7 6 0 -0.155277 -0.542641 0.526938 8 1 0 -0.265609 -1.480026 -0.018023 9 1 0 -0.389108 -0.743055 1.574471 10 6 0 1.293064 -0.105262 0.447745 11 1 0 1.447958 0.869601 0.906977 12 6 0 2.258885 -1.116127 1.022954 13 1 0 2.128601 -2.085352 0.543593 14 1 0 2.078645 -1.229904 2.090696 15 1 0 3.283660 -0.782316 0.878358 16 8 0 -2.485388 -0.069131 0.057109 17 8 0 -2.593544 -1.103913 -0.926037 18 1 0 -2.914854 -1.831855 -0.389544 19 8 0 1.588234 0.082235 -0.971560 20 8 0 2.656055 0.797452 -1.157700 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4720321 0.8376682 0.8034895 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 492.8556773169 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 = 492.8438735182 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.28D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002075 -0.000229 0.000485 Ang= -0.25 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -497.864924310 A.U. after 15 cycles NFock= 15 Conv=0.90D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 0.000495236 0.000183806 -0.000128892 2 6 -0.000204565 -0.000338752 0.000136274 3 1 -0.000157335 0.000096116 0.000667169 4 1 -0.000509990 0.000372187 -0.000154524 5 6 -0.000079964 -0.000088008 -0.000513938 6 1 0.000363183 0.000049312 -0.000629934 7 6 -0.000218404 0.000198236 -0.000166181 8 1 -0.000099245 -0.000764630 -0.000442728 9 1 0.000060956 -0.000126282 0.000545395 10 6 0.000446817 0.000464475 -0.000634047 11 1 0.000022096 0.000687691 0.000542967 12 6 0.000096374 -0.000173171 0.000214713 13 1 0.000048517 -0.000653148 -0.000211125 14 1 -0.000038741 -0.000095632 0.000576803 15 1 0.000531804 0.000103750 -0.000073132 16 8 -0.000667505 -0.001034679 -0.000872536 17 8 0.000651705 0.002710332 -0.000004377 18 1 -0.000263948 -0.001380260 0.001224602 19 8 -0.001216492 -0.000679746 -0.000126627 20 8 0.000739501 0.000468403 0.000050118 ------------------------------------------------------------------- Cartesian Forces: Max 0.002710332 RMS 0.000611557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001829747 RMS 0.000418904 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.14D-04 DEPred=-3.01D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 8.1659D-01 3.8581D-01 Trust test= 1.04D+00 RLast= 1.29D-01 DXMaxT set to 4.86D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00282 0.00333 0.00408 0.00411 0.00456 Eigenvalues --- 0.00638 0.01202 0.03337 0.03965 0.04058 Eigenvalues --- 0.04806 0.04940 0.05108 0.05611 0.05680 Eigenvalues --- 0.05692 0.05789 0.07695 0.07713 0.08687 Eigenvalues --- 0.12518 0.15827 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16033 0.16287 0.16691 0.17035 Eigenvalues --- 0.19305 0.19566 0.22054 0.24802 0.25605 Eigenvalues --- 0.28884 0.29687 0.29912 0.30397 0.33871 Eigenvalues --- 0.34043 0.34083 0.34128 0.34143 0.34215 Eigenvalues --- 0.34279 0.34334 0.34335 0.34777 0.36391 Eigenvalues --- 0.36935 0.41184 0.54246 0.61006 RFO step: Lambda=-1.62050315D-04 EMin= 2.81802183D-03 Quartic linear search produced a step of 0.05941. Iteration 1 RMS(Cart)= 0.03139329 RMS(Int)= 0.00279807 Iteration 2 RMS(Cart)= 0.00259584 RMS(Int)= 0.00000879 Iteration 3 RMS(Cart)= 0.00001384 RMS(Int)= 0.00000083 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05595 0.00053 -0.00013 0.00089 0.00075 2.05670 R2 2.05946 0.00066 -0.00009 0.00143 0.00134 2.06080 R3 2.05433 0.00064 -0.00010 0.00131 0.00121 2.05555 R4 2.86413 0.00055 0.00005 0.00147 0.00151 2.86564 R5 2.06239 0.00069 -0.00005 0.00170 0.00165 2.06405 R6 2.88210 0.00072 0.00020 0.00257 0.00276 2.88486 R7 2.69083 0.00017 -0.00014 -0.00064 -0.00077 2.69005 R8 2.05958 0.00089 -0.00010 0.00215 0.00205 2.06163 R9 2.06332 0.00053 -0.00009 0.00106 0.00097 2.06430 R10 2.86296 0.00062 0.00014 0.00195 0.00209 2.86505 R11 2.05732 0.00084 -0.00009 0.00203 0.00194 2.05927 R12 2.85688 0.00115 0.00002 0.00345 0.00346 2.86034 R13 2.76230 -0.00005 -0.00038 -0.00210 -0.00248 2.75983 R14 2.05812 0.00067 -0.00009 0.00145 0.00136 2.05948 R15 2.05755 0.00058 -0.00012 0.00108 0.00096 2.05851 R16 2.05494 0.00054 -0.00009 0.00105 0.00095 2.05590 R17 2.70505 -0.00183 -0.00093 -0.00954 -0.01046 2.69459 R18 1.81351 0.00182 -0.00024 0.00223 0.00198 1.81549 R19 2.45404 0.00086 -0.00063 -0.00148 -0.00211 2.45194 A1 1.89534 -0.00003 -0.00003 -0.00002 -0.00006 1.89529 A2 1.88643 0.00006 -0.00015 -0.00034 -0.00048 1.88594 A3 1.92747 -0.00023 0.00028 -0.00082 -0.00054 1.92693 A4 1.89786 -0.00017 -0.00006 -0.00102 -0.00109 1.89677 A5 1.93296 0.00033 -0.00007 0.00199 0.00192 1.93489 A6 1.92276 0.00003 0.00003 0.00015 0.00017 1.92293 A7 1.91645 0.00005 -0.00022 0.00111 0.00089 1.91734 A8 1.98670 0.00028 -0.00003 0.00030 0.00028 1.98698 A9 1.82560 -0.00026 0.00032 -0.00133 -0.00101 1.82459 A10 1.91950 -0.00017 -0.00018 -0.00125 -0.00143 1.91807 A11 1.88260 0.00023 -0.00025 0.00230 0.00205 1.88465 A12 1.92851 -0.00013 0.00037 -0.00098 -0.00061 1.92789 A13 1.89847 -0.00010 0.00008 0.00002 0.00011 1.89858 A14 1.89657 0.00010 -0.00015 0.00069 0.00054 1.89711 A15 2.00969 0.00018 0.00035 0.00172 0.00207 2.01176 A16 1.87567 0.00003 -0.00008 -0.00020 -0.00028 1.87539 A17 1.89541 0.00000 -0.00036 -0.00091 -0.00127 1.89414 A18 1.88375 -0.00022 0.00013 -0.00144 -0.00131 1.88244 A19 1.95247 0.00001 -0.00025 -0.00130 -0.00156 1.95092 A20 1.97993 0.00008 -0.00003 -0.00050 -0.00053 1.97941 A21 1.85545 -0.00036 0.00045 -0.00135 -0.00090 1.85456 A22 1.92554 -0.00009 -0.00024 -0.00068 -0.00093 1.92461 A23 1.84002 0.00015 -0.00005 0.00244 0.00239 1.84242 A24 1.90307 0.00021 0.00016 0.00171 0.00187 1.90494 A25 1.92961 0.00020 -0.00005 0.00107 0.00102 1.93063 A26 1.91477 0.00006 0.00002 0.00043 0.00045 1.91522 A27 1.92431 0.00002 0.00016 0.00048 0.00064 1.92495 A28 1.89529 -0.00011 -0.00005 -0.00058 -0.00063 1.89466 A29 1.90434 -0.00013 -0.00002 -0.00088 -0.00090 1.90344 A30 1.89492 -0.00006 -0.00005 -0.00058 -0.00064 1.89428 A31 1.88060 -0.00059 0.00143 0.00184 0.00327 1.88387 A32 1.76163 -0.00027 0.00163 0.00341 0.00504 1.76667 A33 1.95612 -0.00044 0.00096 0.00084 0.00181 1.95793 D1 -1.03551 0.00009 0.00071 0.00754 0.00825 -1.02726 D2 1.12492 0.00011 0.00028 0.00699 0.00727 1.13218 D3 -3.05162 -0.00007 0.00093 0.00506 0.00599 -3.04563 D4 -3.13578 0.00006 0.00061 0.00681 0.00742 -3.12836 D5 -0.97535 0.00008 0.00019 0.00625 0.00644 -0.96892 D6 1.13130 -0.00010 0.00084 0.00433 0.00516 1.13646 D7 1.04708 0.00004 0.00072 0.00670 0.00742 1.05450 D8 -3.07568 0.00006 0.00029 0.00615 0.00644 -3.06924 D9 -0.96903 -0.00012 0.00094 0.00422 0.00516 -0.96387 D10 3.01701 -0.00011 0.00032 0.00577 0.00609 3.02310 D11 0.98004 -0.00015 0.00045 0.00562 0.00607 0.98611 D12 -1.13476 -0.00007 0.00016 0.00580 0.00596 -1.12880 D13 -1.10740 0.00003 -0.00013 0.00649 0.00636 -1.10104 D14 3.13882 0.00000 0.00000 0.00634 0.00634 -3.13803 D15 1.02402 0.00008 -0.00029 0.00652 0.00623 1.03024 D16 0.96905 0.00012 -0.00032 0.00794 0.00762 0.97667 D17 -1.06792 0.00009 -0.00019 0.00779 0.00760 -1.06032 D18 3.10046 0.00017 -0.00048 0.00797 0.00748 3.10795 D19 2.89718 0.00006 -0.00064 0.00706 0.00642 2.90360 D20 0.85759 0.00002 -0.00043 0.00539 0.00496 0.86255 D21 -1.24112 0.00017 -0.00028 0.00607 0.00579 -1.23533 D22 0.92734 0.00005 0.00044 0.00450 0.00493 0.93227 D23 3.11931 0.00000 -0.00012 0.00210 0.00198 3.12129 D24 -1.07257 0.00008 0.00036 0.00302 0.00338 -1.06919 D25 3.06040 0.00004 0.00051 0.00502 0.00553 3.06593 D26 -1.03081 0.00000 -0.00005 0.00263 0.00258 -1.02824 D27 1.06049 0.00007 0.00044 0.00355 0.00398 1.06447 D28 -1.19441 -0.00004 0.00030 0.00354 0.00384 -1.19057 D29 0.99755 -0.00009 -0.00026 0.00114 0.00089 0.99844 D30 3.08886 -0.00001 0.00023 0.00206 0.00229 3.09115 D31 0.96667 -0.00008 0.00034 -0.00014 0.00020 0.96687 D32 -1.12317 -0.00011 0.00043 -0.00037 0.00006 -1.12311 D33 3.07393 -0.00009 0.00038 -0.00022 0.00016 3.07410 D34 -3.11025 -0.00007 -0.00021 -0.00283 -0.00304 -3.11329 D35 1.08310 -0.00010 -0.00013 -0.00306 -0.00319 1.07991 D36 -1.00298 -0.00008 -0.00017 -0.00291 -0.00308 -1.00607 D37 -1.09731 0.00018 -0.00032 0.00071 0.00039 -1.09692 D38 3.09604 0.00015 -0.00023 0.00048 0.00025 3.09629 D39 1.00996 0.00017 -0.00028 0.00063 0.00035 1.01031 D40 2.83172 -0.00001 0.00057 0.00517 0.00574 2.83745 D41 0.75646 0.00007 0.00066 0.00611 0.00678 0.76324 D42 -1.31089 -0.00001 0.00089 0.00474 0.00563 -1.30526 D43 2.21800 -0.00066 -0.00641 -0.17479 -0.18120 2.03680 Item Value Threshold Converged? Maximum Force 0.001830 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.272112 0.001800 NO RMS Displacement 0.031663 0.001200 NO Predicted change in Energy=-8.476033D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.296652 2.311882 0.664365 2 6 0 -1.241524 1.778198 0.747587 3 1 0 -1.445342 1.594583 1.803048 4 1 0 -2.025838 2.416819 0.347320 5 6 0 -1.182597 0.475065 -0.025675 6 1 0 -0.964589 0.676905 -1.076740 7 6 0 -0.174900 -0.527691 0.530693 8 1 0 -0.285251 -1.471082 -0.006008 9 1 0 -0.412831 -0.717822 1.579754 10 6 0 1.276648 -0.096721 0.453938 11 1 0 1.432844 0.880732 0.909647 12 6 0 2.236401 -1.108834 1.041792 13 1 0 2.104451 -2.082137 0.569562 14 1 0 2.051312 -1.213920 2.110115 15 1 0 3.264043 -0.781293 0.899429 16 8 0 -2.503484 -0.049263 0.056365 17 8 0 -2.619166 -1.099880 -0.900740 18 1 0 -2.779828 -1.855846 -0.330054 19 8 0 1.576281 0.079867 -0.964482 20 8 0 2.650254 0.782729 -1.154472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088360 0.000000 3 H 1.769352 1.090529 0.000000 4 H 1.761140 1.087749 1.769800 0.000000 5 C 2.152894 1.516431 2.160228 2.149555 0.000000 6 H 2.480069 2.148886 3.060464 2.486262 1.092248 7 C 2.845324 2.549873 2.781538 3.482776 1.526603 8 H 3.841920 3.469897 3.743902 4.274372 2.143153 9 H 3.167103 2.758505 2.542274 3.734522 2.143110 10 C 2.884601 3.153212 3.477045 4.151586 2.569991 11 H 2.258209 2.825589 3.097047 3.825997 2.807120 12 C 4.273185 4.529622 4.630681 5.574872 3.916347 13 H 5.008162 5.111696 5.257451 6.111406 4.206932 14 H 4.475981 4.653174 4.495394 5.736973 4.227581 15 H 4.722450 5.184032 5.351600 6.206092 4.712416 16 O 3.288584 2.325929 2.621602 2.528708 1.423515 17 O 4.414040 3.591409 3.993553 3.778474 2.304327 18 H 4.952272 4.090717 4.270415 4.391242 2.841996 19 O 3.338100 3.708846 4.368500 4.489702 2.940909 20 O 3.785595 4.444629 5.116633 5.176047 4.007441 6 7 8 9 10 6 H 0.000000 7 C 2.158356 0.000000 8 H 2.494357 1.090969 0.000000 9 H 3.050683 1.092378 1.760204 0.000000 10 C 2.822166 1.516120 2.130715 2.123104 0.000000 11 H 3.120091 2.170737 3.053081 2.531983 1.089717 12 C 4.233602 2.532454 2.754603 2.731433 1.513628 13 H 4.443156 2.759213 2.532853 3.036207 2.154183 14 H 4.777753 2.814517 3.162852 2.568929 2.142699 15 H 4.890084 3.467940 3.727347 3.739823 2.148683 16 O 2.044369 2.424084 2.635530 2.671800 3.801279 17 O 2.434249 2.889782 2.526954 3.341666 4.244861 18 H 3.204288 3.048037 2.544791 3.247328 4.490452 19 O 2.612485 2.381451 2.605651 3.326562 1.460438 20 O 3.617227 3.540971 3.875026 4.371514 2.290679 11 12 13 14 15 11 H 0.000000 12 C 2.149777 0.000000 13 H 3.057010 1.089831 0.000000 14 H 2.492227 1.089318 1.769160 0.000000 15 H 2.472999 1.087933 1.773601 1.767383 0.000000 16 O 4.133723 4.955832 5.062511 5.130349 5.874606 17 O 4.859950 5.229727 5.043726 5.558023 6.160702 18 H 5.174198 5.253812 4.971589 5.450359 6.260565 19 O 2.043114 2.423614 2.703057 3.369374 2.657875 20 O 2.398391 2.927945 3.387868 3.873353 2.653566 16 17 18 19 20 16 O 0.000000 17 O 1.425913 0.000000 18 H 1.868001 0.960718 0.000000 19 O 4.207528 4.358628 4.808864 0.000000 20 O 5.359044 5.601373 6.093237 1.297509 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 1 0 -0.291589 2.283592 0.724159 2 6 0 -1.234117 1.743797 0.793370 3 1 0 -1.436262 1.530380 1.843534 4 1 0 -2.021472 2.389823 0.411375 5 6 0 -1.170313 0.462667 -0.015456 6 1 0 -0.954052 0.694241 -1.060736 7 6 0 -0.157900 -0.550691 0.512411 8 1 0 -0.264699 -1.479440 -0.049933 9 1 0 -0.394136 -0.770591 1.556023 10 6 0 1.291741 -0.111587 0.446473 11 1 0 1.444172 0.853632 0.928758 12 6 0 2.256277 -1.135368 1.005591 13 1 0 2.128061 -2.095881 0.506887 14 1 0 2.072538 -1.270559 2.070757 15 1 0 3.282399 -0.799658 0.871536 16 8 0 -2.488893 -0.069348 0.053104 17 8 0 -2.600923 -1.093752 -0.932428 18 1 0 -2.757893 -1.865793 -0.382617 19 8 0 1.589424 0.105188 -0.966776 20 8 0 2.660243 0.817580 -1.138160 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4762342 0.8384413 0.8020821 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 492.9800218354 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 = 492.9681420697 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.36D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006956 0.000365 -0.000677 Ang= -0.80 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -497.864985561 A.U. after 15 cycles NFock= 15 Conv=0.77D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 0.000300757 0.000123286 -0.000057910 2 6 0.000134027 -0.000217353 0.000207975 3 1 -0.000049828 0.000017994 0.000179449 4 1 -0.000217440 0.000028855 -0.000109552 5 6 0.000908784 0.001054549 -0.000125539 6 1 0.000044880 -0.000068759 -0.000011112 7 6 -0.000277111 0.000196301 -0.000043058 8 1 0.000257164 -0.000250319 -0.000244348 9 1 0.000029126 0.000003727 0.000271642 10 6 0.000395990 0.000268922 0.000358861 11 1 -0.000047510 0.000158204 0.000151047 12 6 -0.000132361 -0.000062138 -0.000046022 13 1 0.000009603 -0.000186068 -0.000105537 14 1 -0.000060817 0.000020583 0.000226809 15 1 0.000156661 0.000110431 -0.000087865 16 8 -0.000295569 -0.000265783 -0.000286531 17 8 -0.000384547 0.000444758 -0.000180350 18 1 -0.000414762 -0.001141511 0.000226646 19 8 -0.002010760 -0.001304771 -0.000374810 20 8 0.001653715 0.001069094 0.000050207 ------------------------------------------------------------------- Cartesian Forces: Max 0.002010760 RMS 0.000502360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002002366 RMS 0.000384313 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.13D-05 DEPred=-8.48D-05 R= 7.23D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 8.1659D-01 5.5511D-01 Trust test= 7.23D-01 RLast= 1.85D-01 DXMaxT set to 5.55D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00259 0.00398 0.00410 0.00456 0.00512 Eigenvalues --- 0.00639 0.01204 0.03327 0.03966 0.04054 Eigenvalues --- 0.04817 0.04942 0.05124 0.05599 0.05672 Eigenvalues --- 0.05691 0.05784 0.07672 0.07688 0.08683 Eigenvalues --- 0.12531 0.14978 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16072 0.16176 0.16685 0.16994 Eigenvalues --- 0.19324 0.19567 0.22081 0.22606 0.26959 Eigenvalues --- 0.29058 0.29695 0.30064 0.31395 0.33867 Eigenvalues --- 0.34067 0.34106 0.34131 0.34154 0.34222 Eigenvalues --- 0.34287 0.34334 0.34338 0.34779 0.35065 Eigenvalues --- 0.37693 0.43240 0.53303 0.62248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.27836955D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73551 0.26449 Iteration 1 RMS(Cart)= 0.01439620 RMS(Int)= 0.00010602 Iteration 2 RMS(Cart)= 0.00012177 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05670 0.00033 -0.00020 0.00100 0.00080 2.05750 R2 2.06080 0.00018 -0.00035 0.00091 0.00055 2.06135 R3 2.05555 0.00021 -0.00032 0.00093 0.00061 2.05615 R4 2.86564 0.00007 -0.00040 0.00062 0.00022 2.86586 R5 2.06405 0.00001 -0.00044 0.00066 0.00022 2.06427 R6 2.88486 0.00003 -0.00073 0.00090 0.00017 2.88503 R7 2.69005 0.00136 0.00020 0.00203 0.00224 2.69229 R8 2.06163 0.00031 -0.00054 0.00146 0.00092 2.06255 R9 2.06430 0.00025 -0.00026 0.00091 0.00066 2.06495 R10 2.86505 -0.00002 -0.00055 0.00056 0.00001 2.86506 R11 2.05927 0.00020 -0.00051 0.00119 0.00068 2.05995 R12 2.86034 0.00006 -0.00092 0.00139 0.00047 2.86081 R13 2.75983 0.00021 0.00066 -0.00041 0.00025 2.76007 R14 2.05948 0.00021 -0.00036 0.00098 0.00062 2.06010 R15 2.05851 0.00023 -0.00025 0.00088 0.00062 2.05914 R16 2.05590 0.00019 -0.00025 0.00078 0.00053 2.05642 R17 2.69459 0.00055 0.00277 -0.00265 0.00011 2.69470 R18 1.81549 0.00110 -0.00052 0.00230 0.00178 1.81727 R19 2.45194 0.00194 0.00056 0.00165 0.00220 2.45414 A1 1.89529 0.00001 0.00001 0.00023 0.00024 1.89553 A2 1.88594 0.00010 0.00013 0.00029 0.00042 1.88636 A3 1.92693 -0.00006 0.00014 -0.00060 -0.00045 1.92648 A4 1.89677 0.00001 0.00029 -0.00046 -0.00018 1.89660 A5 1.93489 0.00011 -0.00051 0.00127 0.00076 1.93565 A6 1.92293 -0.00016 -0.00005 -0.00074 -0.00078 1.92215 A7 1.91734 0.00013 -0.00024 0.00085 0.00062 1.91796 A8 1.98698 -0.00034 -0.00007 -0.00148 -0.00156 1.98542 A9 1.82459 0.00000 0.00027 -0.00088 -0.00061 1.82398 A10 1.91807 0.00005 0.00038 -0.00028 0.00009 1.91817 A11 1.88465 -0.00002 -0.00054 0.00186 0.00132 1.88597 A12 1.92789 0.00019 0.00016 0.00011 0.00027 1.92816 A13 1.89858 0.00021 -0.00003 0.00126 0.00124 1.89981 A14 1.89711 0.00010 -0.00014 0.00074 0.00060 1.89771 A15 2.01176 -0.00022 -0.00055 -0.00045 -0.00100 2.01076 A16 1.87539 0.00003 0.00007 0.00097 0.00104 1.87643 A17 1.89414 -0.00008 0.00033 -0.00108 -0.00074 1.89340 A18 1.88244 -0.00002 0.00035 -0.00135 -0.00101 1.88144 A19 1.95092 -0.00001 0.00041 -0.00051 -0.00010 1.95082 A20 1.97941 0.00006 0.00014 -0.00029 -0.00015 1.97925 A21 1.85456 -0.00018 0.00024 -0.00180 -0.00156 1.85300 A22 1.92461 -0.00001 0.00025 0.00024 0.00049 1.92510 A23 1.84242 0.00008 -0.00063 0.00185 0.00122 1.84363 A24 1.90494 0.00006 -0.00049 0.00063 0.00013 1.90508 A25 1.93063 0.00006 -0.00027 0.00070 0.00043 1.93106 A26 1.91522 -0.00004 -0.00012 0.00003 -0.00009 1.91513 A27 1.92495 -0.00012 -0.00017 -0.00050 -0.00067 1.92428 A28 1.89466 0.00003 0.00017 0.00012 0.00028 1.89494 A29 1.90344 0.00002 0.00024 -0.00036 -0.00013 1.90331 A30 1.89428 0.00007 0.00017 0.00002 0.00019 1.89447 A31 1.88387 0.00200 -0.00086 0.00576 0.00489 1.88876 A32 1.76667 0.00094 -0.00133 0.00487 0.00354 1.77021 A33 1.95793 -0.00083 -0.00048 -0.00232 -0.00280 1.95513 D1 -1.02726 0.00007 -0.00218 0.00529 0.00311 -1.02415 D2 1.13218 -0.00001 -0.00192 0.00450 0.00257 1.13476 D3 -3.04563 0.00003 -0.00159 0.00320 0.00162 -3.04401 D4 -3.12836 0.00003 -0.00196 0.00456 0.00260 -3.12576 D5 -0.96892 -0.00005 -0.00170 0.00377 0.00207 -0.96685 D6 1.13646 -0.00001 -0.00137 0.00248 0.00111 1.13757 D7 1.05450 0.00005 -0.00196 0.00481 0.00284 1.05734 D8 -3.06924 -0.00003 -0.00170 0.00401 0.00231 -3.06693 D9 -0.96387 0.00002 -0.00137 0.00272 0.00135 -0.96251 D10 3.02310 0.00014 -0.00161 0.01719 0.01558 3.03867 D11 0.98611 -0.00006 -0.00161 0.01493 0.01332 0.99943 D12 -1.12880 0.00004 -0.00158 0.01644 0.01486 -1.11394 D13 -1.10104 0.00011 -0.00168 0.01701 0.01532 -1.08571 D14 -3.13803 -0.00010 -0.00168 0.01475 0.01307 -3.12495 D15 1.03024 0.00000 -0.00165 0.01625 0.01461 1.04485 D16 0.97667 0.00023 -0.00201 0.01919 0.01718 0.99384 D17 -1.06032 0.00002 -0.00201 0.01693 0.01492 -1.04540 D18 3.10795 0.00012 -0.00198 0.01844 0.01646 3.12441 D19 2.90360 0.00012 -0.00170 0.00232 0.00063 2.90422 D20 0.86255 -0.00002 -0.00131 0.00093 -0.00038 0.86217 D21 -1.23533 -0.00018 -0.00153 0.00006 -0.00147 -1.23679 D22 0.93227 -0.00003 -0.00130 0.00210 0.00080 0.93307 D23 3.12129 -0.00001 -0.00052 0.00178 0.00126 3.12254 D24 -1.06919 -0.00002 -0.00090 0.00119 0.00029 -1.06889 D25 3.06593 0.00002 -0.00146 0.00261 0.00115 3.06708 D26 -1.02824 0.00004 -0.00068 0.00229 0.00160 -1.02663 D27 1.06447 0.00003 -0.00105 0.00169 0.00064 1.06512 D28 -1.19057 0.00000 -0.00102 0.00247 0.00145 -1.18912 D29 0.99844 0.00002 -0.00023 0.00214 0.00191 1.00035 D30 3.09115 0.00001 -0.00061 0.00155 0.00094 3.09210 D31 0.96687 -0.00004 -0.00005 -0.00088 -0.00093 0.96594 D32 -1.12311 -0.00008 -0.00002 -0.00148 -0.00149 -1.12461 D33 3.07410 -0.00006 -0.00004 -0.00120 -0.00125 3.07285 D34 -3.11329 -0.00002 0.00081 -0.00159 -0.00078 -3.11408 D35 1.07991 -0.00006 0.00084 -0.00219 -0.00135 1.07856 D36 -1.00607 -0.00004 0.00082 -0.00192 -0.00110 -1.00717 D37 -1.09692 0.00011 -0.00010 0.00114 0.00104 -1.09588 D38 3.09629 0.00007 -0.00007 0.00054 0.00047 3.09676 D39 1.01031 0.00009 -0.00009 0.00081 0.00072 1.01103 D40 2.83745 -0.00001 -0.00152 0.00360 0.00208 2.83953 D41 0.76324 0.00005 -0.00179 0.00414 0.00234 0.76559 D42 -1.30526 -0.00001 -0.00149 0.00253 0.00104 -1.30422 D43 2.03680 0.00037 0.04792 -0.01460 0.03333 2.07012 Item Value Threshold Converged? Maximum Force 0.002002 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.087216 0.001800 NO RMS Displacement 0.014390 0.001200 NO Predicted change in Energy=-2.532077D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.287480 2.307685 0.648993 2 6 0 -1.232965 1.775589 0.740559 3 1 0 -1.429904 1.595387 1.798215 4 1 0 -2.019575 2.414054 0.343693 5 6 0 -1.181332 0.470568 -0.030262 6 1 0 -0.967549 0.668925 -1.082978 7 6 0 -0.172812 -0.532160 0.524909 8 1 0 -0.275348 -1.473123 -0.018551 9 1 0 -0.414227 -0.729361 1.572230 10 6 0 1.277086 -0.094021 0.458097 11 1 0 1.426606 0.881120 0.921789 12 6 0 2.238767 -1.106576 1.042669 13 1 0 2.112965 -2.077480 0.563124 14 1 0 2.050106 -1.219572 2.109895 15 1 0 3.265659 -0.773336 0.906105 16 8 0 -2.504168 -0.050495 0.061183 17 8 0 -2.634859 -1.104612 -0.890215 18 1 0 -2.825980 -1.854217 -0.318942 19 8 0 1.580611 0.092987 -0.958292 20 8 0 2.654631 0.800928 -1.136776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088785 0.000000 3 H 1.770088 1.090822 0.000000 4 H 1.762009 1.088070 1.770186 0.000000 5 C 2.152988 1.516545 2.161095 2.149333 0.000000 6 H 2.479466 2.149520 3.061597 2.487494 1.092365 7 C 2.844866 2.548751 2.779936 3.481889 1.526692 8 H 3.839306 3.470937 3.748252 4.275943 2.144499 9 H 3.176803 2.763472 2.546983 3.737312 2.143889 10 C 2.872717 3.142543 3.460897 4.143851 2.569255 11 H 2.246686 2.811802 3.072125 3.815789 2.806473 12 C 4.265452 4.522285 4.618506 5.569280 3.916074 13 H 4.999918 5.106160 5.250460 6.107366 4.206786 14 H 4.476616 4.650228 4.486827 5.734546 4.228361 15 H 4.709947 5.173204 5.334325 6.197537 4.711667 16 O 3.289413 2.326390 2.623022 2.527576 1.424698 17 O 4.418498 3.594480 3.996194 3.779169 2.309427 18 H 4.970142 4.103137 4.281489 4.394032 2.862313 19 O 3.313309 3.692350 4.349568 4.477037 2.938050 20 O 3.757034 4.425805 5.092030 5.161605 4.006011 6 7 8 9 10 6 H 0.000000 7 C 2.158591 0.000000 8 H 2.490084 1.091455 0.000000 9 H 3.051475 1.092726 1.761549 0.000000 10 C 2.827612 1.516124 2.130531 2.122613 0.000000 11 H 3.129871 2.170946 3.053414 2.530886 1.090076 12 C 4.236891 2.532537 2.753420 2.731502 1.513877 13 H 4.443193 2.759393 2.531330 3.036844 2.154955 14 H 4.781957 2.815329 3.162643 2.569500 2.143097 15 H 4.894551 3.467933 3.726047 3.739949 2.148629 16 O 2.046428 2.425338 2.645348 2.666828 3.802277 17 O 2.441826 2.896888 2.542222 3.337013 4.259408 18 H 3.225487 3.082081 2.596381 3.264719 4.531802 19 O 2.615411 2.380165 2.603919 3.325535 1.460568 20 O 3.624984 3.540163 3.873823 4.370170 2.289582 11 12 13 14 15 11 H 0.000000 12 C 2.150616 0.000000 13 H 3.058274 1.090158 0.000000 14 H 2.492640 1.089648 1.769876 0.000000 15 H 2.473780 1.088212 1.774015 1.767996 0.000000 16 O 4.130318 4.957222 5.067399 5.128876 5.875993 17 O 4.870522 5.242927 5.059694 5.564421 6.176782 18 H 5.206339 5.297605 5.022058 5.484363 6.306911 19 O 2.044401 2.424040 2.703523 3.370017 2.658173 20 O 2.398367 2.926003 3.386486 3.871530 2.650476 16 17 18 19 20 16 O 0.000000 17 O 1.425974 0.000000 18 H 1.871223 0.961659 0.000000 19 O 4.212521 4.382815 4.859879 0.000000 20 O 5.364069 5.627663 6.144571 1.298675 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 1 0 -0.268221 2.268508 0.740913 2 6 0 -1.214242 1.734290 0.812385 3 1 0 -1.408483 1.509356 1.861941 4 1 0 -2.001004 2.390207 0.445403 5 6 0 -1.166730 0.463310 -0.013605 6 1 0 -0.955606 0.706149 -1.057500 7 6 0 -0.158162 -0.563603 0.495345 8 1 0 -0.263634 -1.480355 -0.087505 9 1 0 -0.396933 -0.805018 1.533978 10 6 0 1.292198 -0.125011 0.443146 11 1 0 1.444482 0.829231 0.947625 12 6 0 2.253996 -1.162932 0.981186 13 1 0 2.125392 -2.112296 0.460981 14 1 0 2.068161 -1.321143 2.043150 15 1 0 3.281000 -0.825581 0.856032 16 8 0 -2.490085 -0.059358 0.059299 17 8 0 -2.625027 -1.071701 -0.935866 18 1 0 -2.815669 -1.844756 -0.396578 19 8 0 1.592027 0.121898 -0.964830 20 8 0 2.666604 0.835333 -1.115999 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4870141 0.8373025 0.7989152 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 492.8114896770 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 = 492.7996156231 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.34D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.008273 -0.000827 0.002162 Ang= -0.98 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -497.865008676 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 -0.000031109 0.000027156 -0.000065384 2 6 -0.000086444 0.000020449 0.000032475 3 1 0.000009620 -0.000017740 -0.000029395 4 1 -0.000035535 -0.000021201 0.000007505 5 6 0.000477847 0.000101414 -0.000021853 6 1 -0.000090549 -0.000071403 0.000060421 7 6 -0.000222975 -0.000151623 -0.000073057 8 1 0.000019712 -0.000020202 0.000012352 9 1 -0.000081985 0.000029503 -0.000009487 10 6 0.000136817 -0.000033714 0.000242042 11 1 0.000031360 -0.000128631 -0.000043100 12 6 -0.000044997 -0.000015441 -0.000035834 13 1 -0.000004770 0.000029146 -0.000006789 14 1 -0.000018632 0.000029975 0.000007519 15 1 0.000005239 0.000024357 -0.000017936 16 8 -0.000373930 0.000113250 0.000281541 17 8 0.000195435 -0.000052007 -0.000341887 18 1 0.000031901 0.000028071 0.000175043 19 8 -0.000791022 -0.000457392 0.000008470 20 8 0.000874015 0.000566032 -0.000182646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874015 RMS 0.000217563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001056277 RMS 0.000143082 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.31D-05 DEPred=-2.53D-05 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 5.76D-02 DXNew= 9.3358D-01 1.7290D-01 Trust test= 9.13D-01 RLast= 5.76D-02 DXMaxT set to 5.55D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.00394 0.00411 0.00456 0.00526 Eigenvalues --- 0.00638 0.01202 0.03336 0.03978 0.04099 Eigenvalues --- 0.04820 0.04952 0.05280 0.05590 0.05673 Eigenvalues --- 0.05695 0.05783 0.07665 0.07718 0.08743 Eigenvalues --- 0.12515 0.15888 0.15997 0.16000 0.16000 Eigenvalues --- 0.16014 0.16069 0.16286 0.16791 0.17080 Eigenvalues --- 0.19320 0.19805 0.22088 0.26255 0.28115 Eigenvalues --- 0.29051 0.29817 0.30334 0.32564 0.33846 Eigenvalues --- 0.34007 0.34082 0.34129 0.34141 0.34233 Eigenvalues --- 0.34257 0.34335 0.34373 0.35294 0.35567 Eigenvalues --- 0.37893 0.44564 0.52545 0.58910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.20475905D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95812 0.06581 -0.02393 Iteration 1 RMS(Cart)= 0.00711557 RMS(Int)= 0.00001784 Iteration 2 RMS(Cart)= 0.00002400 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05750 -0.00001 -0.00002 0.00015 0.00014 2.05764 R2 2.06135 -0.00003 0.00001 0.00002 0.00003 2.06139 R3 2.05615 0.00001 0.00000 0.00014 0.00015 2.05630 R4 2.86586 -0.00001 0.00003 0.00001 0.00004 2.86589 R5 2.06427 -0.00009 0.00003 -0.00024 -0.00021 2.06406 R6 2.88503 -0.00002 0.00006 0.00000 0.00006 2.88509 R7 2.69229 0.00011 -0.00011 0.00091 0.00080 2.69309 R8 2.06255 0.00001 0.00001 0.00020 0.00021 2.06276 R9 2.06495 0.00000 0.00000 0.00015 0.00015 2.06510 R10 2.86506 0.00018 0.00005 0.00058 0.00063 2.86569 R11 2.05995 -0.00013 0.00002 -0.00024 -0.00022 2.05973 R12 2.86081 -0.00011 0.00006 -0.00027 -0.00021 2.86060 R13 2.76007 0.00020 -0.00007 0.00059 0.00052 2.76060 R14 2.06010 -0.00002 0.00001 0.00006 0.00006 2.06016 R15 2.05914 0.00001 0.00000 0.00014 0.00014 2.05928 R16 2.05642 0.00001 0.00000 0.00014 0.00014 2.05656 R17 2.69470 0.00011 -0.00026 0.00041 0.00015 2.69485 R18 1.81727 0.00008 -0.00003 0.00052 0.00050 1.81777 R19 2.45414 0.00106 -0.00014 0.00212 0.00198 2.45612 A1 1.89553 0.00003 -0.00001 0.00046 0.00045 1.89598 A2 1.88636 0.00000 -0.00003 -0.00001 -0.00004 1.88632 A3 1.92648 0.00000 0.00001 0.00007 0.00008 1.92656 A4 1.89660 0.00001 -0.00002 -0.00008 -0.00010 1.89650 A5 1.93565 -0.00002 0.00001 0.00006 0.00008 1.93573 A6 1.92215 -0.00003 0.00004 -0.00050 -0.00046 1.92169 A7 1.91796 -0.00006 0.00000 0.00059 0.00059 1.91855 A8 1.98542 0.00030 0.00007 0.00128 0.00135 1.98677 A9 1.82398 -0.00007 0.00000 -0.00049 -0.00049 1.82349 A10 1.91817 -0.00005 -0.00004 0.00016 0.00012 1.91829 A11 1.88597 0.00003 -0.00001 -0.00077 -0.00077 1.88520 A12 1.92816 -0.00016 -0.00003 -0.00091 -0.00093 1.92723 A13 1.89981 -0.00003 -0.00005 0.00016 0.00011 1.89992 A14 1.89771 -0.00009 -0.00001 -0.00036 -0.00037 1.89734 A15 2.01076 0.00014 0.00009 0.00041 0.00050 2.01126 A16 1.87643 0.00002 -0.00005 0.00016 0.00011 1.87653 A17 1.89340 -0.00006 0.00000 -0.00059 -0.00059 1.89281 A18 1.88144 0.00001 0.00001 0.00022 0.00023 1.88167 A19 1.95082 0.00003 -0.00003 0.00022 0.00018 1.95100 A20 1.97925 -0.00002 -0.00001 -0.00004 -0.00004 1.97921 A21 1.85300 0.00002 0.00004 -0.00002 0.00002 1.85302 A22 1.92510 -0.00001 -0.00004 -0.00016 -0.00021 1.92490 A23 1.84363 -0.00003 0.00001 -0.00011 -0.00010 1.84353 A24 1.90508 0.00001 0.00004 0.00011 0.00015 1.90523 A25 1.93106 -0.00001 0.00001 0.00003 0.00003 1.93109 A26 1.91513 -0.00004 0.00001 -0.00024 -0.00023 1.91491 A27 1.92428 -0.00003 0.00004 -0.00035 -0.00031 1.92397 A28 1.89494 0.00003 -0.00003 0.00032 0.00029 1.89523 A29 1.90331 0.00002 -0.00002 0.00008 0.00006 1.90337 A30 1.89447 0.00003 -0.00002 0.00018 0.00016 1.89463 A31 1.88876 -0.00057 -0.00013 -0.00030 -0.00043 1.88833 A32 1.77021 -0.00029 -0.00003 -0.00025 -0.00028 1.76993 A33 1.95513 0.00009 0.00016 -0.00018 -0.00002 1.95511 D1 -1.02415 -0.00001 0.00007 0.00586 0.00592 -1.01823 D2 1.13476 0.00010 0.00007 0.00746 0.00752 1.14228 D3 -3.04401 0.00003 0.00008 0.00673 0.00681 -3.03720 D4 -3.12576 -0.00004 0.00007 0.00519 0.00526 -3.12050 D5 -0.96685 0.00007 0.00007 0.00679 0.00686 -0.95999 D6 1.13757 -0.00001 0.00008 0.00607 0.00614 1.14372 D7 1.05734 -0.00002 0.00006 0.00558 0.00564 1.06298 D8 -3.06693 0.00009 0.00006 0.00718 0.00724 -3.05970 D9 -0.96251 0.00001 0.00007 0.00646 0.00652 -0.95599 D10 3.03867 -0.00004 -0.00051 0.00553 0.00502 3.04369 D11 0.99943 0.00000 -0.00041 0.00545 0.00504 1.00447 D12 -1.11394 -0.00005 -0.00048 0.00516 0.00468 -1.10927 D13 -1.08571 0.00006 -0.00049 0.00736 0.00687 -1.07884 D14 -3.12495 0.00010 -0.00040 0.00728 0.00689 -3.11807 D15 1.04485 0.00006 -0.00046 0.00699 0.00653 1.05138 D16 0.99384 -0.00004 -0.00054 0.00595 0.00541 0.99925 D17 -1.04540 0.00000 -0.00044 0.00587 0.00543 -1.03997 D18 3.12441 -0.00004 -0.00051 0.00558 0.00507 3.12948 D19 2.90422 -0.00006 0.00013 0.00315 0.00327 2.90749 D20 0.86217 0.00003 0.00013 0.00306 0.00320 0.86537 D21 -1.23679 0.00017 0.00020 0.00388 0.00408 -1.23271 D22 0.93307 0.00002 0.00008 0.00539 0.00548 0.93855 D23 3.12254 0.00001 -0.00001 0.00532 0.00532 3.12786 D24 -1.06889 0.00002 0.00007 0.00542 0.00549 -1.06340 D25 3.06708 0.00003 0.00008 0.00543 0.00551 3.07259 D26 -1.02663 0.00002 -0.00001 0.00535 0.00535 -1.02129 D27 1.06512 0.00003 0.00007 0.00546 0.00552 1.07064 D28 -1.18912 0.00003 0.00003 0.00542 0.00545 -1.18367 D29 1.00035 0.00002 -0.00006 0.00535 0.00529 1.00564 D30 3.09210 0.00003 0.00002 0.00545 0.00547 3.09756 D31 0.96594 0.00001 0.00004 -0.00035 -0.00031 0.96563 D32 -1.12461 0.00000 0.00006 -0.00062 -0.00055 -1.12516 D33 3.07285 0.00000 0.00006 -0.00047 -0.00041 3.07243 D34 -3.11408 0.00002 -0.00004 -0.00023 -0.00027 -3.11434 D35 1.07856 0.00001 -0.00002 -0.00049 -0.00051 1.07806 D36 -1.00717 0.00001 -0.00003 -0.00034 -0.00037 -1.00754 D37 -1.09588 -0.00002 -0.00003 -0.00038 -0.00041 -1.09629 D38 3.09676 -0.00003 -0.00001 -0.00064 -0.00066 3.09610 D39 1.01103 -0.00002 -0.00002 -0.00050 -0.00052 1.01051 D40 2.83953 0.00002 0.00005 0.00161 0.00166 2.84119 D41 0.76559 -0.00001 0.00006 0.00143 0.00149 0.76708 D42 -1.30422 0.00001 0.00009 0.00162 0.00171 -1.30251 D43 2.07012 -0.00007 -0.00573 -0.00163 -0.00736 2.06276 Item Value Threshold Converged? Maximum Force 0.001056 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.024485 0.001800 NO RMS Displacement 0.007114 0.001200 NO Predicted change in Energy=-4.148644D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.289053 2.313087 0.636036 2 6 0 -1.232157 1.778032 0.735440 3 1 0 -1.422018 1.600292 1.794823 4 1 0 -2.023529 2.412583 0.341561 5 6 0 -1.181395 0.470999 -0.032060 6 1 0 -0.969459 0.666017 -1.085660 7 6 0 -0.173728 -0.532178 0.523939 8 1 0 -0.274339 -1.472407 -0.021373 9 1 0 -0.418007 -0.731064 1.570358 10 6 0 1.276673 -0.093930 0.461393 11 1 0 1.426232 0.877896 0.931712 12 6 0 2.237388 -1.110569 1.040150 13 1 0 2.111547 -2.078364 0.554296 14 1 0 2.047826 -1.229987 2.106592 15 1 0 3.264496 -0.776668 0.906257 16 8 0 -2.504807 -0.049233 0.062320 17 8 0 -2.635226 -1.108731 -0.883242 18 1 0 -2.819822 -1.856458 -0.306941 19 8 0 1.581623 0.102630 -0.953682 20 8 0 2.657986 0.810345 -1.126474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088857 0.000000 3 H 1.770444 1.090839 0.000000 4 H 1.762107 1.088147 1.770198 0.000000 5 C 2.153117 1.516564 2.161180 2.149076 0.000000 6 H 2.477908 2.149882 3.061839 2.489682 1.092256 7 C 2.849807 2.549917 2.778633 3.482333 1.526726 8 H 3.842183 3.472108 3.749295 4.276042 2.144690 9 H 3.186917 2.766856 2.548262 3.737667 2.143702 10 C 2.876757 3.142224 3.454179 4.145877 2.569968 11 H 2.255971 2.813503 3.062571 3.821570 2.809651 12 C 4.274066 4.524888 4.616226 5.572794 3.916512 13 H 5.005438 5.107344 5.249524 6.108414 4.205537 14 H 4.491872 4.656879 4.488596 5.741043 4.230255 15 H 4.716707 5.174511 5.329437 6.201081 4.712012 16 O 3.289266 2.326290 2.625820 2.523914 1.425120 17 O 4.418323 3.594738 3.997839 3.778091 2.309477 18 H 4.967807 4.100824 4.280232 4.390825 2.859556 19 O 3.303446 3.684762 4.338102 4.473328 2.935874 20 O 3.748295 4.419995 5.079805 5.161286 4.006712 6 7 8 9 10 6 H 0.000000 7 C 2.158627 0.000000 8 H 2.487721 1.091567 0.000000 9 H 3.051289 1.092804 1.761771 0.000000 10 C 2.831254 1.516455 2.130470 2.123130 0.000000 11 H 3.139111 2.171281 3.053561 2.529394 1.089960 12 C 4.237829 2.532685 2.750733 2.734276 1.513766 13 H 4.440010 2.759366 2.528050 3.040764 2.154908 14 H 4.784278 2.815499 3.159028 2.572315 2.142892 15 H 4.896473 3.468044 3.723964 3.742183 2.148366 16 O 2.046151 2.424923 2.647152 2.663420 3.802741 17 O 2.442434 2.893362 2.539461 3.328490 4.259204 18 H 3.223838 3.073416 2.590082 3.249535 4.525274 19 O 2.615883 2.380673 2.606634 3.326311 1.460845 20 O 3.630544 3.541869 3.876949 4.371564 2.290646 11 12 13 14 15 11 H 0.000000 12 C 2.150285 0.000000 13 H 3.058034 1.090191 0.000000 14 H 2.491965 1.089722 1.770149 0.000000 15 H 2.473347 1.088287 1.774142 1.768216 0.000000 16 O 4.131401 4.956914 5.066571 5.128323 5.875904 17 O 4.871980 5.238493 5.053569 5.557408 6.174082 18 H 5.199993 5.286433 5.010925 5.469150 6.297358 19 O 2.044480 2.424303 2.703989 3.370236 2.657932 20 O 2.399565 2.925931 3.386477 3.871429 2.649238 16 17 18 19 20 16 O 0.000000 17 O 1.426055 0.000000 18 H 1.871270 0.961922 0.000000 19 O 4.213577 4.387958 4.860969 0.000000 20 O 5.367172 5.635611 6.147345 1.299721 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 1 0 -0.266238 2.267207 0.745827 2 6 0 -1.210654 1.730488 0.820813 3 1 0 -1.397730 1.499287 1.870326 4 1 0 -2.001318 2.386656 0.462540 5 6 0 -1.166288 0.464327 -0.012755 6 1 0 -0.957065 0.712423 -1.055682 7 6 0 -0.159948 -0.568908 0.487841 8 1 0 -0.265137 -1.479688 -0.104555 9 1 0 -0.401547 -0.820406 1.523505 10 6 0 1.291581 -0.132220 0.443041 11 1 0 1.445580 0.813813 0.962000 12 6 0 2.251001 -1.179928 0.965831 13 1 0 2.120684 -2.121210 0.431487 14 1 0 2.064423 -1.353246 2.025379 15 1 0 3.278698 -0.842576 0.845828 16 8 0 -2.490978 -0.056234 0.059223 17 8 0 -2.627596 -1.065546 -0.938904 18 1 0 -2.812663 -1.841264 -0.401033 19 8 0 1.592688 0.135656 -0.961112 20 8 0 2.670657 0.848180 -1.100987 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4894212 0.8381441 0.7976678 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 492.7863568414 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 = 492.7744756158 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.34D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004645 0.000076 0.000441 Ang= -0.53 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -497.865013962 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 -0.000033358 -0.000021057 -0.000033124 2 6 0.000024708 -0.000011855 0.000012868 3 1 0.000023704 0.000004818 -0.000036534 4 1 0.000012268 -0.000044854 0.000007546 5 6 0.000187398 -0.000037055 0.000000941 6 1 -0.000018793 0.000002438 0.000039281 7 6 -0.000010884 -0.000081964 -0.000119749 8 1 -0.000024386 0.000064311 0.000059450 9 1 -0.000012369 0.000046421 -0.000040352 10 6 0.000057499 0.000021854 0.000096514 11 1 -0.000024334 -0.000028665 -0.000009514 12 6 -0.000004373 -0.000018167 -0.000023877 13 1 0.000004619 0.000045049 0.000021079 14 1 0.000003704 0.000009092 -0.000038975 15 1 -0.000034196 -0.000010167 0.000015401 16 8 -0.000206694 0.000052026 0.000171063 17 8 0.000049070 -0.000198102 -0.000082760 18 1 0.000044561 0.000189464 -0.000032544 19 8 -0.000068073 -0.000005403 -0.000029117 20 8 0.000029931 0.000021815 0.000022403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206694 RMS 0.000067100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247489 RMS 0.000046583 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.29D-06 DEPred=-4.15D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-02 DXNew= 9.3358D-01 9.7219D-02 Trust test= 1.27D+00 RLast= 3.24D-02 DXMaxT set to 5.55D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00138 0.00373 0.00408 0.00457 0.00525 Eigenvalues --- 0.00639 0.01217 0.03369 0.03980 0.04253 Eigenvalues --- 0.04817 0.04961 0.05278 0.05590 0.05678 Eigenvalues --- 0.05697 0.05786 0.07708 0.07794 0.08768 Eigenvalues --- 0.12628 0.15941 0.15959 0.16000 0.16011 Eigenvalues --- 0.16015 0.16068 0.16362 0.16804 0.16976 Eigenvalues --- 0.19330 0.20333 0.22332 0.25467 0.27851 Eigenvalues --- 0.29024 0.29672 0.30376 0.32469 0.33871 Eigenvalues --- 0.34056 0.34102 0.34133 0.34172 0.34232 Eigenvalues --- 0.34307 0.34334 0.34411 0.35446 0.36432 Eigenvalues --- 0.37016 0.44368 0.54735 0.65791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.11810123D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40950 -0.35632 -0.04541 -0.00778 Iteration 1 RMS(Cart)= 0.01112632 RMS(Int)= 0.00003906 Iteration 2 RMS(Cart)= 0.00005415 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05764 -0.00004 0.00010 -0.00008 0.00003 2.05767 R2 2.06139 -0.00004 0.00005 -0.00010 -0.00004 2.06134 R3 2.05630 -0.00004 0.00010 -0.00008 0.00002 2.05632 R4 2.86589 -0.00009 0.00004 -0.00028 -0.00025 2.86564 R5 2.06406 -0.00004 -0.00006 -0.00011 -0.00017 2.06389 R6 2.88509 -0.00011 0.00006 -0.00036 -0.00031 2.88479 R7 2.69309 0.00009 0.00044 0.00053 0.00097 2.69406 R8 2.06276 -0.00008 0.00015 -0.00024 -0.00009 2.06267 R9 2.06510 -0.00004 0.00010 -0.00011 -0.00001 2.06509 R10 2.86569 -0.00003 0.00027 0.00001 0.00029 2.86597 R11 2.05973 -0.00003 -0.00004 -0.00006 -0.00010 2.05963 R12 2.86060 -0.00005 -0.00003 -0.00006 -0.00009 2.86051 R13 2.76060 0.00000 0.00021 -0.00001 0.00020 2.76080 R14 2.06016 -0.00005 0.00007 -0.00013 -0.00006 2.06010 R15 2.05928 -0.00004 0.00010 -0.00010 0.00000 2.05928 R16 2.05656 -0.00004 0.00009 -0.00009 0.00000 2.05657 R17 2.69485 0.00007 -0.00001 0.00013 0.00011 2.69497 R18 1.81777 -0.00018 0.00031 -0.00030 0.00001 1.81778 R19 2.45612 0.00003 0.00091 0.00015 0.00106 2.45718 A1 1.89598 0.00001 0.00019 0.00020 0.00040 1.89637 A2 1.88632 0.00002 0.00000 0.00002 0.00003 1.88635 A3 1.92656 -0.00003 0.00000 -0.00022 -0.00021 1.92635 A4 1.89650 0.00001 -0.00006 0.00009 0.00003 1.89653 A5 1.93573 0.00001 0.00009 0.00025 0.00034 1.93606 A6 1.92169 -0.00003 -0.00023 -0.00035 -0.00058 1.92111 A7 1.91855 -0.00002 0.00028 -0.00039 -0.00011 1.91844 A8 1.98677 -0.00001 0.00047 -0.00014 0.00033 1.98710 A9 1.82349 0.00002 -0.00024 0.00020 -0.00005 1.82344 A10 1.91829 0.00002 0.00004 0.00015 0.00019 1.91848 A11 1.88520 -0.00001 -0.00023 -0.00010 -0.00033 1.88487 A12 1.92723 0.00000 -0.00037 0.00028 -0.00009 1.92714 A13 1.89992 -0.00001 0.00011 0.00034 0.00045 1.90036 A14 1.89734 -0.00001 -0.00012 -0.00067 -0.00078 1.89655 A15 2.01126 -0.00004 0.00017 -0.00017 -0.00001 2.01125 A16 1.87653 0.00000 0.00010 0.00012 0.00022 1.87675 A17 1.89281 0.00006 -0.00029 0.00095 0.00066 1.89347 A18 1.88167 0.00000 0.00003 -0.00055 -0.00052 1.88115 A19 1.95100 -0.00001 0.00006 -0.00042 -0.00036 1.95064 A20 1.97921 0.00000 -0.00003 0.00007 0.00004 1.97924 A21 1.85302 -0.00001 -0.00008 -0.00004 -0.00012 1.85290 A22 1.92490 0.00001 -0.00007 0.00015 0.00009 1.92498 A23 1.84353 -0.00001 0.00004 -0.00007 -0.00003 1.84351 A24 1.90523 0.00002 0.00008 0.00031 0.00040 1.90563 A25 1.93109 0.00000 0.00004 0.00005 0.00010 1.93119 A26 1.91491 -0.00001 -0.00009 -0.00011 -0.00020 1.91471 A27 1.92397 0.00001 -0.00016 0.00010 -0.00006 1.92392 A28 1.89523 0.00000 0.00013 0.00000 0.00014 1.89537 A29 1.90337 0.00000 0.00001 0.00003 0.00004 1.90341 A30 1.89463 0.00000 0.00007 -0.00008 -0.00002 1.89461 A31 1.88833 -0.00025 0.00011 -0.00050 -0.00039 1.88794 A32 1.76993 -0.00017 0.00011 -0.00063 -0.00051 1.76942 A33 1.95511 -0.00007 -0.00014 -0.00024 -0.00039 1.95472 D1 -1.01823 0.00002 0.00266 0.00499 0.00764 -1.01059 D2 1.14228 0.00002 0.00327 0.00478 0.00805 1.15033 D3 -3.03720 0.00003 0.00292 0.00517 0.00809 -3.02910 D4 -3.12050 0.00001 0.00235 0.00471 0.00706 -3.11344 D5 -0.95999 0.00001 0.00297 0.00450 0.00747 -0.95252 D6 1.14372 0.00002 0.00262 0.00490 0.00751 1.15123 D7 1.06298 0.00000 0.00252 0.00466 0.00718 1.07016 D8 -3.05970 0.00001 0.00314 0.00445 0.00759 -3.05211 D9 -0.95599 0.00001 0.00278 0.00485 0.00763 -0.94836 D10 3.04369 0.00001 0.00293 0.00843 0.01136 3.05505 D11 1.00447 0.00002 0.00282 0.00847 0.01129 1.01576 D12 -1.10927 0.00005 0.00275 0.00980 0.01256 -1.09671 D13 -1.07884 -0.00001 0.00368 0.00793 0.01161 -1.06723 D14 -3.11807 0.00000 0.00357 0.00798 0.01154 -3.10653 D15 1.05138 0.00004 0.00350 0.00931 0.01281 1.06419 D16 0.99925 -0.00001 0.00319 0.00808 0.01127 1.01052 D17 -1.03997 0.00000 0.00308 0.00812 0.01120 -1.02877 D18 3.12948 0.00004 0.00301 0.00945 0.01247 -3.14124 D19 2.90749 0.00000 0.00142 0.00035 0.00177 2.90926 D20 0.86537 0.00002 0.00133 0.00074 0.00206 0.86743 D21 -1.23271 0.00000 0.00164 0.00045 0.00209 -1.23063 D22 0.93855 -0.00001 0.00232 0.00327 0.00559 0.94414 D23 3.12786 -0.00001 0.00226 0.00318 0.00544 3.13330 D24 -1.06340 0.00001 0.00229 0.00358 0.00588 -1.05752 D25 3.07259 0.00000 0.00236 0.00431 0.00667 3.07926 D26 -1.02129 0.00000 0.00229 0.00423 0.00652 -1.01476 D27 1.07064 0.00002 0.00233 0.00463 0.00696 1.07760 D28 -1.18367 0.00002 0.00234 0.00466 0.00700 -1.17668 D29 1.00564 0.00003 0.00227 0.00457 0.00685 1.01248 D30 3.09756 0.00004 0.00231 0.00497 0.00728 3.10484 D31 0.96563 0.00000 -0.00018 0.00066 0.00048 0.96611 D32 -1.12516 0.00000 -0.00030 0.00068 0.00038 -1.12478 D33 3.07243 0.00001 -0.00023 0.00079 0.00056 3.07299 D34 -3.11434 -0.00001 -0.00017 0.00027 0.00009 -3.11425 D35 1.07806 0.00000 -0.00030 0.00030 -0.00001 1.07805 D36 -1.00754 0.00000 -0.00023 0.00041 0.00017 -1.00736 D37 -1.09629 0.00000 -0.00011 0.00045 0.00034 -1.09596 D38 3.09610 0.00000 -0.00024 0.00048 0.00024 3.09634 D39 1.01051 0.00001 -0.00017 0.00059 0.00042 1.01093 D40 2.84119 -0.00001 0.00084 -0.00014 0.00069 2.84189 D41 0.76708 0.00001 0.00079 0.00039 0.00118 0.76826 D42 -1.30251 0.00000 0.00080 0.00010 0.00089 -1.30162 D43 2.06276 -0.00001 -0.00265 -0.00284 -0.00549 2.05727 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.040090 0.001800 NO RMS Displacement 0.011126 0.001200 NO Predicted change in Energy=-2.051126D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.285403 2.315024 0.614821 2 6 0 -1.226570 1.779040 0.726934 3 1 0 -1.405240 1.606125 1.789035 4 1 0 -2.023072 2.410282 0.338085 5 6 0 -1.181913 0.468790 -0.035183 6 1 0 -0.974016 0.658998 -1.090371 7 6 0 -0.174747 -0.534695 0.520725 8 1 0 -0.271656 -1.473301 -0.027945 9 1 0 -0.422973 -0.737047 1.565546 10 6 0 1.275179 -0.093283 0.466251 11 1 0 1.421382 0.874185 0.946391 12 6 0 2.236163 -1.113630 1.037864 13 1 0 2.113788 -2.076867 0.542235 14 1 0 2.043569 -1.243667 2.102520 15 1 0 3.262973 -0.776316 0.910381 16 8 0 -2.506701 -0.047956 0.066515 17 8 0 -2.642102 -1.112631 -0.872601 18 1 0 -2.821433 -1.857324 -0.290725 19 8 0 1.583250 0.117826 -0.946160 20 8 0 2.659755 0.828737 -1.108873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088873 0.000000 3 H 1.770692 1.090817 0.000000 4 H 1.762144 1.088157 1.770210 0.000000 5 C 2.152862 1.516434 2.161290 2.148551 0.000000 6 H 2.474730 2.149622 3.061696 2.491586 1.092164 7 C 2.853418 2.549946 2.775938 3.481746 1.526564 8 H 3.842492 3.472669 3.750906 4.275939 2.144840 9 H 3.199677 2.771233 2.550538 3.738002 2.142980 10 C 2.873574 3.135650 3.438370 4.142792 2.569953 11 H 2.258112 2.806880 3.039009 3.820196 2.811579 12 C 4.277023 4.522691 4.606640 5.572138 3.916468 13 H 5.005006 5.104912 5.244282 6.106537 4.204215 14 H 4.505733 4.660773 4.484848 5.744749 4.231549 15 H 4.715370 5.169091 5.314157 6.198726 4.711835 16 O 3.289145 2.326543 2.629881 2.520036 1.425634 17 O 4.417609 3.594997 4.000721 3.776225 2.309614 18 H 4.965878 4.099068 4.280944 4.386940 2.857295 19 O 3.279665 3.667965 4.315946 4.462084 2.932435 20 O 3.722113 4.401907 5.052364 5.150130 4.005095 6 7 8 9 10 6 H 0.000000 7 C 2.158556 0.000000 8 H 2.483699 1.091518 0.000000 9 H 3.050653 1.092801 1.761869 0.000000 10 C 2.836878 1.516607 2.131051 2.122875 0.000000 11 H 3.151609 2.171119 3.053915 2.526077 1.089910 12 C 4.239911 2.532801 2.748539 2.737017 1.513717 13 H 4.436766 2.759737 2.525814 3.045889 2.154912 14 H 4.787536 2.815251 3.154660 2.574652 2.142704 15 H 4.900532 3.468159 3.722881 3.743926 2.148281 16 O 2.046287 2.425125 2.652538 2.657792 3.803217 17 O 2.443073 2.891922 2.542153 3.318156 4.263413 18 H 3.222462 3.068020 2.591889 3.233167 4.524056 19 O 2.617876 2.380774 2.610647 3.326319 1.460951 20 O 3.637781 3.542448 3.880845 4.371202 2.290893 11 12 13 14 15 11 H 0.000000 12 C 2.150266 0.000000 13 H 3.058018 1.090161 0.000000 14 H 2.491796 1.089722 1.770210 0.000000 15 H 2.473239 1.088289 1.774145 1.768208 0.000000 16 O 4.129692 4.957210 5.068698 5.126401 5.876372 17 O 4.875251 5.239021 5.054701 5.551939 6.177544 18 H 5.195486 5.281809 5.009833 5.456412 6.295334 19 O 2.044512 2.424691 2.704341 3.370460 2.658515 20 O 2.399947 2.925868 3.386262 3.871381 2.649048 16 17 18 19 20 16 O 0.000000 17 O 1.426116 0.000000 18 H 1.870959 0.961929 0.000000 19 O 4.216715 4.401480 4.871554 0.000000 20 O 5.370512 5.651055 6.158548 1.300283 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 1 0 -0.252780 2.258013 0.754976 2 6 0 -1.197092 1.721980 0.836130 3 1 0 -1.372304 1.480755 1.885412 4 1 0 -1.990948 2.382624 0.493451 5 6 0 -1.164722 0.464429 -0.010681 6 1 0 -0.960137 0.722264 -1.052069 7 6 0 -0.162027 -0.580009 0.473209 8 1 0 -0.267746 -1.479842 -0.135507 9 1 0 -0.407069 -0.849015 1.503647 10 6 0 1.290632 -0.145457 0.440907 11 1 0 1.445542 0.787359 0.982903 12 6 0 2.247101 -1.207451 0.939582 13 1 0 2.115980 -2.135184 0.382294 14 1 0 2.058269 -1.405969 1.994299 15 1 0 3.275628 -0.869203 0.829619 16 8 0 -2.492557 -0.049215 0.063189 17 8 0 -2.639333 -1.048910 -0.943228 18 1 0 -2.821212 -1.829073 -0.410712 19 8 0 1.593973 0.156072 -0.956033 20 8 0 2.674595 0.869094 -1.076828 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4968725 0.8391414 0.7957097 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 492.8228913995 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 = 492.8109964972 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.32D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.008090 -0.000381 0.001276 Ang= -0.94 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -497.865016474 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 -0.000047846 -0.000018509 -0.000009818 2 6 0.000035458 0.000027240 0.000003373 3 1 0.000019803 0.000023152 -0.000011193 4 1 0.000026233 -0.000027384 0.000014450 5 6 -0.000112574 -0.000044464 -0.000006861 6 1 -0.000010647 0.000014609 0.000010917 7 6 0.000082929 -0.000054115 -0.000058569 8 1 -0.000022767 0.000048188 0.000062848 9 1 0.000004091 0.000023762 -0.000018172 10 6 -0.000039615 -0.000015276 -0.000024241 11 1 -0.000025302 -0.000018054 0.000008529 12 6 0.000009316 0.000014152 -0.000038975 13 1 0.000002957 0.000029966 0.000019676 14 1 0.000004385 -0.000003996 -0.000036537 15 1 -0.000034198 -0.000016313 0.000021788 16 8 0.000097662 0.000078579 0.000054953 17 8 -0.000002720 -0.000192998 0.000043297 18 1 0.000022193 0.000137634 -0.000104647 19 8 0.000382163 0.000243520 0.000004842 20 8 -0.000391522 -0.000249694 0.000064341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391522 RMS 0.000097188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468909 RMS 0.000058517 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.51D-06 DEPred=-2.05D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.69D-02 DXNew= 9.3358D-01 1.4081D-01 Trust test= 1.23D+00 RLast= 4.69D-02 DXMaxT set to 5.55D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.00365 0.00410 0.00458 0.00512 Eigenvalues --- 0.00642 0.01216 0.03329 0.03983 0.04264 Eigenvalues --- 0.04820 0.04962 0.05280 0.05588 0.05680 Eigenvalues --- 0.05699 0.05790 0.07712 0.07790 0.08759 Eigenvalues --- 0.12666 0.15929 0.15977 0.16002 0.16010 Eigenvalues --- 0.16028 0.16152 0.16385 0.16829 0.17305 Eigenvalues --- 0.19324 0.20356 0.22297 0.25531 0.27828 Eigenvalues --- 0.29167 0.29967 0.30460 0.32413 0.33868 Eigenvalues --- 0.34063 0.34116 0.34135 0.34203 0.34232 Eigenvalues --- 0.34332 0.34335 0.34417 0.35073 0.35613 Eigenvalues --- 0.38344 0.44629 0.53545 0.79184 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.55686444D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54620 -0.62456 0.03850 0.01350 0.02636 Iteration 1 RMS(Cart)= 0.00999775 RMS(Int)= 0.00003248 Iteration 2 RMS(Cart)= 0.00004515 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05767 -0.00005 -0.00005 -0.00006 -0.00011 2.05756 R2 2.06134 -0.00002 -0.00008 0.00005 -0.00003 2.06131 R3 2.05632 -0.00004 -0.00006 -0.00002 -0.00007 2.05624 R4 2.86564 0.00000 -0.00019 0.00017 -0.00002 2.86563 R5 2.06389 -0.00001 -0.00013 0.00002 -0.00012 2.06378 R6 2.88479 -0.00002 -0.00025 0.00015 -0.00010 2.88469 R7 2.69406 -0.00012 0.00040 -0.00022 0.00018 2.69423 R8 2.06267 -0.00007 -0.00016 -0.00003 -0.00019 2.06248 R9 2.06509 -0.00002 -0.00007 0.00006 -0.00001 2.06508 R10 2.86597 -0.00009 0.00005 -0.00021 -0.00016 2.86581 R11 2.05963 -0.00002 -0.00011 0.00002 -0.00009 2.05954 R12 2.86051 -0.00004 -0.00014 -0.00005 -0.00020 2.86031 R13 2.76080 -0.00007 0.00012 -0.00024 -0.00012 2.76068 R14 2.06010 -0.00004 -0.00010 0.00000 -0.00010 2.06001 R15 2.05928 -0.00004 -0.00006 -0.00001 -0.00007 2.05921 R16 2.05657 -0.00004 -0.00006 -0.00003 -0.00009 2.05648 R17 2.69497 0.00008 0.00032 -0.00012 0.00020 2.69517 R18 1.81778 -0.00017 -0.00016 -0.00006 -0.00022 1.81756 R19 2.45718 -0.00047 0.00039 -0.00056 -0.00017 2.45701 A1 1.89637 -0.00001 0.00017 0.00003 0.00020 1.89658 A2 1.88635 0.00000 0.00001 -0.00014 -0.00013 1.88622 A3 1.92635 -0.00001 -0.00009 -0.00013 -0.00022 1.92613 A4 1.89653 -0.00001 0.00006 -0.00007 -0.00001 1.89652 A5 1.93606 0.00004 0.00010 0.00050 0.00059 1.93666 A6 1.92111 -0.00001 -0.00025 -0.00019 -0.00045 1.92066 A7 1.91844 -0.00003 -0.00015 -0.00002 -0.00018 1.91826 A8 1.98710 -0.00001 0.00013 0.00028 0.00041 1.98751 A9 1.82344 0.00005 0.00006 0.00027 0.00034 1.82378 A10 1.91848 0.00003 0.00013 0.00014 0.00027 1.91875 A11 1.88487 -0.00001 -0.00023 -0.00016 -0.00038 1.88449 A12 1.92714 -0.00004 0.00003 -0.00054 -0.00051 1.92663 A13 1.90036 -0.00001 0.00018 0.00016 0.00035 1.90071 A14 1.89655 0.00000 -0.00044 -0.00017 -0.00060 1.89595 A15 2.01125 -0.00001 -0.00006 0.00015 0.00009 2.01134 A16 1.87675 -0.00001 0.00007 -0.00007 0.00001 1.87676 A17 1.89347 0.00004 0.00047 0.00028 0.00075 1.89422 A18 1.88115 -0.00001 -0.00023 -0.00038 -0.00061 1.88054 A19 1.95064 -0.00003 -0.00017 -0.00037 -0.00054 1.95010 A20 1.97924 0.00000 0.00004 -0.00002 0.00002 1.97927 A21 1.85290 0.00002 0.00002 0.00009 0.00011 1.85301 A22 1.92498 0.00002 0.00007 0.00007 0.00014 1.92512 A23 1.84351 0.00000 -0.00012 0.00025 0.00013 1.84364 A24 1.90563 -0.00002 0.00015 0.00002 0.00017 1.90579 A25 1.93119 0.00000 0.00001 0.00006 0.00007 1.93126 A26 1.91471 0.00000 -0.00010 -0.00006 -0.00016 1.91455 A27 1.92392 0.00002 0.00000 0.00008 0.00009 1.92400 A28 1.89537 -0.00001 0.00006 -0.00006 -0.00001 1.89536 A29 1.90341 0.00000 0.00005 0.00001 0.00006 1.90348 A30 1.89461 -0.00001 -0.00001 -0.00004 -0.00005 1.89456 A31 1.88794 -0.00007 -0.00046 0.00009 -0.00037 1.88757 A32 1.76942 0.00000 -0.00053 0.00052 -0.00001 1.76941 A33 1.95472 -0.00001 -0.00015 -0.00015 -0.00029 1.95443 D1 -1.01059 0.00001 0.00337 0.00392 0.00729 -1.00330 D2 1.15033 0.00002 0.00352 0.00429 0.00781 1.15815 D3 -3.02910 0.00001 0.00367 0.00397 0.00764 -3.02147 D4 -3.11344 0.00001 0.00314 0.00365 0.00679 -3.10665 D5 -0.95252 0.00002 0.00329 0.00402 0.00731 -0.94520 D6 1.15123 0.00000 0.00344 0.00370 0.00714 1.15837 D7 1.07016 0.00000 0.00317 0.00355 0.00671 1.07687 D8 -3.05211 0.00001 0.00332 0.00392 0.00723 -3.04487 D9 -0.94836 -0.00001 0.00347 0.00359 0.00706 -0.94130 D10 3.05505 0.00001 0.00503 0.00346 0.00849 3.06354 D11 1.01576 0.00002 0.00508 0.00354 0.00862 1.02438 D12 -1.09671 0.00004 0.00574 0.00406 0.00980 -1.08691 D13 -1.06723 -0.00001 0.00502 0.00374 0.00876 -1.05847 D14 -3.10653 0.00000 0.00508 0.00382 0.00890 -3.09763 D15 1.06419 0.00002 0.00574 0.00434 0.01008 1.07427 D16 1.01052 -0.00003 0.00484 0.00330 0.00815 1.01867 D17 -1.02877 -0.00002 0.00490 0.00338 0.00828 -1.02049 D18 -3.14124 0.00001 0.00556 0.00390 0.00946 -3.13178 D19 2.90926 0.00000 0.00052 0.00117 0.00169 2.91095 D20 0.86743 0.00001 0.00076 0.00114 0.00190 0.86933 D21 -1.23063 0.00000 0.00073 0.00138 0.00211 -1.22852 D22 0.94414 0.00000 0.00246 0.00423 0.00669 0.95083 D23 3.13330 0.00001 0.00245 0.00399 0.00645 3.13975 D24 -1.05752 0.00000 0.00268 0.00406 0.00674 -1.05078 D25 3.07926 0.00001 0.00302 0.00476 0.00778 3.08704 D26 -1.01476 0.00001 0.00301 0.00453 0.00754 -1.00722 D27 1.07760 0.00001 0.00324 0.00460 0.00783 1.08543 D28 -1.17668 0.00002 0.00323 0.00463 0.00786 -1.16881 D29 1.01248 0.00002 0.00323 0.00440 0.00762 1.02010 D30 3.10484 0.00001 0.00345 0.00446 0.00792 3.11276 D31 0.96611 0.00001 0.00032 0.00098 0.00130 0.96741 D32 -1.12478 0.00002 0.00031 0.00105 0.00136 -1.12342 D33 3.07299 0.00002 0.00038 0.00109 0.00147 3.07447 D34 -3.11425 -0.00001 0.00018 0.00051 0.00070 -3.11355 D35 1.07805 0.00000 0.00017 0.00059 0.00076 1.07881 D36 -1.00736 0.00000 0.00025 0.00063 0.00088 -1.00649 D37 -1.09596 -0.00001 0.00017 0.00087 0.00103 -1.09492 D38 3.09634 0.00000 0.00015 0.00094 0.00110 3.09744 D39 1.01093 0.00000 0.00023 0.00098 0.00121 1.01214 D40 2.84189 -0.00001 0.00002 -0.00058 -0.00056 2.84133 D41 0.76826 0.00001 0.00026 -0.00031 -0.00006 0.76820 D42 -1.30162 -0.00001 0.00016 -0.00054 -0.00037 -1.30199 D43 2.05727 0.00002 0.00103 0.00061 0.00164 2.05892 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000059 0.000300 YES Maximum Displacement 0.036351 0.001800 NO RMS Displacement 0.009998 0.001200 NO Predicted change in Energy=-1.051461D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.283196 2.317643 0.595585 2 6 0 -1.222150 1.780398 0.719069 3 1 0 -1.390841 1.612371 1.783568 4 1 0 -2.023359 2.408166 0.334399 5 6 0 -1.181955 0.466970 -0.037791 6 1 0 -0.977142 0.652701 -1.094316 7 6 0 -0.175282 -0.536438 0.519001 8 1 0 -0.269466 -1.474223 -0.031346 9 1 0 -0.426691 -0.740606 1.562701 10 6 0 1.274115 -0.092840 0.470905 11 1 0 1.417779 0.870391 0.960132 12 6 0 2.235332 -1.116944 1.035081 13 1 0 2.115954 -2.075542 0.529932 14 1 0 2.040076 -1.257511 2.097874 15 1 0 3.261859 -0.776673 0.913711 16 8 0 -2.507289 -0.047476 0.069604 17 8 0 -2.645596 -1.117206 -0.863488 18 1 0 -2.826114 -1.858131 -0.277376 19 8 0 1.584339 0.131528 -0.938923 20 8 0 2.659861 0.845712 -1.092879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088814 0.000000 3 H 1.770759 1.090801 0.000000 4 H 1.761982 1.088117 1.770158 0.000000 5 C 2.152655 1.516426 2.161695 2.148192 0.000000 6 H 2.471711 2.149441 3.061752 2.493482 1.092103 7 C 2.857147 2.550234 2.773823 3.481402 1.526511 8 H 3.843368 3.473225 3.752128 4.275846 2.144973 9 H 3.210730 2.774875 2.552424 3.738026 2.142484 10 C 2.872488 3.130806 3.425320 4.140893 2.569910 11 H 2.262908 2.802758 3.019425 3.820697 2.813755 12 C 4.281650 4.522017 4.599839 5.572594 3.916336 13 H 5.006027 5.103625 5.241175 6.105390 4.202723 14 H 4.520640 4.666060 4.483994 5.749655 4.232774 15 H 4.716292 5.165543 5.302056 6.197768 4.711633 16 O 3.288926 2.326910 2.634241 2.516840 1.425727 17 O 4.416787 3.595385 4.003986 3.774964 2.309466 18 H 4.966445 4.099329 4.283910 4.384059 2.857753 19 O 3.259064 3.652957 4.296108 4.451956 2.928642 20 O 3.698523 4.384838 5.026917 5.139157 4.002025 6 7 8 9 10 6 H 0.000000 7 C 2.158662 0.000000 8 H 2.480830 1.091418 0.000000 9 H 3.050252 1.092795 1.761790 0.000000 10 C 2.841462 1.516524 2.131459 2.122348 0.000000 11 H 3.162877 2.170624 3.054020 2.521997 1.089860 12 C 4.240986 2.532664 2.745711 2.739778 1.513612 13 H 4.432689 2.760203 2.523261 3.051837 2.154829 14 H 4.789842 2.814355 3.148734 2.576536 2.142471 15 H 4.903510 3.468061 3.721554 3.745383 2.148216 16 O 2.046046 2.424726 2.655871 2.653047 3.802909 17 O 2.443274 2.889812 2.542817 3.309344 4.265450 18 H 3.223409 3.067246 2.596992 3.223659 4.526373 19 O 2.618578 2.380754 2.615096 3.326107 1.460889 20 O 3.642121 3.542108 3.884573 4.369818 2.290544 11 12 13 14 15 11 H 0.000000 12 C 2.150234 0.000000 13 H 3.057947 1.090109 0.000000 14 H 2.491922 1.089685 1.770134 0.000000 15 H 2.472974 1.088243 1.774105 1.768107 0.000000 16 O 4.128157 4.956648 5.069450 5.124118 5.875995 17 O 4.877207 5.237177 5.052958 5.544805 6.178384 18 H 5.194890 5.281112 5.012290 5.448152 6.296956 19 O 2.044522 2.424699 2.703944 3.370350 2.659165 20 O 2.399631 2.925825 3.385717 3.871509 2.649705 16 17 18 19 20 16 O 0.000000 17 O 1.426222 0.000000 18 H 1.870966 0.961813 0.000000 19 O 4.217889 4.411052 4.883491 0.000000 20 O 5.371088 5.661584 6.170229 1.300195 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 1 0 -0.242157 2.252325 0.758656 2 6 0 -1.185830 1.716322 0.846395 3 1 0 -1.350322 1.468552 1.895871 4 1 0 -1.982729 2.379576 0.516177 5 6 0 -1.163190 0.464680 -0.009424 6 1 0 -0.962353 0.729137 -1.049817 7 6 0 -0.163708 -0.588321 0.462233 8 1 0 -0.270473 -1.480031 -0.157967 9 1 0 -0.411397 -0.869719 1.488716 10 6 0 1.289838 -0.156441 0.439241 11 1 0 1.446001 0.764859 1.000146 12 6 0 2.243698 -1.230201 0.916955 13 1 0 2.111778 -2.145895 0.340379 14 1 0 2.052911 -1.450206 1.967009 15 1 0 3.272945 -0.891593 0.815632 16 8 0 -2.493074 -0.043601 0.066462 17 8 0 -2.647421 -1.036986 -0.945206 18 1 0 -2.832218 -1.819014 -0.416655 19 8 0 1.594515 0.172691 -0.951097 20 8 0 2.676377 0.886117 -1.056477 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5024161 0.8406036 0.7943181 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 492.9073041981 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 = 492.8953990088 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.30D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006313 -0.000347 0.001013 Ang= -0.73 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -497.865017621 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 0.000002989 -0.000011783 -0.000000520 2 6 0.000024649 -0.000003365 -0.000005406 3 1 0.000008030 0.000011800 -0.000000132 4 1 0.000005983 -0.000001263 0.000002189 5 6 -0.000215881 -0.000100148 -0.000002909 6 1 0.000026980 0.000031985 -0.000003922 7 6 0.000119150 -0.000017635 0.000005569 8 1 -0.000035751 0.000024302 0.000032437 9 1 -0.000003851 0.000011077 0.000000857 10 6 -0.000112166 -0.000034445 -0.000058253 11 1 -0.000006915 0.000018827 0.000007943 12 6 0.000025068 0.000025751 -0.000016020 13 1 -0.000001012 0.000004817 0.000002451 14 1 0.000002358 -0.000014874 -0.000006160 15 1 -0.000004346 -0.000009470 0.000014735 16 8 0.000101365 0.000060854 0.000033283 17 8 -0.000017567 -0.000075962 -0.000019774 18 1 0.000012346 0.000058855 -0.000026630 19 8 0.000362928 0.000208703 0.000039707 20 8 -0.000294357 -0.000188025 0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362928 RMS 0.000083823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347045 RMS 0.000043587 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.15D-06 DEPred=-1.05D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-02 DXNew= 9.3358D-01 1.2430D-01 Trust test= 1.09D+00 RLast= 4.14D-02 DXMaxT set to 5.55D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00074 0.00359 0.00408 0.00458 0.00504 Eigenvalues --- 0.00643 0.01238 0.03294 0.03983 0.04363 Eigenvalues --- 0.04827 0.05022 0.05272 0.05609 0.05675 Eigenvalues --- 0.05698 0.05793 0.07752 0.07786 0.08775 Eigenvalues --- 0.12676 0.15906 0.15988 0.16008 0.16012 Eigenvalues --- 0.16047 0.16231 0.16498 0.17092 0.17299 Eigenvalues --- 0.19348 0.20608 0.22538 0.26306 0.27822 Eigenvalues --- 0.29187 0.30097 0.30573 0.32695 0.33871 Eigenvalues --- 0.34067 0.34106 0.34133 0.34148 0.34262 Eigenvalues --- 0.34268 0.34334 0.34394 0.35403 0.35787 Eigenvalues --- 0.39832 0.44105 0.52775 0.69302 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.75338251D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26842 -0.12449 -0.41658 0.23081 0.04184 Iteration 1 RMS(Cart)= 0.00348527 RMS(Int)= 0.00000417 Iteration 2 RMS(Cart)= 0.00000557 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05756 0.00000 -0.00010 0.00007 -0.00002 2.05753 R2 2.06131 0.00000 -0.00005 0.00003 -0.00002 2.06130 R3 2.05624 -0.00001 -0.00008 0.00005 -0.00003 2.05622 R4 2.86563 -0.00001 -0.00006 0.00003 -0.00003 2.86560 R5 2.06378 0.00001 -0.00001 0.00001 0.00000 2.06378 R6 2.88469 0.00002 -0.00010 0.00018 0.00008 2.88477 R7 2.69423 -0.00011 -0.00012 -0.00016 -0.00029 2.69395 R8 2.06248 -0.00003 -0.00016 0.00003 -0.00013 2.06235 R9 2.06508 0.00000 -0.00007 0.00008 0.00001 2.06509 R10 2.86581 -0.00002 -0.00017 0.00006 -0.00011 2.86571 R11 2.05954 0.00002 -0.00001 0.00003 0.00002 2.05955 R12 2.86031 0.00001 -0.00003 -0.00003 -0.00006 2.86025 R13 2.76068 -0.00002 -0.00016 0.00009 -0.00007 2.76061 R14 2.06001 0.00000 -0.00008 0.00005 -0.00003 2.05998 R15 2.05921 0.00000 -0.00008 0.00006 -0.00002 2.05919 R16 2.05648 -0.00001 -0.00008 0.00004 -0.00004 2.05644 R17 2.69517 0.00004 0.00002 0.00012 0.00015 2.69532 R18 1.81756 -0.00006 -0.00027 0.00013 -0.00014 1.81743 R19 2.45701 -0.00035 -0.00052 -0.00003 -0.00056 2.45646 A1 1.89658 0.00000 -0.00002 0.00001 -0.00001 1.89656 A2 1.88622 0.00001 -0.00004 0.00003 -0.00001 1.88621 A3 1.92613 -0.00002 -0.00009 -0.00014 -0.00023 1.92590 A4 1.89652 -0.00001 0.00004 -0.00001 0.00003 1.89654 A5 1.93666 0.00002 0.00015 0.00012 0.00028 1.93694 A6 1.92066 0.00001 -0.00005 0.00000 -0.00005 1.92061 A7 1.91826 0.00000 -0.00025 -0.00016 -0.00041 1.91785 A8 1.98751 -0.00007 -0.00015 -0.00012 -0.00026 1.98725 A9 1.82378 0.00003 0.00024 0.00007 0.00032 1.82409 A10 1.91875 0.00002 0.00006 -0.00003 0.00003 1.91879 A11 1.88449 -0.00001 0.00001 0.00017 0.00018 1.88467 A12 1.92663 0.00003 0.00009 0.00008 0.00018 1.92680 A13 1.90071 -0.00001 0.00008 -0.00001 0.00007 1.90078 A14 1.89595 0.00000 -0.00020 -0.00016 -0.00036 1.89559 A15 2.01134 -0.00002 -0.00007 0.00002 -0.00006 2.01128 A16 1.87676 -0.00001 -0.00004 -0.00003 -0.00007 1.87669 A17 1.89422 0.00004 0.00049 0.00020 0.00069 1.89491 A18 1.88054 0.00000 -0.00026 -0.00002 -0.00028 1.88026 A19 1.95010 -0.00003 -0.00024 -0.00010 -0.00034 1.94975 A20 1.97927 0.00000 0.00003 0.00004 0.00007 1.97934 A21 1.85301 0.00005 0.00007 0.00044 0.00051 1.85352 A22 1.92512 0.00002 0.00008 -0.00009 -0.00001 1.92511 A23 1.84364 0.00000 0.00001 -0.00006 -0.00006 1.84358 A24 1.90579 -0.00004 0.00006 -0.00022 -0.00016 1.90563 A25 1.93126 -0.00001 0.00001 -0.00009 -0.00008 1.93117 A26 1.91455 0.00001 -0.00001 0.00004 0.00004 1.91459 A27 1.92400 0.00002 0.00013 0.00002 0.00015 1.92415 A28 1.89536 -0.00001 -0.00007 -0.00002 -0.00009 1.89527 A29 1.90348 0.00000 0.00001 0.00001 0.00002 1.90349 A30 1.89456 -0.00001 -0.00007 0.00004 -0.00003 1.89453 A31 1.88757 0.00000 -0.00024 0.00007 -0.00017 1.88740 A32 1.76941 -0.00003 -0.00015 -0.00012 -0.00027 1.76914 A33 1.95443 0.00010 -0.00001 0.00041 0.00040 1.95483 D1 -1.00330 0.00001 0.00131 0.00081 0.00212 -1.00117 D2 1.15815 -0.00002 0.00110 0.00056 0.00166 1.15981 D3 -3.02147 0.00000 0.00129 0.00065 0.00194 -3.01953 D4 -3.10665 0.00002 0.00130 0.00082 0.00211 -3.10453 D5 -0.94520 -0.00001 0.00108 0.00057 0.00165 -0.94356 D6 1.15837 0.00001 0.00128 0.00065 0.00193 1.16030 D7 1.07687 0.00001 0.00118 0.00076 0.00193 1.07880 D8 -3.04487 -0.00002 0.00096 0.00051 0.00147 -3.04340 D9 -0.94130 0.00000 0.00116 0.00059 0.00175 -0.93955 D10 3.06354 0.00001 0.00189 0.00091 0.00281 3.06634 D11 1.02438 0.00002 0.00201 0.00104 0.00305 1.02743 D12 -1.08691 0.00004 0.00254 0.00118 0.00372 -1.08319 D13 -1.05847 -0.00003 0.00151 0.00059 0.00210 -1.05637 D14 -3.09763 -0.00002 0.00162 0.00072 0.00235 -3.09528 D15 1.07427 0.00000 0.00216 0.00086 0.00301 1.07728 D16 1.01867 -0.00001 0.00161 0.00084 0.00245 1.02112 D17 -1.02049 0.00000 0.00173 0.00097 0.00270 -1.01779 D18 -3.13178 0.00002 0.00226 0.00110 0.00337 -3.12841 D19 2.91095 0.00001 -0.00021 -0.00023 -0.00044 2.91052 D20 0.86933 0.00000 -0.00005 -0.00016 -0.00020 0.86913 D21 -1.22852 -0.00004 -0.00019 -0.00028 -0.00046 -1.22898 D22 0.95083 0.00000 0.00107 0.00123 0.00230 0.95313 D23 3.13975 0.00000 0.00101 0.00105 0.00207 -3.14137 D24 -1.05078 -0.00001 0.00115 0.00110 0.00225 -1.04853 D25 3.08704 0.00000 0.00150 0.00139 0.00288 3.08993 D26 -1.00722 0.00000 0.00144 0.00121 0.00265 -1.00457 D27 1.08543 -0.00001 0.00157 0.00126 0.00283 1.08826 D28 -1.16881 0.00001 0.00157 0.00144 0.00301 -1.16580 D29 1.02010 0.00002 0.00151 0.00126 0.00277 1.02288 D30 3.11276 0.00000 0.00164 0.00132 0.00296 3.11572 D31 0.96741 0.00002 0.00054 0.00092 0.00146 0.96887 D32 -1.12342 0.00003 0.00063 0.00097 0.00161 -1.12181 D33 3.07447 0.00002 0.00064 0.00089 0.00153 3.07600 D34 -3.11355 0.00000 0.00031 0.00074 0.00105 -3.11250 D35 1.07881 0.00001 0.00040 0.00080 0.00120 1.08001 D36 -1.00649 0.00000 0.00041 0.00071 0.00112 -1.00537 D37 -1.09492 -0.00002 0.00040 0.00049 0.00088 -1.09404 D38 3.09744 -0.00001 0.00049 0.00054 0.00103 3.09847 D39 1.01214 -0.00002 0.00050 0.00045 0.00095 1.01309 D40 2.84133 -0.00001 -0.00059 -0.00031 -0.00090 2.84043 D41 0.76820 0.00000 -0.00035 -0.00037 -0.00072 0.76748 D42 -1.30199 0.00000 -0.00048 -0.00012 -0.00060 -1.30259 D43 2.05892 0.00000 0.00026 0.00038 0.00064 2.05956 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.012227 0.001800 NO RMS Displacement 0.003486 0.001200 NO Predicted change in Energy=-3.193573D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.281512 2.317254 0.589115 2 6 0 -1.220197 1.780436 0.716329 3 1 0 -1.385800 1.614421 1.781619 4 1 0 -2.022379 2.407648 0.332824 5 6 0 -1.182243 0.465809 -0.038535 6 1 0 -0.978334 0.650124 -1.095483 7 6 0 -0.175484 -0.537364 0.518642 8 1 0 -0.269043 -1.475093 -0.031774 9 1 0 -0.427777 -0.741671 1.562108 10 6 0 1.273595 -0.092726 0.472387 11 1 0 1.416099 0.869191 0.964549 12 6 0 2.235278 -1.117636 1.034214 13 1 0 2.117746 -2.074505 0.525404 14 1 0 2.038638 -1.262411 2.096176 15 1 0 3.261577 -0.775761 0.915651 16 8 0 -2.507697 -0.047449 0.071026 17 8 0 -2.647751 -1.118090 -0.860878 18 1 0 -2.828659 -1.857979 -0.273698 19 8 0 1.584919 0.136053 -0.936451 20 8 0 2.659257 0.852041 -1.087779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088801 0.000000 3 H 1.770732 1.090792 0.000000 4 H 1.761952 1.088103 1.770155 0.000000 5 C 2.152465 1.516411 2.161875 2.148133 0.000000 6 H 2.470375 2.149132 3.061636 2.493789 1.092104 7 C 2.857456 2.550040 2.773113 3.481185 1.526553 8 H 3.842857 3.473157 3.752417 4.275838 2.145012 9 H 3.213273 2.775661 2.552873 3.737928 2.142261 10 C 2.870537 3.128457 3.420646 4.139419 2.569852 11 H 2.262680 2.800364 3.012243 3.819563 2.814298 12 C 4.281450 4.521082 4.597277 5.572003 3.916316 13 H 5.004802 5.102832 5.240333 6.104705 4.202517 14 H 4.524194 4.667216 4.483513 5.750705 4.232943 15 H 4.714536 5.163349 5.297262 6.196288 4.711635 16 O 3.288789 2.327065 2.635638 2.516261 1.425575 17 O 4.416237 3.595406 4.005236 3.774499 2.309263 18 H 4.966384 4.099435 4.285292 4.383324 2.857617 19 O 3.250931 3.647514 4.289365 4.447899 2.927828 20 O 3.688759 4.378000 5.017684 5.133784 4.000901 6 7 8 9 10 6 H 0.000000 7 C 2.158725 0.000000 8 H 2.480144 1.091350 0.000000 9 H 3.050081 1.092801 1.761694 0.000000 10 C 2.842750 1.516467 2.131865 2.122095 0.000000 11 H 3.166233 2.170338 3.054182 2.520284 1.089869 12 C 4.241212 2.532647 2.745129 2.740782 1.513580 13 H 4.431319 2.760752 2.523194 3.054651 2.154728 14 H 4.790261 2.813653 3.146236 2.576743 2.142462 15 H 4.904555 3.468118 3.721822 3.745718 2.148277 16 O 2.046046 2.424787 2.657124 2.651667 3.802803 17 O 2.443066 2.890055 2.544231 3.307693 4.266839 18 H 3.223292 3.067761 2.599377 3.221888 4.527830 19 O 2.619126 2.381135 2.617519 3.326280 1.460852 20 O 3.643198 3.542145 3.886598 4.369393 2.290582 11 12 13 14 15 11 H 0.000000 12 C 2.150206 0.000000 13 H 3.057860 1.090092 0.000000 14 H 2.492360 1.089674 1.770051 0.000000 15 H 2.472660 1.088222 1.774086 1.768063 0.000000 16 O 4.127322 4.956697 5.070517 5.123137 5.876084 17 O 4.878150 5.237876 5.054351 5.543215 6.180081 18 H 5.195063 5.282253 5.015213 5.446245 6.298946 19 O 2.044455 2.424505 2.703237 3.370221 2.659487 20 O 2.399539 2.926131 3.385302 3.872163 2.650710 16 17 18 19 20 16 O 0.000000 17 O 1.426300 0.000000 18 H 1.870794 0.961740 0.000000 19 O 4.218790 4.415210 4.888258 0.000000 20 O 5.371157 5.665442 6.174476 1.299901 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 1 0 -0.237159 2.248975 0.760361 2 6 0 -1.181145 1.713902 0.850228 3 1 0 -1.342248 1.464038 1.899724 4 1 0 -1.978384 2.378813 0.524236 5 6 0 -1.162756 0.464340 -0.008702 6 1 0 -0.963091 0.731349 -1.048669 7 6 0 -0.164217 -0.591564 0.458579 8 1 0 -0.271795 -1.480596 -0.165196 9 1 0 -0.412572 -0.876878 1.483826 10 6 0 1.289550 -0.160487 0.438430 11 1 0 1.445996 0.756833 1.005761 12 6 0 2.242796 -1.237939 0.908900 13 1 0 2.111279 -2.149154 0.325211 14 1 0 2.050882 -1.466025 1.957010 15 1 0 3.272210 -0.898815 0.811289 16 8 0 -2.493315 -0.041600 0.068144 17 8 0 -2.651190 -1.031721 -0.946287 18 1 0 -2.837027 -1.814683 -0.419619 19 8 0 1.595020 0.178142 -0.949412 20 8 0 2.676552 0.892258 -1.049763 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5045562 0.8409748 0.7938226 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 492.9365562684 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 = 492.9246469243 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.30D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002285 -0.000177 0.000402 Ang= -0.27 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -497.865017984 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 0.000004483 0.000002073 0.000001612 2 6 0.000008501 0.000013261 0.000000710 3 1 -0.000001262 0.000003532 0.000006918 4 1 -0.000002242 0.000006341 0.000000072 5 6 -0.000120326 -0.000028004 -0.000000803 6 1 0.000010502 0.000006051 -0.000009062 7 6 0.000056850 0.000000290 0.000000153 8 1 -0.000011966 -0.000007043 0.000002348 9 1 0.000005372 0.000003248 0.000005307 10 6 -0.000035492 0.000004030 -0.000011243 11 1 0.000000434 0.000012993 0.000007960 12 6 0.000017028 0.000001648 0.000005160 13 1 0.000001471 -0.000006663 -0.000004304 14 1 0.000000777 -0.000010648 0.000004663 15 1 0.000004979 -0.000001069 0.000003319 16 8 0.000073504 0.000038035 -0.000001918 17 8 -0.000009266 -0.000016073 -0.000011750 18 1 -0.000001723 -0.000013197 -0.000003231 19 8 0.000077168 0.000038110 -0.000013264 20 8 -0.000078794 -0.000046917 0.000017351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120326 RMS 0.000027502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093199 RMS 0.000014737 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.63D-07 DEPred=-3.19D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.37D-02 DXMaxT set to 5.55D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00080 0.00342 0.00401 0.00446 0.00510 Eigenvalues --- 0.00636 0.01232 0.03273 0.03990 0.04186 Eigenvalues --- 0.04825 0.05033 0.05306 0.05595 0.05679 Eigenvalues --- 0.05697 0.05780 0.07758 0.07812 0.08735 Eigenvalues --- 0.12528 0.15786 0.15966 0.15989 0.16011 Eigenvalues --- 0.16060 0.16087 0.16341 0.17026 0.17381 Eigenvalues --- 0.19400 0.20341 0.22677 0.26302 0.27968 Eigenvalues --- 0.29009 0.30240 0.31014 0.32569 0.33882 Eigenvalues --- 0.34042 0.34116 0.34127 0.34142 0.34275 Eigenvalues --- 0.34293 0.34334 0.34382 0.35462 0.36246 Eigenvalues --- 0.38625 0.45007 0.56191 0.58299 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.58368886D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19684 -0.10538 -0.20986 0.11836 0.00004 Iteration 1 RMS(Cart)= 0.00078850 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05753 0.00001 -0.00002 0.00003 0.00001 2.05754 R2 2.06130 0.00001 0.00000 0.00001 0.00001 2.06131 R3 2.05622 0.00001 -0.00001 0.00002 0.00001 2.05622 R4 2.86560 0.00003 0.00002 0.00006 0.00008 2.86568 R5 2.06378 0.00001 0.00001 0.00001 0.00002 2.06380 R6 2.88477 0.00004 0.00004 0.00010 0.00015 2.88491 R7 2.69395 -0.00006 -0.00016 -0.00008 -0.00023 2.69372 R8 2.06235 0.00001 -0.00003 0.00003 0.00000 2.06235 R9 2.06509 0.00000 0.00000 0.00000 0.00000 2.06510 R10 2.86571 -0.00002 -0.00007 -0.00001 -0.00008 2.86562 R11 2.05955 0.00001 0.00001 0.00003 0.00004 2.05959 R12 2.86025 0.00003 -0.00002 0.00010 0.00008 2.86033 R13 2.76061 -0.00001 -0.00005 0.00002 -0.00003 2.76058 R14 2.05998 0.00001 -0.00001 0.00002 0.00001 2.05999 R15 2.05919 0.00001 -0.00001 0.00002 0.00001 2.05919 R16 2.05644 0.00000 -0.00002 0.00002 0.00000 2.05644 R17 2.69532 0.00003 0.00003 0.00007 0.00010 2.69542 R18 1.81743 0.00001 -0.00005 0.00004 -0.00001 1.81742 R19 2.45646 -0.00009 -0.00025 0.00002 -0.00023 2.45623 A1 1.89656 0.00000 -0.00003 0.00000 -0.00003 1.89653 A2 1.88621 0.00000 -0.00002 0.00000 -0.00001 1.88619 A3 1.92590 0.00000 -0.00004 -0.00001 -0.00005 1.92585 A4 1.89654 0.00000 0.00000 -0.00001 -0.00001 1.89653 A5 1.93694 0.00001 0.00007 -0.00001 0.00006 1.93700 A6 1.92061 0.00001 0.00002 0.00002 0.00004 1.92065 A7 1.91785 0.00000 -0.00008 -0.00005 -0.00014 1.91772 A8 1.98725 -0.00001 -0.00005 -0.00002 -0.00008 1.98717 A9 1.82409 0.00001 0.00010 0.00009 0.00018 1.82428 A10 1.91879 0.00000 0.00001 -0.00009 -0.00008 1.91871 A11 1.88467 0.00000 0.00004 0.00003 0.00007 1.88473 A12 1.92680 0.00000 0.00000 0.00007 0.00006 1.92687 A13 1.90078 -0.00001 -0.00001 -0.00003 -0.00004 1.90074 A14 1.89559 0.00000 -0.00003 -0.00003 -0.00006 1.89553 A15 2.01128 0.00001 0.00000 0.00005 0.00004 2.01133 A16 1.87669 0.00000 -0.00004 0.00000 -0.00003 1.87665 A17 1.89491 0.00001 0.00013 0.00009 0.00021 1.89512 A18 1.88026 -0.00001 -0.00005 -0.00008 -0.00013 1.88013 A19 1.94975 -0.00001 -0.00007 -0.00001 -0.00009 1.94967 A20 1.97934 0.00001 0.00001 0.00005 0.00006 1.97939 A21 1.85352 0.00000 0.00012 -0.00003 0.00009 1.85362 A22 1.92511 0.00000 0.00000 0.00003 0.00003 1.92514 A23 1.84358 0.00000 0.00000 0.00000 0.00000 1.84359 A24 1.90563 -0.00001 -0.00006 -0.00003 -0.00010 1.90553 A25 1.93117 0.00000 -0.00002 -0.00003 -0.00006 1.93112 A26 1.91459 0.00001 0.00002 0.00007 0.00009 1.91468 A27 1.92415 0.00000 0.00004 0.00001 0.00005 1.92420 A28 1.89527 -0.00001 -0.00004 -0.00003 -0.00006 1.89521 A29 1.90349 0.00000 0.00000 -0.00003 -0.00003 1.90347 A30 1.89453 -0.00001 -0.00001 0.00001 0.00000 1.89453 A31 1.88740 0.00002 -0.00002 0.00005 0.00003 1.88743 A32 1.76914 0.00002 0.00001 0.00005 0.00005 1.76920 A33 1.95483 -0.00002 0.00010 -0.00012 -0.00002 1.95481 D1 -1.00117 0.00000 0.00018 0.00004 0.00022 -1.00095 D2 1.15981 0.00000 0.00009 -0.00013 -0.00005 1.15976 D3 -3.01953 0.00000 0.00012 -0.00001 0.00011 -3.01942 D4 -3.10453 0.00000 0.00020 0.00005 0.00025 -3.10429 D5 -0.94356 0.00000 0.00011 -0.00013 -0.00002 -0.94357 D6 1.16030 0.00000 0.00014 0.00000 0.00014 1.16044 D7 1.07880 0.00000 0.00014 0.00005 0.00020 1.07900 D8 -3.04340 0.00000 0.00005 -0.00012 -0.00007 -3.04347 D9 -0.93955 0.00000 0.00009 0.00000 0.00009 -0.93946 D10 3.06634 0.00000 -0.00002 0.00013 0.00011 3.06646 D11 1.02743 0.00001 0.00005 0.00016 0.00021 1.02764 D12 -1.08319 0.00001 0.00014 0.00025 0.00040 -1.08279 D13 -1.05637 -0.00001 -0.00016 -0.00002 -0.00018 -1.05656 D14 -3.09528 0.00000 -0.00009 0.00000 -0.00009 -3.09537 D15 1.07728 0.00000 0.00000 0.00010 0.00010 1.07738 D16 1.02112 -0.00001 -0.00011 -0.00001 -0.00011 1.02101 D17 -1.01779 0.00000 -0.00004 0.00002 -0.00002 -1.01781 D18 -3.12841 0.00000 0.00005 0.00012 0.00017 -3.12824 D19 2.91052 0.00000 -0.00014 0.00000 -0.00015 2.91037 D20 0.86913 0.00000 -0.00011 0.00000 -0.00011 0.86902 D21 -1.22898 0.00000 -0.00015 0.00005 -0.00009 -1.22907 D22 0.95313 0.00000 0.00040 0.00043 0.00083 0.95397 D23 -3.14137 0.00001 0.00035 0.00049 0.00085 -3.14053 D24 -1.04853 0.00000 0.00036 0.00046 0.00082 -1.04771 D25 3.08993 0.00000 0.00049 0.00049 0.00098 3.09091 D26 -1.00457 0.00000 0.00044 0.00055 0.00099 -1.00358 D27 1.08826 0.00000 0.00045 0.00052 0.00097 1.08923 D28 -1.16580 0.00000 0.00048 0.00050 0.00098 -1.16482 D29 1.02288 0.00000 0.00043 0.00056 0.00099 1.02387 D30 3.11572 0.00000 0.00044 0.00052 0.00097 3.11668 D31 0.96887 0.00000 0.00035 0.00041 0.00076 0.96963 D32 -1.12181 0.00001 0.00040 0.00041 0.00081 -1.12100 D33 3.07600 0.00000 0.00037 0.00035 0.00072 3.07672 D34 -3.11250 0.00000 0.00026 0.00045 0.00071 -3.11179 D35 1.08001 0.00000 0.00031 0.00045 0.00076 1.08077 D36 -1.00537 0.00000 0.00028 0.00039 0.00067 -1.00470 D37 -1.09404 0.00000 0.00023 0.00044 0.00067 -1.09337 D38 3.09847 0.00000 0.00028 0.00045 0.00072 3.09919 D39 1.01309 0.00000 0.00025 0.00038 0.00063 1.01372 D40 2.84043 -0.00001 -0.00031 -0.00042 -0.00073 2.83970 D41 0.76748 0.00000 -0.00029 -0.00039 -0.00068 0.76680 D42 -1.30259 0.00000 -0.00026 -0.00041 -0.00066 -1.30325 D43 2.05956 0.00000 0.00093 -0.00097 -0.00005 2.05951 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003109 0.001800 NO RMS Displacement 0.000789 0.001200 YES Predicted change in Energy=-5.743282D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.281200 2.317198 0.588099 2 6 0 -1.219972 1.780620 0.715721 3 1 0 -1.385411 1.615163 1.781127 4 1 0 -2.022090 2.407829 0.332071 5 6 0 -1.182333 0.465620 -0.038594 6 1 0 -0.978323 0.649574 -1.095599 7 6 0 -0.175519 -0.537415 0.518944 8 1 0 -0.269196 -1.475351 -0.031095 9 1 0 -0.427843 -0.741307 1.562486 10 6 0 1.273515 -0.092773 0.472760 11 1 0 1.415996 0.868883 0.965481 12 6 0 2.235357 -1.117991 1.033865 13 1 0 2.118275 -2.074343 0.523965 14 1 0 2.038420 -1.264056 2.095600 15 1 0 3.261607 -0.775719 0.916024 16 8 0 -2.507706 -0.047477 0.071112 17 8 0 -2.647890 -1.118390 -0.860542 18 1 0 -2.828798 -1.858146 -0.273203 19 8 0 1.584793 0.136820 -0.935940 20 8 0 2.658551 0.853552 -1.086835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088805 0.000000 3 H 1.770720 1.090796 0.000000 4 H 1.761948 1.088105 1.770153 0.000000 5 C 2.152470 1.516454 2.161960 2.148199 0.000000 6 H 2.470180 2.149078 3.061639 2.493823 1.092117 7 C 2.857406 2.550076 2.773182 3.481266 1.526631 8 H 3.842782 3.473190 3.752514 4.275934 2.145051 9 H 3.213314 2.775715 2.552977 3.737995 2.142285 10 C 2.870262 3.128275 3.420345 4.139301 2.569917 11 H 2.262855 2.800352 3.011660 3.819686 2.814623 12 C 4.281622 4.521333 4.597661 5.572232 3.916452 13 H 5.004721 5.103077 5.241062 6.104859 4.202606 14 H 4.525327 4.668108 4.484576 5.751567 4.233180 15 H 4.714357 5.163288 5.297122 6.196244 4.711775 16 O 3.288814 2.327170 2.635919 2.516436 1.425454 17 O 4.416225 3.595526 4.005568 3.774675 2.309230 18 H 4.966447 4.099623 4.285734 4.383569 2.857582 19 O 3.249411 3.646472 4.288363 4.446901 2.927512 20 O 3.686435 4.376254 5.015864 5.132005 4.000211 6 7 8 9 10 6 H 0.000000 7 C 2.158747 0.000000 8 H 2.480189 1.091349 0.000000 9 H 3.050081 1.092803 1.761672 0.000000 10 C 2.842816 1.516423 2.131982 2.121961 0.000000 11 H 3.166846 2.170251 3.054254 2.519696 1.089888 12 C 4.241066 2.532693 2.744929 2.741161 1.513622 13 H 4.430759 2.761098 2.523272 3.055851 2.154730 14 H 4.790247 2.813428 3.145246 2.576806 2.142567 15 H 4.904599 3.468183 3.721974 3.745816 2.148351 16 O 2.045998 2.424808 2.657103 2.651684 3.802763 17 O 2.443031 2.890178 2.544324 3.307849 4.266966 18 H 3.223237 3.067853 2.599368 3.222060 4.527911 19 O 2.618772 2.381171 2.618228 3.326250 1.460836 20 O 3.642600 3.541930 3.887168 4.369016 2.290457 11 12 13 14 15 11 H 0.000000 12 C 2.150278 0.000000 13 H 3.057893 1.090099 0.000000 14 H 2.492791 1.089679 1.770022 0.000000 15 H 2.472538 1.088222 1.774075 1.768067 0.000000 16 O 4.127354 4.956767 5.070795 5.123074 5.876155 17 O 4.878399 5.237831 5.054407 5.542697 6.180272 18 H 5.195123 5.282227 5.015551 5.445548 6.299123 19 O 2.044458 2.424442 2.702808 3.370233 2.659738 20 O 2.399203 2.926336 3.385135 3.872559 2.651347 16 17 18 19 20 16 O 0.000000 17 O 1.426354 0.000000 18 H 1.870876 0.961735 0.000000 19 O 4.218610 4.415522 4.888650 0.000000 20 O 5.370559 5.665516 6.174650 1.299781 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 1 0 -0.236241 2.248339 0.760864 2 6 0 -1.180394 1.713583 0.850897 3 1 0 -1.341224 1.463522 1.900392 4 1 0 -1.977492 2.378891 0.525364 5 6 0 -1.162679 0.464238 -0.008437 6 1 0 -0.963016 0.731620 -1.048322 7 6 0 -0.164212 -0.592089 0.458295 8 1 0 -0.272163 -1.480877 -0.165760 9 1 0 -0.412499 -0.877705 1.483476 10 6 0 1.289588 -0.161271 0.438326 11 1 0 1.446265 0.755296 1.006847 12 6 0 2.242851 -1.239497 0.907121 13 1 0 2.111529 -2.149657 0.321732 14 1 0 2.050731 -1.469584 1.954761 15 1 0 3.272275 -0.900157 0.810364 16 8 0 -2.493237 -0.041362 0.068383 17 8 0 -2.651574 -1.030995 -0.946527 18 1 0 -2.837480 -1.814191 -0.420240 19 8 0 1.594888 0.179125 -0.949105 20 8 0 2.675971 0.893823 -1.048587 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5045438 0.8411546 0.7937900 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 492.9449326521 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 = 492.9330225380 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.30D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000430 -0.000051 0.000038 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 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) = -497.865018028 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 1 0.000002946 -0.000000605 -0.000000693 2 6 -0.000002307 -0.000000475 0.000001105 3 1 -0.000002739 -0.000000416 0.000004295 4 1 -0.000002690 0.000002772 -0.000001508 5 6 -0.000026075 -0.000003940 -0.000010747 6 1 0.000004317 0.000000309 -0.000004633 7 6 0.000008030 0.000000996 0.000010406 8 1 -0.000001409 -0.000005098 -0.000003399 9 1 -0.000000225 -0.000001648 0.000005524 10 6 -0.000015239 0.000004388 0.000002053 11 1 0.000002236 0.000001758 0.000000708 12 6 0.000002517 0.000000253 0.000002389 13 1 0.000000587 -0.000002740 -0.000003498 14 1 -0.000001705 -0.000002269 0.000002867 15 1 0.000003128 0.000002400 -0.000000486 16 8 0.000018130 0.000001171 -0.000000119 17 8 0.000001919 0.000014263 -0.000006533 18 1 -0.000002674 -0.000011367 0.000008888 19 8 -0.000008876 -0.000015312 -0.000001459 20 8 0.000020129 0.000015560 -0.000005160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026075 RMS 0.000007383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025593 RMS 0.000004608 Search for a local minimum. Step number 10 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -4.42D-08 DEPred=-5.74D-08 R= 7.70D-01 Trust test= 7.70D-01 RLast= 3.85D-03 DXMaxT set to 5.55D-01 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00080 0.00319 0.00385 0.00437 0.00507 Eigenvalues --- 0.00623 0.01234 0.03298 0.03991 0.04172 Eigenvalues --- 0.04822 0.05033 0.05372 0.05581 0.05680 Eigenvalues --- 0.05697 0.05771 0.07775 0.07833 0.08744 Eigenvalues --- 0.12375 0.15441 0.15940 0.15988 0.16010 Eigenvalues --- 0.16052 0.16117 0.16324 0.16928 0.17628 Eigenvalues --- 0.19446 0.20364 0.22795 0.25953 0.28137 Eigenvalues --- 0.28906 0.30312 0.31161 0.32611 0.33888 Eigenvalues --- 0.34043 0.34115 0.34136 0.34166 0.34294 Eigenvalues --- 0.34327 0.34338 0.34359 0.35081 0.36428 Eigenvalues --- 0.36747 0.43959 0.54475 0.66254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.38670264D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11835 -0.09519 -0.05831 0.03830 -0.00315 Iteration 1 RMS(Cart)= 0.00016257 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05754 0.00000 0.00000 0.00000 0.00001 2.05755 R2 2.06131 0.00000 0.00000 0.00001 0.00001 2.06132 R3 2.05622 0.00000 0.00000 0.00001 0.00001 2.05623 R4 2.86568 0.00000 0.00001 0.00001 0.00002 2.86570 R5 2.06380 0.00001 0.00001 0.00001 0.00002 2.06382 R6 2.88491 0.00001 0.00002 0.00003 0.00005 2.88497 R7 2.69372 -0.00002 -0.00004 -0.00004 -0.00008 2.69364 R8 2.06235 0.00001 0.00000 0.00001 0.00002 2.06237 R9 2.06510 0.00001 0.00000 0.00001 0.00002 2.06511 R10 2.86562 0.00000 -0.00001 0.00000 0.00000 2.86562 R11 2.05959 0.00000 0.00001 0.00000 0.00001 2.05960 R12 2.86033 0.00001 0.00001 0.00001 0.00002 2.86035 R13 2.76058 0.00001 0.00000 0.00003 0.00003 2.76061 R14 2.05999 0.00000 0.00000 0.00001 0.00001 2.06000 R15 2.05919 0.00000 0.00000 0.00000 0.00001 2.05920 R16 2.05644 0.00000 0.00000 0.00001 0.00001 2.05645 R17 2.69542 0.00000 0.00001 0.00000 0.00000 2.69542 R18 1.81742 0.00001 0.00000 0.00002 0.00002 1.81744 R19 2.45623 0.00003 -0.00003 0.00004 0.00001 2.45624 A1 1.89653 0.00000 -0.00001 0.00001 0.00000 1.89653 A2 1.88619 0.00000 0.00000 0.00000 0.00000 1.88620 A3 1.92585 0.00000 0.00000 -0.00002 -0.00003 1.92583 A4 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A5 1.93700 0.00000 -0.00001 0.00001 0.00001 1.93700 A6 1.92065 0.00000 0.00002 0.00001 0.00002 1.92068 A7 1.91772 0.00000 -0.00002 0.00002 0.00000 1.91772 A8 1.98717 0.00000 -0.00003 0.00000 -0.00003 1.98714 A9 1.82428 0.00000 0.00002 -0.00003 -0.00001 1.82426 A10 1.91871 0.00000 -0.00002 0.00001 -0.00001 1.91870 A11 1.88473 0.00000 0.00002 0.00004 0.00006 1.88479 A12 1.92687 0.00000 0.00003 -0.00003 0.00000 1.92687 A13 1.90074 0.00000 -0.00001 -0.00002 -0.00003 1.90071 A14 1.89553 0.00000 0.00000 0.00001 0.00002 1.89555 A15 2.01133 0.00000 0.00000 0.00001 0.00001 2.01133 A16 1.87665 0.00000 -0.00001 0.00000 -0.00001 1.87665 A17 1.89512 0.00000 0.00002 0.00001 0.00002 1.89515 A18 1.88013 0.00000 0.00000 -0.00001 -0.00001 1.88012 A19 1.94967 0.00000 0.00000 0.00000 0.00000 1.94967 A20 1.97939 0.00000 0.00001 -0.00001 0.00000 1.97939 A21 1.85362 0.00001 0.00002 0.00005 0.00007 1.85368 A22 1.92514 0.00000 0.00000 0.00000 0.00000 1.92514 A23 1.84359 0.00000 -0.00001 0.00001 0.00000 1.84359 A24 1.90553 -0.00001 -0.00002 -0.00005 -0.00007 1.90547 A25 1.93112 0.00000 -0.00001 -0.00001 -0.00002 1.93109 A26 1.91468 0.00000 0.00002 0.00001 0.00003 1.91471 A27 1.92420 0.00000 0.00001 -0.00001 0.00000 1.92420 A28 1.89521 0.00000 -0.00001 0.00000 -0.00001 1.89520 A29 1.90347 0.00000 0.00000 -0.00001 -0.00001 1.90346 A30 1.89453 0.00000 0.00000 0.00002 0.00002 1.89455 A31 1.88743 0.00001 0.00001 0.00000 0.00001 1.88743 A32 1.76920 0.00000 0.00000 -0.00002 -0.00002 1.76918 A33 1.95481 0.00001 0.00002 0.00001 0.00003 1.95484 D1 -1.00095 0.00000 -0.00016 -0.00005 -0.00021 -1.00116 D2 1.15976 0.00000 -0.00022 -0.00003 -0.00025 1.15951 D3 -3.01942 0.00000 -0.00018 -0.00009 -0.00028 -3.01969 D4 -3.10429 0.00000 -0.00014 -0.00006 -0.00019 -3.10448 D5 -0.94357 0.00000 -0.00020 -0.00004 -0.00023 -0.94381 D6 1.16044 0.00000 -0.00017 -0.00009 -0.00026 1.16018 D7 1.07900 0.00000 -0.00015 -0.00006 -0.00021 1.07879 D8 -3.04347 0.00000 -0.00020 -0.00004 -0.00025 -3.04372 D9 -0.93946 0.00000 -0.00017 -0.00010 -0.00027 -0.93974 D10 3.06646 0.00000 -0.00018 0.00007 -0.00012 3.06634 D11 1.02764 0.00000 -0.00017 0.00007 -0.00010 1.02754 D12 -1.08279 0.00000 -0.00017 0.00007 -0.00010 -1.08290 D13 -1.05656 0.00000 -0.00024 0.00010 -0.00015 -1.05670 D14 -3.09537 0.00000 -0.00023 0.00010 -0.00013 -3.09550 D15 1.07738 0.00000 -0.00023 0.00010 -0.00013 1.07724 D16 1.02101 0.00000 -0.00021 0.00013 -0.00008 1.02093 D17 -1.01781 0.00000 -0.00020 0.00013 -0.00006 -1.01787 D18 -3.12824 0.00000 -0.00020 0.00013 -0.00007 -3.12831 D19 2.91037 0.00000 -0.00008 0.00002 -0.00006 2.91031 D20 0.86902 0.00000 -0.00008 -0.00001 -0.00008 0.86894 D21 -1.22907 0.00000 -0.00009 -0.00002 -0.00011 -1.22918 D22 0.95397 0.00000 -0.00007 0.00020 0.00014 0.95410 D23 -3.14053 0.00000 -0.00006 0.00020 0.00014 -3.14038 D24 -1.04771 0.00000 -0.00007 0.00017 0.00010 -1.04762 D25 3.09091 0.00000 -0.00007 0.00019 0.00012 3.09103 D26 -1.00358 0.00000 -0.00007 0.00019 0.00012 -1.00346 D27 1.08923 0.00000 -0.00007 0.00016 0.00008 1.08931 D28 -1.16482 0.00000 -0.00007 0.00019 0.00012 -1.16470 D29 1.02387 0.00000 -0.00006 0.00019 0.00012 1.02399 D30 3.11668 0.00000 -0.00007 0.00015 0.00008 3.11676 D31 0.96963 0.00000 0.00008 0.00022 0.00030 0.96993 D32 -1.12100 0.00000 0.00009 0.00022 0.00031 -1.12069 D33 3.07672 0.00000 0.00007 0.00020 0.00027 3.07699 D34 -3.11179 0.00000 0.00008 0.00022 0.00031 -3.11149 D35 1.08077 0.00000 0.00009 0.00022 0.00031 1.08108 D36 -1.00470 0.00000 0.00007 0.00020 0.00028 -1.00443 D37 -1.09337 0.00000 0.00006 0.00021 0.00027 -1.09310 D38 3.09919 0.00000 0.00007 0.00020 0.00028 3.09947 D39 1.01372 0.00000 0.00006 0.00018 0.00024 1.01396 D40 2.83970 0.00000 -0.00009 -0.00017 -0.00026 2.83944 D41 0.76680 0.00000 -0.00009 -0.00020 -0.00030 0.76651 D42 -1.30325 0.00000 -0.00008 -0.00019 -0.00026 -1.30352 D43 2.05951 0.00000 -0.00007 0.00032 0.00025 2.05976 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000573 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-6.033816D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5165 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0921 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5266 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4255 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0913 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0928 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5164 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0899 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5136 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4608 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0901 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0897 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0882 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4264 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9617 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2998 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6633 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.0709 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3432 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6633 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9819 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0452 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.877 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.8566 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.5234 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.934 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.9872 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.4012 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.9045 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.6058 -DE/DX = 0.0 ! ! A15 A(5,7,10) 115.2405 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.5244 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.5826 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.7236 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.7077 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.4109 -DE/DX = 0.0 ! ! A21 A(7,10,19) 106.2044 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.3023 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.6297 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.1791 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.6449 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.703 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2484 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.5874 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.0607 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.5486 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.1416 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.3675 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.0022 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -57.3504 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 66.4493 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -172.9999 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -177.8625 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -54.0628 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 66.488 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 61.8222 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -174.3781 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -53.8273 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 175.695 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 58.8794 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -62.0395 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -60.5362 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -177.3518 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 61.7293 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 58.4994 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -58.3162 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -179.2351 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 166.752 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 49.7912 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -70.4207 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 54.6582 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -179.9389 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -60.0296 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 177.0961 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -57.501 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 62.4083 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -66.7394 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 58.6636 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 178.5728 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 55.5556 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -64.2285 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 176.2829 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -178.2926 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 61.9233 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -57.5653 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -62.6455 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 177.5705 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 58.0818 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 162.7026 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 43.9346 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -74.671 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 118.0014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.281200 2.317198 0.588099 2 6 0 -1.219972 1.780620 0.715721 3 1 0 -1.385411 1.615163 1.781127 4 1 0 -2.022090 2.407829 0.332071 5 6 0 -1.182333 0.465620 -0.038594 6 1 0 -0.978323 0.649574 -1.095599 7 6 0 -0.175519 -0.537415 0.518944 8 1 0 -0.269196 -1.475351 -0.031095 9 1 0 -0.427843 -0.741307 1.562486 10 6 0 1.273515 -0.092773 0.472760 11 1 0 1.415996 0.868883 0.965481 12 6 0 2.235357 -1.117991 1.033865 13 1 0 2.118275 -2.074343 0.523965 14 1 0 2.038420 -1.264056 2.095600 15 1 0 3.261607 -0.775719 0.916024 16 8 0 -2.507706 -0.047477 0.071112 17 8 0 -2.647890 -1.118390 -0.860542 18 1 0 -2.828798 -1.858146 -0.273203 19 8 0 1.584793 0.136820 -0.935940 20 8 0 2.658551 0.853552 -1.086835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088805 0.000000 3 H 1.770720 1.090796 0.000000 4 H 1.761948 1.088105 1.770153 0.000000 5 C 2.152470 1.516454 2.161960 2.148199 0.000000 6 H 2.470180 2.149078 3.061639 2.493823 1.092117 7 C 2.857406 2.550076 2.773182 3.481266 1.526631 8 H 3.842782 3.473190 3.752514 4.275934 2.145051 9 H 3.213314 2.775715 2.552977 3.737995 2.142285 10 C 2.870262 3.128275 3.420345 4.139301 2.569917 11 H 2.262855 2.800352 3.011660 3.819686 2.814623 12 C 4.281622 4.521333 4.597661 5.572232 3.916452 13 H 5.004721 5.103077 5.241062 6.104859 4.202606 14 H 4.525327 4.668108 4.484576 5.751567 4.233180 15 H 4.714357 5.163288 5.297122 6.196244 4.711775 16 O 3.288814 2.327170 2.635919 2.516436 1.425454 17 O 4.416225 3.595526 4.005568 3.774675 2.309230 18 H 4.966447 4.099623 4.285734 4.383569 2.857582 19 O 3.249411 3.646472 4.288363 4.446901 2.927512 20 O 3.686435 4.376254 5.015864 5.132005 4.000211 6 7 8 9 10 6 H 0.000000 7 C 2.158747 0.000000 8 H 2.480189 1.091349 0.000000 9 H 3.050081 1.092803 1.761672 0.000000 10 C 2.842816 1.516423 2.131982 2.121961 0.000000 11 H 3.166846 2.170251 3.054254 2.519696 1.089888 12 C 4.241066 2.532693 2.744929 2.741161 1.513622 13 H 4.430759 2.761098 2.523272 3.055851 2.154730 14 H 4.790247 2.813428 3.145246 2.576806 2.142567 15 H 4.904599 3.468183 3.721974 3.745816 2.148351 16 O 2.045998 2.424808 2.657103 2.651684 3.802763 17 O 2.443031 2.890178 2.544324 3.307849 4.266966 18 H 3.223237 3.067853 2.599368 3.222060 4.527911 19 O 2.618772 2.381171 2.618228 3.326250 1.460836 20 O 3.642600 3.541930 3.887168 4.369016 2.290457 11 12 13 14 15 11 H 0.000000 12 C 2.150278 0.000000 13 H 3.057893 1.090099 0.000000 14 H 2.492791 1.089679 1.770022 0.000000 15 H 2.472538 1.088222 1.774075 1.768067 0.000000 16 O 4.127354 4.956767 5.070795 5.123074 5.876155 17 O 4.878399 5.237831 5.054407 5.542697 6.180272 18 H 5.195123 5.282227 5.015551 5.445548 6.299123 19 O 2.044458 2.424442 2.702808 3.370233 2.659738 20 O 2.399203 2.926336 3.385135 3.872559 2.651347 16 17 18 19 20 16 O 0.000000 17 O 1.426354 0.000000 18 H 1.870876 0.961735 0.000000 19 O 4.218610 4.415522 4.888650 0.000000 20 O 5.370559 5.665516 6.174650 1.299781 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 1 0 -0.236241 2.248339 0.760864 2 6 0 -1.180394 1.713583 0.850897 3 1 0 -1.341224 1.463522 1.900392 4 1 0 -1.977492 2.378891 0.525364 5 6 0 -1.162679 0.464238 -0.008437 6 1 0 -0.963016 0.731620 -1.048322 7 6 0 -0.164212 -0.592089 0.458295 8 1 0 -0.272163 -1.480877 -0.165760 9 1 0 -0.412499 -0.877705 1.483476 10 6 0 1.289588 -0.161271 0.438326 11 1 0 1.446265 0.755296 1.006847 12 6 0 2.242851 -1.239497 0.907121 13 1 0 2.111529 -2.149657 0.321732 14 1 0 2.050731 -1.469584 1.954761 15 1 0 3.272275 -0.900157 0.810364 16 8 0 -2.493237 -0.041362 0.068383 17 8 0 -2.651574 -1.030995 -0.946527 18 1 0 -2.837480 -1.814191 -0.420240 19 8 0 1.594888 0.179125 -0.949105 20 8 0 2.675971 0.893823 -1.048587 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5045438 0.8411546 0.7937900 ********************************************************************** 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 -- -19.37469 -19.32381 -19.31674 -19.31434 -10.36351 Alpha occ. eigenvalues -- -10.34983 -10.30186 -10.29434 -10.28795 -1.31030 Alpha occ. eigenvalues -- -1.24022 -1.02852 -0.99716 -0.88937 -0.85642 Alpha occ. eigenvalues -- -0.80681 -0.72401 -0.68743 -0.64352 -0.63068 Alpha occ. eigenvalues -- -0.60127 -0.59111 -0.57234 -0.55243 -0.54074 Alpha occ. eigenvalues -- -0.51516 -0.49737 -0.49051 -0.48741 -0.47778 Alpha occ. eigenvalues -- -0.45205 -0.44545 -0.43454 -0.40287 -0.36964 Alpha occ. eigenvalues -- -0.36860 -0.35198 Alpha virt. eigenvalues -- 0.02591 0.03270 0.03708 0.04319 0.05227 Alpha virt. eigenvalues -- 0.05636 0.05840 0.06376 0.06661 0.07832 Alpha virt. eigenvalues -- 0.08309 0.09701 0.10547 0.10893 0.11142 Alpha virt. eigenvalues -- 0.11610 0.12094 0.12402 0.12828 0.13183 Alpha virt. eigenvalues -- 0.13360 0.13653 0.13770 0.14375 0.14994 Alpha virt. eigenvalues -- 0.15756 0.15914 0.16074 0.16552 0.17422 Alpha virt. eigenvalues -- 0.18338 0.19067 0.19675 0.20087 0.20249 Alpha virt. eigenvalues -- 0.20979 0.21492 0.22250 0.22415 0.22780 Alpha virt. eigenvalues -- 0.23885 0.24150 0.24478 0.25218 0.25720 Alpha virt. eigenvalues -- 0.26061 0.26529 0.26864 0.27358 0.27767 Alpha virt. eigenvalues -- 0.27833 0.28645 0.29186 0.29374 0.30390 Alpha virt. eigenvalues -- 0.30783 0.31113 0.31370 0.32146 0.33061 Alpha virt. eigenvalues -- 0.33593 0.33924 0.34242 0.34995 0.35265 Alpha virt. eigenvalues -- 0.36231 0.36439 0.37392 0.37610 0.37982 Alpha virt. eigenvalues -- 0.38164 0.38921 0.39299 0.39808 0.40329 Alpha virt. eigenvalues -- 0.40428 0.40843 0.41517 0.42018 0.42272 Alpha virt. eigenvalues -- 0.42473 0.43266 0.43763 0.43932 0.44577 Alpha virt. eigenvalues -- 0.44598 0.45322 0.45769 0.46037 0.46347 Alpha virt. eigenvalues -- 0.46532 0.47307 0.47977 0.49048 0.49368 Alpha virt. eigenvalues -- 0.50229 0.50836 0.51570 0.52368 0.52663 Alpha virt. eigenvalues -- 0.53611 0.53925 0.54506 0.54981 0.55725 Alpha virt. eigenvalues -- 0.55875 0.57167 0.57637 0.57865 0.58811 Alpha virt. eigenvalues -- 0.59194 0.59917 0.60782 0.61392 0.62066 Alpha virt. eigenvalues -- 0.62308 0.62724 0.63604 0.64111 0.64859 Alpha virt. eigenvalues -- 0.65874 0.67218 0.67359 0.68520 0.69162 Alpha virt. eigenvalues -- 0.69472 0.70401 0.71442 0.71868 0.73303 Alpha virt. eigenvalues -- 0.73805 0.74357 0.75024 0.75583 0.76420 Alpha virt. eigenvalues -- 0.76781 0.77667 0.78477 0.78864 0.79870 Alpha virt. eigenvalues -- 0.80405 0.81001 0.81726 0.82031 0.83028 Alpha virt. eigenvalues -- 0.83221 0.83932 0.84858 0.85002 0.85883 Alpha virt. eigenvalues -- 0.85986 0.87134 0.87625 0.88553 0.89094 Alpha virt. eigenvalues -- 0.89388 0.89832 0.89981 0.91194 0.92129 Alpha virt. eigenvalues -- 0.92492 0.92645 0.93135 0.93771 0.94913 Alpha virt. eigenvalues -- 0.95562 0.95792 0.97127 0.97694 0.98342 Alpha virt. eigenvalues -- 0.98869 0.99257 0.99905 1.00464 1.00756 Alpha virt. eigenvalues -- 1.01869 1.02268 1.03074 1.03661 1.04236 Alpha virt. eigenvalues -- 1.04539 1.05223 1.05950 1.06675 1.07025 Alpha virt. eigenvalues -- 1.07646 1.08670 1.09127 1.09263 1.10690 Alpha virt. eigenvalues -- 1.10866 1.12293 1.12724 1.13287 1.13538 Alpha virt. eigenvalues -- 1.13866 1.14427 1.15861 1.16507 1.16956 Alpha virt. eigenvalues -- 1.18060 1.19240 1.19952 1.20454 1.21755 Alpha virt. eigenvalues -- 1.22609 1.23675 1.24193 1.25011 1.25283 Alpha virt. eigenvalues -- 1.26027 1.28114 1.28244 1.28909 1.30229 Alpha virt. eigenvalues -- 1.30462 1.31217 1.31835 1.33115 1.34193 Alpha virt. eigenvalues -- 1.34891 1.35493 1.36421 1.36662 1.37711 Alpha virt. eigenvalues -- 1.39128 1.39515 1.40156 1.40691 1.41828 Alpha virt. eigenvalues -- 1.42425 1.43034 1.44650 1.45339 1.45950 Alpha virt. eigenvalues -- 1.46178 1.47529 1.48540 1.49407 1.50577 Alpha virt. eigenvalues -- 1.51241 1.51706 1.53226 1.53719 1.54071 Alpha virt. eigenvalues -- 1.54466 1.54968 1.56569 1.57473 1.57688 Alpha virt. eigenvalues -- 1.58341 1.58974 1.59321 1.59689 1.60502 Alpha virt. eigenvalues -- 1.60855 1.61487 1.62333 1.63150 1.64128 Alpha virt. eigenvalues -- 1.64656 1.66267 1.66821 1.68053 1.68509 Alpha virt. eigenvalues -- 1.68882 1.69348 1.70188 1.70375 1.71614 Alpha virt. eigenvalues -- 1.73430 1.74288 1.74555 1.75044 1.75895 Alpha virt. eigenvalues -- 1.76410 1.77238 1.77897 1.79707 1.80634 Alpha virt. eigenvalues -- 1.81033 1.81959 1.82728 1.84330 1.85573 Alpha virt. eigenvalues -- 1.86169 1.87036 1.87455 1.88607 1.90200 Alpha virt. eigenvalues -- 1.90806 1.91741 1.93163 1.93539 1.94764 Alpha virt. eigenvalues -- 1.95830 1.96885 1.97089 1.98179 1.99510 Alpha virt. eigenvalues -- 2.01381 2.01794 2.04161 2.04589 2.05023 Alpha virt. eigenvalues -- 2.06369 2.07238 2.07510 2.09113 2.10424 Alpha virt. eigenvalues -- 2.11329 2.11876 2.12301 2.13438 2.14164 Alpha virt. eigenvalues -- 2.15440 2.16307 2.16524 2.17780 2.18992 Alpha virt. eigenvalues -- 2.19769 2.20143 2.21210 2.22522 2.23507 Alpha virt. eigenvalues -- 2.25429 2.27347 2.28012 2.28285 2.30074 Alpha virt. eigenvalues -- 2.31054 2.33689 2.34542 2.35004 2.35461 Alpha virt. eigenvalues -- 2.36744 2.37923 2.39320 2.40200 2.41062 Alpha virt. eigenvalues -- 2.43014 2.43993 2.44917 2.46061 2.46701 Alpha virt. eigenvalues -- 2.48291 2.50188 2.51372 2.52558 2.54068 Alpha virt. eigenvalues -- 2.55811 2.57196 2.60065 2.60347 2.64964 Alpha virt. eigenvalues -- 2.66004 2.67239 2.68990 2.70168 2.70704 Alpha virt. eigenvalues -- 2.72897 2.74388 2.76500 2.76699 2.78443 Alpha virt. eigenvalues -- 2.81114 2.82821 2.84393 2.85494 2.89678 Alpha virt. eigenvalues -- 2.90320 2.93015 2.94284 2.96405 2.97374 Alpha virt. eigenvalues -- 2.99896 3.02660 3.03399 3.05868 3.06331 Alpha virt. eigenvalues -- 3.10872 3.13644 3.16974 3.17230 3.18934 Alpha virt. eigenvalues -- 3.20749 3.23516 3.24529 3.25981 3.27902 Alpha virt. eigenvalues -- 3.28600 3.30041 3.31156 3.32652 3.33840 Alpha virt. eigenvalues -- 3.35975 3.38409 3.39646 3.40143 3.42476 Alpha virt. eigenvalues -- 3.43476 3.45204 3.46388 3.47380 3.48346 Alpha virt. eigenvalues -- 3.50144 3.50808 3.51636 3.52746 3.54833 Alpha virt. eigenvalues -- 3.55046 3.56983 3.57738 3.58721 3.60748 Alpha virt. eigenvalues -- 3.60947 3.63027 3.64980 3.66120 3.66649 Alpha virt. eigenvalues -- 3.67493 3.68106 3.70038 3.72649 3.73306 Alpha virt. eigenvalues -- 3.74646 3.75824 3.76340 3.78953 3.79711 Alpha virt. eigenvalues -- 3.81129 3.82435 3.83994 3.85870 3.86610 Alpha virt. eigenvalues -- 3.87745 3.90247 3.91375 3.92275 3.93701 Alpha virt. eigenvalues -- 3.94027 3.95969 3.97637 3.99319 4.00435 Alpha virt. eigenvalues -- 4.01655 4.02629 4.04548 4.05372 4.05892 Alpha virt. eigenvalues -- 4.07487 4.08389 4.09397 4.11635 4.12362 Alpha virt. eigenvalues -- 4.13942 4.14875 4.16455 4.17657 4.18819 Alpha virt. eigenvalues -- 4.20520 4.21428 4.24095 4.25156 4.26686 Alpha virt. eigenvalues -- 4.27434 4.28772 4.31011 4.32290 4.34102 Alpha virt. eigenvalues -- 4.36175 4.37920 4.39851 4.41349 4.43441 Alpha virt. eigenvalues -- 4.44551 4.45325 4.47950 4.48737 4.51012 Alpha virt. eigenvalues -- 4.51210 4.52051 4.53698 4.56192 4.56555 Alpha virt. eigenvalues -- 4.57484 4.58449 4.60192 4.61746 4.62977 Alpha virt. eigenvalues -- 4.64545 4.65030 4.66786 4.68806 4.69835 Alpha virt. eigenvalues -- 4.71762 4.72513 4.75076 4.77099 4.78778 Alpha virt. eigenvalues -- 4.80275 4.82898 4.85285 4.87151 4.88250 Alpha virt. eigenvalues -- 4.91613 4.92024 4.92856 4.95967 4.97332 Alpha virt. eigenvalues -- 4.99219 5.00440 5.01072 5.02645 5.04354 Alpha virt. eigenvalues -- 5.05771 5.07156 5.08280 5.11861 5.12623 Alpha virt. eigenvalues -- 5.13909 5.16095 5.17890 5.18488 5.19444 Alpha virt. eigenvalues -- 5.20421 5.22188 5.23494 5.25850 5.27606 Alpha virt. eigenvalues -- 5.28338 5.29623 5.30824 5.32246 5.35045 Alpha virt. eigenvalues -- 5.37906 5.39999 5.42293 5.43433 5.46555 Alpha virt. eigenvalues -- 5.49975 5.53687 5.54781 5.56554 5.58373 Alpha virt. eigenvalues -- 5.60037 5.64385 5.65897 5.68632 5.71170 Alpha virt. eigenvalues -- 5.77293 5.78934 5.82498 5.86328 5.87525 Alpha virt. eigenvalues -- 5.88455 5.90796 5.92899 5.95177 5.96339 Alpha virt. eigenvalues -- 5.99739 6.02050 6.03502 6.07157 6.09773 Alpha virt. eigenvalues -- 6.17682 6.20784 6.22530 6.23913 6.25992 Alpha virt. eigenvalues -- 6.28380 6.31058 6.37662 6.41151 6.42066 Alpha virt. eigenvalues -- 6.46219 6.46670 6.50305 6.50922 6.54185 Alpha virt. eigenvalues -- 6.55159 6.57272 6.60240 6.62479 6.63865 Alpha virt. eigenvalues -- 6.65885 6.67304 6.70399 6.71447 6.74851 Alpha virt. eigenvalues -- 6.78355 6.80088 6.83579 6.87879 6.90303 Alpha virt. eigenvalues -- 6.91861 6.94585 6.97110 6.98333 7.00492 Alpha virt. eigenvalues -- 7.03484 7.08713 7.10756 7.17118 7.18206 Alpha virt. eigenvalues -- 7.20944 7.25293 7.27805 7.29683 7.35065 Alpha virt. eigenvalues -- 7.40520 7.46992 7.48671 7.57077 7.74160 Alpha virt. eigenvalues -- 7.80903 7.87943 7.97071 8.19927 8.32954 Alpha virt. eigenvalues -- 8.37627 13.45214 14.98913 15.12892 15.48620 Alpha virt. eigenvalues -- 17.45725 17.56604 17.65453 18.07140 19.03209 Beta occ. eigenvalues -- -19.36578 -19.31673 -19.31434 -19.30700 -10.36385 Beta occ. eigenvalues -- -10.34982 -10.30184 -10.29408 -10.28795 -1.28187 Beta occ. eigenvalues -- -1.24021 -1.02810 -0.97345 -0.87660 -0.85068 Beta occ. eigenvalues -- -0.80618 -0.71934 -0.68446 -0.64305 -0.61433 Beta occ. eigenvalues -- -0.58836 -0.58130 -0.55009 -0.54271 -0.53371 Beta occ. eigenvalues -- -0.51125 -0.49420 -0.48749 -0.48079 -0.45879 Beta occ. eigenvalues -- -0.44940 -0.44375 -0.42991 -0.40242 -0.35412 Beta occ. eigenvalues -- -0.34982 Beta virt. eigenvalues -- -0.03343 0.02610 0.03308 0.03741 0.04354 Beta virt. eigenvalues -- 0.05252 0.05641 0.05941 0.06376 0.06697 Beta virt. eigenvalues -- 0.07868 0.08351 0.09719 0.10589 0.11011 Beta virt. eigenvalues -- 0.11160 0.11662 0.12103 0.12485 0.12850 Beta virt. eigenvalues -- 0.13196 0.13385 0.13790 0.13798 0.14529 Beta virt. eigenvalues -- 0.15043 0.15853 0.15938 0.16084 0.16600 Beta virt. eigenvalues -- 0.17465 0.18390 0.19145 0.19717 0.20116 Beta virt. eigenvalues -- 0.20518 0.21234 0.21772 0.22304 0.22593 Beta virt. eigenvalues -- 0.22817 0.23968 0.24565 0.24751 0.25252 Beta virt. eigenvalues -- 0.25725 0.26087 0.26622 0.26996 0.27465 Beta virt. eigenvalues -- 0.27864 0.27921 0.28793 0.29257 0.29408 Beta virt. eigenvalues -- 0.30452 0.30869 0.31224 0.31522 0.32243 Beta virt. eigenvalues -- 0.33126 0.33602 0.33940 0.34270 0.35011 Beta virt. eigenvalues -- 0.35275 0.36323 0.36464 0.37433 0.37670 Beta virt. eigenvalues -- 0.38035 0.38208 0.38924 0.39339 0.39861 Beta virt. eigenvalues -- 0.40342 0.40455 0.40952 0.41582 0.42056 Beta virt. eigenvalues -- 0.42310 0.42471 0.43286 0.43788 0.43986 Beta virt. eigenvalues -- 0.44600 0.44620 0.45383 0.45792 0.46059 Beta virt. eigenvalues -- 0.46383 0.46669 0.47328 0.47993 0.49125 Beta virt. eigenvalues -- 0.49385 0.50260 0.50862 0.51614 0.52403 Beta virt. eigenvalues -- 0.52690 0.53632 0.53926 0.54517 0.54990 Beta virt. eigenvalues -- 0.55753 0.55921 0.57278 0.57651 0.57922 Beta virt. eigenvalues -- 0.58837 0.59251 0.59963 0.60827 0.61432 Beta virt. eigenvalues -- 0.62106 0.62357 0.62745 0.63693 0.64164 Beta virt. eigenvalues -- 0.64884 0.65999 0.67268 0.67407 0.68589 Beta virt. eigenvalues -- 0.69237 0.69548 0.70461 0.71470 0.71891 Beta virt. eigenvalues -- 0.73315 0.73851 0.74383 0.75270 0.75706 Beta virt. eigenvalues -- 0.76487 0.76829 0.77844 0.78609 0.79027 Beta virt. eigenvalues -- 0.80070 0.80448 0.81179 0.81838 0.82121 Beta virt. eigenvalues -- 0.83116 0.83295 0.83975 0.84960 0.85064 Beta virt. eigenvalues -- 0.86004 0.86116 0.87255 0.87657 0.88641 Beta virt. eigenvalues -- 0.89149 0.89434 0.89958 0.90081 0.91304 Beta virt. eigenvalues -- 0.92181 0.92549 0.92796 0.93200 0.93808 Beta virt. eigenvalues -- 0.94994 0.95745 0.95863 0.97221 0.97752 Beta virt. eigenvalues -- 0.98377 0.98928 0.99392 0.99924 1.00497 Beta virt. eigenvalues -- 1.00833 1.01948 1.02381 1.03156 1.03688 Beta virt. eigenvalues -- 1.04259 1.04608 1.05402 1.06025 1.06741 Beta virt. eigenvalues -- 1.07054 1.07745 1.08762 1.09166 1.09305 Beta virt. eigenvalues -- 1.10755 1.10878 1.12350 1.12734 1.13308 Beta virt. eigenvalues -- 1.13599 1.13992 1.14521 1.15910 1.16543 Beta virt. eigenvalues -- 1.17001 1.18127 1.19261 1.20018 1.20477 Beta virt. eigenvalues -- 1.21787 1.22645 1.23724 1.24255 1.25058 Beta virt. eigenvalues -- 1.25353 1.26051 1.28180 1.28335 1.28941 Beta virt. eigenvalues -- 1.30258 1.30585 1.31256 1.31997 1.33231 Beta virt. eigenvalues -- 1.34236 1.34981 1.35590 1.36437 1.36782 Beta virt. eigenvalues -- 1.37746 1.39329 1.39592 1.40243 1.40791 Beta virt. eigenvalues -- 1.41855 1.42491 1.43139 1.44701 1.45395 Beta virt. eigenvalues -- 1.46086 1.46414 1.47591 1.48794 1.49470 Beta virt. eigenvalues -- 1.50632 1.51348 1.51910 1.53250 1.53742 Beta virt. eigenvalues -- 1.54111 1.54521 1.55030 1.56699 1.57536 Beta virt. eigenvalues -- 1.57724 1.58488 1.59002 1.59379 1.59736 Beta virt. eigenvalues -- 1.60571 1.60907 1.61515 1.62382 1.63242 Beta virt. eigenvalues -- 1.64168 1.64731 1.66320 1.66885 1.68088 Beta virt. eigenvalues -- 1.68577 1.68951 1.69412 1.70273 1.70440 Beta virt. eigenvalues -- 1.71767 1.73540 1.74334 1.74631 1.75082 Beta virt. eigenvalues -- 1.75920 1.76441 1.77326 1.77991 1.79799 Beta virt. eigenvalues -- 1.80708 1.81191 1.82010 1.82764 1.84402 Beta virt. eigenvalues -- 1.85646 1.86326 1.87119 1.87631 1.88669 Beta virt. eigenvalues -- 1.90324 1.90843 1.91800 1.93232 1.93642 Beta virt. eigenvalues -- 1.94917 1.95889 1.97006 1.97305 1.98275 Beta virt. eigenvalues -- 1.99629 2.01490 2.01891 2.04234 2.04756 Beta virt. eigenvalues -- 2.05377 2.06670 2.07382 2.07922 2.09344 Beta virt. eigenvalues -- 2.10543 2.11677 2.12120 2.12473 2.13677 Beta virt. eigenvalues -- 2.14707 2.15846 2.16581 2.17246 2.18067 Beta virt. eigenvalues -- 2.19118 2.20156 2.20585 2.21405 2.22818 Beta virt. eigenvalues -- 2.24276 2.25808 2.27608 2.28222 2.28794 Beta virt. eigenvalues -- 2.30244 2.31323 2.33794 2.34882 2.35382 Beta virt. eigenvalues -- 2.35696 2.36934 2.38072 2.39564 2.40473 Beta virt. eigenvalues -- 2.41348 2.43541 2.44185 2.45040 2.46232 Beta virt. eigenvalues -- 2.47252 2.48620 2.50377 2.51550 2.52740 Beta virt. eigenvalues -- 2.54342 2.55881 2.57748 2.60217 2.60473 Beta virt. eigenvalues -- 2.65284 2.66135 2.67388 2.69211 2.70393 Beta virt. eigenvalues -- 2.70879 2.73268 2.74679 2.76625 2.76817 Beta virt. eigenvalues -- 2.78723 2.81295 2.83014 2.84648 2.85814 Beta virt. eigenvalues -- 2.89839 2.90666 2.93218 2.94623 2.96503 Beta virt. eigenvalues -- 2.97616 3.00096 3.02955 3.03484 3.06191 Beta virt. eigenvalues -- 3.06646 3.11102 3.13690 3.17117 3.17321 Beta virt. eigenvalues -- 3.19174 3.20948 3.24015 3.24786 3.26114 Beta virt. eigenvalues -- 3.27968 3.28714 3.30265 3.31346 3.32734 Beta virt. eigenvalues -- 3.34010 3.36036 3.38866 3.39924 3.40392 Beta virt. eigenvalues -- 3.42656 3.43619 3.45271 3.46505 3.47498 Beta virt. eigenvalues -- 3.48565 3.50272 3.50847 3.51704 3.52816 Beta virt. eigenvalues -- 3.54862 3.55098 3.57042 3.57814 3.58851 Beta virt. eigenvalues -- 3.60968 3.61026 3.63095 3.65041 3.66166 Beta virt. eigenvalues -- 3.66718 3.67544 3.68146 3.70090 3.72705 Beta virt. eigenvalues -- 3.73361 3.74685 3.75846 3.76391 3.79008 Beta virt. eigenvalues -- 3.79774 3.81172 3.82467 3.84031 3.85927 Beta virt. eigenvalues -- 3.86667 3.87854 3.90273 3.91425 3.92326 Beta virt. eigenvalues -- 3.93731 3.94092 3.96032 3.97684 3.99367 Beta virt. eigenvalues -- 4.00558 4.01790 4.02673 4.04634 4.05426 Beta virt. eigenvalues -- 4.05938 4.07658 4.08439 4.09436 4.11727 Beta virt. eigenvalues -- 4.12427 4.14001 4.14986 4.16530 4.17755 Beta virt. eigenvalues -- 4.18903 4.20580 4.21510 4.24258 4.25339 Beta virt. eigenvalues -- 4.26863 4.27588 4.29426 4.31083 4.32370 Beta virt. eigenvalues -- 4.34188 4.36269 4.38322 4.40777 4.41584 Beta virt. eigenvalues -- 4.43609 4.44831 4.45465 4.48075 4.48868 Beta virt. eigenvalues -- 4.51159 4.52124 4.52559 4.54126 4.56291 Beta virt. eigenvalues -- 4.57091 4.57602 4.58685 4.60327 4.61957 Beta virt. eigenvalues -- 4.63135 4.64913 4.65184 4.66988 4.69051 Beta virt. eigenvalues -- 4.70024 4.71916 4.72756 4.75205 4.77404 Beta virt. eigenvalues -- 4.79038 4.80708 4.83069 4.85341 4.87482 Beta virt. eigenvalues -- 4.88426 4.91759 4.92094 4.92962 4.96061 Beta virt. eigenvalues -- 4.97393 4.99345 5.00633 5.01261 5.02689 Beta virt. eigenvalues -- 5.04576 5.05817 5.07194 5.08296 5.11951 Beta virt. eigenvalues -- 5.12682 5.13965 5.16130 5.18003 5.18521 Beta virt. eigenvalues -- 5.19503 5.20504 5.22217 5.23512 5.25910 Beta virt. eigenvalues -- 5.27663 5.28408 5.29661 5.30915 5.32361 Beta virt. eigenvalues -- 5.35173 5.37945 5.40040 5.42331 5.43497 Beta virt. eigenvalues -- 5.46581 5.50008 5.53730 5.54832 5.56636 Beta virt. eigenvalues -- 5.58435 5.60103 5.64459 5.65974 5.68717 Beta virt. eigenvalues -- 5.71322 5.77508 5.79507 5.82648 5.86532 Beta virt. eigenvalues -- 5.87720 5.88927 5.91080 5.93180 5.95295 Beta virt. eigenvalues -- 5.97465 6.00332 6.02328 6.04186 6.07665 Beta virt. eigenvalues -- 6.10251 6.18126 6.23150 6.24530 6.25787 Beta virt. eigenvalues -- 6.27868 6.30166 6.31284 6.38310 6.41220 Beta virt. eigenvalues -- 6.43744 6.46592 6.47637 6.50388 6.52069 Beta virt. eigenvalues -- 6.55072 6.55951 6.57847 6.60596 6.63831 Beta virt. eigenvalues -- 6.64429 6.66708 6.68383 6.70690 6.73178 Beta virt. eigenvalues -- 6.74925 6.82578 6.83950 6.86179 6.87967 Beta virt. eigenvalues -- 6.90390 6.93261 6.94761 6.98371 6.98900 Beta virt. eigenvalues -- 7.03194 7.05750 7.09271 7.10944 7.18453 Beta virt. eigenvalues -- 7.20902 7.22559 7.25734 7.28449 7.32246 Beta virt. eigenvalues -- 7.35223 7.42030 7.48469 7.50196 7.57102 Beta virt. eigenvalues -- 7.74183 7.81871 7.87985 7.98339 8.19940 Beta virt. eigenvalues -- 8.33896 8.37708 13.48112 14.99009 15.14178 Beta virt. eigenvalues -- 15.48639 17.45735 17.56601 17.65455 18.07153 Beta virt. eigenvalues -- 19.03213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.408603 0.294153 -0.028640 -0.043899 0.048215 -0.006513 2 C 0.294153 6.076284 0.377160 0.503697 -0.234250 -0.083418 3 H -0.028640 0.377160 0.391520 0.017429 -0.005882 0.000797 4 H -0.043899 0.503697 0.017429 0.451168 -0.089327 -0.035774 5 C 0.048215 -0.234250 -0.005882 -0.089327 5.771741 0.335408 6 H -0.006513 -0.083418 0.000797 -0.035774 0.335408 0.557844 7 C -0.025212 0.133691 0.000900 0.025858 -0.143575 -0.028140 8 H 0.004237 0.021090 0.000393 0.004529 -0.140702 -0.036180 9 H 0.021186 -0.060590 -0.027826 -0.016236 0.001333 0.022299 10 C -0.012721 -0.038294 0.000232 -0.004599 0.071031 -0.008737 11 H 0.006286 -0.001272 0.002645 0.001083 -0.036513 -0.010918 12 C -0.003250 0.000396 0.002555 -0.001395 0.007149 0.008188 13 H -0.001052 -0.000276 0.000099 0.000034 0.014877 0.002043 14 H -0.000404 0.002239 0.000152 0.000046 -0.005810 -0.000477 15 H -0.000410 -0.001946 0.000135 -0.000128 0.004167 0.000315 16 O -0.005767 0.031736 0.005343 0.035678 -0.130708 -0.079244 17 O 0.001769 -0.020648 -0.004766 -0.009322 -0.030791 -0.009779 18 H 0.000189 0.005898 0.000223 -0.000551 -0.012222 0.008041 19 O 0.008000 0.002735 -0.000374 -0.001074 -0.013537 -0.011672 20 O 0.002534 -0.001705 -0.000036 0.000378 -0.007043 0.002336 7 8 9 10 11 12 1 H -0.025212 0.004237 0.021186 -0.012721 0.006286 -0.003250 2 C 0.133691 0.021090 -0.060590 -0.038294 -0.001272 0.000396 3 H 0.000900 0.000393 -0.027826 0.000232 0.002645 0.002555 4 H 0.025858 0.004529 -0.016236 -0.004599 0.001083 -0.001395 5 C -0.143575 -0.140702 0.001333 0.071031 -0.036513 0.007149 6 H -0.028140 -0.036180 0.022299 -0.008737 -0.010918 0.008188 7 C 5.962006 0.494451 0.150492 -0.144483 -0.004502 0.063342 8 H 0.494451 0.619326 -0.091790 -0.036335 0.033209 -0.052858 9 H 0.150492 -0.091790 0.786381 -0.046885 -0.052487 0.009202 10 C -0.144483 -0.036335 -0.046885 5.921856 0.331120 -0.369286 11 H -0.004502 0.033209 -0.052487 0.331120 0.563461 -0.126120 12 C 0.063342 -0.052858 0.009202 -0.369286 -0.126120 6.276482 13 H -0.010762 -0.035031 -0.002970 -0.042992 -0.007962 0.396658 14 H 0.005097 0.003682 -0.034355 0.030869 0.027531 0.361969 15 H -0.009118 -0.005253 0.006792 -0.056153 -0.040478 0.476472 16 O 0.044123 0.012581 0.009138 -0.010047 0.005824 -0.001166 17 O 0.007507 -0.011216 -0.024019 -0.007935 0.000474 0.002545 18 H 0.017753 0.008824 -0.009199 -0.002308 -0.000252 0.000996 19 O 0.038538 0.003412 0.004283 -0.080196 -0.047717 0.060478 20 O -0.006291 -0.001306 -0.003427 -0.143398 0.064734 0.025854 13 14 15 16 17 18 1 H -0.001052 -0.000404 -0.000410 -0.005767 0.001769 0.000189 2 C -0.000276 0.002239 -0.001946 0.031736 -0.020648 0.005898 3 H 0.000099 0.000152 0.000135 0.005343 -0.004766 0.000223 4 H 0.000034 0.000046 -0.000128 0.035678 -0.009322 -0.000551 5 C 0.014877 -0.005810 0.004167 -0.130708 -0.030791 -0.012222 6 H 0.002043 -0.000477 0.000315 -0.079244 -0.009779 0.008041 7 C -0.010762 0.005097 -0.009118 0.044123 0.007507 0.017753 8 H -0.035031 0.003682 -0.005253 0.012581 -0.011216 0.008824 9 H -0.002970 -0.034355 0.006792 0.009138 -0.024019 -0.009199 10 C -0.042992 0.030869 -0.056153 -0.010047 -0.007935 -0.002308 11 H -0.007962 0.027531 -0.040478 0.005824 0.000474 -0.000252 12 C 0.396658 0.361969 0.476472 -0.001166 0.002545 0.000996 13 H 0.414617 0.002297 -0.011923 -0.000868 0.000866 0.000057 14 H 0.002297 0.396555 -0.024436 -0.000087 0.000551 0.000118 15 H -0.011923 -0.024436 0.400644 -0.000427 0.000033 0.000053 16 O -0.000868 -0.000087 -0.000427 8.747518 -0.171982 0.018008 17 O 0.000866 0.000551 0.000033 -0.171982 8.412017 0.182346 18 H 0.000057 0.000118 0.000053 0.018008 0.182346 0.603407 19 O 0.020549 -0.004205 0.004164 0.004473 -0.002343 0.000170 20 O 0.008593 -0.001799 -0.005781 -0.000170 -0.000010 -0.000006 19 20 1 H 0.008000 0.002534 2 C 0.002735 -0.001705 3 H -0.000374 -0.000036 4 H -0.001074 0.000378 5 C -0.013537 -0.007043 6 H -0.011672 0.002336 7 C 0.038538 -0.006291 8 H 0.003412 -0.001306 9 H 0.004283 -0.003427 10 C -0.080196 -0.143398 11 H -0.047717 0.064734 12 C 0.060478 0.025854 13 H 0.020549 0.008593 14 H -0.004205 -0.001799 15 H 0.004164 -0.005781 16 O 0.004473 -0.000170 17 O -0.002343 -0.000010 18 H 0.000170 -0.000006 19 O 8.540447 -0.303662 20 O -0.303662 8.775056 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003828 0.003963 -0.002313 -0.000320 -0.000434 -0.002405 2 C 0.003963 0.004804 -0.004035 -0.001737 -0.000037 -0.004620 3 H -0.002313 -0.004035 0.003032 0.000705 0.000606 0.001522 4 H -0.000320 -0.001737 0.000705 -0.000366 0.000955 0.000739 5 C -0.000434 -0.000037 0.000606 0.000955 -0.001334 0.001948 6 H -0.002405 -0.004620 0.001522 0.000739 0.001948 0.014811 7 C 0.001249 0.003552 -0.000208 0.000215 -0.007809 -0.010232 8 H -0.000192 -0.003694 0.000166 -0.000361 0.008915 0.003250 9 H 0.000776 0.006054 -0.001725 0.000271 -0.006281 -0.003565 10 C -0.002727 -0.005558 0.002352 0.000373 0.002324 0.004711 11 H -0.003093 -0.005028 0.000582 -0.000301 0.007268 0.003512 12 C 0.000979 0.003589 0.000184 0.000264 -0.005401 -0.002341 13 H 0.000025 0.000299 0.000001 0.000029 -0.001202 -0.000130 14 H 0.000081 -0.000309 -0.000063 -0.000025 0.000297 -0.000037 15 H -0.000022 0.000491 0.000067 0.000039 -0.000569 -0.000036 16 O 0.000458 0.000753 -0.000477 -0.000181 0.000471 -0.002238 17 O -0.000030 0.000037 -0.000049 0.000014 -0.000033 -0.000300 18 H 0.000008 0.000065 -0.000008 0.000009 -0.000123 -0.000042 19 O 0.001878 0.003800 -0.000647 -0.000415 -0.001380 -0.007450 20 O -0.001349 -0.002838 0.000198 0.000020 0.001213 0.003064 7 8 9 10 11 12 1 H 0.001249 -0.000192 0.000776 -0.002727 -0.003093 0.000979 2 C 0.003552 -0.003694 0.006054 -0.005558 -0.005028 0.003589 3 H -0.000208 0.000166 -0.001725 0.002352 0.000582 0.000184 4 H 0.000215 -0.000361 0.000271 0.000373 -0.000301 0.000264 5 C -0.007809 0.008915 -0.006281 0.002324 0.007268 -0.005401 6 H -0.010232 0.003250 -0.003565 0.004711 0.003512 -0.002341 7 C 0.030527 -0.003441 0.000540 -0.015054 -0.003497 -0.003101 8 H -0.003441 -0.020968 0.010311 -0.006444 -0.007298 0.017810 9 H 0.000540 0.010311 -0.005504 0.004338 0.006216 -0.013986 10 C -0.015054 -0.006444 0.004338 -0.068941 -0.004977 0.045957 11 H -0.003497 -0.007298 0.006216 -0.004977 -0.012321 0.021776 12 C -0.003101 0.017810 -0.013986 0.045957 0.021776 -0.019975 13 H 0.003519 0.002069 -0.000921 0.007494 0.003249 -0.013889 14 H 0.000114 -0.001182 0.001246 -0.010801 -0.002278 0.009795 15 H -0.001461 0.001774 -0.001550 0.015492 0.004993 -0.009902 16 O 0.001004 -0.000870 0.001120 -0.001123 -0.000454 0.000440 17 O 0.000440 -0.000471 0.000381 -0.000223 -0.000091 0.000020 18 H 0.000068 0.000115 -0.000046 -0.000004 0.000016 -0.000033 19 O 0.012622 -0.000747 0.002830 0.031713 -0.008667 -0.036293 20 O -0.000080 0.000142 -0.000369 -0.003178 0.003463 0.005267 13 14 15 16 17 18 1 H 0.000025 0.000081 -0.000022 0.000458 -0.000030 0.000008 2 C 0.000299 -0.000309 0.000491 0.000753 0.000037 0.000065 3 H 0.000001 -0.000063 0.000067 -0.000477 -0.000049 -0.000008 4 H 0.000029 -0.000025 0.000039 -0.000181 0.000014 0.000009 5 C -0.001202 0.000297 -0.000569 0.000471 -0.000033 -0.000123 6 H -0.000130 -0.000037 -0.000036 -0.002238 -0.000300 -0.000042 7 C 0.003519 0.000114 -0.001461 0.001004 0.000440 0.000068 8 H 0.002069 -0.001182 0.001774 -0.000870 -0.000471 0.000115 9 H -0.000921 0.001246 -0.001550 0.001120 0.000381 -0.000046 10 C 0.007494 -0.010801 0.015492 -0.001123 -0.000223 -0.000004 11 H 0.003249 -0.002278 0.004993 -0.000454 -0.000091 0.000016 12 C -0.013889 0.009795 -0.009902 0.000440 0.000020 -0.000033 13 H 0.001106 0.002377 -0.003092 -0.000010 0.000003 -0.000018 14 H 0.002377 -0.001622 0.002322 0.000018 0.000003 0.000003 15 H -0.003092 0.002322 -0.006703 0.000008 0.000000 -0.000002 16 O -0.000010 0.000018 0.000008 0.000719 0.000169 -0.000011 17 O 0.000003 0.000003 0.000000 0.000169 0.000067 -0.000004 18 H -0.000018 0.000003 -0.000002 -0.000011 -0.000004 0.000001 19 O 0.003081 0.001712 -0.009724 0.000531 0.000061 -0.000005 20 O -0.003416 0.000020 0.003750 -0.000221 -0.000014 0.000003 19 20 1 H 0.001878 -0.001349 2 C 0.003800 -0.002838 3 H -0.000647 0.000198 4 H -0.000415 0.000020 5 C -0.001380 0.001213 6 H -0.007450 0.003064 7 C 0.012622 -0.000080 8 H -0.000747 0.000142 9 H 0.002830 -0.000369 10 C 0.031713 -0.003178 11 H -0.008667 0.003463 12 C -0.036293 0.005267 13 H 0.003081 -0.003416 14 H 0.001712 0.000020 15 H -0.009724 0.003750 16 O 0.000531 -0.000221 17 O 0.000061 -0.000014 18 H -0.000005 0.000003 19 O 0.454414 -0.160711 20 O -0.160711 0.863001 Mulliken charges and spin densities: 1 2 1 H 0.332697 0.000361 2 C -1.006679 -0.000448 3 H 0.267939 -0.000110 4 H 0.162402 -0.000075 5 C 0.596441 -0.000604 6 H 0.373580 0.000160 7 C -0.571675 0.008966 8 H 0.204936 -0.001116 9 H 0.358679 0.000135 10 C 0.649263 -0.004276 11 H 0.291853 0.003070 12 C -1.138212 0.001160 13 H 0.253145 0.000574 14 H 0.240467 0.001671 15 H 0.263279 -0.004122 16 O -0.513955 0.000107 17 O -0.315297 -0.000017 18 H 0.178456 -0.000006 19 O -0.222470 0.286604 20 O -0.404852 0.707966 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.243640 -0.000272 5 C 0.970020 -0.000444 7 C -0.008059 0.007985 10 C 0.941116 -0.001207 12 C -0.381321 -0.000716 16 O -0.513955 0.000107 17 O -0.136841 -0.000023 19 O -0.222470 0.286604 20 O -0.404852 0.707966 Electronic spatial extent (au): = 1549.7439 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1712 Y= -1.7227 Z= 2.9659 Tot= 3.4342 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3349 YY= -49.2160 ZZ= -56.9356 XY= -0.4912 XZ= 2.4459 YZ= 0.3027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8394 YY= 7.2795 ZZ= -0.4400 XY= -0.4912 XZ= 2.4459 YZ= 0.3027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7096 YYY= -9.5797 ZZZ= -2.6757 XYY= -15.8727 XXY= -19.5364 XXZ= 12.0338 XZZ= -1.5458 YZZ= -0.5771 YYZ= -3.1661 XYZ= 3.7935 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1310.0823 YYYY= -365.3865 ZZZZ= -266.7563 XXXY= 31.9301 XXXZ= 2.6443 YYYX= 43.6798 YYYZ= 4.8793 ZZZX= -3.2669 ZZZY= -3.3385 XXYY= -236.1304 XXZZ= -274.2697 YYZZ= -111.6320 XXYZ= 3.9695 YYXZ= 1.9999 ZZXY= -1.5212 N-N= 4.929330225380D+02 E-N=-2.152700631050D+03 KE= 4.950170857443D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.05641 0.02013 0.01882 2 C(13) 0.00018 0.20569 0.07339 0.06861 3 H(1) -0.00001 -0.03855 -0.01376 -0.01286 4 H(1) 0.00001 0.03884 0.01386 0.01296 5 C(13) 0.00024 0.26978 0.09626 0.08999 6 H(1) 0.00019 0.86895 0.31006 0.28985 7 C(13) 0.00022 0.24295 0.08669 0.08104 8 H(1) -0.00013 -0.56175 -0.20045 -0.18738 9 H(1) -0.00037 -1.66179 -0.59297 -0.55431 10 C(13) -0.01034 -11.61918 -4.14601 -3.87574 11 H(1) 0.00269 12.01721 4.28804 4.00851 12 C(13) 0.00601 6.75554 2.41054 2.25341 13 H(1) -0.00018 -0.82643 -0.29489 -0.27567 14 H(1) -0.00007 -0.30946 -0.11042 -0.10323 15 H(1) -0.00028 -1.23205 -0.43962 -0.41097 16 O(17) -0.00003 0.02047 0.00731 0.00683 17 O(17) 0.00000 0.00092 0.00033 0.00031 18 H(1) 0.00000 -0.00033 -0.00012 -0.00011 19 O(17) 0.04014 -24.33265 -8.68249 -8.11650 20 O(17) 0.03960 -24.00254 -8.56470 -8.00638 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001701 -0.000962 -0.000738 2 Atom 0.002422 -0.001606 -0.000816 3 Atom 0.000990 -0.001244 0.000254 4 Atom 0.001630 -0.000709 -0.000922 5 Atom 0.005410 -0.004013 -0.001397 6 Atom 0.009486 -0.004747 -0.004739 7 Atom 0.003895 -0.002252 -0.001642 8 Atom 0.002773 0.000593 -0.003365 9 Atom 0.000711 -0.001425 0.000714 10 Atom -0.002943 -0.008009 0.010952 11 Atom -0.005475 -0.010567 0.016042 12 Atom 0.003595 -0.001813 -0.001782 13 Atom -0.005192 0.007448 -0.002256 14 Atom -0.002770 -0.001220 0.003990 15 Atom -0.003616 0.000011 0.003606 16 Atom 0.001540 -0.000721 -0.000819 17 Atom 0.001817 -0.000734 -0.001083 18 Atom 0.001179 -0.000357 -0.000822 19 Atom -0.100710 0.865320 -0.764611 20 Atom -0.134941 1.603546 -1.468605 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003196 -0.003651 0.002549 2 Atom -0.001556 -0.002563 0.000931 3 Atom -0.000573 -0.001973 0.000514 4 Atom -0.001248 -0.001079 0.000481 5 Atom 0.000321 -0.003316 -0.000214 6 Atom -0.001065 0.000277 -0.000207 7 Atom 0.006004 -0.005845 -0.003122 8 Atom 0.005561 -0.002638 -0.002130 9 Atom 0.001719 -0.003191 -0.001695 10 Atom 0.003754 -0.007195 -0.009890 11 Atom 0.000528 -0.009034 0.001004 12 Atom -0.012259 0.010643 -0.014730 13 Atom -0.000432 0.000108 -0.004870 14 Atom 0.000046 -0.000793 -0.004267 15 Atom -0.002841 0.004818 -0.010157 16 Atom 0.001172 -0.001639 -0.001287 17 Atom 0.000979 -0.000065 0.000032 18 Atom 0.000950 -0.000223 -0.000099 19 Atom -1.136461 -0.120833 0.142003 20 Atom -2.090318 -0.158605 0.251888 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0035 -1.854 -0.662 -0.618 0.3067 -0.4570 0.8349 1 H(1) Bbb -0.0031 -1.641 -0.586 -0.547 0.6371 0.7503 0.1767 Bcc 0.0066 3.495 1.247 1.166 0.7072 -0.4777 -0.5212 Baa -0.0023 -0.304 -0.108 -0.101 0.2976 -0.4713 0.8302 2 C(13) Bbb -0.0021 -0.284 -0.101 -0.095 0.4594 0.8330 0.3082 Bcc 0.0044 0.588 0.210 0.196 0.8369 -0.2897 -0.4644 Baa -0.0014 -0.756 -0.270 -0.252 -0.3171 0.7344 -0.6002 3 H(1) Bbb -0.0014 -0.725 -0.259 -0.242 0.5744 0.6522 0.4946 Bcc 0.0028 1.481 0.529 0.494 0.7547 -0.1879 -0.6286 Baa -0.0013 -0.706 -0.252 -0.236 0.2262 -0.2732 0.9350 4 H(1) Bbb -0.0012 -0.666 -0.237 -0.222 0.4406 0.8848 0.1519 Bcc 0.0026 1.372 0.489 0.458 0.8688 -0.3776 -0.3205 Baa -0.0040 -0.541 -0.193 -0.180 -0.0099 0.9976 0.0685 5 C(13) Bbb -0.0027 -0.368 -0.131 -0.123 0.3782 -0.0597 0.9238 Bcc 0.0068 0.909 0.324 0.303 0.9257 0.0350 -0.3767 Baa -0.0050 -2.655 -0.947 -0.886 0.0453 0.7784 0.6261 6 H(1) Bbb -0.0046 -2.452 -0.875 -0.818 -0.0625 -0.6233 0.7795 Bcc 0.0096 5.107 1.822 1.703 0.9970 -0.0745 0.0204 Baa -0.0060 -0.812 -0.290 -0.271 -0.6171 0.7257 -0.3042 7 C(13) Bbb -0.0050 -0.668 -0.238 -0.223 0.1982 0.5175 0.8324 Bcc 0.0110 1.479 0.528 0.493 0.7615 0.4533 -0.4632 Baa -0.0044 -2.321 -0.828 -0.774 0.2678 0.1111 0.9571 8 H(1) Bbb -0.0040 -2.125 -0.758 -0.709 -0.6145 0.7847 0.0808 Bcc 0.0083 4.446 1.586 1.483 0.7421 0.6098 -0.2784 Baa -0.0025 -1.323 -0.472 -0.441 0.7336 -0.1207 0.6687 9 H(1) Bbb -0.0024 -1.256 -0.448 -0.419 -0.1610 0.9252 0.3437 Bcc 0.0048 2.580 0.920 0.860 0.6602 0.3598 -0.6593 Baa -0.0123 -1.649 -0.588 -0.550 -0.0900 0.9261 0.3663 10 C(13) Bbb -0.0060 -0.802 -0.286 -0.267 0.9299 -0.0536 0.3639 Bcc 0.0183 2.450 0.874 0.817 -0.3567 -0.3734 0.8564 Baa -0.0109 -5.823 -2.078 -1.942 -0.3338 0.9312 -0.1466 11 H(1) Bbb -0.0084 -4.502 -1.606 -1.502 0.8787 0.3637 0.3094 Bcc 0.0194 10.325 3.684 3.444 -0.3414 0.0255 0.9396 Baa -0.0166 -2.234 -0.797 -0.745 0.1006 0.7417 0.6631 12 C(13) Bbb -0.0085 -1.138 -0.406 -0.380 0.7925 0.3432 -0.5041 Bcc 0.0251 3.372 1.203 1.125 0.6015 -0.5762 0.5533 Baa -0.0052 -2.780 -0.992 -0.927 0.9970 0.0548 0.0538 13 H(1) Bbb -0.0043 -2.280 -0.814 -0.761 -0.0707 0.3805 0.9221 Bcc 0.0095 5.060 1.806 1.688 -0.0300 0.9232 -0.3832 Baa -0.0037 -1.998 -0.713 -0.666 0.3521 0.8038 0.4795 14 H(1) Bbb -0.0027 -1.438 -0.513 -0.480 0.9327 -0.3438 -0.1088 Bcc 0.0064 3.436 1.226 1.146 -0.0774 -0.4855 0.8708 Baa -0.0087 -4.662 -1.663 -1.555 -0.2429 0.7004 0.6712 15 H(1) Bbb -0.0051 -2.737 -0.977 -0.913 0.9220 0.3817 -0.0647 Bcc 0.0139 7.399 2.640 2.468 0.3015 -0.6031 0.7385 Baa -0.0021 0.153 0.055 0.051 0.1659 0.5887 0.7912 16 O(17) Bbb -0.0010 0.070 0.025 0.023 -0.5887 0.7028 -0.3994 Bcc 0.0031 -0.224 -0.080 -0.075 0.7911 0.3995 -0.4631 Baa -0.0011 0.082 0.029 0.027 0.2192 -0.6081 0.7630 17 O(17) Bbb -0.0010 0.074 0.026 0.025 -0.2355 0.7259 0.6462 Bcc 0.0022 -0.156 -0.056 -0.052 0.9468 0.3214 -0.0159 Baa -0.0008 -0.452 -0.161 -0.151 0.1647 -0.1214 0.9788 18 H(1) Bbb -0.0008 -0.432 -0.154 -0.144 -0.4076 0.8953 0.1796 Bcc 0.0017 0.884 0.315 0.295 0.8982 0.4285 -0.0980 Baa -0.8588 62.142 22.174 20.728 0.8142 0.5146 0.2688 19 O(17) Bbb -0.7727 55.909 19.950 18.649 -0.1838 -0.2107 0.9601 Bcc 1.6315 -118.051 -42.123 -39.378 -0.5507 0.8312 0.0770 Baa -1.5310 110.781 39.530 36.953 0.8116 0.5557 -0.1804 20 O(17) Bbb -1.4869 107.591 38.391 35.888 0.1866 0.0462 0.9814 Bcc 3.0179 -218.372 -77.921 -72.841 -0.5537 0.8301 0.0662 --------------------------------------------------------------------------------- 1\1\GINC-NODE363\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.281200 2163,2.3171984319,0.5880991906\C,-1.2199715141,1.7806195815,0.71572062 55\H,-1.3854114356,1.6151630995,1.7811266027\H,-2.0220897889,2.4078291 417,0.3320706528\C,-1.1823330163,0.4656197258,-0.0385937465\H,-0.97832 28601,0.6495741211,-1.0955989671\C,-0.1755187465,-0.5374151828,0.51894 39557\H,-0.2691962841,-1.475350891,-0.031094936\H,-0.4278427784,-0.741 3071235,1.5624859514\C,1.2735148792,-0.0927729308,0.4727597877\H,1.415 9963981,0.8688828184,0.965480759\C,2.2353566931,-1.1179905483,1.033865 4877\H,2.1182748245,-2.0743428043,0.523965038\H,2.0384201406,-1.264056 155,2.0955999649\H,3.2616072673,-0.7757194364,0.9160237042\O,-2.507706 3804,-0.047476817,0.0711115555\O,-2.6478895157,-1.1183899387,-0.860542 0946\H,-2.8287983742,-1.8581459848,-0.2732034098\O,1.5847925694,0.1368 203873,-0.9359401936\O,2.6585511382,0.8535515052,-1.086834928\\Version =EM64L-G09RevD.01\State=2-A\HF=-497.865018\S2=0.754618\S2-1=0.\S2A=0.7 50014\RMSD=6.738e-09\RMSF=7.383e-06\Dipole=-0.0680659,-0.5810217,1.217 9033\Quadrupole=-5.1009194,5.4040689,-0.3031495,-0.3363129,1.8156668,- 0.2252784\PG=C01 [X(C5H11O4)]\\@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 2 days 21 hours 42 minutes 2.2 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 07:57:07 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-rs-r018.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.2812002163,2.3171984319,0.5880991906 C,0,-1.2199715141,1.7806195815,0.7157206255 H,0,-1.3854114356,1.6151630995,1.7811266027 H,0,-2.0220897889,2.4078291417,0.3320706528 C,0,-1.1823330163,0.4656197258,-0.0385937465 H,0,-0.9783228601,0.6495741211,-1.0955989671 C,0,-0.1755187465,-0.5374151828,0.5189439557 H,0,-0.2691962841,-1.475350891,-0.031094936 H,0,-0.4278427784,-0.7413071235,1.5624859514 C,0,1.2735148792,-0.0927729308,0.4727597877 H,0,1.4159963981,0.8688828184,0.965480759 C,0,2.2353566931,-1.1179905483,1.0338654877 H,0,2.1182748245,-2.0743428043,0.523965038 H,0,2.0384201406,-1.264056155,2.0955999649 H,0,3.2616072673,-0.7757194364,0.9160237042 O,0,-2.5077063804,-0.047476817,0.0711115555 O,0,-2.6478895157,-1.1183899387,-0.8605420946 H,0,-2.8287983742,-1.8581459848,-0.2732034098 O,0,1.5847925694,0.1368203873,-0.9359401936 O,0,2.6585511382,0.8535515052,-1.086834928 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0908 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0881 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5165 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0921 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5266 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4255 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0913 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0928 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5164 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5136 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4608 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0901 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0897 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0882 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4264 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9617 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2998 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6633 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.0709 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.3432 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6633 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.9819 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0452 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.877 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 113.8566 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 104.5234 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.934 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 107.9872 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 110.4012 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.9045 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.6058 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 115.2405 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.5244 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.5826 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 107.7236 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 111.7077 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 113.4109 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 106.2044 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.3023 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.6297 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.1791 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.6449 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.703 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.2484 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.5874 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 109.0607 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.5486 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.1416 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.3675 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.0022 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -57.3504 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 66.4493 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -172.9999 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -177.8625 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -54.0628 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 66.488 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 61.8222 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -174.3781 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -53.8273 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 175.695 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 58.8794 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -62.0395 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -60.5362 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -177.3518 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) 61.7293 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 58.4994 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -58.3162 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) -179.2351 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 166.752 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 49.7912 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -70.4207 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 54.6582 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -179.9389 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -60.0296 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 177.0961 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -57.501 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) 62.4083 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -66.7394 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 58.6636 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 178.5728 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 55.5556 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -64.2285 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 176.2829 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -178.2926 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 61.9233 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -57.5653 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -62.6455 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 177.5705 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 58.0818 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 162.7026 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 43.9346 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -74.671 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 118.0014 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.281200 2.317198 0.588099 2 6 0 -1.219972 1.780620 0.715721 3 1 0 -1.385411 1.615163 1.781127 4 1 0 -2.022090 2.407829 0.332071 5 6 0 -1.182333 0.465620 -0.038594 6 1 0 -0.978323 0.649574 -1.095599 7 6 0 -0.175519 -0.537415 0.518944 8 1 0 -0.269196 -1.475351 -0.031095 9 1 0 -0.427843 -0.741307 1.562486 10 6 0 1.273515 -0.092773 0.472760 11 1 0 1.415996 0.868883 0.965481 12 6 0 2.235357 -1.117991 1.033865 13 1 0 2.118275 -2.074343 0.523965 14 1 0 2.038420 -1.264056 2.095600 15 1 0 3.261607 -0.775719 0.916024 16 8 0 -2.507706 -0.047477 0.071112 17 8 0 -2.647890 -1.118390 -0.860542 18 1 0 -2.828798 -1.858146 -0.273203 19 8 0 1.584793 0.136820 -0.935940 20 8 0 2.658551 0.853552 -1.086835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088805 0.000000 3 H 1.770720 1.090796 0.000000 4 H 1.761948 1.088105 1.770153 0.000000 5 C 2.152470 1.516454 2.161960 2.148199 0.000000 6 H 2.470180 2.149078 3.061639 2.493823 1.092117 7 C 2.857406 2.550076 2.773182 3.481266 1.526631 8 H 3.842782 3.473190 3.752514 4.275934 2.145051 9 H 3.213314 2.775715 2.552977 3.737995 2.142285 10 C 2.870262 3.128275 3.420345 4.139301 2.569917 11 H 2.262855 2.800352 3.011660 3.819686 2.814623 12 C 4.281622 4.521333 4.597661 5.572232 3.916452 13 H 5.004721 5.103077 5.241062 6.104859 4.202606 14 H 4.525327 4.668108 4.484576 5.751567 4.233180 15 H 4.714357 5.163288 5.297122 6.196244 4.711775 16 O 3.288814 2.327170 2.635919 2.516436 1.425454 17 O 4.416225 3.595526 4.005568 3.774675 2.309230 18 H 4.966447 4.099623 4.285734 4.383569 2.857582 19 O 3.249411 3.646472 4.288363 4.446901 2.927512 20 O 3.686435 4.376254 5.015864 5.132005 4.000211 6 7 8 9 10 6 H 0.000000 7 C 2.158747 0.000000 8 H 2.480189 1.091349 0.000000 9 H 3.050081 1.092803 1.761672 0.000000 10 C 2.842816 1.516423 2.131982 2.121961 0.000000 11 H 3.166846 2.170251 3.054254 2.519696 1.089888 12 C 4.241066 2.532693 2.744929 2.741161 1.513622 13 H 4.430759 2.761098 2.523272 3.055851 2.154730 14 H 4.790247 2.813428 3.145246 2.576806 2.142567 15 H 4.904599 3.468183 3.721974 3.745816 2.148351 16 O 2.045998 2.424808 2.657103 2.651684 3.802763 17 O 2.443031 2.890178 2.544324 3.307849 4.266966 18 H 3.223237 3.067853 2.599368 3.222060 4.527911 19 O 2.618772 2.381171 2.618228 3.326250 1.460836 20 O 3.642600 3.541930 3.887168 4.369016 2.290457 11 12 13 14 15 11 H 0.000000 12 C 2.150278 0.000000 13 H 3.057893 1.090099 0.000000 14 H 2.492791 1.089679 1.770022 0.000000 15 H 2.472538 1.088222 1.774075 1.768067 0.000000 16 O 4.127354 4.956767 5.070795 5.123074 5.876155 17 O 4.878399 5.237831 5.054407 5.542697 6.180272 18 H 5.195123 5.282227 5.015551 5.445548 6.299123 19 O 2.044458 2.424442 2.702808 3.370233 2.659738 20 O 2.399203 2.926336 3.385135 3.872559 2.651347 16 17 18 19 20 16 O 0.000000 17 O 1.426354 0.000000 18 H 1.870876 0.961735 0.000000 19 O 4.218610 4.415522 4.888650 0.000000 20 O 5.370559 5.665516 6.174650 1.299781 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 1 0 -0.236241 2.248339 0.760864 2 6 0 -1.180394 1.713583 0.850897 3 1 0 -1.341224 1.463522 1.900392 4 1 0 -1.977492 2.378891 0.525364 5 6 0 -1.162679 0.464238 -0.008437 6 1 0 -0.963016 0.731620 -1.048322 7 6 0 -0.164212 -0.592089 0.458295 8 1 0 -0.272163 -1.480877 -0.165760 9 1 0 -0.412499 -0.877705 1.483476 10 6 0 1.289588 -0.161271 0.438326 11 1 0 1.446265 0.755296 1.006847 12 6 0 2.242851 -1.239497 0.907121 13 1 0 2.111529 -2.149657 0.321732 14 1 0 2.050731 -1.469584 1.954761 15 1 0 3.272275 -0.900157 0.810364 16 8 0 -2.493237 -0.041362 0.068383 17 8 0 -2.651574 -1.030995 -0.946527 18 1 0 -2.837480 -1.814191 -0.420240 19 8 0 1.594888 0.179125 -0.949105 20 8 0 2.675971 0.893823 -1.048587 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5045438 0.8411546 0.7937900 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 492.9449326521 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 = 492.9330225380 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.30D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r018.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 = 0.7546 S= 0.5023 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) = -497.865018028 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 0.77756315D+02 **** Warning!!: The largest beta MO coefficient is 0.78016169D+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= 6.07D+01 1.24D+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= 8.96D+00 4.15D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 7.56D-01 1.24D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.61D-02 1.12D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.16D-04 1.14D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.99D-06 1.01D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.92D-08 9.91D-06. 39 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.91D-10 1.19D-06. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.89D-12 9.95D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 4.38D-14 1.08D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 6.23D-15 4.88D-09. 2 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.79D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 472 with 63 vectors. Isotropic polarizability for W= 0.000000 83.58 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 -- -19.37469 -19.32380 -19.31674 -19.31434 -10.36351 Alpha occ. eigenvalues -- -10.34983 -10.30186 -10.29434 -10.28795 -1.31030 Alpha occ. eigenvalues -- -1.24022 -1.02852 -0.99716 -0.88937 -0.85642 Alpha occ. eigenvalues -- -0.80681 -0.72401 -0.68743 -0.64352 -0.63068 Alpha occ. eigenvalues -- -0.60127 -0.59111 -0.57234 -0.55243 -0.54074 Alpha occ. eigenvalues -- -0.51516 -0.49737 -0.49051 -0.48741 -0.47778 Alpha occ. eigenvalues -- -0.45205 -0.44545 -0.43454 -0.40287 -0.36964 Alpha occ. eigenvalues -- -0.36860 -0.35198 Alpha virt. eigenvalues -- 0.02591 0.03270 0.03708 0.04319 0.05227 Alpha virt. eigenvalues -- 0.05636 0.05840 0.06376 0.06661 0.07832 Alpha virt. eigenvalues -- 0.08309 0.09701 0.10547 0.10893 0.11142 Alpha virt. eigenvalues -- 0.11610 0.12094 0.12402 0.12828 0.13183 Alpha virt. eigenvalues -- 0.13360 0.13653 0.13770 0.14375 0.14994 Alpha virt. eigenvalues -- 0.15756 0.15914 0.16074 0.16552 0.17422 Alpha virt. eigenvalues -- 0.18338 0.19067 0.19675 0.20087 0.20249 Alpha virt. eigenvalues -- 0.20979 0.21492 0.22250 0.22415 0.22780 Alpha virt. eigenvalues -- 0.23885 0.24150 0.24478 0.25218 0.25720 Alpha virt. eigenvalues -- 0.26061 0.26529 0.26864 0.27358 0.27767 Alpha virt. eigenvalues -- 0.27833 0.28645 0.29186 0.29374 0.30390 Alpha virt. eigenvalues -- 0.30783 0.31113 0.31370 0.32146 0.33061 Alpha virt. eigenvalues -- 0.33593 0.33924 0.34242 0.34995 0.35265 Alpha virt. eigenvalues -- 0.36231 0.36439 0.37392 0.37610 0.37982 Alpha virt. eigenvalues -- 0.38164 0.38921 0.39299 0.39808 0.40329 Alpha virt. eigenvalues -- 0.40428 0.40843 0.41517 0.42018 0.42272 Alpha virt. eigenvalues -- 0.42473 0.43266 0.43763 0.43932 0.44577 Alpha virt. eigenvalues -- 0.44598 0.45322 0.45769 0.46037 0.46347 Alpha virt. eigenvalues -- 0.46532 0.47307 0.47977 0.49048 0.49368 Alpha virt. eigenvalues -- 0.50229 0.50836 0.51570 0.52368 0.52663 Alpha virt. eigenvalues -- 0.53611 0.53925 0.54506 0.54981 0.55725 Alpha virt. eigenvalues -- 0.55875 0.57167 0.57637 0.57865 0.58811 Alpha virt. eigenvalues -- 0.59194 0.59917 0.60782 0.61392 0.62066 Alpha virt. eigenvalues -- 0.62308 0.62724 0.63604 0.64111 0.64859 Alpha virt. eigenvalues -- 0.65874 0.67218 0.67359 0.68520 0.69162 Alpha virt. eigenvalues -- 0.69472 0.70401 0.71442 0.71868 0.73303 Alpha virt. eigenvalues -- 0.73805 0.74357 0.75024 0.75583 0.76420 Alpha virt. eigenvalues -- 0.76781 0.77667 0.78478 0.78864 0.79870 Alpha virt. eigenvalues -- 0.80405 0.81001 0.81726 0.82031 0.83028 Alpha virt. eigenvalues -- 0.83221 0.83932 0.84858 0.85002 0.85883 Alpha virt. eigenvalues -- 0.85986 0.87134 0.87625 0.88553 0.89094 Alpha virt. eigenvalues -- 0.89388 0.89832 0.89981 0.91194 0.92129 Alpha virt. eigenvalues -- 0.92492 0.92645 0.93135 0.93771 0.94913 Alpha virt. eigenvalues -- 0.95562 0.95792 0.97127 0.97694 0.98342 Alpha virt. eigenvalues -- 0.98869 0.99257 0.99905 1.00464 1.00756 Alpha virt. eigenvalues -- 1.01869 1.02268 1.03074 1.03661 1.04236 Alpha virt. eigenvalues -- 1.04539 1.05223 1.05950 1.06675 1.07025 Alpha virt. eigenvalues -- 1.07646 1.08670 1.09127 1.09263 1.10690 Alpha virt. eigenvalues -- 1.10866 1.12293 1.12724 1.13287 1.13538 Alpha virt. eigenvalues -- 1.13866 1.14427 1.15861 1.16507 1.16956 Alpha virt. eigenvalues -- 1.18060 1.19240 1.19952 1.20454 1.21755 Alpha virt. eigenvalues -- 1.22609 1.23675 1.24193 1.25011 1.25283 Alpha virt. eigenvalues -- 1.26027 1.28114 1.28244 1.28909 1.30229 Alpha virt. eigenvalues -- 1.30462 1.31217 1.31835 1.33115 1.34193 Alpha virt. eigenvalues -- 1.34891 1.35493 1.36421 1.36662 1.37711 Alpha virt. eigenvalues -- 1.39128 1.39515 1.40156 1.40691 1.41828 Alpha virt. eigenvalues -- 1.42425 1.43034 1.44650 1.45339 1.45950 Alpha virt. eigenvalues -- 1.46178 1.47529 1.48540 1.49407 1.50577 Alpha virt. eigenvalues -- 1.51241 1.51706 1.53226 1.53719 1.54071 Alpha virt. eigenvalues -- 1.54466 1.54968 1.56569 1.57473 1.57688 Alpha virt. eigenvalues -- 1.58341 1.58974 1.59321 1.59689 1.60502 Alpha virt. eigenvalues -- 1.60855 1.61487 1.62333 1.63150 1.64128 Alpha virt. eigenvalues -- 1.64656 1.66267 1.66821 1.68053 1.68509 Alpha virt. eigenvalues -- 1.68882 1.69348 1.70188 1.70375 1.71614 Alpha virt. eigenvalues -- 1.73430 1.74288 1.74555 1.75044 1.75895 Alpha virt. eigenvalues -- 1.76410 1.77238 1.77897 1.79707 1.80634 Alpha virt. eigenvalues -- 1.81033 1.81959 1.82728 1.84330 1.85573 Alpha virt. eigenvalues -- 1.86169 1.87036 1.87455 1.88607 1.90200 Alpha virt. eigenvalues -- 1.90806 1.91741 1.93163 1.93539 1.94764 Alpha virt. eigenvalues -- 1.95830 1.96885 1.97089 1.98179 1.99510 Alpha virt. eigenvalues -- 2.01381 2.01794 2.04161 2.04589 2.05023 Alpha virt. eigenvalues -- 2.06369 2.07238 2.07510 2.09113 2.10424 Alpha virt. eigenvalues -- 2.11329 2.11876 2.12301 2.13438 2.14164 Alpha virt. eigenvalues -- 2.15440 2.16307 2.16524 2.17780 2.18992 Alpha virt. eigenvalues -- 2.19769 2.20143 2.21210 2.22522 2.23507 Alpha virt. eigenvalues -- 2.25429 2.27347 2.28012 2.28285 2.30074 Alpha virt. eigenvalues -- 2.31054 2.33689 2.34542 2.35004 2.35461 Alpha virt. eigenvalues -- 2.36744 2.37923 2.39320 2.40200 2.41062 Alpha virt. eigenvalues -- 2.43014 2.43993 2.44917 2.46061 2.46701 Alpha virt. eigenvalues -- 2.48291 2.50188 2.51372 2.52558 2.54068 Alpha virt. eigenvalues -- 2.55811 2.57196 2.60065 2.60347 2.64964 Alpha virt. eigenvalues -- 2.66004 2.67239 2.68990 2.70168 2.70704 Alpha virt. eigenvalues -- 2.72897 2.74388 2.76500 2.76699 2.78443 Alpha virt. eigenvalues -- 2.81114 2.82821 2.84393 2.85494 2.89678 Alpha virt. eigenvalues -- 2.90320 2.93015 2.94284 2.96405 2.97374 Alpha virt. eigenvalues -- 2.99896 3.02660 3.03399 3.05868 3.06331 Alpha virt. eigenvalues -- 3.10872 3.13644 3.16974 3.17230 3.18934 Alpha virt. eigenvalues -- 3.20749 3.23516 3.24529 3.25981 3.27902 Alpha virt. eigenvalues -- 3.28600 3.30041 3.31156 3.32652 3.33840 Alpha virt. eigenvalues -- 3.35975 3.38409 3.39646 3.40143 3.42476 Alpha virt. eigenvalues -- 3.43476 3.45204 3.46388 3.47380 3.48346 Alpha virt. eigenvalues -- 3.50144 3.50808 3.51636 3.52746 3.54833 Alpha virt. eigenvalues -- 3.55046 3.56983 3.57738 3.58721 3.60748 Alpha virt. eigenvalues -- 3.60947 3.63027 3.64980 3.66120 3.66649 Alpha virt. eigenvalues -- 3.67493 3.68106 3.70038 3.72649 3.73306 Alpha virt. eigenvalues -- 3.74646 3.75824 3.76340 3.78953 3.79711 Alpha virt. eigenvalues -- 3.81129 3.82435 3.83994 3.85870 3.86610 Alpha virt. eigenvalues -- 3.87745 3.90247 3.91375 3.92275 3.93701 Alpha virt. eigenvalues -- 3.94027 3.95969 3.97637 3.99319 4.00435 Alpha virt. eigenvalues -- 4.01655 4.02629 4.04548 4.05372 4.05892 Alpha virt. eigenvalues -- 4.07487 4.08389 4.09397 4.11635 4.12362 Alpha virt. eigenvalues -- 4.13942 4.14875 4.16455 4.17657 4.18819 Alpha virt. eigenvalues -- 4.20520 4.21428 4.24095 4.25156 4.26686 Alpha virt. eigenvalues -- 4.27434 4.28772 4.31011 4.32290 4.34102 Alpha virt. eigenvalues -- 4.36175 4.37920 4.39851 4.41349 4.43441 Alpha virt. eigenvalues -- 4.44551 4.45325 4.47950 4.48737 4.51012 Alpha virt. eigenvalues -- 4.51210 4.52051 4.53698 4.56192 4.56555 Alpha virt. eigenvalues -- 4.57484 4.58449 4.60192 4.61746 4.62977 Alpha virt. eigenvalues -- 4.64545 4.65030 4.66786 4.68806 4.69835 Alpha virt. eigenvalues -- 4.71762 4.72513 4.75076 4.77099 4.78778 Alpha virt. eigenvalues -- 4.80275 4.82898 4.85285 4.87151 4.88250 Alpha virt. eigenvalues -- 4.91613 4.92024 4.92856 4.95967 4.97332 Alpha virt. eigenvalues -- 4.99219 5.00440 5.01072 5.02645 5.04354 Alpha virt. eigenvalues -- 5.05771 5.07156 5.08280 5.11861 5.12623 Alpha virt. eigenvalues -- 5.13909 5.16095 5.17890 5.18488 5.19444 Alpha virt. eigenvalues -- 5.20421 5.22188 5.23494 5.25850 5.27606 Alpha virt. eigenvalues -- 5.28338 5.29623 5.30824 5.32246 5.35045 Alpha virt. eigenvalues -- 5.37906 5.39999 5.42293 5.43433 5.46555 Alpha virt. eigenvalues -- 5.49975 5.53687 5.54781 5.56554 5.58373 Alpha virt. eigenvalues -- 5.60037 5.64385 5.65897 5.68632 5.71170 Alpha virt. eigenvalues -- 5.77293 5.78934 5.82498 5.86328 5.87525 Alpha virt. eigenvalues -- 5.88455 5.90796 5.92899 5.95177 5.96339 Alpha virt. eigenvalues -- 5.99739 6.02050 6.03502 6.07157 6.09773 Alpha virt. eigenvalues -- 6.17682 6.20784 6.22530 6.23913 6.25992 Alpha virt. eigenvalues -- 6.28380 6.31058 6.37662 6.41151 6.42066 Alpha virt. eigenvalues -- 6.46219 6.46670 6.50305 6.50922 6.54185 Alpha virt. eigenvalues -- 6.55159 6.57272 6.60240 6.62479 6.63865 Alpha virt. eigenvalues -- 6.65885 6.67304 6.70399 6.71447 6.74851 Alpha virt. eigenvalues -- 6.78355 6.80088 6.83579 6.87879 6.90303 Alpha virt. eigenvalues -- 6.91861 6.94585 6.97110 6.98333 7.00492 Alpha virt. eigenvalues -- 7.03484 7.08713 7.10756 7.17118 7.18206 Alpha virt. eigenvalues -- 7.20944 7.25293 7.27805 7.29683 7.35065 Alpha virt. eigenvalues -- 7.40520 7.46992 7.48671 7.57077 7.74160 Alpha virt. eigenvalues -- 7.80903 7.87943 7.97071 8.19927 8.32954 Alpha virt. eigenvalues -- 8.37627 13.45214 14.98913 15.12892 15.48620 Alpha virt. eigenvalues -- 17.45725 17.56604 17.65453 18.07140 19.03209 Beta occ. eigenvalues -- -19.36578 -19.31673 -19.31434 -19.30699 -10.36385 Beta occ. eigenvalues -- -10.34982 -10.30184 -10.29408 -10.28795 -1.28187 Beta occ. eigenvalues -- -1.24021 -1.02810 -0.97345 -0.87660 -0.85068 Beta occ. eigenvalues -- -0.80618 -0.71934 -0.68446 -0.64305 -0.61433 Beta occ. eigenvalues -- -0.58836 -0.58130 -0.55009 -0.54271 -0.53371 Beta occ. eigenvalues -- -0.51125 -0.49420 -0.48749 -0.48079 -0.45879 Beta occ. eigenvalues -- -0.44940 -0.44375 -0.42991 -0.40242 -0.35412 Beta occ. eigenvalues -- -0.34982 Beta virt. eigenvalues -- -0.03343 0.02610 0.03308 0.03741 0.04354 Beta virt. eigenvalues -- 0.05252 0.05641 0.05941 0.06376 0.06697 Beta virt. eigenvalues -- 0.07868 0.08351 0.09719 0.10589 0.11011 Beta virt. eigenvalues -- 0.11160 0.11662 0.12103 0.12485 0.12850 Beta virt. eigenvalues -- 0.13196 0.13385 0.13790 0.13798 0.14529 Beta virt. eigenvalues -- 0.15043 0.15853 0.15938 0.16084 0.16600 Beta virt. eigenvalues -- 0.17465 0.18390 0.19145 0.19717 0.20116 Beta virt. eigenvalues -- 0.20518 0.21234 0.21772 0.22304 0.22593 Beta virt. eigenvalues -- 0.22817 0.23968 0.24565 0.24751 0.25252 Beta virt. eigenvalues -- 0.25725 0.26087 0.26622 0.26996 0.27465 Beta virt. eigenvalues -- 0.27864 0.27921 0.28793 0.29257 0.29408 Beta virt. eigenvalues -- 0.30452 0.30869 0.31224 0.31522 0.32243 Beta virt. eigenvalues -- 0.33126 0.33602 0.33940 0.34270 0.35011 Beta virt. eigenvalues -- 0.35275 0.36323 0.36464 0.37433 0.37670 Beta virt. eigenvalues -- 0.38035 0.38208 0.38924 0.39339 0.39861 Beta virt. eigenvalues -- 0.40342 0.40455 0.40952 0.41582 0.42056 Beta virt. eigenvalues -- 0.42310 0.42471 0.43286 0.43788 0.43986 Beta virt. eigenvalues -- 0.44600 0.44620 0.45383 0.45792 0.46059 Beta virt. eigenvalues -- 0.46383 0.46669 0.47328 0.47993 0.49125 Beta virt. eigenvalues -- 0.49385 0.50260 0.50862 0.51614 0.52403 Beta virt. eigenvalues -- 0.52690 0.53632 0.53926 0.54517 0.54990 Beta virt. eigenvalues -- 0.55753 0.55921 0.57278 0.57651 0.57922 Beta virt. eigenvalues -- 0.58837 0.59251 0.59963 0.60827 0.61432 Beta virt. eigenvalues -- 0.62106 0.62357 0.62745 0.63693 0.64164 Beta virt. eigenvalues -- 0.64884 0.65999 0.67268 0.67407 0.68589 Beta virt. eigenvalues -- 0.69237 0.69548 0.70461 0.71470 0.71891 Beta virt. eigenvalues -- 0.73315 0.73851 0.74383 0.75270 0.75706 Beta virt. eigenvalues -- 0.76487 0.76829 0.77844 0.78609 0.79027 Beta virt. eigenvalues -- 0.80070 0.80448 0.81179 0.81838 0.82121 Beta virt. eigenvalues -- 0.83116 0.83295 0.83975 0.84960 0.85064 Beta virt. eigenvalues -- 0.86004 0.86116 0.87255 0.87657 0.88641 Beta virt. eigenvalues -- 0.89149 0.89434 0.89958 0.90081 0.91304 Beta virt. eigenvalues -- 0.92181 0.92549 0.92796 0.93200 0.93808 Beta virt. eigenvalues -- 0.94994 0.95745 0.95863 0.97221 0.97752 Beta virt. eigenvalues -- 0.98377 0.98928 0.99392 0.99924 1.00497 Beta virt. eigenvalues -- 1.00833 1.01948 1.02381 1.03156 1.03688 Beta virt. eigenvalues -- 1.04259 1.04608 1.05402 1.06025 1.06741 Beta virt. eigenvalues -- 1.07054 1.07745 1.08762 1.09166 1.09305 Beta virt. eigenvalues -- 1.10755 1.10878 1.12350 1.12734 1.13308 Beta virt. eigenvalues -- 1.13599 1.13992 1.14521 1.15910 1.16543 Beta virt. eigenvalues -- 1.17001 1.18127 1.19261 1.20018 1.20477 Beta virt. eigenvalues -- 1.21787 1.22645 1.23724 1.24255 1.25058 Beta virt. eigenvalues -- 1.25353 1.26051 1.28180 1.28335 1.28941 Beta virt. eigenvalues -- 1.30258 1.30585 1.31256 1.31997 1.33231 Beta virt. eigenvalues -- 1.34236 1.34981 1.35590 1.36437 1.36782 Beta virt. eigenvalues -- 1.37746 1.39329 1.39592 1.40243 1.40791 Beta virt. eigenvalues -- 1.41855 1.42491 1.43139 1.44701 1.45395 Beta virt. eigenvalues -- 1.46086 1.46414 1.47591 1.48794 1.49470 Beta virt. eigenvalues -- 1.50632 1.51348 1.51910 1.53250 1.53742 Beta virt. eigenvalues -- 1.54111 1.54521 1.55030 1.56699 1.57536 Beta virt. eigenvalues -- 1.57724 1.58488 1.59002 1.59379 1.59736 Beta virt. eigenvalues -- 1.60571 1.60907 1.61515 1.62382 1.63242 Beta virt. eigenvalues -- 1.64168 1.64731 1.66320 1.66885 1.68088 Beta virt. eigenvalues -- 1.68577 1.68951 1.69412 1.70273 1.70440 Beta virt. eigenvalues -- 1.71767 1.73540 1.74334 1.74631 1.75082 Beta virt. eigenvalues -- 1.75920 1.76441 1.77326 1.77991 1.79799 Beta virt. eigenvalues -- 1.80708 1.81191 1.82010 1.82764 1.84402 Beta virt. eigenvalues -- 1.85646 1.86326 1.87119 1.87631 1.88669 Beta virt. eigenvalues -- 1.90324 1.90843 1.91800 1.93232 1.93642 Beta virt. eigenvalues -- 1.94917 1.95889 1.97006 1.97305 1.98275 Beta virt. eigenvalues -- 1.99629 2.01490 2.01891 2.04234 2.04756 Beta virt. eigenvalues -- 2.05377 2.06670 2.07382 2.07922 2.09344 Beta virt. eigenvalues -- 2.10543 2.11677 2.12120 2.12473 2.13677 Beta virt. eigenvalues -- 2.14707 2.15846 2.16581 2.17246 2.18067 Beta virt. eigenvalues -- 2.19118 2.20156 2.20585 2.21405 2.22818 Beta virt. eigenvalues -- 2.24276 2.25808 2.27608 2.28222 2.28794 Beta virt. eigenvalues -- 2.30244 2.31323 2.33794 2.34882 2.35382 Beta virt. eigenvalues -- 2.35696 2.36934 2.38072 2.39564 2.40473 Beta virt. eigenvalues -- 2.41348 2.43541 2.44185 2.45040 2.46232 Beta virt. eigenvalues -- 2.47252 2.48620 2.50377 2.51550 2.52740 Beta virt. eigenvalues -- 2.54342 2.55881 2.57748 2.60217 2.60473 Beta virt. eigenvalues -- 2.65284 2.66135 2.67388 2.69211 2.70393 Beta virt. eigenvalues -- 2.70879 2.73268 2.74679 2.76625 2.76817 Beta virt. eigenvalues -- 2.78723 2.81295 2.83014 2.84648 2.85814 Beta virt. eigenvalues -- 2.89839 2.90666 2.93218 2.94623 2.96503 Beta virt. eigenvalues -- 2.97616 3.00096 3.02955 3.03484 3.06191 Beta virt. eigenvalues -- 3.06646 3.11102 3.13691 3.17117 3.17321 Beta virt. eigenvalues -- 3.19174 3.20948 3.24015 3.24786 3.26114 Beta virt. eigenvalues -- 3.27968 3.28714 3.30265 3.31346 3.32734 Beta virt. eigenvalues -- 3.34010 3.36036 3.38866 3.39924 3.40392 Beta virt. eigenvalues -- 3.42656 3.43619 3.45271 3.46505 3.47498 Beta virt. eigenvalues -- 3.48565 3.50272 3.50847 3.51704 3.52816 Beta virt. eigenvalues -- 3.54862 3.55098 3.57042 3.57814 3.58851 Beta virt. eigenvalues -- 3.60968 3.61026 3.63095 3.65041 3.66166 Beta virt. eigenvalues -- 3.66718 3.67544 3.68146 3.70090 3.72705 Beta virt. eigenvalues -- 3.73361 3.74685 3.75846 3.76391 3.79008 Beta virt. eigenvalues -- 3.79774 3.81172 3.82467 3.84031 3.85927 Beta virt. eigenvalues -- 3.86667 3.87854 3.90273 3.91425 3.92326 Beta virt. eigenvalues -- 3.93731 3.94092 3.96032 3.97684 3.99367 Beta virt. eigenvalues -- 4.00558 4.01790 4.02673 4.04634 4.05426 Beta virt. eigenvalues -- 4.05938 4.07658 4.08439 4.09436 4.11727 Beta virt. eigenvalues -- 4.12427 4.14001 4.14986 4.16530 4.17755 Beta virt. eigenvalues -- 4.18903 4.20580 4.21510 4.24258 4.25339 Beta virt. eigenvalues -- 4.26863 4.27588 4.29426 4.31083 4.32370 Beta virt. eigenvalues -- 4.34188 4.36269 4.38322 4.40777 4.41584 Beta virt. eigenvalues -- 4.43609 4.44831 4.45465 4.48075 4.48868 Beta virt. eigenvalues -- 4.51159 4.52124 4.52559 4.54126 4.56291 Beta virt. eigenvalues -- 4.57091 4.57602 4.58685 4.60327 4.61957 Beta virt. eigenvalues -- 4.63135 4.64913 4.65184 4.66988 4.69051 Beta virt. eigenvalues -- 4.70024 4.71916 4.72756 4.75205 4.77404 Beta virt. eigenvalues -- 4.79038 4.80708 4.83069 4.85341 4.87482 Beta virt. eigenvalues -- 4.88426 4.91759 4.92094 4.92962 4.96061 Beta virt. eigenvalues -- 4.97393 4.99345 5.00633 5.01261 5.02689 Beta virt. eigenvalues -- 5.04576 5.05817 5.07194 5.08296 5.11951 Beta virt. eigenvalues -- 5.12682 5.13965 5.16130 5.18003 5.18521 Beta virt. eigenvalues -- 5.19503 5.20504 5.22217 5.23512 5.25910 Beta virt. eigenvalues -- 5.27663 5.28408 5.29661 5.30915 5.32361 Beta virt. eigenvalues -- 5.35173 5.37945 5.40040 5.42331 5.43497 Beta virt. eigenvalues -- 5.46581 5.50008 5.53730 5.54832 5.56636 Beta virt. eigenvalues -- 5.58435 5.60103 5.64459 5.65974 5.68717 Beta virt. eigenvalues -- 5.71322 5.77508 5.79507 5.82648 5.86532 Beta virt. eigenvalues -- 5.87720 5.88927 5.91080 5.93180 5.95295 Beta virt. eigenvalues -- 5.97465 6.00332 6.02328 6.04186 6.07665 Beta virt. eigenvalues -- 6.10251 6.18126 6.23150 6.24530 6.25787 Beta virt. eigenvalues -- 6.27868 6.30166 6.31284 6.38310 6.41220 Beta virt. eigenvalues -- 6.43744 6.46592 6.47637 6.50388 6.52069 Beta virt. eigenvalues -- 6.55072 6.55951 6.57847 6.60596 6.63831 Beta virt. eigenvalues -- 6.64429 6.66708 6.68383 6.70690 6.73178 Beta virt. eigenvalues -- 6.74925 6.82578 6.83950 6.86179 6.87967 Beta virt. eigenvalues -- 6.90390 6.93261 6.94761 6.98371 6.98900 Beta virt. eigenvalues -- 7.03194 7.05750 7.09271 7.10944 7.18453 Beta virt. eigenvalues -- 7.20902 7.22559 7.25734 7.28449 7.32246 Beta virt. eigenvalues -- 7.35223 7.42030 7.48469 7.50196 7.57102 Beta virt. eigenvalues -- 7.74183 7.81871 7.87985 7.98339 8.19940 Beta virt. eigenvalues -- 8.33896 8.37707 13.48112 14.99009 15.14178 Beta virt. eigenvalues -- 15.48638 17.45735 17.56601 17.65455 18.07153 Beta virt. eigenvalues -- 19.03213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.408603 0.294153 -0.028640 -0.043899 0.048215 -0.006513 2 C 0.294153 6.076283 0.377160 0.503697 -0.234250 -0.083418 3 H -0.028640 0.377160 0.391521 0.017429 -0.005882 0.000797 4 H -0.043899 0.503697 0.017429 0.451169 -0.089327 -0.035774 5 C 0.048215 -0.234250 -0.005882 -0.089327 5.771740 0.335408 6 H -0.006513 -0.083418 0.000797 -0.035774 0.335408 0.557844 7 C -0.025212 0.133691 0.000900 0.025858 -0.143574 -0.028140 8 H 0.004237 0.021090 0.000393 0.004529 -0.140702 -0.036180 9 H 0.021186 -0.060590 -0.027826 -0.016236 0.001333 0.022299 10 C -0.012721 -0.038294 0.000232 -0.004599 0.071031 -0.008737 11 H 0.006286 -0.001272 0.002645 0.001083 -0.036513 -0.010918 12 C -0.003250 0.000396 0.002555 -0.001395 0.007149 0.008188 13 H -0.001052 -0.000276 0.000099 0.000034 0.014877 0.002043 14 H -0.000404 0.002239 0.000152 0.000046 -0.005810 -0.000477 15 H -0.000410 -0.001946 0.000135 -0.000128 0.004167 0.000315 16 O -0.005767 0.031736 0.005343 0.035678 -0.130707 -0.079244 17 O 0.001769 -0.020648 -0.004766 -0.009322 -0.030791 -0.009779 18 H 0.000189 0.005898 0.000223 -0.000551 -0.012222 0.008041 19 O 0.008000 0.002735 -0.000374 -0.001074 -0.013537 -0.011672 20 O 0.002534 -0.001705 -0.000036 0.000378 -0.007043 0.002336 7 8 9 10 11 12 1 H -0.025212 0.004237 0.021186 -0.012721 0.006286 -0.003250 2 C 0.133691 0.021090 -0.060590 -0.038294 -0.001272 0.000396 3 H 0.000900 0.000393 -0.027826 0.000232 0.002645 0.002555 4 H 0.025858 0.004529 -0.016236 -0.004599 0.001083 -0.001395 5 C -0.143574 -0.140702 0.001333 0.071031 -0.036513 0.007149 6 H -0.028140 -0.036180 0.022299 -0.008737 -0.010918 0.008188 7 C 5.962005 0.494451 0.150492 -0.144483 -0.004502 0.063342 8 H 0.494451 0.619326 -0.091790 -0.036335 0.033209 -0.052858 9 H 0.150492 -0.091790 0.786381 -0.046885 -0.052487 0.009202 10 C -0.144483 -0.036335 -0.046885 5.921855 0.331120 -0.369286 11 H -0.004502 0.033209 -0.052487 0.331120 0.563461 -0.126120 12 C 0.063342 -0.052858 0.009202 -0.369286 -0.126120 6.276482 13 H -0.010762 -0.035031 -0.002970 -0.042992 -0.007962 0.396658 14 H 0.005096 0.003682 -0.034355 0.030869 0.027531 0.361969 15 H -0.009118 -0.005253 0.006792 -0.056153 -0.040478 0.476472 16 O 0.044122 0.012581 0.009138 -0.010047 0.005824 -0.001166 17 O 0.007507 -0.011216 -0.024019 -0.007935 0.000474 0.002545 18 H 0.017753 0.008823 -0.009199 -0.002308 -0.000252 0.000996 19 O 0.038538 0.003412 0.004283 -0.080196 -0.047716 0.060478 20 O -0.006291 -0.001306 -0.003427 -0.143398 0.064734 0.025854 13 14 15 16 17 18 1 H -0.001052 -0.000404 -0.000410 -0.005767 0.001769 0.000189 2 C -0.000276 0.002239 -0.001946 0.031736 -0.020648 0.005898 3 H 0.000099 0.000152 0.000135 0.005343 -0.004766 0.000223 4 H 0.000034 0.000046 -0.000128 0.035678 -0.009322 -0.000551 5 C 0.014877 -0.005810 0.004167 -0.130707 -0.030791 -0.012222 6 H 0.002043 -0.000477 0.000315 -0.079244 -0.009779 0.008041 7 C -0.010762 0.005096 -0.009118 0.044122 0.007507 0.017753 8 H -0.035031 0.003682 -0.005253 0.012581 -0.011216 0.008823 9 H -0.002970 -0.034355 0.006792 0.009138 -0.024019 -0.009199 10 C -0.042992 0.030869 -0.056153 -0.010047 -0.007935 -0.002308 11 H -0.007962 0.027531 -0.040478 0.005824 0.000474 -0.000252 12 C 0.396658 0.361969 0.476472 -0.001166 0.002545 0.000996 13 H 0.414617 0.002297 -0.011923 -0.000868 0.000866 0.000057 14 H 0.002297 0.396555 -0.024436 -0.000087 0.000551 0.000118 15 H -0.011923 -0.024436 0.400644 -0.000427 0.000033 0.000053 16 O -0.000868 -0.000087 -0.000427 8.747518 -0.171982 0.018008 17 O 0.000866 0.000551 0.000033 -0.171982 8.412018 0.182347 18 H 0.000057 0.000118 0.000053 0.018008 0.182347 0.603406 19 O 0.020549 -0.004205 0.004164 0.004473 -0.002343 0.000170 20 O 0.008593 -0.001799 -0.005781 -0.000170 -0.000010 -0.000006 19 20 1 H 0.008000 0.002534 2 C 0.002735 -0.001705 3 H -0.000374 -0.000036 4 H -0.001074 0.000378 5 C -0.013537 -0.007043 6 H -0.011672 0.002336 7 C 0.038538 -0.006291 8 H 0.003412 -0.001306 9 H 0.004283 -0.003427 10 C -0.080196 -0.143398 11 H -0.047716 0.064734 12 C 0.060478 0.025854 13 H 0.020549 0.008593 14 H -0.004205 -0.001799 15 H 0.004164 -0.005781 16 O 0.004473 -0.000170 17 O -0.002343 -0.000010 18 H 0.000170 -0.000006 19 O 8.540447 -0.303662 20 O -0.303662 8.775056 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003828 0.003963 -0.002313 -0.000320 -0.000434 -0.002405 2 C 0.003963 0.004804 -0.004035 -0.001737 -0.000037 -0.004620 3 H -0.002313 -0.004035 0.003032 0.000705 0.000606 0.001522 4 H -0.000320 -0.001737 0.000705 -0.000366 0.000955 0.000739 5 C -0.000434 -0.000037 0.000606 0.000955 -0.001334 0.001948 6 H -0.002405 -0.004620 0.001522 0.000739 0.001948 0.014811 7 C 0.001249 0.003552 -0.000208 0.000215 -0.007809 -0.010232 8 H -0.000192 -0.003694 0.000166 -0.000361 0.008915 0.003250 9 H 0.000776 0.006054 -0.001725 0.000271 -0.006281 -0.003565 10 C -0.002727 -0.005558 0.002352 0.000373 0.002324 0.004711 11 H -0.003093 -0.005028 0.000582 -0.000301 0.007268 0.003512 12 C 0.000979 0.003589 0.000184 0.000264 -0.005401 -0.002341 13 H 0.000025 0.000299 0.000001 0.000029 -0.001202 -0.000130 14 H 0.000081 -0.000309 -0.000063 -0.000025 0.000297 -0.000037 15 H -0.000022 0.000491 0.000067 0.000039 -0.000569 -0.000036 16 O 0.000458 0.000753 -0.000477 -0.000181 0.000471 -0.002238 17 O -0.000030 0.000037 -0.000049 0.000014 -0.000033 -0.000300 18 H 0.000008 0.000065 -0.000008 0.000009 -0.000123 -0.000042 19 O 0.001878 0.003800 -0.000647 -0.000415 -0.001380 -0.007450 20 O -0.001349 -0.002838 0.000198 0.000020 0.001213 0.003064 7 8 9 10 11 12 1 H 0.001249 -0.000192 0.000776 -0.002727 -0.003093 0.000979 2 C 0.003552 -0.003694 0.006054 -0.005558 -0.005028 0.003589 3 H -0.000208 0.000166 -0.001725 0.002352 0.000582 0.000184 4 H 0.000215 -0.000361 0.000271 0.000373 -0.000301 0.000264 5 C -0.007809 0.008915 -0.006281 0.002324 0.007268 -0.005401 6 H -0.010232 0.003250 -0.003565 0.004711 0.003512 -0.002341 7 C 0.030527 -0.003441 0.000540 -0.015054 -0.003497 -0.003101 8 H -0.003441 -0.020968 0.010311 -0.006444 -0.007298 0.017810 9 H 0.000540 0.010311 -0.005504 0.004338 0.006216 -0.013986 10 C -0.015054 -0.006444 0.004338 -0.068940 -0.004977 0.045957 11 H -0.003497 -0.007298 0.006216 -0.004977 -0.012321 0.021776 12 C -0.003101 0.017810 -0.013986 0.045957 0.021776 -0.019975 13 H 0.003519 0.002069 -0.000921 0.007493 0.003249 -0.013889 14 H 0.000114 -0.001182 0.001246 -0.010801 -0.002278 0.009795 15 H -0.001461 0.001774 -0.001550 0.015492 0.004993 -0.009902 16 O 0.001004 -0.000870 0.001120 -0.001123 -0.000454 0.000440 17 O 0.000440 -0.000471 0.000381 -0.000223 -0.000091 0.000020 18 H 0.000068 0.000115 -0.000046 -0.000004 0.000016 -0.000033 19 O 0.012622 -0.000747 0.002830 0.031713 -0.008667 -0.036293 20 O -0.000080 0.000142 -0.000369 -0.003178 0.003463 0.005267 13 14 15 16 17 18 1 H 0.000025 0.000081 -0.000022 0.000458 -0.000030 0.000008 2 C 0.000299 -0.000309 0.000491 0.000753 0.000037 0.000065 3 H 0.000001 -0.000063 0.000067 -0.000477 -0.000049 -0.000008 4 H 0.000029 -0.000025 0.000039 -0.000181 0.000014 0.000009 5 C -0.001202 0.000297 -0.000569 0.000471 -0.000033 -0.000123 6 H -0.000130 -0.000037 -0.000036 -0.002238 -0.000300 -0.000042 7 C 0.003519 0.000114 -0.001461 0.001004 0.000440 0.000068 8 H 0.002069 -0.001182 0.001774 -0.000870 -0.000471 0.000115 9 H -0.000921 0.001246 -0.001550 0.001120 0.000381 -0.000046 10 C 0.007493 -0.010801 0.015492 -0.001123 -0.000223 -0.000004 11 H 0.003249 -0.002278 0.004993 -0.000454 -0.000091 0.000016 12 C -0.013889 0.009795 -0.009902 0.000440 0.000020 -0.000033 13 H 0.001106 0.002377 -0.003092 -0.000010 0.000003 -0.000018 14 H 0.002377 -0.001622 0.002322 0.000018 0.000003 0.000003 15 H -0.003092 0.002322 -0.006703 0.000008 0.000000 -0.000002 16 O -0.000010 0.000018 0.000008 0.000719 0.000169 -0.000011 17 O 0.000003 0.000003 0.000000 0.000169 0.000067 -0.000004 18 H -0.000018 0.000003 -0.000002 -0.000011 -0.000004 0.000001 19 O 0.003081 0.001712 -0.009724 0.000531 0.000061 -0.000005 20 O -0.003416 0.000020 0.003750 -0.000221 -0.000014 0.000003 19 20 1 H 0.001878 -0.001349 2 C 0.003800 -0.002838 3 H -0.000647 0.000198 4 H -0.000415 0.000020 5 C -0.001380 0.001213 6 H -0.007450 0.003064 7 C 0.012622 -0.000080 8 H -0.000747 0.000142 9 H 0.002830 -0.000369 10 C 0.031713 -0.003178 11 H -0.008667 0.003463 12 C -0.036293 0.005267 13 H 0.003081 -0.003416 14 H 0.001712 0.000020 15 H -0.009724 0.003750 16 O 0.000531 -0.000221 17 O 0.000061 -0.000014 18 H -0.000005 0.000003 19 O 0.454414 -0.160711 20 O -0.160711 0.863001 Mulliken charges and spin densities: 1 2 1 H 0.332697 0.000361 2 C -1.006678 -0.000448 3 H 0.267939 -0.000110 4 H 0.162402 -0.000075 5 C 0.596441 -0.000604 6 H 0.373579 0.000160 7 C -0.571674 0.008967 8 H 0.204936 -0.001116 9 H 0.358679 0.000135 10 C 0.649264 -0.004276 11 H 0.291853 0.003070 12 C -1.138212 0.001160 13 H 0.253145 0.000574 14 H 0.240467 0.001671 15 H 0.263279 -0.004122 16 O -0.513955 0.000107 17 O -0.315298 -0.000017 18 H 0.178457 -0.000006 19 O -0.222470 0.286604 20 O -0.404852 0.707966 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.243640 -0.000272 5 C 0.970021 -0.000444 7 C -0.008059 0.007985 10 C 0.941116 -0.001207 12 C -0.381321 -0.000716 16 O -0.513955 0.000107 17 O -0.136841 -0.000023 19 O -0.222470 0.286604 20 O -0.404852 0.707966 APT charges: 1 1 H 0.007974 2 C -0.003759 3 H -0.001199 4 H 0.009139 5 C 0.478677 6 H -0.031364 7 C -0.034914 8 H 0.002858 9 H -0.009588 10 C 0.438607 11 H -0.029515 12 C -0.016008 13 H 0.003897 14 H 0.012245 15 H 0.009870 16 O -0.339366 17 O -0.319194 18 H 0.250235 19 O -0.330054 20 O -0.098541 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.012155 5 C 0.447313 7 C -0.041644 10 C 0.409092 12 C 0.010003 16 O -0.339366 17 O -0.068959 19 O -0.330054 20 O -0.098541 Electronic spatial extent (au): = 1549.7439 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1712 Y= -1.7227 Z= 2.9659 Tot= 3.4342 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3349 YY= -49.2160 ZZ= -56.9356 XY= -0.4912 XZ= 2.4459 YZ= 0.3027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8394 YY= 7.2795 ZZ= -0.4400 XY= -0.4912 XZ= 2.4459 YZ= 0.3027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7095 YYY= -9.5798 ZZZ= -2.6757 XYY= -15.8727 XXY= -19.5364 XXZ= 12.0338 XZZ= -1.5458 YZZ= -0.5771 YYZ= -3.1662 XYZ= 3.7935 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1310.0822 YYYY= -365.3865 ZZZZ= -266.7563 XXXY= 31.9302 XXXZ= 2.6442 YYYX= 43.6798 YYYZ= 4.8793 ZZZX= -3.2669 ZZZY= -3.3385 XXYY= -236.1304 XXZZ= -274.2697 YYZZ= -111.6320 XXYZ= 3.9695 YYXZ= 1.9999 ZZXY= -1.5212 N-N= 4.929330225380D+02 E-N=-2.152700641377D+03 KE= 4.950170927041D+02 Exact polarizability: 91.891 4.253 83.317 -0.580 -0.036 75.525 Approx polarizability: 88.634 7.397 88.406 -1.414 1.270 85.197 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.05641 0.02013 0.01882 2 C(13) 0.00018 0.20569 0.07339 0.06861 3 H(1) -0.00001 -0.03855 -0.01376 -0.01286 4 H(1) 0.00001 0.03884 0.01386 0.01296 5 C(13) 0.00024 0.26977 0.09626 0.08999 6 H(1) 0.00019 0.86895 0.31006 0.28985 7 C(13) 0.00022 0.24298 0.08670 0.08105 8 H(1) -0.00013 -0.56176 -0.20045 -0.18738 9 H(1) -0.00037 -1.66179 -0.59297 -0.55431 10 C(13) -0.01034 -11.61920 -4.14602 -3.87575 11 H(1) 0.00269 12.01716 4.28802 4.00849 12 C(13) 0.00601 6.75555 2.41055 2.25341 13 H(1) -0.00018 -0.82644 -0.29489 -0.27567 14 H(1) -0.00007 -0.30950 -0.11044 -0.10324 15 H(1) -0.00028 -1.23205 -0.43963 -0.41097 16 O(17) -0.00003 0.02047 0.00731 0.00683 17 O(17) 0.00000 0.00092 0.00033 0.00031 18 H(1) 0.00000 -0.00033 -0.00012 -0.00011 19 O(17) 0.04014 -24.33269 -8.68251 -8.11651 20 O(17) 0.03960 -24.00254 -8.56470 -8.00639 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001701 -0.000962 -0.000738 2 Atom 0.002422 -0.001606 -0.000816 3 Atom 0.000990 -0.001244 0.000254 4 Atom 0.001630 -0.000709 -0.000922 5 Atom 0.005410 -0.004013 -0.001397 6 Atom 0.009486 -0.004747 -0.004739 7 Atom 0.003895 -0.002252 -0.001642 8 Atom 0.002773 0.000593 -0.003365 9 Atom 0.000711 -0.001425 0.000714 10 Atom -0.002943 -0.008009 0.010952 11 Atom -0.005475 -0.010567 0.016042 12 Atom 0.003595 -0.001813 -0.001782 13 Atom -0.005192 0.007448 -0.002256 14 Atom -0.002770 -0.001220 0.003990 15 Atom -0.003616 0.000011 0.003606 16 Atom 0.001540 -0.000721 -0.000819 17 Atom 0.001817 -0.000734 -0.001083 18 Atom 0.001179 -0.000357 -0.000822 19 Atom -0.100708 0.865319 -0.764611 20 Atom -0.134941 1.603543 -1.468603 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003196 -0.003651 0.002549 2 Atom -0.001556 -0.002563 0.000931 3 Atom -0.000573 -0.001973 0.000514 4 Atom -0.001248 -0.001079 0.000481 5 Atom 0.000321 -0.003316 -0.000214 6 Atom -0.001065 0.000277 -0.000207 7 Atom 0.006004 -0.005845 -0.003122 8 Atom 0.005561 -0.002638 -0.002130 9 Atom 0.001719 -0.003191 -0.001695 10 Atom 0.003754 -0.007195 -0.009890 11 Atom 0.000528 -0.009034 0.001004 12 Atom -0.012259 0.010643 -0.014730 13 Atom -0.000432 0.000108 -0.004870 14 Atom 0.000046 -0.000793 -0.004267 15 Atom -0.002841 0.004818 -0.010157 16 Atom 0.001172 -0.001639 -0.001287 17 Atom 0.000979 -0.000065 0.000032 18 Atom 0.000950 -0.000223 -0.000099 19 Atom -1.136462 -0.120834 0.142004 20 Atom -2.090318 -0.158612 0.251897 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0035 -1.854 -0.662 -0.618 0.3067 -0.4570 0.8349 1 H(1) Bbb -0.0031 -1.641 -0.586 -0.547 0.6371 0.7503 0.1767 Bcc 0.0066 3.495 1.247 1.166 0.7072 -0.4777 -0.5212 Baa -0.0023 -0.304 -0.108 -0.101 0.2976 -0.4713 0.8302 2 C(13) Bbb -0.0021 -0.284 -0.101 -0.095 0.4594 0.8330 0.3082 Bcc 0.0044 0.588 0.210 0.196 0.8369 -0.2897 -0.4644 Baa -0.0014 -0.756 -0.270 -0.252 -0.3171 0.7344 -0.6002 3 H(1) Bbb -0.0014 -0.725 -0.259 -0.242 0.5744 0.6522 0.4946 Bcc 0.0028 1.481 0.529 0.494 0.7547 -0.1879 -0.6286 Baa -0.0013 -0.706 -0.252 -0.236 0.2262 -0.2732 0.9350 4 H(1) Bbb -0.0012 -0.666 -0.237 -0.222 0.4406 0.8848 0.1519 Bcc 0.0026 1.372 0.489 0.458 0.8688 -0.3776 -0.3205 Baa -0.0040 -0.541 -0.193 -0.180 -0.0099 0.9976 0.0685 5 C(13) Bbb -0.0027 -0.368 -0.131 -0.123 0.3782 -0.0597 0.9238 Bcc 0.0068 0.909 0.324 0.303 0.9257 0.0350 -0.3767 Baa -0.0050 -2.655 -0.947 -0.886 0.0453 0.7784 0.6261 6 H(1) Bbb -0.0046 -2.452 -0.875 -0.818 -0.0625 -0.6233 0.7795 Bcc 0.0096 5.107 1.822 1.703 0.9970 -0.0745 0.0204 Baa -0.0060 -0.812 -0.290 -0.271 -0.6171 0.7257 -0.3042 7 C(13) Bbb -0.0050 -0.668 -0.238 -0.223 0.1982 0.5175 0.8324 Bcc 0.0110 1.479 0.528 0.493 0.7615 0.4533 -0.4632 Baa -0.0044 -2.321 -0.828 -0.774 0.2678 0.1111 0.9571 8 H(1) Bbb -0.0040 -2.125 -0.758 -0.709 -0.6145 0.7847 0.0809 Bcc 0.0083 4.446 1.586 1.483 0.7421 0.6098 -0.2784 Baa -0.0025 -1.323 -0.472 -0.441 0.7336 -0.1208 0.6687 9 H(1) Bbb -0.0024 -1.256 -0.448 -0.419 -0.1610 0.9252 0.3437 Bcc 0.0048 2.580 0.920 0.860 0.6602 0.3598 -0.6593 Baa -0.0123 -1.649 -0.588 -0.550 -0.0900 0.9261 0.3663 10 C(13) Bbb -0.0060 -0.802 -0.286 -0.267 0.9299 -0.0536 0.3639 Bcc 0.0183 2.450 0.874 0.817 -0.3567 -0.3734 0.8564 Baa -0.0109 -5.823 -2.078 -1.942 -0.3338 0.9312 -0.1466 11 H(1) Bbb -0.0084 -4.502 -1.606 -1.502 0.8787 0.3637 0.3094 Bcc 0.0194 10.325 3.684 3.444 -0.3414 0.0255 0.9396 Baa -0.0166 -2.234 -0.797 -0.745 0.1006 0.7417 0.6631 12 C(13) Bbb -0.0085 -1.138 -0.406 -0.380 0.7925 0.3432 -0.5041 Bcc 0.0251 3.372 1.203 1.125 0.6015 -0.5762 0.5533 Baa -0.0052 -2.780 -0.992 -0.927 0.9970 0.0548 0.0538 13 H(1) Bbb -0.0043 -2.280 -0.814 -0.761 -0.0707 0.3805 0.9221 Bcc 0.0095 5.060 1.806 1.688 -0.0300 0.9232 -0.3832 Baa -0.0037 -1.998 -0.713 -0.666 0.3521 0.8038 0.4795 14 H(1) Bbb -0.0027 -1.438 -0.513 -0.480 0.9327 -0.3438 -0.1088 Bcc 0.0064 3.436 1.226 1.146 -0.0774 -0.4855 0.8708 Baa -0.0087 -4.662 -1.663 -1.555 -0.2429 0.7004 0.6712 15 H(1) Bbb -0.0051 -2.737 -0.977 -0.913 0.9220 0.3817 -0.0647 Bcc 0.0139 7.399 2.640 2.468 0.3015 -0.6031 0.7385 Baa -0.0021 0.153 0.055 0.051 0.1659 0.5887 0.7912 16 O(17) Bbb -0.0010 0.070 0.025 0.023 -0.5887 0.7028 -0.3994 Bcc 0.0031 -0.224 -0.080 -0.075 0.7911 0.3995 -0.4631 Baa -0.0011 0.082 0.029 0.027 0.2192 -0.6081 0.7630 17 O(17) Bbb -0.0010 0.074 0.026 0.025 -0.2355 0.7259 0.6462 Bcc 0.0022 -0.156 -0.056 -0.052 0.9468 0.3214 -0.0159 Baa -0.0008 -0.452 -0.161 -0.151 0.1647 -0.1214 0.9788 18 H(1) Bbb -0.0008 -0.432 -0.154 -0.144 -0.4076 0.8953 0.1797 Bcc 0.0017 0.884 0.315 0.295 0.8982 0.4285 -0.0980 Baa -0.8588 62.142 22.174 20.728 0.8142 0.5146 0.2688 19 O(17) Bbb -0.7727 55.909 19.950 18.649 -0.1838 -0.2107 0.9601 Bcc 1.6315 -118.051 -42.123 -39.378 -0.5507 0.8312 0.0770 Baa -1.5310 110.781 39.530 36.953 0.8116 0.5557 -0.1804 20 O(17) Bbb -1.4869 107.591 38.391 35.888 0.1866 0.0462 0.9814 Bcc 3.0179 -218.372 -77.921 -72.841 -0.5537 0.8301 0.0662 --------------------------------------------------------------------------------- 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 --- -9.8056 -5.6573 -3.3534 -0.0008 -0.0005 0.0004 Low frequencies --- 24.6494 76.3648 93.9919 Diagonal vibrational polarizability: 80.3802410 31.6851557 29.3539036 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 -- 24.6096 76.3642 93.9896 Red. masses -- 4.3958 7.7335 3.5918 Frc consts -- 0.0016 0.0266 0.0187 IR Inten -- 1.0215 1.1673 0.4497 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.02 0.41 0.18 -0.06 0.01 0.02 -0.01 -0.11 2 6 -0.14 -0.04 0.24 0.12 0.04 -0.07 0.08 -0.08 0.05 3 1 -0.26 -0.16 0.19 -0.04 0.14 -0.07 0.31 -0.16 0.07 4 1 -0.11 -0.02 0.21 0.22 0.10 -0.22 -0.03 -0.12 0.25 5 6 -0.01 0.05 0.11 0.11 -0.02 0.02 -0.02 -0.03 -0.04 6 1 0.05 0.16 0.15 0.22 -0.11 0.02 -0.11 0.03 -0.04 7 6 0.01 0.05 0.08 0.01 -0.05 0.18 0.01 -0.07 -0.18 8 1 -0.01 0.05 0.08 -0.07 -0.13 0.30 0.07 0.01 -0.31 9 1 0.06 0.05 0.09 0.02 0.12 0.22 -0.02 -0.23 -0.23 10 6 0.01 0.06 -0.01 0.03 -0.12 0.06 -0.01 0.00 -0.06 11 1 0.03 0.13 -0.13 0.11 -0.08 -0.03 -0.12 0.07 -0.14 12 6 0.02 0.12 0.10 0.04 -0.11 0.05 0.00 0.12 0.19 13 1 -0.01 0.04 0.24 0.00 -0.14 0.10 0.11 0.02 0.32 14 1 0.07 0.27 0.14 0.10 -0.06 0.08 -0.07 0.28 0.21 15 1 0.02 0.10 0.01 0.04 -0.13 -0.02 -0.01 0.16 0.22 16 8 0.01 -0.03 -0.04 0.07 0.06 -0.08 -0.02 -0.01 0.06 17 8 0.12 0.09 -0.17 0.10 0.07 -0.08 -0.17 0.08 0.00 18 1 0.09 0.02 -0.28 -0.06 0.10 -0.10 -0.05 0.02 -0.04 19 8 -0.03 -0.12 -0.06 -0.04 -0.24 0.01 0.14 -0.14 -0.06 20 8 -0.02 -0.15 -0.19 -0.41 0.32 -0.05 -0.01 0.11 0.01 4 5 6 A A A Frequencies -- 128.5294 171.8563 206.7806 Red. masses -- 4.8204 3.5438 1.3046 Frc consts -- 0.0469 0.0617 0.0329 IR Inten -- 3.8834 2.4152 2.2992 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.03 0.28 0.11 0.00 -0.16 -0.15 0.28 -0.47 2 6 -0.06 0.00 0.16 0.18 -0.09 0.06 0.03 0.04 -0.01 3 1 -0.10 -0.17 0.11 0.47 -0.16 0.09 0.56 0.06 0.08 4 1 -0.06 0.05 0.24 0.04 -0.13 0.30 -0.29 -0.18 0.31 5 6 -0.01 0.13 -0.03 0.06 -0.03 -0.03 -0.02 0.02 0.01 6 1 0.05 0.27 0.01 0.15 0.01 0.00 -0.06 0.01 0.00 7 6 -0.04 0.07 -0.13 -0.04 -0.12 -0.03 -0.01 0.03 0.00 8 1 -0.07 0.13 -0.21 0.03 -0.07 -0.10 0.00 0.04 -0.01 9 1 -0.06 -0.02 -0.16 -0.10 -0.19 -0.06 -0.02 0.02 -0.01 10 6 -0.02 -0.01 -0.07 -0.08 0.00 0.05 -0.01 0.01 0.01 11 1 0.03 -0.01 -0.10 -0.19 0.00 0.08 0.01 0.01 0.01 12 6 -0.14 -0.09 0.01 0.07 0.13 0.03 -0.07 -0.04 0.00 13 1 -0.21 -0.10 0.04 0.22 0.12 0.00 -0.13 -0.03 0.01 14 1 -0.21 -0.03 0.01 0.10 0.08 0.02 -0.08 -0.03 0.00 15 1 -0.10 -0.20 0.04 0.02 0.30 0.04 -0.04 -0.11 0.00 16 8 -0.02 0.14 -0.13 -0.01 0.14 -0.14 0.01 -0.05 0.04 17 8 0.18 -0.21 0.18 0.06 -0.05 0.02 0.08 0.01 -0.03 18 1 0.03 -0.01 0.43 -0.26 0.11 0.15 0.25 -0.07 -0.09 19 8 0.10 -0.09 -0.07 -0.17 0.09 0.05 -0.01 0.00 0.00 20 8 -0.01 0.08 0.01 -0.06 -0.09 -0.02 -0.02 0.00 -0.01 7 8 9 A A A Frequencies -- 227.5720 231.1056 270.9618 Red. masses -- 1.1004 1.0500 2.4886 Frc consts -- 0.0336 0.0330 0.1077 IR Inten -- 124.0023 8.4227 4.5622 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.05 0.10 -0.03 0.03 -0.02 0.31 -0.27 0.21 2 6 0.02 -0.01 0.01 -0.01 0.01 0.00 0.12 0.02 -0.03 3 1 -0.08 -0.03 -0.01 0.02 0.01 0.01 -0.22 0.08 -0.06 4 1 0.07 0.04 -0.03 -0.04 -0.01 0.01 0.42 0.27 -0.24 5 6 0.01 0.01 -0.02 0.00 0.00 0.01 -0.01 0.00 0.00 6 1 0.03 0.02 -0.01 -0.01 0.00 0.01 -0.12 0.00 -0.02 7 6 0.00 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 -0.11 8 1 0.03 0.01 -0.03 -0.01 0.00 0.02 0.03 0.07 -0.25 9 1 -0.03 -0.02 -0.02 0.01 0.03 0.01 -0.06 -0.17 -0.17 10 6 0.00 0.00 0.02 0.00 0.01 0.00 -0.06 0.02 -0.01 11 1 -0.01 0.00 0.02 -0.01 0.02 -0.01 -0.09 0.01 0.02 12 6 0.00 0.00 0.01 0.00 0.01 0.00 -0.13 0.00 0.07 13 1 0.10 0.05 -0.09 0.36 0.20 -0.38 -0.13 -0.02 0.10 14 1 -0.09 -0.11 -0.03 -0.37 -0.40 -0.16 -0.25 0.05 0.06 15 1 0.00 0.06 0.14 -0.01 0.19 0.51 -0.10 -0.06 0.16 16 8 0.01 0.02 -0.03 0.00 -0.01 0.02 0.04 -0.09 0.12 17 8 -0.05 0.01 0.01 0.02 0.00 0.00 0.14 0.02 -0.01 18 1 0.92 -0.21 0.04 -0.21 0.05 -0.01 -0.03 -0.01 -0.12 19 8 -0.02 0.00 0.01 0.02 -0.03 -0.01 -0.07 0.07 0.00 20 8 -0.02 -0.01 -0.01 0.00 0.00 -0.02 -0.03 -0.01 -0.04 10 11 12 A A A Frequencies -- 308.0157 335.9831 415.8763 Red. masses -- 3.9590 2.4819 3.1273 Frc consts -- 0.2213 0.1651 0.3187 IR Inten -- 3.1530 0.3887 1.1293 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.05 -0.07 0.25 -0.25 0.00 0.28 -0.24 -0.03 2 6 -0.02 0.11 -0.03 0.16 -0.07 0.04 0.12 0.05 0.04 3 1 -0.07 0.25 -0.01 0.18 -0.08 0.04 0.17 0.05 0.05 4 1 0.04 0.12 -0.14 0.27 0.10 0.11 0.30 0.33 0.15 5 6 -0.07 0.04 0.07 -0.04 -0.06 0.03 -0.15 0.07 -0.01 6 1 -0.10 0.01 0.06 0.02 -0.10 0.03 -0.22 0.10 -0.02 7 6 -0.10 -0.06 -0.03 -0.04 0.04 0.15 -0.03 0.11 -0.04 8 1 -0.21 -0.02 -0.08 -0.11 -0.17 0.46 0.08 0.18 -0.15 9 1 -0.04 -0.10 -0.03 0.13 0.36 0.29 -0.14 -0.03 -0.10 10 6 -0.11 -0.09 -0.10 -0.04 0.06 -0.10 0.03 0.06 0.14 11 1 -0.18 -0.04 -0.16 0.01 0.09 -0.16 0.10 0.04 0.15 12 6 0.13 0.13 -0.12 -0.11 0.06 -0.03 0.09 0.00 -0.06 13 1 0.32 0.08 -0.09 -0.12 0.05 -0.02 0.01 0.09 -0.19 14 1 0.30 0.11 -0.09 -0.20 0.08 -0.04 0.32 -0.18 -0.06 15 1 0.03 0.41 -0.24 -0.09 -0.01 0.04 0.06 0.05 -0.24 16 8 -0.05 0.00 0.07 -0.06 -0.02 -0.04 -0.14 -0.06 -0.02 17 8 0.15 0.04 0.01 -0.02 -0.04 -0.04 -0.02 -0.08 -0.06 18 1 0.26 -0.04 -0.06 0.09 -0.06 -0.03 -0.08 -0.07 -0.06 19 8 0.01 -0.13 -0.08 0.04 0.01 -0.10 0.08 -0.09 0.13 20 8 -0.01 -0.05 0.23 0.06 0.03 0.06 -0.01 0.00 -0.07 13 14 15 A A A Frequencies -- 432.1974 479.7418 520.6722 Red. masses -- 4.3940 2.7503 3.2396 Frc consts -- 0.4836 0.3729 0.5175 IR Inten -- 6.6303 0.6007 5.5008 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.01 0.24 0.07 -0.01 0.05 0.05 0.17 -0.07 2 6 0.02 -0.07 0.03 0.02 0.07 0.05 0.04 0.20 0.08 3 1 0.00 -0.42 -0.06 0.09 -0.05 0.03 0.04 0.49 0.15 4 1 -0.02 -0.04 0.21 0.06 0.18 0.20 0.07 0.14 -0.11 5 6 0.11 0.09 -0.21 -0.04 0.12 -0.07 0.10 0.03 0.18 6 1 0.01 0.14 -0.21 -0.11 0.16 -0.07 0.24 0.13 0.23 7 6 0.03 0.17 -0.04 -0.03 0.09 -0.02 0.08 -0.03 0.00 8 1 0.04 0.07 0.10 -0.27 -0.02 0.18 0.10 0.17 -0.29 9 1 -0.15 0.37 -0.03 -0.04 0.36 0.05 0.14 -0.38 -0.08 10 6 -0.04 0.10 0.02 0.05 -0.17 -0.09 0.02 0.04 -0.04 11 1 0.02 0.14 -0.06 0.10 -0.21 -0.03 0.03 0.07 -0.09 12 6 -0.05 0.08 -0.10 0.14 -0.09 0.12 -0.05 0.03 -0.01 13 1 -0.14 0.16 -0.20 0.39 -0.24 0.30 -0.09 0.03 -0.02 14 1 0.07 -0.03 -0.11 -0.01 0.12 0.14 -0.14 0.04 -0.03 15 1 -0.06 0.07 -0.21 0.10 0.06 0.26 -0.01 -0.06 0.05 16 8 0.22 -0.10 0.05 0.01 -0.07 0.00 0.07 -0.07 -0.09 17 8 -0.08 -0.01 0.01 -0.04 -0.06 -0.03 -0.15 -0.13 -0.07 18 1 -0.19 0.02 0.00 -0.07 -0.05 -0.02 -0.14 -0.07 0.03 19 8 -0.07 -0.12 0.03 -0.08 0.09 -0.05 -0.04 -0.02 -0.04 20 8 -0.10 -0.08 0.15 -0.01 0.00 0.03 -0.03 -0.03 0.07 16 17 18 A A A Frequencies -- 599.5860 811.2375 857.5927 Red. masses -- 3.8207 2.6136 2.1532 Frc consts -- 0.8093 1.0134 0.9330 IR Inten -- 9.8477 4.3718 0.4543 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.16 -0.09 0.04 -0.15 -0.06 -0.06 0.37 0.38 2 6 -0.02 -0.08 -0.05 -0.01 -0.06 -0.05 0.04 0.15 0.04 3 1 0.03 -0.07 -0.04 0.06 -0.14 -0.05 -0.08 -0.21 -0.06 4 1 0.02 -0.02 -0.01 0.02 0.02 0.05 -0.09 0.09 0.21 5 6 -0.08 -0.05 0.01 -0.01 0.01 0.01 0.03 0.02 -0.12 6 1 -0.17 -0.09 -0.02 0.11 -0.08 0.01 -0.10 -0.14 -0.18 7 6 0.20 0.10 -0.04 -0.10 0.07 0.13 0.03 -0.16 0.01 8 1 0.41 0.15 -0.16 0.10 0.37 -0.34 0.14 -0.27 0.15 9 1 0.25 -0.12 -0.09 -0.40 -0.45 -0.09 -0.08 0.02 0.04 10 6 0.20 0.11 -0.07 -0.04 0.02 0.14 0.01 0.05 0.07 11 1 0.38 0.14 -0.17 0.18 0.12 -0.10 -0.15 0.16 -0.08 12 6 0.06 -0.04 0.02 0.05 -0.06 0.07 0.04 0.00 0.04 13 1 -0.06 -0.04 0.05 0.02 0.02 -0.06 -0.26 0.15 -0.12 14 1 -0.19 0.03 0.00 0.20 -0.24 0.06 0.03 -0.21 -0.01 15 1 0.16 -0.29 0.20 0.03 -0.02 -0.03 0.13 -0.30 0.00 16 8 -0.15 0.07 0.00 0.05 -0.01 -0.01 -0.08 0.00 0.05 17 8 0.05 0.04 0.01 0.00 0.01 0.01 0.01 -0.03 -0.03 18 1 0.03 0.03 -0.01 -0.01 0.01 0.01 0.00 -0.05 -0.06 19 8 -0.13 -0.02 -0.05 -0.01 0.02 -0.22 -0.01 0.01 -0.09 20 8 -0.10 -0.07 0.15 0.03 0.02 0.03 0.00 0.00 0.02 19 20 21 A A A Frequencies -- 909.7756 925.9854 957.9839 Red. masses -- 1.5471 2.0157 1.8897 Frc consts -- 0.7545 1.0183 1.0218 IR Inten -- 5.7952 9.4788 4.6492 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.22 -0.29 0.12 -0.32 -0.09 0.05 -0.10 -0.01 2 6 -0.04 -0.03 0.05 -0.10 0.07 0.00 -0.05 0.06 0.02 3 1 0.05 0.38 0.15 0.20 -0.13 0.00 0.08 0.00 0.02 4 1 0.11 0.05 -0.15 0.10 0.49 0.40 0.04 0.24 0.19 5 6 -0.07 -0.03 0.01 -0.12 0.00 -0.06 -0.05 -0.03 -0.04 6 1 -0.07 0.29 0.09 0.02 -0.11 -0.07 -0.07 -0.06 -0.05 7 6 0.00 -0.04 -0.09 -0.02 -0.11 0.09 0.17 0.00 -0.01 8 1 -0.04 -0.24 0.21 0.03 -0.01 -0.07 0.35 -0.10 0.10 9 1 0.03 0.31 0.02 -0.04 -0.29 0.03 0.29 0.02 0.02 10 6 -0.02 0.05 0.03 0.05 0.00 -0.04 -0.06 -0.08 0.08 11 1 -0.21 0.14 -0.06 0.05 -0.02 -0.01 0.06 -0.11 0.10 12 6 0.06 -0.03 0.07 0.02 0.04 -0.06 -0.12 -0.02 0.02 13 1 -0.18 0.13 -0.13 -0.09 -0.03 0.08 0.24 -0.02 -0.05 14 1 0.16 -0.30 0.03 -0.28 0.21 -0.07 0.29 -0.08 0.08 15 1 0.11 -0.23 -0.06 0.10 -0.18 0.14 -0.31 0.50 -0.20 16 8 0.07 -0.01 -0.04 0.10 -0.03 -0.05 0.01 0.00 -0.03 17 8 0.00 0.03 0.03 0.00 0.05 0.05 0.01 0.02 0.02 18 1 0.01 0.04 0.05 0.00 0.05 0.05 -0.01 0.02 0.01 19 8 -0.01 0.01 -0.04 0.01 -0.01 0.05 0.00 0.01 -0.06 20 8 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1022.9621 1024.5361 1072.7649 Red. masses -- 1.7680 4.0380 2.7202 Frc consts -- 1.0901 2.4973 1.8444 IR Inten -- 4.7602 2.7114 6.0199 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.06 -0.20 0.09 -0.37 -0.14 -0.05 0.25 0.14 2 6 -0.01 -0.04 0.05 -0.09 -0.04 -0.08 0.04 0.07 0.08 3 1 -0.03 0.31 0.12 0.16 -0.25 -0.09 -0.11 0.17 0.08 4 1 0.04 -0.09 -0.21 0.05 0.27 0.22 -0.05 -0.08 -0.03 5 6 -0.01 0.02 -0.06 -0.03 0.04 0.05 -0.10 -0.18 -0.05 6 1 -0.13 0.32 0.00 0.00 -0.05 0.03 -0.09 -0.26 -0.08 7 6 0.01 -0.06 0.01 0.04 -0.01 0.01 -0.11 0.02 -0.01 8 1 0.24 -0.15 0.11 -0.19 0.06 -0.04 0.34 -0.08 0.04 9 1 -0.40 0.09 -0.04 0.34 -0.09 0.06 -0.11 -0.01 -0.03 10 6 0.06 -0.05 0.12 -0.03 -0.01 -0.06 -0.06 0.18 -0.07 11 1 0.28 -0.10 0.14 -0.26 0.03 -0.07 0.27 0.13 -0.08 12 6 -0.03 0.05 -0.09 0.01 0.00 0.06 0.03 -0.14 -0.01 13 1 0.01 -0.09 0.13 -0.11 0.13 -0.13 0.44 -0.31 0.17 14 1 -0.28 0.34 -0.07 0.16 -0.24 0.03 0.14 0.08 0.07 15 1 -0.02 0.06 0.13 0.01 -0.06 -0.11 -0.06 0.17 0.05 16 8 0.01 0.07 0.07 0.09 0.23 0.20 0.10 0.07 0.03 17 8 0.00 -0.05 -0.06 -0.03 -0.18 -0.20 0.00 -0.03 -0.04 18 1 0.02 -0.01 0.02 0.09 -0.01 0.10 0.03 0.04 0.08 19 8 0.01 -0.01 -0.05 0.00 0.00 0.02 0.00 -0.01 0.04 20 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1144.0721 1150.7221 1177.6137 Red. masses -- 1.9998 2.4250 2.0532 Frc consts -- 1.5422 1.8920 1.6776 IR Inten -- 27.9390 7.1984 41.3912 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.04 0.14 0.02 -0.16 -0.15 0.08 -0.32 -0.12 2 6 0.01 0.03 -0.03 -0.03 -0.05 -0.04 -0.12 0.03 0.02 3 1 0.00 -0.16 -0.07 0.08 -0.05 -0.03 0.26 0.10 0.10 4 1 -0.04 0.05 0.14 0.07 0.07 -0.04 0.13 0.39 0.18 5 6 -0.03 -0.09 0.09 0.08 0.16 -0.02 0.21 -0.09 0.00 6 1 -0.05 -0.30 0.03 0.15 0.41 0.05 0.31 -0.30 -0.03 7 6 0.04 0.09 -0.09 0.06 -0.08 0.05 -0.05 0.01 -0.08 8 1 -0.10 0.03 0.03 0.25 -0.08 0.03 -0.21 -0.03 0.00 9 1 0.18 0.21 -0.02 0.21 -0.09 0.08 -0.30 0.27 -0.07 10 6 -0.10 -0.01 0.14 -0.16 0.16 -0.01 0.04 0.06 0.02 11 1 -0.36 -0.09 0.35 -0.31 0.13 0.09 0.16 0.04 0.01 12 6 0.08 0.00 -0.09 0.05 -0.13 -0.05 -0.01 -0.02 0.00 13 1 -0.08 -0.15 0.20 0.32 -0.35 0.25 0.09 -0.04 0.01 14 1 -0.32 0.26 -0.09 -0.02 0.17 0.01 0.05 0.03 0.02 15 1 0.18 -0.22 0.26 0.04 -0.01 0.18 -0.05 0.09 -0.01 16 8 0.03 0.02 -0.02 -0.06 -0.04 0.02 -0.08 0.01 0.03 17 8 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 0.00 0.01 18 1 0.02 0.04 0.06 -0.03 -0.05 -0.08 0.00 -0.10 -0.15 19 8 0.03 -0.01 -0.07 0.01 -0.02 0.00 0.00 0.00 -0.01 20 8 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 28 29 30 A A A Frequencies -- 1194.0767 1271.5640 1288.8170 Red. masses -- 2.1866 3.2106 2.0168 Frc consts -- 1.8369 3.0585 1.9738 IR Inten -- 2.3506 9.4209 7.3676 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.00 0.18 -0.06 0.06 -0.13 0.05 -0.05 0.11 2 6 0.02 0.01 -0.12 0.01 -0.03 0.06 -0.01 0.02 -0.05 3 1 -0.02 -0.45 -0.23 -0.06 0.19 0.10 0.06 -0.14 -0.07 4 1 -0.13 -0.03 0.16 0.06 -0.07 -0.15 -0.05 0.05 0.11 5 6 -0.05 0.07 0.16 -0.03 0.04 -0.10 0.02 -0.03 0.07 6 1 -0.05 0.25 0.21 0.17 -0.19 -0.14 -0.07 0.23 0.13 7 6 -0.07 -0.11 -0.09 -0.05 -0.03 0.02 0.04 0.03 0.02 8 1 -0.20 -0.25 0.15 -0.42 0.09 -0.08 0.53 -0.09 0.10 9 1 0.01 0.17 0.02 0.60 -0.23 0.12 -0.56 0.11 -0.11 10 6 0.11 0.09 0.06 0.04 0.04 0.04 -0.09 -0.07 -0.07 11 1 0.42 0.05 0.06 0.10 -0.02 0.13 -0.02 0.08 -0.33 12 6 -0.05 -0.03 -0.01 -0.02 0.00 0.00 0.03 0.01 0.01 13 1 0.16 -0.05 0.00 0.03 -0.01 0.01 -0.06 0.02 0.01 14 1 0.11 0.07 0.05 0.07 0.01 0.02 -0.05 -0.10 -0.03 15 1 -0.12 0.20 -0.02 -0.03 0.04 0.05 0.05 -0.10 -0.04 16 8 0.04 -0.02 -0.03 0.00 0.00 0.02 -0.01 0.00 -0.01 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.06 0.09 0.00 -0.03 -0.05 0.00 0.01 0.02 19 8 0.01 0.01 -0.03 0.21 0.14 -0.05 0.13 0.09 0.03 20 8 -0.03 -0.02 0.02 -0.21 -0.14 0.02 -0.11 -0.07 0.00 31 32 33 A A A Frequencies -- 1314.0970 1359.8858 1367.1617 Red. masses -- 1.2949 1.2655 1.2426 Frc consts -- 1.3175 1.3788 1.3684 IR Inten -- 2.1211 10.4641 18.0198 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.05 -0.01 -0.01 0.09 0.11 0.05 -0.13 -0.08 2 6 -0.01 0.02 0.00 0.02 0.01 -0.03 -0.02 0.01 0.02 3 1 0.02 -0.05 -0.02 -0.03 0.02 -0.03 0.04 -0.05 0.01 4 1 -0.03 -0.02 0.00 -0.03 0.05 0.13 -0.02 -0.08 -0.11 5 6 0.00 0.00 -0.01 -0.04 -0.08 -0.03 0.05 0.05 0.03 6 1 0.44 0.08 0.08 0.36 0.43 0.17 -0.40 -0.25 -0.13 7 6 -0.10 0.03 -0.05 -0.01 0.02 0.03 -0.01 -0.02 0.01 8 1 0.41 -0.15 0.11 0.05 0.05 -0.02 0.15 -0.02 -0.01 9 1 0.45 -0.06 0.05 -0.13 -0.03 -0.02 -0.09 0.03 0.01 10 6 -0.07 -0.04 0.01 0.06 0.03 -0.06 -0.04 0.04 -0.07 11 1 0.50 -0.12 -0.01 -0.28 -0.29 0.57 0.22 -0.39 0.57 12 6 0.04 0.05 0.01 -0.02 0.01 0.03 0.00 0.04 0.04 13 1 -0.14 0.06 0.02 0.04 0.06 -0.07 0.03 0.05 0.00 14 1 -0.08 -0.09 -0.04 0.07 -0.02 0.03 0.06 -0.16 0.00 15 1 0.09 -0.14 0.01 -0.01 -0.03 -0.06 0.07 -0.17 -0.05 16 8 -0.01 0.00 0.02 -0.01 0.01 0.02 0.00 -0.01 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 18 1 -0.02 -0.07 -0.10 -0.03 -0.15 -0.20 0.02 0.14 0.19 19 8 -0.01 -0.01 0.01 0.01 -0.01 -0.03 0.01 -0.01 -0.02 20 8 0.02 0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 1393.4915 1402.9774 1416.5453 Red. masses -- 1.2449 1.1841 1.2811 Frc consts -- 1.4243 1.3732 1.5146 IR Inten -- 14.7592 40.9291 9.2293 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.03 -0.13 0.10 -0.19 -0.26 0.02 -0.03 0.00 2 6 0.00 -0.01 0.02 0.01 0.05 0.05 0.00 0.01 0.00 3 1 -0.05 -0.07 0.00 -0.10 -0.29 -0.06 0.02 -0.02 0.00 4 1 0.01 -0.05 -0.09 -0.09 -0.21 -0.21 -0.02 -0.02 -0.02 5 6 -0.04 0.08 0.02 -0.03 0.05 0.03 0.01 -0.01 -0.01 6 1 0.47 -0.38 0.00 -0.01 -0.27 -0.05 -0.07 0.06 -0.01 7 6 -0.04 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.01 8 1 0.36 -0.12 0.09 0.09 -0.07 0.07 -0.02 0.00 0.00 9 1 -0.11 0.04 -0.03 -0.11 0.00 -0.03 0.03 -0.03 0.01 10 6 0.08 -0.01 -0.01 0.02 0.00 -0.01 -0.03 0.02 -0.01 11 1 -0.39 0.04 0.04 -0.11 0.02 0.00 0.08 -0.05 0.09 12 6 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.10 -0.10 0.06 13 1 0.04 0.03 -0.09 0.01 0.01 -0.04 -0.37 0.23 -0.33 14 1 0.00 0.10 0.03 -0.02 0.04 0.01 -0.46 0.35 0.04 15 1 -0.05 0.06 -0.04 -0.02 0.03 -0.03 -0.13 0.45 -0.28 16 8 -0.01 -0.03 0.02 0.03 0.04 -0.02 0.00 0.00 0.00 17 8 0.00 0.01 -0.03 -0.01 -0.02 0.04 0.00 0.00 0.00 18 1 0.05 0.28 0.38 -0.10 -0.43 -0.60 0.01 0.04 0.05 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 20 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1422.3708 1429.8754 1482.3284 Red. masses -- 1.5664 1.3743 1.0913 Frc consts -- 1.8672 1.6555 1.4128 IR Inten -- 26.6636 4.2311 1.4341 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.13 -0.03 0.22 -0.32 -0.26 0.05 -0.09 -0.09 2 6 0.03 -0.04 -0.01 0.01 0.12 0.06 0.01 0.01 0.00 3 1 -0.17 0.15 0.01 -0.06 -0.43 -0.08 -0.18 0.04 -0.02 4 1 0.01 0.01 0.12 -0.19 -0.28 -0.26 -0.10 -0.05 0.14 5 6 -0.10 0.06 0.00 0.00 -0.08 -0.05 0.00 -0.01 0.00 6 1 0.54 -0.27 0.03 0.17 0.28 0.07 -0.03 0.02 0.00 7 6 0.14 -0.05 -0.01 0.05 0.01 0.01 -0.04 -0.06 0.03 8 1 -0.32 0.05 -0.08 -0.29 0.08 -0.04 0.24 0.30 -0.53 9 1 -0.37 0.22 -0.06 -0.05 -0.03 -0.02 0.14 0.57 0.23 10 6 -0.10 0.03 -0.02 -0.03 0.01 0.01 0.02 -0.01 0.00 11 1 0.39 -0.09 0.05 0.07 0.02 -0.05 -0.07 0.02 -0.02 12 6 0.02 0.01 0.02 0.00 0.01 -0.01 0.01 0.01 0.00 13 1 -0.05 -0.02 0.07 0.00 -0.04 0.06 -0.08 -0.07 0.13 14 1 -0.07 -0.12 -0.03 0.04 -0.05 -0.01 -0.07 -0.14 -0.05 15 1 0.02 -0.01 -0.07 0.01 -0.02 0.05 -0.04 0.12 -0.04 16 8 0.00 0.00 0.01 -0.03 -0.02 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 18 1 0.00 -0.02 -0.02 0.06 0.22 0.30 -0.01 -0.01 -0.01 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1493.3844 1495.8072 1506.0501 Red. masses -- 1.0537 1.0553 1.0483 Frc consts -- 1.3846 1.3912 1.4009 IR Inten -- 3.2166 3.8206 7.6179 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.11 -0.05 0.20 -0.27 0.57 0.01 -0.01 0.04 2 6 -0.01 -0.01 0.01 -0.03 0.02 -0.03 0.00 0.00 0.00 3 1 0.05 -0.11 -0.01 0.51 0.22 0.11 0.06 -0.01 0.01 4 1 0.12 0.09 -0.10 -0.22 -0.32 -0.20 0.00 -0.02 -0.04 5 6 0.00 0.00 0.00 -0.03 0.03 -0.01 0.00 -0.01 -0.01 6 1 -0.02 0.02 0.01 0.10 -0.08 -0.02 0.00 0.02 0.00 7 6 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 8 1 -0.03 -0.08 0.13 -0.01 0.02 -0.04 -0.04 0.04 -0.05 9 1 -0.01 -0.15 -0.05 -0.01 0.04 0.01 0.05 0.05 0.03 10 6 0.04 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.03 11 1 -0.09 0.02 0.04 -0.05 0.01 0.00 -0.01 0.06 -0.06 12 6 0.03 0.03 0.00 0.00 0.00 -0.01 -0.02 0.02 0.04 13 1 -0.12 -0.26 0.46 -0.06 -0.05 0.08 0.57 0.02 -0.11 14 1 -0.33 -0.51 -0.18 -0.01 -0.08 -0.02 -0.38 0.08 -0.02 15 1 -0.09 0.27 -0.29 -0.02 0.08 0.01 0.05 -0.37 -0.58 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 -0.03 -0.04 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 -- 1509.9195 3054.2530 3058.1604 Red. masses -- 1.0545 1.0584 1.0393 Frc consts -- 1.4165 5.8172 5.7267 IR Inten -- 9.5269 1.9730 10.9305 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 -0.33 -0.05 -0.02 -0.01 0.00 0.43 0.24 -0.05 2 6 0.03 0.01 -0.03 0.00 0.00 0.00 0.00 -0.03 -0.04 3 1 -0.41 0.35 0.00 0.00 0.00 0.00 -0.11 -0.17 0.69 4 1 -0.36 -0.21 0.50 0.02 -0.01 0.01 -0.34 0.28 -0.15 5 6 0.03 0.01 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 6 1 -0.06 -0.04 -0.04 0.04 0.06 -0.22 0.03 0.04 -0.16 7 6 -0.01 0.02 -0.01 0.02 0.05 -0.03 0.00 0.00 0.00 8 1 -0.04 -0.11 0.18 -0.04 -0.39 -0.29 0.00 0.02 0.02 9 1 0.01 -0.21 -0.07 -0.17 -0.18 0.70 0.00 0.00 0.01 10 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.05 0.03 -0.01 0.00 0.01 0.01 -0.01 -0.05 -0.03 12 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 13 1 0.02 -0.05 0.07 0.03 0.20 0.13 0.00 -0.01 -0.01 14 1 -0.07 -0.07 -0.03 0.04 0.05 -0.23 0.00 0.00 0.02 15 1 -0.01 0.02 -0.08 -0.18 -0.06 0.02 0.02 0.01 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.02 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 -- 3058.7985 3070.5745 3093.9049 Red. masses -- 1.0397 1.0808 1.0884 Frc consts -- 5.7312 6.0038 6.1386 IR Inten -- 16.8407 16.0612 3.1277 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.01 0.00 0.14 0.07 -0.01 -0.05 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 3 1 0.00 -0.01 0.03 -0.01 -0.01 0.04 -0.01 -0.02 0.09 4 1 -0.02 0.02 -0.01 -0.11 0.09 -0.05 -0.01 0.01 -0.01 5 6 0.00 0.00 -0.01 0.01 0.02 -0.07 0.00 0.00 0.01 6 1 -0.02 -0.03 0.11 -0.16 -0.22 0.87 0.02 0.03 -0.11 7 6 -0.01 -0.02 0.01 0.00 0.02 0.01 0.00 0.01 0.03 8 1 0.02 0.16 0.12 -0.03 -0.25 -0.18 -0.03 -0.25 -0.17 9 1 0.07 0.07 -0.28 -0.02 -0.03 0.11 0.06 0.07 -0.25 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.04 11 1 0.00 -0.03 -0.01 0.01 0.05 0.03 0.12 0.75 0.45 12 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.01 0.01 0.01 13 1 0.08 0.50 0.33 0.00 -0.02 -0.01 -0.02 -0.09 -0.06 14 1 0.10 0.11 -0.51 0.00 0.00 0.01 0.02 0.02 -0.09 15 1 -0.43 -0.15 0.04 0.01 0.01 0.00 -0.08 -0.03 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3112.2575 3136.7026 3137.9067 Red. masses -- 1.0999 1.1009 1.1016 Frc consts -- 6.2772 6.3820 6.3909 IR Inten -- 13.4665 24.3929 17.0058 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 -0.53 -0.29 0.04 0.13 0.07 -0.01 2 6 0.00 0.00 0.00 0.03 0.05 -0.06 0.00 -0.02 0.02 3 1 0.00 0.00 -0.01 -0.09 -0.14 0.62 0.03 0.04 -0.18 4 1 -0.04 0.03 -0.01 0.25 -0.19 0.09 -0.11 0.09 -0.04 5 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.02 -0.04 0.14 -0.02 -0.03 0.14 0.00 0.00 -0.02 7 6 0.00 -0.04 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.01 8 1 0.08 0.59 0.41 0.01 0.04 0.03 0.01 0.08 0.05 9 1 -0.12 -0.14 0.47 -0.01 -0.02 0.06 -0.02 -0.02 0.07 10 6 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 11 1 0.06 0.32 0.20 0.00 0.00 0.00 0.03 0.20 0.12 12 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.03 -0.08 13 1 -0.02 -0.14 -0.09 0.02 0.16 0.10 0.08 0.51 0.32 14 1 0.03 0.03 -0.14 -0.04 -0.04 0.19 -0.12 -0.15 0.66 15 1 -0.04 -0.01 0.01 0.03 0.01 -0.01 -0.02 -0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 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 -- 3149.7572 3150.5313 3842.9812 Red. masses -- 1.1022 1.1026 1.0684 Frc consts -- 6.4425 6.4482 9.2966 IR Inten -- 8.9126 15.1061 41.3552 Atom AN X Y Z X Y Z X Y Z 1 1 0.46 0.27 -0.05 0.20 0.11 -0.02 0.00 0.00 0.00 2 6 -0.08 0.02 -0.02 -0.03 0.01 -0.01 0.00 0.00 0.00 3 1 -0.03 -0.02 0.11 -0.01 -0.01 0.02 0.00 0.00 0.00 4 1 0.54 -0.46 0.23 0.20 -0.17 0.08 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.02 0.01 0.02 0.09 0.05 0.00 0.00 0.00 12 6 0.03 0.02 -0.01 -0.07 -0.05 0.01 0.00 0.00 0.00 13 1 -0.01 -0.09 -0.06 0.03 0.28 0.19 0.00 0.00 0.00 14 1 -0.02 -0.03 0.14 0.04 0.05 -0.29 0.00 0.00 0.00 15 1 -0.30 -0.10 0.03 0.76 0.25 -0.07 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 -0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 -0.81 0.55 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 -- 720.586792145.552332273.57508 X 0.99948 -0.02871 0.01463 Y 0.02833 0.99928 0.02529 Z -0.01535 -0.02486 0.99957 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12020 0.04037 0.03810 Rotational constants (GHZ): 2.50454 0.84115 0.79379 Zero-point vibrational energy 435400.4 (Joules/Mol) 104.06320 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 35.41 109.87 135.23 184.92 247.26 (Kelvin) 297.51 327.42 332.51 389.85 443.17 483.40 598.35 621.83 690.24 749.13 862.67 1167.19 1233.88 1308.96 1332.28 1378.32 1471.81 1474.08 1543.47 1646.06 1655.63 1694.32 1718.01 1829.49 1854.32 1890.69 1956.57 1967.04 2004.92 2018.57 2038.09 2046.47 2057.27 2132.74 2148.64 2152.13 2166.87 2172.43 4394.38 4400.01 4400.92 4417.87 4451.43 4477.84 4513.01 4514.74 4531.79 4532.91 5529.19 Zero-point correction= 0.165835 (Hartree/Particle) Thermal correction to Energy= 0.176949 Thermal correction to Enthalpy= 0.177893 Thermal correction to Gibbs Free Energy= 0.127626 Sum of electronic and zero-point Energies= -497.699183 Sum of electronic and thermal Energies= -497.688069 Sum of electronic and thermal Enthalpies= -497.687125 Sum of electronic and thermal Free Energies= -497.737392 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.037 38.520 105.795 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.643 Vibrational 109.260 32.558 34.161 Vibration 1 0.593 1.985 6.222 Vibration 2 0.599 1.965 3.982 Vibration 3 0.603 1.953 3.575 Vibration 4 0.611 1.925 2.968 Vibration 5 0.626 1.877 2.415 Vibration 6 0.641 1.830 2.072 Vibration 7 0.651 1.799 1.898 Vibration 8 0.653 1.793 1.870 Vibration 9 0.675 1.727 1.590 Vibration 10 0.698 1.658 1.373 Vibration 11 0.717 1.604 1.231 Vibration 12 0.779 1.436 0.906 Vibration 13 0.793 1.400 0.852 Vibration 14 0.836 1.295 0.711 Vibration 15 0.876 1.204 0.608 Vibration 16 0.958 1.033 0.450 Q Log10(Q) Ln(Q) Total Bot 0.197750D-58 -58.703884 -135.170688 Total V=0 0.375734D+18 17.574880 40.467657 Vib (Bot) 0.238781D-72 -72.622001 -167.218337 Vib (Bot) 1 0.841553D+01 0.925082 2.130079 Vib (Bot) 2 0.269835D+01 0.431098 0.992639 Vib (Bot) 3 0.218598D+01 0.339646 0.782063 Vib (Bot) 4 0.158672D+01 0.200500 0.461669 Vib (Bot) 5 0.117193D+01 0.068901 0.158651 Vib (Bot) 6 0.961748D+00 -0.016939 -0.039003 Vib (Bot) 7 0.866392D+00 -0.062285 -0.143417 Vib (Bot) 8 0.851831D+00 -0.069646 -0.160367 Vib (Bot) 9 0.712892D+00 -0.146976 -0.338425 Vib (Bot) 10 0.614612D+00 -0.211399 -0.486764 Vib (Bot) 11 0.554059D+00 -0.256444 -0.590484 Vib (Bot) 12 0.423542D+00 -0.373103 -0.859102 Vib (Bot) 13 0.402454D+00 -0.395283 -0.910174 Vib (Bot) 14 0.348695D+00 -0.457554 -1.053557 Vib (Bot) 15 0.309819D+00 -0.508891 -1.171766 Vib (Bot) 16 0.249144D+00 -0.603549 -1.389724 Vib (V=0) 0.453694D+04 3.656763 8.420009 Vib (V=0) 1 0.893037D+01 0.950870 2.189458 Vib (V=0) 2 0.324428D+01 0.511118 1.176894 Vib (V=0) 3 0.274243D+01 0.438136 1.008845 Vib (V=0) 4 0.216363D+01 0.335184 0.771789 Vib (V=0) 5 0.177413D+01 0.248986 0.573312 Vib (V=0) 6 0.158396D+01 0.199743 0.459925 Vib (V=0) 7 0.150032D+01 0.176183 0.405677 Vib (V=0) 8 0.148773D+01 0.172525 0.397254 Vib (V=0) 9 0.137076D+01 0.136960 0.315362 Vib (V=0) 10 0.129231D+01 0.111365 0.256428 Vib (V=0) 11 0.124631D+01 0.095627 0.220189 Vib (V=0) 12 0.115528D+01 0.062686 0.144340 Vib (V=0) 13 0.114185D+01 0.057608 0.132648 Vib (V=0) 14 0.110958D+01 0.045159 0.103982 Vib (V=0) 15 0.108821D+01 0.036712 0.084532 Vib (V=0) 16 0.105863D+01 0.024746 0.056980 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.671141D+06 5.826814 13.416735 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002848 -0.000000672 -0.000000691 2 6 -0.000002271 -0.000000379 0.000001174 3 1 -0.000002727 -0.000000418 0.000004172 4 1 -0.000002612 0.000002715 -0.000001471 5 6 -0.000026111 -0.000003993 -0.000010864 6 1 0.000004275 0.000000237 -0.000004549 7 6 0.000007971 0.000000979 0.000010479 8 1 -0.000001401 -0.000005042 -0.000003362 9 1 -0.000000198 -0.000001636 0.000005413 10 6 -0.000015280 0.000004347 0.000002112 11 1 0.000002252 0.000001708 0.000000659 12 6 0.000002443 0.000000275 0.000002353 13 1 0.000000589 -0.000002743 -0.000003490 14 1 -0.000001699 -0.000002266 0.000002875 15 1 0.000003151 0.000002401 -0.000000491 16 8 0.000018264 0.000001294 -0.000000115 17 8 0.000001985 0.000014341 -0.000006454 18 1 -0.000002729 -0.000011480 0.000008859 19 8 -0.000008971 -0.000015245 -0.000001376 20 8 0.000020219 0.000015575 -0.000005232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026111 RMS 0.000007398 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025688 RMS 0.000004611 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00075 0.00191 0.00255 0.00348 0.00391 Eigenvalues --- 0.00588 0.01010 0.03360 0.03699 0.03773 Eigenvalues --- 0.04097 0.04420 0.04436 0.04501 0.04616 Eigenvalues --- 0.05403 0.05563 0.06761 0.06985 0.07436 Eigenvalues --- 0.11056 0.12391 0.12493 0.13140 0.13351 Eigenvalues --- 0.14329 0.14426 0.17630 0.18074 0.18457 Eigenvalues --- 0.18939 0.19739 0.21734 0.24552 0.26995 Eigenvalues --- 0.28687 0.30276 0.30676 0.31632 0.33004 Eigenvalues --- 0.33487 0.33833 0.34055 0.34150 0.34316 Eigenvalues --- 0.34403 0.34619 0.34661 0.35003 0.35029 Eigenvalues --- 0.35440 0.44069 0.52954 0.53809 Angle between quadratic step and forces= 79.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027531 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05754 0.00000 0.00000 0.00001 0.00001 2.05755 R2 2.06131 0.00000 0.00000 0.00001 0.00001 2.06132 R3 2.05622 0.00000 0.00000 0.00001 0.00001 2.05623 R4 2.86568 0.00000 0.00000 0.00002 0.00002 2.86570 R5 2.06380 0.00001 0.00000 0.00001 0.00001 2.06382 R6 2.88491 0.00001 0.00000 0.00005 0.00005 2.88497 R7 2.69372 -0.00002 0.00000 -0.00008 -0.00008 2.69364 R8 2.06235 0.00001 0.00000 0.00002 0.00002 2.06237 R9 2.06510 0.00001 0.00000 0.00001 0.00001 2.06511 R10 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R11 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R12 2.86033 0.00001 0.00000 0.00003 0.00003 2.86036 R13 2.76058 0.00001 0.00000 0.00003 0.00003 2.76061 R14 2.05999 0.00000 0.00000 0.00001 0.00001 2.06000 R15 2.05919 0.00000 0.00000 0.00001 0.00001 2.05920 R16 2.05644 0.00000 0.00000 0.00001 0.00001 2.05645 R17 2.69542 0.00000 0.00000 -0.00001 -0.00001 2.69541 R18 1.81742 0.00001 0.00000 0.00003 0.00003 1.81744 R19 2.45623 0.00003 0.00000 0.00005 0.00005 2.45628 A1 1.89653 0.00000 0.00000 0.00000 0.00000 1.89654 A2 1.88619 0.00000 0.00000 0.00001 0.00001 1.88620 A3 1.92585 0.00000 0.00000 -0.00002 -0.00002 1.92584 A4 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A5 1.93700 0.00000 0.00000 -0.00002 -0.00002 1.93698 A6 1.92065 0.00000 0.00000 0.00003 0.00003 1.92068 A7 1.91772 0.00000 0.00000 0.00001 0.00001 1.91773 A8 1.98717 0.00000 0.00000 -0.00003 -0.00003 1.98715 A9 1.82428 0.00000 0.00000 -0.00002 -0.00002 1.82426 A10 1.91871 0.00000 0.00000 -0.00003 -0.00003 1.91868 A11 1.88473 0.00000 0.00000 0.00006 0.00006 1.88480 A12 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A13 1.90074 0.00000 0.00000 -0.00004 -0.00004 1.90071 A14 1.89553 0.00000 0.00000 0.00002 0.00002 1.89555 A15 2.01133 0.00000 0.00000 0.00001 0.00001 2.01134 A16 1.87665 0.00000 0.00000 0.00000 0.00000 1.87665 A17 1.89512 0.00000 0.00000 0.00002 0.00002 1.89515 A18 1.88013 0.00000 0.00000 -0.00002 -0.00002 1.88012 A19 1.94967 0.00000 0.00000 0.00002 0.00002 1.94969 A20 1.97939 0.00000 0.00000 -0.00001 -0.00001 1.97939 A21 1.85362 0.00001 0.00000 0.00008 0.00008 1.85369 A22 1.92514 0.00000 0.00000 0.00001 0.00001 1.92515 A23 1.84359 0.00000 0.00000 0.00000 0.00000 1.84358 A24 1.90553 -0.00001 0.00000 -0.00009 -0.00009 1.90544 A25 1.93112 0.00000 0.00000 -0.00005 -0.00005 1.93107 A26 1.91468 0.00000 0.00000 0.00004 0.00004 1.91472 A27 1.92420 0.00000 0.00000 0.00000 0.00000 1.92419 A28 1.89521 0.00000 0.00000 0.00000 0.00000 1.89521 A29 1.90347 0.00000 0.00000 -0.00002 -0.00002 1.90345 A30 1.89453 0.00000 0.00000 0.00003 0.00003 1.89456 A31 1.88743 0.00001 0.00000 0.00002 0.00002 1.88745 A32 1.76920 0.00000 0.00000 -0.00001 -0.00001 1.76919 A33 1.95481 0.00001 0.00000 0.00000 0.00000 1.95481 D1 -1.00095 0.00000 0.00000 -0.00037 -0.00037 -1.00132 D2 1.15976 0.00000 0.00000 -0.00041 -0.00041 1.15935 D3 -3.01942 0.00000 0.00000 -0.00044 -0.00044 -3.01986 D4 -3.10429 0.00000 0.00000 -0.00035 -0.00035 -3.10464 D5 -0.94357 0.00000 0.00000 -0.00039 -0.00039 -0.94397 D6 1.16044 0.00000 0.00000 -0.00042 -0.00042 1.16002 D7 1.07900 0.00000 0.00000 -0.00035 -0.00035 1.07865 D8 -3.04347 0.00000 0.00000 -0.00039 -0.00039 -3.04387 D9 -0.93946 0.00000 0.00000 -0.00042 -0.00042 -0.93988 D10 3.06646 0.00000 0.00000 -0.00012 -0.00012 3.06633 D11 1.02764 0.00000 0.00000 -0.00011 -0.00011 1.02753 D12 -1.08279 0.00000 0.00000 -0.00011 -0.00011 -1.08291 D13 -1.05656 0.00000 0.00000 -0.00015 -0.00015 -1.05670 D14 -3.09537 0.00000 0.00000 -0.00013 -0.00013 -3.09551 D15 1.07738 0.00000 0.00000 -0.00014 -0.00014 1.07724 D16 1.02101 0.00000 0.00000 -0.00008 -0.00008 1.02092 D17 -1.01781 0.00000 0.00000 -0.00007 -0.00007 -1.01788 D18 -3.12824 0.00000 0.00000 -0.00007 -0.00007 -3.12832 D19 2.91037 0.00000 0.00000 -0.00005 -0.00005 2.91032 D20 0.86902 0.00000 0.00000 -0.00009 -0.00009 0.86893 D21 -1.22907 0.00000 0.00000 -0.00009 -0.00009 -1.22917 D22 0.95397 0.00000 0.00000 0.00025 0.00025 0.95421 D23 -3.14053 0.00000 0.00000 0.00027 0.00027 -3.14025 D24 -1.04771 0.00000 0.00000 0.00020 0.00020 -1.04751 D25 3.09091 0.00000 0.00000 0.00023 0.00023 3.09114 D26 -1.00358 0.00000 0.00000 0.00025 0.00025 -1.00333 D27 1.08923 0.00000 0.00000 0.00018 0.00018 1.08941 D28 -1.16482 0.00000 0.00000 0.00023 0.00023 -1.16460 D29 1.02387 0.00000 0.00000 0.00025 0.00025 1.02412 D30 3.11668 0.00000 0.00000 0.00018 0.00018 3.11686 D31 0.96963 0.00000 0.00000 0.00047 0.00047 0.97010 D32 -1.12100 0.00000 0.00000 0.00048 0.00048 -1.12052 D33 3.07672 0.00000 0.00000 0.00042 0.00042 3.07714 D34 -3.11179 0.00000 0.00000 0.00050 0.00050 -3.11129 D35 1.08077 0.00000 0.00000 0.00051 0.00051 1.08127 D36 -1.00470 0.00000 0.00000 0.00045 0.00045 -1.00426 D37 -1.09337 0.00000 0.00000 0.00045 0.00045 -1.09292 D38 3.09919 0.00000 0.00000 0.00045 0.00045 3.09964 D39 1.01372 0.00000 0.00000 0.00039 0.00039 1.01411 D40 2.83970 0.00000 0.00000 -0.00040 -0.00040 2.83930 D41 0.76680 0.00000 0.00000 -0.00046 -0.00046 0.76635 D42 -1.30325 0.00000 0.00000 -0.00042 -0.00042 -1.30367 D43 2.05951 0.00000 0.00000 0.00014 0.00014 2.05966 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001057 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-8.491338D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5165 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0921 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5266 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4255 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0913 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0928 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5164 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0899 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5136 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4608 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0901 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0897 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0882 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4264 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9617 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2998 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6633 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.0709 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3432 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6633 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9819 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0452 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.877 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.8566 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.5234 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.934 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.9872 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.4012 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.9045 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.6058 -DE/DX = 0.0 ! ! A15 A(5,7,10) 115.2405 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.5244 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.5826 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.7236 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.7077 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.4109 -DE/DX = 0.0 ! ! A21 A(7,10,19) 106.2044 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.3023 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.6297 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.1791 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.6449 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.703 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2484 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.5874 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.0607 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.5486 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.1416 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.3675 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.0022 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -57.3504 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 66.4493 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -172.9999 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -177.8625 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -54.0628 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 66.488 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 61.8222 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -174.3781 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -53.8273 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 175.695 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 58.8794 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -62.0395 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -60.5362 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -177.3518 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 61.7293 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 58.4994 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -58.3162 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -179.2351 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 166.752 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 49.7912 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -70.4207 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 54.6582 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -179.9389 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -60.0296 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 177.0961 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -57.501 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 62.4083 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -66.7394 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 58.6636 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 178.5728 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 55.5556 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -64.2285 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 176.2829 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -178.2926 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 61.9233 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -57.5653 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -62.6455 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 177.5705 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 58.0818 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 162.7026 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 43.9346 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -74.671 -DE/DX = 0.0 ! ! 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FRENCH PROVERB. Job cpu time: 2 days 22 hours 26 minutes 21.9 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 12 01:33:31 2017.