Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8105298/Gau-41440.inp" -scrdir="/scratch/8105298/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 41449. 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 14-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-p15.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 0.54426 -2.76473 0.09839 6 1.16266 -1.94368 0.47405 1 1.02241 -1.86621 1.55833 1 2.20904 -2.18969 0.27061 6 0.80101 -0.63813 -0.22113 1 0.89927 -0.71821 -1.30826 6 -0.57534 -0.05619 0.14224 1 -0.65685 0.06807 1.22904 6 -1.73011 -0.92039 -0.38476 1 -1.57405 -1.95462 -0.05557 1 -1.68673 -0.92817 -1.48251 6 -3.10452 -0.42986 0.0842 1 -3.28374 0.60058 -0.23574 1 -3.18468 -0.46457 1.17776 1 -3.89833 -1.06161 -0.33016 8 1.78557 0.39534 0.17778 8 2.9586 0.21706 -0.40755 8 -0.73881 1.23815 -0.46012 8 -0.3014 2.26235 0.46928 1 0.65556 2.30541 0.27538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0944 estimate D2E/DX2 ! ! R2 R(2,3) 1.096 estimate D2E/DX2 ! ! R3 R(2,4) 1.094 estimate D2E/DX2 ! ! R4 R(2,5) 1.5227 estimate D2E/DX2 ! ! R5 R(5,6) 1.0945 estimate D2E/DX2 ! ! R6 R(5,7) 1.5379 estimate D2E/DX2 ! ! R7 R(5,16) 1.4821 estimate D2E/DX2 ! ! R8 R(7,8) 1.0969 estimate D2E/DX2 ! ! R9 R(7,9) 1.5356 estimate D2E/DX2 ! ! R10 R(7,18) 1.437 estimate D2E/DX2 ! ! R11 R(9,10) 1.0965 estimate D2E/DX2 ! ! R12 R(9,11) 1.0986 estimate D2E/DX2 ! ! R13 R(9,12) 1.5328 estimate D2E/DX2 ! ! R14 R(12,13) 1.0937 estimate D2E/DX2 ! ! R15 R(12,14) 1.097 estimate D2E/DX2 ! ! R16 R(12,15) 1.0959 estimate D2E/DX2 ! ! R17 R(16,17) 1.323 estimate D2E/DX2 ! ! R18 R(18,19) 1.4506 estimate D2E/DX2 ! ! R19 R(19,20) 0.9774 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6811 estimate D2E/DX2 ! ! A2 A(1,2,4) 107.9348 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.6301 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.7993 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.1403 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.5772 estimate D2E/DX2 ! ! A7 A(2,5,6) 111.6799 estimate D2E/DX2 ! ! A8 A(2,5,7) 115.4132 estimate D2E/DX2 ! ! A9 A(2,5,16) 108.4949 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.0429 estimate D2E/DX2 ! ! A11 A(6,5,16) 104.9941 estimate D2E/DX2 ! ! A12 A(7,5,16) 105.4906 estimate D2E/DX2 ! ! A13 A(5,7,8) 110.0886 estimate D2E/DX2 ! ! A14 A(5,7,9) 112.2704 estimate D2E/DX2 ! ! A15 A(5,7,18) 110.0975 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.3582 estimate D2E/DX2 ! ! A17 A(8,7,18) 107.7482 estimate D2E/DX2 ! ! A18 A(9,7,18) 106.1115 estimate D2E/DX2 ! ! A19 A(7,9,10) 108.7087 estimate D2E/DX2 ! ! A20 A(7,9,11) 108.494 estimate D2E/DX2 ! ! A21 A(7,9,12) 112.9044 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.7184 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.7306 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.0821 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.0338 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.1222 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.4469 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.0249 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.2892 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.8031 estimate D2E/DX2 ! ! A31 A(5,16,17) 112.0833 estimate D2E/DX2 ! ! A32 A(7,18,19) 109.4572 estimate D2E/DX2 ! ! A33 A(18,19,20) 101.4932 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -56.8723 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 69.7975 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -172.1214 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -177.7039 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -51.0341 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 67.047 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 62.0164 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -171.3138 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -53.2327 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 55.1312 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -68.2396 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 173.7803 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -177.3735 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 59.2557 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -58.7244 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -64.6125 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 172.0168 estimate D2E/DX2 ! ! D18 D(16,5,7,18) 54.0367 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 73.9202 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -45.6087 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -161.8664 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 52.3907 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -63.3009 estimate D2E/DX2 ! ! D24 D(5,7,9,12) 174.3976 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -70.8289 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 173.4795 estimate D2E/DX2 ! ! D27 D(8,7,9,12) 51.178 estimate D2E/DX2 ! ! D28 D(18,7,9,10) 172.7081 estimate D2E/DX2 ! ! D29 D(18,7,9,11) 57.0165 estimate D2E/DX2 ! ! D30 D(18,7,9,12) -65.285 estimate D2E/DX2 ! ! D31 D(5,7,18,19) -92.2159 estimate D2E/DX2 ! ! D32 D(8,7,18,19) 27.8592 estimate D2E/DX2 ! ! D33 D(9,7,18,19) 146.0661 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 58.7304 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -61.5313 estimate D2E/DX2 ! ! D36 D(7,9,12,15) 178.8756 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -179.839 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 59.8992 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -59.6939 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -62.6765 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 177.0618 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 57.4687 estimate D2E/DX2 ! ! D43 D(7,18,19,20) 86.5932 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 0.544256 -2.764731 0.098385 2 6 0 1.162660 -1.943680 0.474054 3 1 0 1.022406 -1.866213 1.558326 4 1 0 2.209035 -2.189686 0.270611 5 6 0 0.801010 -0.638125 -0.221125 6 1 0 0.899272 -0.718207 -1.308264 7 6 0 -0.575335 -0.056187 0.142236 8 1 0 -0.656851 0.068071 1.229041 9 6 0 -1.730108 -0.920385 -0.384758 10 1 0 -1.574053 -1.954624 -0.055569 11 1 0 -1.686731 -0.928168 -1.482512 12 6 0 -3.104523 -0.429859 0.084201 13 1 0 -3.283741 0.600579 -0.235742 14 1 0 -3.184676 -0.464572 1.177765 15 1 0 -3.898330 -1.061606 -0.330161 16 8 0 1.785568 0.395342 0.177776 17 8 0 2.958596 0.217056 -0.407547 18 8 0 -0.738809 1.238149 -0.460124 19 8 0 -0.301401 2.262347 0.469281 20 1 0 0.655556 2.305413 0.275384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094384 0.000000 3 H 1.779716 1.096047 0.000000 4 H 1.769697 1.093987 1.780711 0.000000 5 C 2.165748 1.522675 2.173399 2.152134 0.000000 6 H 2.508577 2.178948 3.090375 2.524594 1.094504 7 C 2.931146 2.587153 2.798979 3.510130 1.537858 8 H 3.278080 2.815629 2.582593 3.772182 2.174179 9 C 2.967789 3.186345 3.499500 4.190165 2.552059 10 H 2.273149 2.787511 3.058443 3.804393 2.720570 11 H 3.293858 3.602561 4.179240 4.454420 2.804296 12 C 4.331907 4.544501 4.611692 5.600503 3.922982 13 H 5.107887 5.171803 5.276992 6.181631 4.268465 14 H 4.512286 4.645675 4.450726 5.735073 4.227612 15 H 4.777118 5.199850 5.331737 6.239663 4.719642 16 O 3.396059 2.438610 2.757348 2.621128 1.482070 17 O 3.869891 2.944722 3.457383 2.610392 2.328361 18 O 4.240429 3.822605 4.100376 4.579717 2.438968 19 O 5.111185 4.453556 4.470290 5.114915 3.178790 20 H 5.074453 4.283855 4.379838 4.755968 2.988661 6 7 8 9 10 6 H 0.000000 7 C 2.171793 0.000000 8 H 3.078582 1.096918 0.000000 9 C 2.794169 1.535598 2.175609 0.000000 10 H 3.035673 2.154212 2.565692 1.096526 0.000000 11 H 2.600357 2.152988 3.066866 1.098638 1.761384 12 C 4.248821 2.557301 2.747670 1.532826 2.164898 13 H 4.515207 2.812414 3.054457 2.179292 3.079701 14 H 4.787829 2.836857 2.583842 2.182891 2.517037 15 H 4.908319 3.503758 3.770208 2.173502 2.505024 16 O 2.057627 2.403956 2.679118 3.795729 4.106561 17 O 2.434507 3.586864 3.971407 4.824752 5.038352 18 O 2.688862 1.436965 2.056472 2.376473 3.324921 19 O 3.672191 2.357456 2.349133 3.591708 4.435984 20 H 3.421932 2.666454 2.763616 4.066073 4.819606 11 12 13 14 15 11 H 0.000000 12 C 2.170953 0.000000 13 H 2.538098 1.093748 0.000000 14 H 3.088015 1.097047 1.772671 0.000000 15 H 2.497376 1.095869 1.774681 1.771890 0.000000 16 O 4.070024 4.960111 5.090286 5.142252 5.889600 17 O 4.903687 6.117330 6.256467 6.381036 6.975557 18 O 2.576192 2.945360 2.633158 3.400618 3.910030 19 O 3.988486 3.905605 3.486098 4.031292 4.962426 20 H 4.362631 4.653650 4.322704 4.820217 5.695733 16 17 18 19 20 16 O 0.000000 17 O 1.323021 0.000000 18 O 2.736735 3.836170 0.000000 19 O 2.815337 3.947103 1.450552 0.000000 20 H 2.221447 3.183021 1.903754 0.977352 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 0.544256 -2.764731 0.098385 2 6 0 1.162660 -1.943680 0.474054 3 1 0 1.022406 -1.866213 1.558326 4 1 0 2.209035 -2.189686 0.270611 5 6 0 0.801010 -0.638125 -0.221125 6 1 0 0.899272 -0.718207 -1.308264 7 6 0 -0.575335 -0.056187 0.142236 8 1 0 -0.656851 0.068071 1.229041 9 6 0 -1.730108 -0.920385 -0.384758 10 1 0 -1.574053 -1.954624 -0.055569 11 1 0 -1.686731 -0.928168 -1.482512 12 6 0 -3.104523 -0.429859 0.084201 13 1 0 -3.283741 0.600579 -0.235742 14 1 0 -3.184676 -0.464572 1.177765 15 1 0 -3.898330 -1.061606 -0.330161 16 8 0 1.785568 0.395342 0.177776 17 8 0 2.958596 0.217056 -0.407547 18 8 0 -0.738809 1.238149 -0.460124 19 8 0 -0.301401 2.262347 0.469281 20 1 0 0.655556 2.305413 0.275384 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2448176 1.1110045 0.8023596 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 499.3967978098 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 = 499.3849375619 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 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) = -497.860567744 A.U. after 19 cycles NFock= 19 Conv=0.57D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 -- -19.38293 -19.33711 -19.31937 -19.31073 -10.37073 Alpha occ. eigenvalues -- -10.36216 -10.30714 -10.30409 -10.28421 -1.30336 Alpha occ. eigenvalues -- -1.22544 -1.02956 -0.99223 -0.89563 -0.86234 Alpha occ. eigenvalues -- -0.79076 -0.72755 -0.69524 -0.64389 -0.62009 Alpha occ. eigenvalues -- -0.61064 -0.59464 -0.55601 -0.54604 -0.53712 Alpha occ. eigenvalues -- -0.51737 -0.50659 -0.49749 -0.48474 -0.46739 Alpha occ. eigenvalues -- -0.45058 -0.44103 -0.43429 -0.39031 -0.38353 Alpha occ. eigenvalues -- -0.37686 -0.36880 Alpha virt. eigenvalues -- 0.02690 0.03559 0.03623 0.04397 0.05315 Alpha virt. eigenvalues -- 0.05544 0.05700 0.06108 0.06884 0.07793 Alpha virt. eigenvalues -- 0.07941 0.09170 0.10168 0.10850 0.11330 Alpha virt. eigenvalues -- 0.11413 0.11595 0.11892 0.12274 0.12928 Alpha virt. eigenvalues -- 0.13198 0.13692 0.14345 0.14648 0.15109 Alpha virt. eigenvalues -- 0.15518 0.15916 0.16486 0.16506 0.17284 Alpha virt. eigenvalues -- 0.18260 0.18616 0.19634 0.19687 0.20505 Alpha virt. eigenvalues -- 0.20927 0.21392 0.21646 0.21932 0.22517 Alpha virt. eigenvalues -- 0.23091 0.23489 0.24014 0.24356 0.24894 Alpha virt. eigenvalues -- 0.25560 0.26332 0.26504 0.26817 0.27476 Alpha virt. eigenvalues -- 0.27737 0.28951 0.29348 0.30213 0.30625 Alpha virt. eigenvalues -- 0.31142 0.31435 0.31892 0.32562 0.33350 Alpha virt. eigenvalues -- 0.33528 0.34004 0.34739 0.34948 0.35651 Alpha virt. eigenvalues -- 0.36013 0.36211 0.36739 0.37150 0.37665 Alpha virt. eigenvalues -- 0.37942 0.38329 0.38547 0.39275 0.39479 Alpha virt. eigenvalues -- 0.39526 0.40823 0.41191 0.41966 0.42357 Alpha virt. eigenvalues -- 0.42986 0.43369 0.43810 0.43992 0.44387 Alpha virt. eigenvalues -- 0.44498 0.45073 0.46158 0.46438 0.46709 Alpha virt. eigenvalues -- 0.47333 0.47924 0.48492 0.49278 0.49491 Alpha virt. eigenvalues -- 0.50249 0.50753 0.51886 0.52315 0.52535 Alpha virt. eigenvalues -- 0.52780 0.53684 0.54051 0.54542 0.55277 Alpha virt. eigenvalues -- 0.55720 0.56946 0.57639 0.57975 0.58994 Alpha virt. eigenvalues -- 0.59388 0.59846 0.60139 0.60709 0.61213 Alpha virt. eigenvalues -- 0.61775 0.62498 0.63044 0.64002 0.64930 Alpha virt. eigenvalues -- 0.65720 0.66221 0.66984 0.68054 0.68515 Alpha virt. eigenvalues -- 0.69885 0.70559 0.70921 0.71847 0.73067 Alpha virt. eigenvalues -- 0.73949 0.74330 0.74824 0.75562 0.76132 Alpha virt. eigenvalues -- 0.76616 0.77507 0.78057 0.78517 0.79628 Alpha virt. eigenvalues -- 0.80385 0.80679 0.81539 0.81867 0.82291 Alpha virt. eigenvalues -- 0.82849 0.83525 0.83989 0.84770 0.85214 Alpha virt. eigenvalues -- 0.85824 0.86172 0.86908 0.87591 0.87838 Alpha virt. eigenvalues -- 0.88787 0.89991 0.90389 0.90712 0.91346 Alpha virt. eigenvalues -- 0.92188 0.92761 0.93074 0.93556 0.93799 Alpha virt. eigenvalues -- 0.95048 0.95527 0.96682 0.97347 0.97788 Alpha virt. eigenvalues -- 0.98111 0.98767 0.99338 1.00051 1.00727 Alpha virt. eigenvalues -- 1.01445 1.02082 1.02283 1.04153 1.04344 Alpha virt. eigenvalues -- 1.04852 1.05436 1.06594 1.07199 1.07716 Alpha virt. eigenvalues -- 1.08650 1.08782 1.09465 1.09862 1.10613 Alpha virt. eigenvalues -- 1.11018 1.11759 1.12644 1.12736 1.13555 Alpha virt. eigenvalues -- 1.14267 1.14713 1.15474 1.16110 1.17959 Alpha virt. eigenvalues -- 1.18721 1.19523 1.20301 1.21270 1.21720 Alpha virt. eigenvalues -- 1.22424 1.22856 1.23888 1.24676 1.25029 Alpha virt. eigenvalues -- 1.25477 1.26539 1.27868 1.29432 1.29584 Alpha virt. eigenvalues -- 1.30491 1.31286 1.31534 1.33334 1.33834 Alpha virt. eigenvalues -- 1.35295 1.35539 1.36294 1.36755 1.37563 Alpha virt. eigenvalues -- 1.38082 1.38794 1.39587 1.41307 1.41602 Alpha virt. eigenvalues -- 1.42689 1.44073 1.44404 1.45046 1.45471 Alpha virt. eigenvalues -- 1.47859 1.48507 1.48951 1.49492 1.50313 Alpha virt. eigenvalues -- 1.50657 1.51491 1.52306 1.53007 1.53681 Alpha virt. eigenvalues -- 1.53918 1.55317 1.55901 1.56207 1.56944 Alpha virt. eigenvalues -- 1.56992 1.57569 1.58428 1.59042 1.59717 Alpha virt. eigenvalues -- 1.60434 1.61077 1.61708 1.62836 1.63292 Alpha virt. eigenvalues -- 1.64211 1.65233 1.66142 1.67457 1.68032 Alpha virt. eigenvalues -- 1.68280 1.69045 1.69396 1.71317 1.71803 Alpha virt. eigenvalues -- 1.72476 1.72891 1.73949 1.74950 1.75670 Alpha virt. eigenvalues -- 1.76730 1.77328 1.78436 1.79264 1.80008 Alpha virt. eigenvalues -- 1.80080 1.81165 1.81748 1.82664 1.83663 Alpha virt. eigenvalues -- 1.85148 1.86772 1.87328 1.87782 1.88988 Alpha virt. eigenvalues -- 1.89515 1.91115 1.91838 1.93054 1.93842 Alpha virt. eigenvalues -- 1.95485 1.96430 1.96762 1.97803 1.99755 Alpha virt. eigenvalues -- 2.00537 2.01344 2.02650 2.03563 2.04919 Alpha virt. eigenvalues -- 2.06187 2.07214 2.07733 2.09031 2.09498 Alpha virt. eigenvalues -- 2.09926 2.11512 2.11934 2.12820 2.13873 Alpha virt. eigenvalues -- 2.14679 2.15807 2.16542 2.17749 2.18740 Alpha virt. eigenvalues -- 2.19643 2.21120 2.21829 2.22172 2.22638 Alpha virt. eigenvalues -- 2.23110 2.26341 2.26429 2.27657 2.28152 Alpha virt. eigenvalues -- 2.29137 2.30846 2.31692 2.32896 2.34261 Alpha virt. eigenvalues -- 2.36479 2.37124 2.39218 2.39520 2.40536 Alpha virt. eigenvalues -- 2.41089 2.42700 2.43976 2.47113 2.47745 Alpha virt. eigenvalues -- 2.48348 2.50033 2.50940 2.53315 2.54623 Alpha virt. eigenvalues -- 2.55363 2.58066 2.59315 2.61036 2.61752 Alpha virt. eigenvalues -- 2.64763 2.65613 2.68957 2.69788 2.71148 Alpha virt. eigenvalues -- 2.72855 2.73008 2.76715 2.78261 2.80256 Alpha virt. eigenvalues -- 2.83290 2.85245 2.86428 2.86747 2.89068 Alpha virt. eigenvalues -- 2.89874 2.91413 2.95081 2.97138 2.99457 Alpha virt. eigenvalues -- 3.00546 3.01890 3.05052 3.07336 3.08077 Alpha virt. eigenvalues -- 3.10769 3.13570 3.14322 3.17012 3.18682 Alpha virt. eigenvalues -- 3.21904 3.23424 3.23776 3.25254 3.26795 Alpha virt. eigenvalues -- 3.27817 3.29691 3.30829 3.31424 3.33390 Alpha virt. eigenvalues -- 3.33992 3.34912 3.37732 3.39534 3.40817 Alpha virt. eigenvalues -- 3.42017 3.43054 3.44824 3.46157 3.47814 Alpha virt. eigenvalues -- 3.48333 3.49346 3.51047 3.51463 3.52047 Alpha virt. eigenvalues -- 3.54862 3.55197 3.56388 3.57740 3.59467 Alpha virt. eigenvalues -- 3.59831 3.62305 3.64055 3.65250 3.65286 Alpha virt. eigenvalues -- 3.66450 3.68105 3.69904 3.71647 3.72434 Alpha virt. eigenvalues -- 3.73256 3.73644 3.75137 3.75570 3.76557 Alpha virt. eigenvalues -- 3.79254 3.80237 3.81190 3.83368 3.83734 Alpha virt. eigenvalues -- 3.85470 3.87552 3.88322 3.89867 3.90770 Alpha virt. eigenvalues -- 3.93879 3.94468 3.95696 3.98043 3.99486 Alpha virt. eigenvalues -- 3.99657 4.01747 4.02761 4.03596 4.04570 Alpha virt. eigenvalues -- 4.05188 4.06382 4.07624 4.08797 4.09309 Alpha virt. eigenvalues -- 4.11127 4.11849 4.13901 4.15230 4.16485 Alpha virt. eigenvalues -- 4.18811 4.19563 4.20664 4.24150 4.24833 Alpha virt. eigenvalues -- 4.26409 4.27048 4.29439 4.30372 4.32026 Alpha virt. eigenvalues -- 4.33896 4.35303 4.35571 4.37167 4.38953 Alpha virt. eigenvalues -- 4.41875 4.42302 4.44723 4.45664 4.48593 Alpha virt. eigenvalues -- 4.49620 4.50401 4.52644 4.54845 4.55847 Alpha virt. eigenvalues -- 4.56248 4.58187 4.59247 4.60082 4.61631 Alpha virt. eigenvalues -- 4.61877 4.63635 4.65419 4.66019 4.69544 Alpha virt. eigenvalues -- 4.70976 4.71290 4.72506 4.74817 4.76582 Alpha virt. eigenvalues -- 4.81751 4.82484 4.84062 4.85173 4.86221 Alpha virt. eigenvalues -- 4.89630 4.89878 4.91364 4.92601 4.93723 Alpha virt. eigenvalues -- 4.95207 4.96551 4.98310 5.00009 5.01227 Alpha virt. eigenvalues -- 5.03002 5.05768 5.08118 5.08766 5.09284 Alpha virt. eigenvalues -- 5.10857 5.11170 5.13373 5.16592 5.16975 Alpha virt. eigenvalues -- 5.17730 5.19286 5.20430 5.21987 5.23474 Alpha virt. eigenvalues -- 5.23981 5.26252 5.28490 5.28887 5.33434 Alpha virt. eigenvalues -- 5.35543 5.37421 5.39971 5.42064 5.43788 Alpha virt. eigenvalues -- 5.46842 5.48510 5.49753 5.52191 5.54814 Alpha virt. eigenvalues -- 5.58128 5.59974 5.63228 5.66214 5.69195 Alpha virt. eigenvalues -- 5.72406 5.74518 5.77369 5.83179 5.85360 Alpha virt. eigenvalues -- 5.88730 5.89931 5.91556 5.93308 5.95436 Alpha virt. eigenvalues -- 5.96710 5.98111 6.01920 6.03491 6.08162 Alpha virt. eigenvalues -- 6.16007 6.20010 6.23288 6.23722 6.25242 Alpha virt. eigenvalues -- 6.29093 6.30510 6.36454 6.39081 6.41583 Alpha virt. eigenvalues -- 6.46595 6.49484 6.50229 6.51734 6.53330 Alpha virt. eigenvalues -- 6.54165 6.57326 6.57636 6.60830 6.62589 Alpha virt. eigenvalues -- 6.65038 6.67015 6.68624 6.72698 6.74823 Alpha virt. eigenvalues -- 6.75807 6.79359 6.81995 6.87975 6.89390 Alpha virt. eigenvalues -- 6.90646 6.94746 6.96945 6.97590 7.02341 Alpha virt. eigenvalues -- 7.04516 7.06871 7.10086 7.13716 7.15329 Alpha virt. eigenvalues -- 7.19031 7.20596 7.26391 7.28218 7.34062 Alpha virt. eigenvalues -- 7.39248 7.42512 7.46119 7.62625 7.70594 Alpha virt. eigenvalues -- 7.79155 7.83226 7.90844 8.14564 8.28733 Alpha virt. eigenvalues -- 8.31789 13.25771 14.87975 15.02204 15.50306 Alpha virt. eigenvalues -- 17.10232 17.18167 17.40565 17.85421 18.76100 Beta occ. eigenvalues -- -19.37441 -19.31990 -19.31937 -19.31070 -10.37105 Beta occ. eigenvalues -- -10.36215 -10.30716 -10.30387 -10.28421 -1.27499 Beta occ. eigenvalues -- -1.22508 -1.02731 -0.96468 -0.89034 -0.85417 Beta occ. eigenvalues -- -0.78929 -0.72189 -0.69433 -0.64036 -0.60713 Beta occ. eigenvalues -- -0.60268 -0.56102 -0.55259 -0.53871 -0.52709 Beta occ. eigenvalues -- -0.51591 -0.49781 -0.48862 -0.47994 -0.45422 Beta occ. eigenvalues -- -0.44568 -0.44007 -0.43344 -0.38691 -0.37099 Beta occ. eigenvalues -- -0.36048 Beta virt. eigenvalues -- -0.04652 0.02708 0.03590 0.03641 0.04423 Beta virt. eigenvalues -- 0.05388 0.05550 0.05714 0.06147 0.06924 Beta virt. eigenvalues -- 0.07817 0.08026 0.09200 0.10183 0.10939 Beta virt. eigenvalues -- 0.11413 0.11519 0.11713 0.11998 0.12359 Beta virt. eigenvalues -- 0.12979 0.13247 0.13809 0.14384 0.14771 Beta virt. eigenvalues -- 0.15166 0.15569 0.15919 0.16497 0.16581 Beta virt. eigenvalues -- 0.17526 0.18349 0.18775 0.19648 0.19872 Beta virt. eigenvalues -- 0.20623 0.21143 0.21509 0.21796 0.22327 Beta virt. eigenvalues -- 0.22652 0.23206 0.23498 0.24083 0.24495 Beta virt. eigenvalues -- 0.24952 0.25746 0.26367 0.26592 0.26989 Beta virt. eigenvalues -- 0.27587 0.27775 0.29031 0.29411 0.30284 Beta virt. eigenvalues -- 0.30698 0.31319 0.31465 0.31934 0.32587 Beta virt. eigenvalues -- 0.33394 0.33540 0.34045 0.34783 0.34999 Beta virt. eigenvalues -- 0.35688 0.36076 0.36268 0.36806 0.37157 Beta virt. eigenvalues -- 0.37707 0.37992 0.38347 0.38558 0.39293 Beta virt. eigenvalues -- 0.39508 0.39544 0.40852 0.41216 0.41999 Beta virt. eigenvalues -- 0.42405 0.42996 0.43387 0.43841 0.44035 Beta virt. eigenvalues -- 0.44429 0.44519 0.45109 0.46206 0.46495 Beta virt. eigenvalues -- 0.46762 0.47354 0.47969 0.48510 0.49285 Beta virt. eigenvalues -- 0.49515 0.50274 0.50759 0.51906 0.52333 Beta virt. eigenvalues -- 0.52563 0.52808 0.53733 0.54080 0.54594 Beta virt. eigenvalues -- 0.55323 0.55766 0.56984 0.57689 0.57992 Beta virt. eigenvalues -- 0.59106 0.59401 0.59869 0.60222 0.60749 Beta virt. eigenvalues -- 0.61278 0.61863 0.62552 0.63093 0.64078 Beta virt. eigenvalues -- 0.64976 0.65729 0.66284 0.67052 0.68113 Beta virt. eigenvalues -- 0.68580 0.69969 0.70715 0.71042 0.71872 Beta virt. eigenvalues -- 0.73131 0.74152 0.74402 0.74896 0.75682 Beta virt. eigenvalues -- 0.76273 0.76806 0.77557 0.78098 0.78639 Beta virt. eigenvalues -- 0.79778 0.80439 0.80716 0.81651 0.82273 Beta virt. eigenvalues -- 0.82415 0.82977 0.83593 0.84046 0.84804 Beta virt. eigenvalues -- 0.85260 0.85855 0.86248 0.86972 0.87680 Beta virt. eigenvalues -- 0.87869 0.88866 0.90082 0.90474 0.90760 Beta virt. eigenvalues -- 0.91413 0.92260 0.92794 0.93249 0.93601 Beta virt. eigenvalues -- 0.93918 0.95122 0.95620 0.96704 0.97534 Beta virt. eigenvalues -- 0.97899 0.98176 0.98800 0.99375 1.00076 Beta virt. eigenvalues -- 1.00766 1.01456 1.02172 1.02357 1.04216 Beta virt. eigenvalues -- 1.04392 1.04898 1.05585 1.06659 1.07299 Beta virt. eigenvalues -- 1.07829 1.08757 1.08865 1.09567 1.09953 Beta virt. eigenvalues -- 1.10636 1.11039 1.11841 1.12689 1.12750 Beta virt. eigenvalues -- 1.13580 1.14293 1.14826 1.15518 1.16177 Beta virt. eigenvalues -- 1.17996 1.18754 1.19566 1.20315 1.21290 Beta virt. eigenvalues -- 1.21763 1.22542 1.22886 1.23920 1.24707 Beta virt. eigenvalues -- 1.25106 1.25493 1.26586 1.27899 1.29462 Beta virt. eigenvalues -- 1.29866 1.30539 1.31317 1.31589 1.33373 Beta virt. eigenvalues -- 1.33959 1.35346 1.35635 1.36481 1.36774 Beta virt. eigenvalues -- 1.37585 1.38107 1.38857 1.39671 1.41572 Beta virt. eigenvalues -- 1.41675 1.42826 1.44104 1.44504 1.45109 Beta virt. eigenvalues -- 1.45506 1.48247 1.48561 1.49061 1.49602 Beta virt. eigenvalues -- 1.50472 1.50729 1.51622 1.52427 1.53068 Beta virt. eigenvalues -- 1.53707 1.53955 1.55431 1.55927 1.56241 Beta virt. eigenvalues -- 1.57041 1.57119 1.57619 1.58533 1.59077 Beta virt. eigenvalues -- 1.59756 1.60480 1.61136 1.61812 1.62921 Beta virt. eigenvalues -- 1.63358 1.64251 1.65258 1.66221 1.67482 Beta virt. eigenvalues -- 1.68108 1.68335 1.69090 1.69479 1.71453 Beta virt. eigenvalues -- 1.71881 1.72567 1.72935 1.74018 1.75036 Beta virt. eigenvalues -- 1.75715 1.76812 1.77381 1.78499 1.79405 Beta virt. eigenvalues -- 1.80057 1.80113 1.81238 1.81879 1.82706 Beta virt. eigenvalues -- 1.83709 1.85225 1.86842 1.87425 1.87870 Beta virt. eigenvalues -- 1.89063 1.89584 1.91182 1.91898 1.93176 Beta virt. eigenvalues -- 1.94032 1.95869 1.96699 1.96912 1.97977 Beta virt. eigenvalues -- 1.99828 2.00651 2.01459 2.02858 2.03681 Beta virt. eigenvalues -- 2.05056 2.06775 2.07560 2.07890 2.09227 Beta virt. eigenvalues -- 2.09937 2.10441 2.11822 2.12122 2.13049 Beta virt. eigenvalues -- 2.14222 2.14800 2.16182 2.16910 2.18028 Beta virt. eigenvalues -- 2.19275 2.20098 2.21381 2.22103 2.22422 Beta virt. eigenvalues -- 2.23127 2.23584 2.26640 2.26773 2.28041 Beta virt. eigenvalues -- 2.28546 2.29354 2.31122 2.31912 2.33001 Beta virt. eigenvalues -- 2.34488 2.36591 2.37278 2.39484 2.40074 Beta virt. eigenvalues -- 2.40759 2.41354 2.42913 2.44164 2.47389 Beta virt. eigenvalues -- 2.47976 2.48517 2.50210 2.51083 2.53515 Beta virt. eigenvalues -- 2.55024 2.55520 2.58358 2.59474 2.61167 Beta virt. eigenvalues -- 2.62089 2.65004 2.65786 2.69310 2.69974 Beta virt. eigenvalues -- 2.71243 2.73126 2.73326 2.76818 2.78538 Beta virt. eigenvalues -- 2.80361 2.83557 2.85476 2.86650 2.86894 Beta virt. eigenvalues -- 2.89208 2.90255 2.91804 2.95257 2.97307 Beta virt. eigenvalues -- 2.99729 3.00582 3.02069 3.05283 3.07437 Beta virt. eigenvalues -- 3.08760 3.10946 3.13726 3.14435 3.17079 Beta virt. eigenvalues -- 3.18756 3.22110 3.23469 3.23913 3.25323 Beta virt. eigenvalues -- 3.27023 3.29078 3.29918 3.30909 3.31649 Beta virt. eigenvalues -- 3.33617 3.34176 3.35013 3.37884 3.39619 Beta virt. eigenvalues -- 3.40942 3.42135 3.43169 3.44925 3.46213 Beta virt. eigenvalues -- 3.47874 3.48393 3.49368 3.51121 3.51532 Beta virt. eigenvalues -- 3.52273 3.54900 3.55228 3.56429 3.57832 Beta virt. eigenvalues -- 3.59550 3.59862 3.62356 3.64132 3.65284 Beta virt. eigenvalues -- 3.65300 3.66531 3.68159 3.69918 3.71728 Beta virt. eigenvalues -- 3.72484 3.73295 3.73663 3.75157 3.75633 Beta virt. eigenvalues -- 3.76597 3.79277 3.80253 3.81304 3.83416 Beta virt. eigenvalues -- 3.83786 3.85496 3.87720 3.88393 3.89889 Beta virt. eigenvalues -- 3.90852 3.93932 3.94572 3.95745 3.98108 Beta virt. eigenvalues -- 3.99555 3.99723 4.01905 4.02830 4.03616 Beta virt. eigenvalues -- 4.04610 4.05255 4.06447 4.07654 4.08832 Beta virt. eigenvalues -- 4.09465 4.11348 4.11893 4.14066 4.15279 Beta virt. eigenvalues -- 4.16518 4.19188 4.19627 4.20719 4.24322 Beta virt. eigenvalues -- 4.24962 4.26464 4.27219 4.29540 4.30654 Beta virt. eigenvalues -- 4.32227 4.33993 4.35525 4.36301 4.37581 Beta virt. eigenvalues -- 4.39229 4.41979 4.42886 4.44891 4.45870 Beta virt. eigenvalues -- 4.48661 4.49870 4.51893 4.52696 4.55154 Beta virt. eigenvalues -- 4.55994 4.57430 4.58468 4.59463 4.60104 Beta virt. eigenvalues -- 4.61840 4.62035 4.63751 4.65486 4.66094 Beta virt. eigenvalues -- 4.69712 4.71101 4.71390 4.72993 4.75026 Beta virt. eigenvalues -- 4.76667 4.81817 4.82686 4.84423 4.85245 Beta virt. eigenvalues -- 4.86281 4.89923 4.89986 4.91486 4.92701 Beta virt. eigenvalues -- 4.93824 4.95404 4.96606 4.98368 5.00091 Beta virt. eigenvalues -- 5.01471 5.03056 5.05861 5.08199 5.08811 Beta virt. eigenvalues -- 5.09327 5.10904 5.11294 5.13416 5.16679 Beta virt. eigenvalues -- 5.17039 5.17808 5.19346 5.20489 5.22022 Beta virt. eigenvalues -- 5.23514 5.24011 5.26289 5.28521 5.28916 Beta virt. eigenvalues -- 5.33469 5.35596 5.37465 5.39983 5.42078 Beta virt. eigenvalues -- 5.43806 5.46892 5.48543 5.49802 5.52238 Beta virt. eigenvalues -- 5.54860 5.58267 5.60037 5.63351 5.66360 Beta virt. eigenvalues -- 5.69399 5.72541 5.74584 5.77667 5.83850 Beta virt. eigenvalues -- 5.85434 5.88803 5.90269 5.92316 5.93562 Beta virt. eigenvalues -- 5.95465 5.97419 5.98414 6.02486 6.03712 Beta virt. eigenvalues -- 6.09663 6.16097 6.23157 6.24659 6.25391 Beta virt. eigenvalues -- 6.27569 6.30991 6.31362 6.37182 6.39133 Beta virt. eigenvalues -- 6.43270 6.47713 6.50412 6.51112 6.51950 Beta virt. eigenvalues -- 6.53714 6.54941 6.57654 6.58337 6.62044 Beta virt. eigenvalues -- 6.63489 6.66088 6.67217 6.69608 6.74278 Beta virt. eigenvalues -- 6.76794 6.79779 6.82177 6.83233 6.88488 Beta virt. eigenvalues -- 6.90585 6.91062 6.95104 6.97896 7.01395 Beta virt. eigenvalues -- 7.02812 7.05259 7.08087 7.11312 7.15849 Beta virt. eigenvalues -- 7.16286 7.19771 7.21586 7.27511 7.30023 Beta virt. eigenvalues -- 7.35672 7.39454 7.43162 7.48505 7.62688 Beta virt. eigenvalues -- 7.70829 7.79397 7.83769 7.92038 8.14586 Beta virt. eigenvalues -- 8.29511 8.32010 13.28771 14.89290 15.02230 Beta virt. eigenvalues -- 15.50326 17.10233 17.18161 17.40574 17.85434 Beta virt. eigenvalues -- 18.76095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.381549 0.298413 -0.025858 -0.025570 0.057743 0.027467 2 C 0.298413 6.229876 0.389697 0.544696 -0.274764 -0.277432 3 H -0.025858 0.389697 0.429849 -0.001337 -0.024485 -0.006249 4 H -0.025570 0.544696 -0.001337 0.419715 -0.099427 -0.070101 5 C 0.057743 -0.274764 -0.024485 -0.099427 6.264742 0.404208 6 H 0.027467 -0.277432 -0.006249 -0.070101 0.404208 0.782139 7 C -0.002215 0.036995 -0.011316 0.003257 -0.146864 -0.161329 8 H 0.014149 -0.082898 -0.044041 -0.006644 -0.186733 0.031246 9 C 0.000802 0.008459 -0.000940 -0.000801 -0.046757 -0.016139 10 H -0.004664 -0.003096 0.003202 -0.002205 0.000428 0.009530 11 H 0.000726 0.017163 -0.000783 0.002492 -0.076396 -0.035083 12 C -0.002430 0.001118 0.003100 -0.001042 -0.021209 0.007905 13 H -0.000342 0.000184 0.000336 0.000017 0.009137 0.001209 14 H -0.000240 0.000113 0.001209 -0.000103 0.005061 0.000599 15 H 0.000109 0.000143 -0.000013 -0.000089 -0.002127 -0.000607 16 O -0.010268 0.137233 0.029461 0.019096 -0.078559 -0.072480 17 O -0.005084 0.013357 0.008313 -0.011184 -0.114641 0.077178 18 O 0.002442 0.003032 0.002881 -0.002692 0.060724 0.049522 19 O -0.000007 0.001709 -0.000754 0.000216 -0.012465 -0.007368 20 H -0.000183 -0.002205 -0.000733 -0.000079 0.009470 -0.003656 7 8 9 10 11 12 1 H -0.002215 0.014149 0.000802 -0.004664 0.000726 -0.002430 2 C 0.036995 -0.082898 0.008459 -0.003096 0.017163 0.001118 3 H -0.011316 -0.044041 -0.000940 0.003202 -0.000783 0.003100 4 H 0.003257 -0.006644 -0.000801 -0.002205 0.002492 -0.001042 5 C -0.146864 -0.186733 -0.046757 0.000428 -0.076396 -0.021209 6 H -0.161329 0.031246 -0.016139 0.009530 -0.035083 0.007905 7 C 5.585544 0.238939 -0.098521 -0.009952 -0.048324 0.027356 8 H 0.238939 0.863916 -0.065326 -0.007647 0.010191 -0.030029 9 C -0.098521 -0.065326 5.874551 0.368282 0.500957 0.014155 10 H -0.009952 -0.007647 0.368282 0.405203 -0.049814 -0.031681 11 H -0.048324 0.010191 0.500957 -0.049814 0.509482 -0.028479 12 C 0.027356 -0.030029 0.014155 -0.031681 -0.028479 5.881591 13 H -0.014565 -0.017372 0.012216 0.006695 -0.014661 0.372282 14 H -0.000550 -0.021324 0.009345 0.000764 -0.005895 0.384926 15 H -0.002343 -0.000548 -0.029497 -0.009220 0.012191 0.414272 16 O -0.030736 -0.027841 0.022045 0.001327 0.006125 -0.000554 17 O -0.050056 -0.000310 -0.000921 0.000282 -0.000890 0.000223 18 O -0.136647 -0.108029 0.048827 -0.012205 0.005461 0.012616 19 O -0.080434 0.012472 -0.010811 0.000736 -0.004156 0.010705 20 H -0.018065 0.014589 0.002647 0.000638 -0.000378 -0.002852 13 14 15 16 17 18 1 H -0.000342 -0.000240 0.000109 -0.010268 -0.005084 0.002442 2 C 0.000184 0.000113 0.000143 0.137233 0.013357 0.003032 3 H 0.000336 0.001209 -0.000013 0.029461 0.008313 0.002881 4 H 0.000017 -0.000103 -0.000089 0.019096 -0.011184 -0.002692 5 C 0.009137 0.005061 -0.002127 -0.078559 -0.114641 0.060724 6 H 0.001209 0.000599 -0.000607 -0.072480 0.077178 0.049522 7 C -0.014565 -0.000550 -0.002343 -0.030736 -0.050056 -0.136647 8 H -0.017372 -0.021324 -0.000548 -0.027841 -0.000310 -0.108029 9 C 0.012216 0.009345 -0.029497 0.022045 -0.000921 0.048827 10 H 0.006695 0.000764 -0.009220 0.001327 0.000282 -0.012205 11 H -0.014661 -0.005895 0.012191 0.006125 -0.000890 0.005461 12 C 0.372282 0.384926 0.414272 -0.000554 0.000223 0.012616 13 H 0.351567 0.015652 -0.007676 -0.000388 -0.000066 -0.013260 14 H 0.015652 0.359420 -0.002454 0.000411 -0.000006 0.000431 15 H -0.007676 -0.002454 0.365960 0.000090 0.000042 0.005570 16 O -0.000388 0.000411 0.000090 8.477517 -0.234564 -0.002737 17 O -0.000066 -0.000006 0.000042 -0.234564 8.717438 0.000615 18 O -0.013260 0.000431 0.005570 -0.002737 0.000615 8.757407 19 O 0.003775 -0.001197 -0.000431 -0.017735 0.003498 -0.154019 20 H 0.000101 -0.000558 -0.000106 0.009122 0.000932 0.030190 19 20 1 H -0.000007 -0.000183 2 C 0.001709 -0.002205 3 H -0.000754 -0.000733 4 H 0.000216 -0.000079 5 C -0.012465 0.009470 6 H -0.007368 -0.003656 7 C -0.080434 -0.018065 8 H 0.012472 0.014589 9 C -0.010811 0.002647 10 H 0.000736 0.000638 11 H -0.004156 -0.000378 12 C 0.010705 -0.002852 13 H 0.003775 0.000101 14 H -0.001197 -0.000558 15 H -0.000431 -0.000106 16 O -0.017735 0.009122 17 O 0.003498 0.000932 18 O -0.154019 0.030190 19 O 8.466414 0.186400 20 H 0.186400 0.529878 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000569 0.003011 0.001200 0.000943 -0.004911 -0.001358 2 C 0.003011 0.005819 -0.006161 -0.001519 0.017874 0.001281 3 H 0.001200 -0.006161 -0.000068 -0.001460 -0.001227 0.002366 4 H 0.000943 -0.001519 -0.001460 -0.003784 0.008290 0.000293 5 C -0.004911 0.017874 -0.001227 0.008290 0.014511 -0.007357 6 H -0.001358 0.001281 0.002366 0.000293 -0.007357 0.022390 7 C 0.000044 -0.005982 0.004247 -0.003467 -0.017603 -0.006580 8 H -0.000104 0.007448 0.003362 0.000177 -0.011135 0.001593 9 C 0.000272 0.000360 -0.000794 0.000364 -0.006375 -0.001306 10 H -0.000026 -0.001171 0.000469 -0.000271 -0.000106 0.001644 11 H 0.000384 0.000075 0.000064 -0.000114 -0.001353 -0.000369 12 C -0.000093 0.000309 0.000021 0.000069 -0.000942 -0.000508 13 H 0.000048 -0.000255 -0.000064 -0.000024 -0.000584 -0.000010 14 H 0.000046 -0.000337 -0.000061 -0.000041 -0.000156 0.000062 15 H 0.000005 0.000018 -0.000028 0.000007 -0.000235 -0.000047 16 O 0.001526 -0.019761 0.002637 -0.008773 -0.004430 -0.011397 17 O 0.000165 0.005215 -0.003502 0.006976 -0.001824 0.003896 18 O 0.000062 -0.000771 -0.000315 -0.000030 -0.001323 0.000637 19 O 0.000058 -0.000249 -0.000084 -0.000052 -0.001359 0.000054 20 H -0.000001 -0.000271 -0.000012 -0.000006 0.000291 0.000392 7 8 9 10 11 12 1 H 0.000044 -0.000104 0.000272 -0.000026 0.000384 -0.000093 2 C -0.005982 0.007448 0.000360 -0.001171 0.000075 0.000309 3 H 0.004247 0.003362 -0.000794 0.000469 0.000064 0.000021 4 H -0.003467 0.000177 0.000364 -0.000271 -0.000114 0.000069 5 C -0.017603 -0.011135 -0.006375 -0.000106 -0.001353 -0.000942 6 H -0.006580 0.001593 -0.001306 0.001644 -0.000369 -0.000508 7 C 0.036209 -0.022441 -0.001502 -0.000515 0.001835 0.002882 8 H -0.022441 0.020639 0.000304 0.006893 -0.001646 -0.005758 9 C -0.001502 0.000304 0.006353 -0.005858 0.001379 0.002692 10 H -0.000515 0.006893 -0.005858 0.006498 -0.001058 -0.002271 11 H 0.001835 -0.001646 0.001379 -0.001058 -0.001947 0.000435 12 C 0.002882 -0.005758 0.002692 -0.002271 0.000435 0.001193 13 H 0.000912 -0.001328 -0.000098 -0.000672 0.000290 0.000291 14 H 0.000570 -0.001134 -0.000148 -0.001282 0.000541 0.000477 15 H -0.000194 -0.000255 0.000568 -0.000968 0.000346 0.000787 16 O 0.032853 -0.000392 0.002113 -0.000362 0.000405 0.000219 17 O -0.007533 -0.000733 -0.000844 0.000078 -0.000048 -0.000086 18 O -0.002889 0.002809 0.001698 -0.000816 0.000890 0.000335 19 O 0.000505 0.000316 0.000564 -0.000116 0.000029 -0.000040 20 H -0.000841 0.000992 -0.000274 0.000042 0.000009 -0.000009 13 14 15 16 17 18 1 H 0.000048 0.000046 0.000005 0.001526 0.000165 0.000062 2 C -0.000255 -0.000337 0.000018 -0.019761 0.005215 -0.000771 3 H -0.000064 -0.000061 -0.000028 0.002637 -0.003502 -0.000315 4 H -0.000024 -0.000041 0.000007 -0.008773 0.006976 -0.000030 5 C -0.000584 -0.000156 -0.000235 -0.004430 -0.001824 -0.001323 6 H -0.000010 0.000062 -0.000047 -0.011397 0.003896 0.000637 7 C 0.000912 0.000570 -0.000194 0.032853 -0.007533 -0.002889 8 H -0.001328 -0.001134 -0.000255 -0.000392 -0.000733 0.002809 9 C -0.000098 -0.000148 0.000568 0.002113 -0.000844 0.001698 10 H -0.000672 -0.001282 -0.000968 -0.000362 0.000078 -0.000816 11 H 0.000290 0.000541 0.000346 0.000405 -0.000048 0.000890 12 C 0.000291 0.000477 0.000787 0.000219 -0.000086 0.000335 13 H 0.001028 0.000453 -0.000083 0.000250 -0.000016 0.000043 14 H 0.000453 0.000780 0.000286 0.000020 -0.000001 0.000064 15 H -0.000083 0.000286 -0.000359 0.000068 -0.000017 0.000071 16 O 0.000250 0.000020 0.000068 0.429991 -0.149281 -0.001732 17 O -0.000016 -0.000001 -0.000017 -0.149281 0.871809 0.000683 18 O 0.000043 0.000064 0.000071 -0.001732 0.000683 -0.000067 19 O 0.000039 -0.000033 0.000032 0.001672 -0.000127 -0.000088 20 H -0.000049 0.000004 -0.000011 -0.001335 0.000250 0.000222 19 20 1 H 0.000058 -0.000001 2 C -0.000249 -0.000271 3 H -0.000084 -0.000012 4 H -0.000052 -0.000006 5 C -0.001359 0.000291 6 H 0.000054 0.000392 7 C 0.000505 -0.000841 8 H 0.000316 0.000992 9 C 0.000564 -0.000274 10 H -0.000116 0.000042 11 H 0.000029 0.000009 12 C -0.000040 -0.000009 13 H 0.000039 -0.000049 14 H -0.000033 0.000004 15 H 0.000032 -0.000011 16 O 0.001672 -0.001335 17 O -0.000127 0.000250 18 O -0.000088 0.000222 19 O 0.001818 -0.000941 20 H -0.000941 0.001056 Mulliken charges and spin densities: 1 2 1 H 0.293462 0.000700 2 C -1.041794 0.004932 3 H 0.248459 0.000589 4 H 0.231786 -0.002421 5 C 0.272914 -0.019955 6 H 0.259441 0.005676 7 C 0.919824 0.010510 8 H 0.413241 -0.000391 9 C -0.592573 -0.000534 10 H 0.333398 0.000133 11 H 0.200071 0.000145 12 C -1.011971 0.000003 13 H 0.295161 0.000171 14 H 0.254396 0.000110 15 H 0.256734 -0.000007 16 O -0.226565 0.274292 17 O -0.404154 0.725058 18 O -0.550128 -0.000518 19 O -0.396547 0.001999 20 H 0.244846 -0.000491 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.268087 0.003800 5 C 0.532355 -0.014279 7 C 1.333065 0.010119 9 C -0.059103 -0.000256 12 C -0.205681 0.000277 16 O -0.226565 0.274292 17 O -0.404154 0.725058 18 O -0.550128 -0.000518 19 O -0.151701 0.001507 Electronic spatial extent (au): = 1451.9118 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0402 Y= -3.1570 Z= 0.3110 Tot= 3.3384 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.1820 YY= -54.9046 ZZ= -54.4062 XY= 2.4584 XZ= 0.8770 YZ= -0.1168 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6844 YY= 1.5930 ZZ= 2.0914 XY= 2.4584 XZ= 0.8770 YZ= -0.1168 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.8628 YYY= 7.4760 ZZZ= -0.5101 XYY= 15.7623 XXY= -1.0160 XXZ= 1.7912 XZZ= 4.4981 YZZ= 2.3130 YYZ= -0.8065 XYZ= -0.6173 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1201.9212 YYYY= -556.0257 ZZZZ= -124.0403 XXXY= -11.2734 XXXZ= 11.6651 YYYX= 23.1905 YYYZ= 1.0008 ZZZX= -3.0597 ZZZY= 0.7937 XXYY= -275.4923 XXZZ= -211.9387 YYZZ= -118.3714 XXYZ= 1.0832 YYXZ= 3.7908 ZZXY= 1.8947 N-N= 4.993849375619D+02 E-N=-2.165248285117D+03 KE= 4.946805890640D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00007 -0.32622 -0.11640 -0.10882 2 C(13) 0.00450 5.05753 1.80465 1.68701 3 H(1) -0.00017 -0.75163 -0.26820 -0.25072 4 H(1) -0.00032 -1.43105 -0.51063 -0.47735 5 C(13) -0.00910 -10.23450 -3.65193 -3.41386 6 H(1) 0.00261 11.67509 4.16596 3.89439 7 C(13) 0.00037 0.41716 0.14885 0.13915 8 H(1) -0.00008 -0.36564 -0.13047 -0.12196 9 C(13) -0.00055 -0.62350 -0.22248 -0.20798 10 H(1) 0.00001 0.02361 0.00842 0.00788 11 H(1) 0.00007 0.30977 0.11053 0.10333 12 C(13) 0.00002 0.01831 0.00653 0.00611 13 H(1) 0.00001 0.02480 0.00885 0.00827 14 H(1) 0.00000 0.00272 0.00097 0.00091 15 H(1) -0.00001 -0.05180 -0.01848 -0.01728 16 O(17) 0.03889 -23.57687 -8.41281 -7.86440 17 O(17) 0.03767 -22.83536 -8.14822 -7.61705 18 O(17) -0.00001 0.00787 0.00281 0.00262 19 O(17) -0.00036 0.21528 0.07682 0.07181 20 H(1) -0.00011 -0.47166 -0.16830 -0.15733 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000047 0.003388 -0.003341 2 Atom -0.005808 0.018962 -0.013154 3 Atom -0.002478 0.002023 0.000456 4 Atom -0.005016 0.012960 -0.007944 5 Atom 0.008245 0.001889 -0.010135 6 Atom 0.005894 -0.002634 -0.003260 7 Atom 0.009586 -0.005167 -0.004419 8 Atom 0.005895 -0.003787 -0.002108 9 Atom 0.002372 -0.001127 -0.001245 10 Atom 0.001885 -0.000500 -0.001385 11 Atom 0.002243 -0.001126 -0.001117 12 Atom 0.001494 -0.000726 -0.000768 13 Atom 0.001506 -0.000757 -0.000749 14 Atom 0.001300 -0.000673 -0.000627 15 Atom 0.000964 -0.000453 -0.000511 16 Atom -0.582400 -0.016033 0.598434 17 Atom -1.140778 -0.010729 1.151506 18 Atom 0.009031 -0.004275 -0.004756 19 Atom 0.005340 -0.000201 -0.005139 20 Atom 0.000721 0.006176 -0.006898 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004123 0.000358 0.000037 2 Atom -0.003820 0.000746 -0.007877 3 Atom 0.003912 -0.003055 -0.005363 4 Atom 0.004304 -0.001764 -0.003694 5 Atom 0.010421 0.001141 0.001465 6 Atom 0.009651 0.009406 0.007720 7 Atom 0.002853 -0.002395 -0.000003 8 Atom 0.000847 -0.004017 -0.000544 9 Atom 0.000895 -0.000277 -0.000237 10 Atom 0.001762 -0.000004 0.000002 11 Atom 0.001132 0.001192 0.000377 12 Atom 0.000390 -0.000066 -0.000033 13 Atom -0.000109 0.000045 -0.000004 14 Atom 0.000278 -0.000457 -0.000072 15 Atom 0.000318 0.000045 0.000002 16 Atom -0.358986 0.568008 -1.022485 17 Atom -0.785589 1.060641 -2.013024 18 Atom -0.002857 0.001051 -0.000411 19 Atom -0.008409 -0.004766 0.003282 20 Atom -0.009924 -0.002446 0.002752 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0035 -1.847 -0.659 -0.616 -0.3322 0.1949 0.9229 1 H(1) Bbb -0.0027 -1.430 -0.510 -0.477 0.7625 -0.5204 0.3844 Bcc 0.0061 3.278 1.170 1.093 0.5552 0.8313 0.0242 Baa -0.0150 -2.011 -0.717 -0.671 0.0157 0.2277 0.9736 2 C(13) Bbb -0.0064 -0.854 -0.305 -0.285 0.9898 0.1345 -0.0474 Bcc 0.0213 2.865 1.022 0.956 -0.1418 0.9644 -0.2232 Baa -0.0047 -2.530 -0.903 -0.844 0.8504 -0.5246 -0.0415 3 H(1) Bbb -0.0041 -2.182 -0.779 -0.728 0.3401 0.4877 0.8040 Bcc 0.0088 4.713 1.682 1.572 0.4015 0.6978 -0.5932 Baa -0.0089 -4.759 -1.698 -1.587 0.3197 0.0962 0.9426 4 H(1) Bbb -0.0057 -3.055 -1.090 -1.019 0.9203 -0.2683 -0.2848 Bcc 0.0146 7.814 2.788 2.606 0.2255 0.9585 -0.1744 Baa -0.0103 -1.384 -0.494 -0.462 0.0113 -0.1287 0.9916 5 C(13) Bbb -0.0058 -0.775 -0.276 -0.258 -0.5987 0.7934 0.1098 Bcc 0.0161 2.158 0.770 0.720 0.8009 0.5950 0.0681 Baa -0.0107 -5.696 -2.032 -1.900 -0.0206 -0.6794 0.7335 6 H(1) Bbb -0.0081 -4.348 -1.551 -1.450 0.6920 -0.5392 -0.4800 Bcc 0.0188 10.044 3.584 3.350 0.7216 0.4977 0.4813 Baa -0.0059 -0.788 -0.281 -0.263 -0.2235 0.9031 -0.3667 7 C(13) Bbb -0.0046 -0.620 -0.221 -0.207 0.0760 0.3912 0.9171 Bcc 0.0105 1.408 0.502 0.470 0.9717 0.1771 -0.1561 Baa -0.0040 -2.139 -0.763 -0.713 0.1704 0.7914 0.5870 8 H(1) Bbb -0.0036 -1.943 -0.693 -0.648 0.3541 -0.6051 0.7130 Bcc 0.0076 4.081 1.456 1.361 0.9195 0.0864 -0.3834 Baa -0.0015 -0.198 -0.071 -0.066 -0.1334 0.7671 0.6275 9 C(13) Bbb -0.0011 -0.153 -0.055 -0.051 0.2131 -0.5961 0.7741 Bcc 0.0026 0.351 0.125 0.117 0.9679 0.2369 -0.0840 Baa -0.0014 -0.766 -0.273 -0.255 -0.4677 0.8813 -0.0684 10 H(1) Bbb -0.0014 -0.739 -0.264 -0.246 -0.0315 0.0607 0.9977 Bcc 0.0028 1.505 0.537 0.502 0.8834 0.4687 -0.0007 Baa -0.0015 -0.802 -0.286 -0.268 -0.1613 -0.4110 0.8973 11 H(1) Bbb -0.0015 -0.782 -0.279 -0.261 -0.3711 0.8677 0.3308 Bcc 0.0030 1.584 0.565 0.529 0.9145 0.2796 0.2925 Baa -0.0008 -0.108 -0.039 -0.036 -0.1277 0.8417 0.5247 12 C(13) Bbb -0.0008 -0.102 -0.036 -0.034 0.1136 -0.5131 0.8508 Bcc 0.0016 0.210 0.075 0.070 0.9853 0.1682 -0.0301 Baa -0.0008 -0.407 -0.145 -0.136 0.0442 0.9874 0.1520 13 H(1) Bbb -0.0007 -0.400 -0.143 -0.133 -0.0271 -0.1509 0.9882 Bcc 0.0015 0.807 0.288 0.269 0.9987 -0.0478 0.0201 Baa -0.0007 -0.392 -0.140 -0.131 0.1496 0.3956 0.9061 14 H(1) Bbb -0.0007 -0.378 -0.135 -0.126 -0.2080 0.9085 -0.3623 Bcc 0.0014 0.769 0.275 0.257 0.9666 0.1343 -0.2182 Baa -0.0005 -0.280 -0.100 -0.094 -0.1956 0.8450 0.4977 15 H(1) Bbb -0.0005 -0.271 -0.097 -0.090 0.0798 -0.4921 0.8669 Bcc 0.0010 0.552 0.197 0.184 0.9774 0.2092 0.0289 Baa -0.8330 60.276 21.508 20.106 0.7249 -0.3912 -0.5670 16 O(17) Bbb -0.7347 53.164 18.970 17.734 0.6213 0.7269 0.2928 Bcc 1.5677 -113.440 -40.478 -37.840 0.2976 -0.5645 0.7699 Baa -1.5564 112.619 40.185 37.566 0.9156 -0.0537 -0.3985 17 O(17) Bbb -1.5221 110.138 39.300 36.738 0.2694 0.8177 0.5088 Bcc 3.0785 -222.757 -79.485 -74.304 0.2986 -0.5732 0.7631 Baa -0.0050 0.365 0.130 0.122 0.0954 0.7221 0.6851 18 O(17) Bbb -0.0047 0.337 0.120 0.113 -0.1936 -0.6617 0.7244 Bcc 0.0097 -0.702 -0.251 -0.234 0.9764 -0.2018 0.0767 Baa -0.0070 0.505 0.180 0.169 0.3442 -0.0274 0.9385 19 O(17) Bbb -0.0063 0.453 0.162 0.151 0.5314 0.8298 -0.1706 Bcc 0.0132 -0.958 -0.342 -0.320 0.7741 -0.5574 -0.3002 Baa -0.0076 -4.069 -1.452 -1.357 0.3584 0.0721 0.9308 20 H(1) Bbb -0.0067 -3.600 -1.285 -1.201 0.7159 0.6186 -0.3236 Bcc 0.0144 7.669 2.737 2.558 -0.5991 0.7824 0.1701 --------------------------------------------------------------------------------- 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 0.001820158 0.003263768 0.001016838 2 6 -0.000849376 0.000824400 -0.000403659 3 1 0.000146175 0.000338789 -0.003900554 4 1 -0.003672322 0.001251164 0.000366501 5 6 0.004229626 0.003512364 0.002129681 6 1 -0.000900808 -0.000082228 0.002950447 7 6 -0.001050952 0.004365927 -0.003071773 8 1 0.000457746 -0.000760094 -0.002836053 9 6 0.000899499 0.000597128 0.000671727 10 1 -0.000337138 0.003695568 -0.000869410 11 1 0.000183930 0.000338697 0.003901907 12 6 0.000838565 -0.000500788 -0.000020471 13 1 0.001042272 -0.003523191 0.000997285 14 1 0.000838106 0.000072612 -0.004022604 15 1 0.003274629 0.002343938 0.001459794 16 8 0.011848918 -0.007930311 -0.010136866 17 8 -0.019351604 0.001564335 0.008767213 18 8 0.005955247 0.003186525 0.013228635 19 8 0.005913121 -0.011406762 -0.012464067 20 1 -0.011285791 -0.001151842 0.002235429 ------------------------------------------------------------------- Cartesian Forces: Max 0.019351604 RMS 0.005238636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021247311 RMS 0.003896309 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 --- 0.00265 0.00295 0.00332 0.00466 0.00606 Eigenvalues --- 0.00626 0.01203 0.03474 0.03737 0.04132 Eigenvalues --- 0.04792 0.04877 0.04916 0.05488 0.05560 Eigenvalues --- 0.05597 0.05781 0.07454 0.07965 0.08348 Eigenvalues --- 0.12217 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16459 0.17000 Eigenvalues --- 0.19223 0.19481 0.21918 0.25000 0.25000 Eigenvalues --- 0.28709 0.28912 0.29164 0.30110 0.33833 Eigenvalues --- 0.34011 0.34025 0.34069 0.34123 0.34143 Eigenvalues --- 0.34297 0.34311 0.34334 0.34356 0.34383 Eigenvalues --- 0.38173 0.40005 0.51902 0.61185 RFO step: Lambda=-3.63630525D-03 EMin= 2.65152727D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03423784 RMS(Int)= 0.00059282 Iteration 2 RMS(Cart)= 0.00055255 RMS(Int)= 0.00000967 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06809 -0.00383 0.00000 -0.01103 -0.01103 2.05705 R2 2.07123 -0.00385 0.00000 -0.01117 -0.01117 2.06005 R3 2.06734 -0.00386 0.00000 -0.01112 -0.01112 2.05621 R4 2.87744 -0.00681 0.00000 -0.02234 -0.02234 2.85509 R5 2.06831 -0.00301 0.00000 -0.00867 -0.00867 2.05964 R6 2.90613 -0.00725 0.00000 -0.02493 -0.02493 2.88121 R7 2.80071 -0.00979 0.00000 -0.02822 -0.02822 2.77249 R8 2.07288 -0.00293 0.00000 -0.00852 -0.00852 2.06436 R9 2.90186 -0.00750 0.00000 -0.02561 -0.02561 2.87625 R10 2.71547 -0.00977 0.00000 -0.02419 -0.02419 2.69128 R11 2.07213 -0.00379 0.00000 -0.01102 -0.01102 2.06111 R12 2.07613 -0.00389 0.00000 -0.01139 -0.01139 2.06474 R13 2.89662 -0.00637 0.00000 -0.02159 -0.02159 2.87503 R14 2.06688 -0.00378 0.00000 -0.01088 -0.01088 2.05600 R15 2.07312 -0.00407 0.00000 -0.01185 -0.01185 2.06127 R16 2.07089 -0.00428 0.00000 -0.01239 -0.01239 2.05850 R17 2.50015 -0.02125 0.00000 -0.03452 -0.03452 2.46563 R18 2.74115 -0.01704 0.00000 -0.04422 -0.04422 2.69693 R19 1.84693 -0.01154 0.00000 -0.02209 -0.02209 1.82484 A1 1.89684 0.00062 0.00000 0.00281 0.00280 1.89964 A2 1.88382 0.00056 0.00000 0.00376 0.00375 1.88757 A3 1.93086 -0.00062 0.00000 -0.00411 -0.00412 1.92674 A4 1.89891 0.00068 0.00000 0.00483 0.00483 1.90373 A5 1.93976 -0.00076 0.00000 -0.00482 -0.00483 1.93494 A6 1.91248 -0.00042 0.00000 -0.00204 -0.00204 1.91044 A7 1.94918 0.00042 0.00000 0.00035 0.00031 1.94949 A8 2.01434 -0.00158 0.00000 -0.01069 -0.01071 2.00363 A9 1.89359 0.00035 0.00000 0.00197 0.00197 1.89557 A10 1.92061 0.00030 0.00000 -0.00100 -0.00104 1.91958 A11 1.83249 0.00008 0.00000 0.00863 0.00863 1.84112 A12 1.84116 0.00059 0.00000 0.00288 0.00288 1.84404 A13 1.92141 0.00039 0.00000 0.00062 0.00059 1.92200 A14 1.95949 -0.00175 0.00000 -0.01160 -0.01161 1.94788 A15 1.92156 0.00048 0.00000 0.00187 0.00186 1.92343 A16 1.92611 0.00043 0.00000 0.00065 0.00062 1.92673 A17 1.88056 -0.00002 0.00000 0.00746 0.00745 1.88801 A18 1.85199 0.00055 0.00000 0.00184 0.00183 1.85382 A19 1.89733 0.00026 0.00000 -0.00082 -0.00082 1.89650 A20 1.89358 0.00013 0.00000 -0.00139 -0.00138 1.89219 A21 1.97055 -0.00133 0.00000 -0.00718 -0.00718 1.96337 A22 1.86259 -0.00006 0.00000 0.00369 0.00367 1.86626 A23 1.91516 0.00044 0.00000 0.00217 0.00215 1.91731 A24 1.92130 0.00063 0.00000 0.00406 0.00404 1.92534 A25 1.93791 -0.00046 0.00000 -0.00314 -0.00314 1.93476 A26 1.93945 -0.00062 0.00000 -0.00408 -0.00409 1.93536 A27 1.92766 -0.00012 0.00000 -0.00010 -0.00010 1.92756 A28 1.88539 0.00044 0.00000 0.00158 0.00157 1.88696 A29 1.89000 0.00036 0.00000 0.00275 0.00275 1.89275 A30 1.88152 0.00045 0.00000 0.00338 0.00338 1.88490 A31 1.95622 -0.00382 0.00000 -0.01507 -0.01507 1.94115 A32 1.91039 -0.00235 0.00000 -0.00927 -0.00927 1.90112 A33 1.77139 -0.00091 0.00000 -0.00557 -0.00557 1.76582 D1 -0.99261 0.00029 0.00000 0.00525 0.00525 -0.98736 D2 1.21820 -0.00026 0.00000 -0.00491 -0.00491 1.21329 D3 -3.00409 -0.00025 0.00000 -0.00659 -0.00658 -3.01067 D4 -3.10152 0.00043 0.00000 0.00770 0.00769 -3.09383 D5 -0.89071 -0.00011 0.00000 -0.00247 -0.00247 -0.89318 D6 1.17019 -0.00010 0.00000 -0.00414 -0.00414 1.16605 D7 1.08239 0.00033 0.00000 0.00608 0.00608 1.08847 D8 -2.98999 -0.00021 0.00000 -0.00408 -0.00408 -2.99407 D9 -0.92909 -0.00020 0.00000 -0.00576 -0.00576 -0.93484 D10 0.96222 -0.00006 0.00000 0.01594 0.01594 0.97816 D11 -1.19101 0.00035 0.00000 0.02286 0.02285 -1.16816 D12 3.03304 0.00045 0.00000 0.02666 0.02665 3.05969 D13 -3.09575 -0.00051 0.00000 0.00673 0.00674 -3.08901 D14 1.03421 -0.00010 0.00000 0.01365 0.01366 1.04787 D15 -1.02493 0.00000 0.00000 0.01745 0.01746 -1.00748 D16 -1.12770 0.00002 0.00000 0.01775 0.01775 -1.10995 D17 3.00226 0.00042 0.00000 0.02467 0.02466 3.02692 D18 0.94312 0.00053 0.00000 0.02846 0.02846 0.97158 D19 1.29015 0.00059 0.00000 -0.00363 -0.00361 1.28654 D20 -0.79602 -0.00011 0.00000 -0.00964 -0.00964 -0.80566 D21 -2.82510 -0.00074 0.00000 -0.01359 -0.01360 -2.83870 D22 0.91439 -0.00005 0.00000 -0.00138 -0.00139 0.91300 D23 -1.10481 -0.00018 0.00000 -0.00456 -0.00455 -1.10936 D24 3.04381 -0.00018 0.00000 -0.00397 -0.00397 3.03984 D25 -1.23620 0.00038 0.00000 0.00560 0.00559 -1.23061 D26 3.02779 0.00025 0.00000 0.00242 0.00242 3.03021 D27 0.89322 0.00025 0.00000 0.00301 0.00300 0.89623 D28 3.01432 -0.00011 0.00000 -0.00457 -0.00457 3.00975 D29 0.99513 -0.00024 0.00000 -0.00774 -0.00774 0.98739 D30 -1.13944 -0.00025 0.00000 -0.00716 -0.00716 -1.14659 D31 -1.60947 -0.00093 0.00000 -0.01779 -0.01780 -1.62727 D32 0.48623 -0.00019 0.00000 -0.01141 -0.01141 0.47482 D33 2.54934 0.00057 0.00000 -0.00598 -0.00597 2.54337 D34 1.02504 -0.00009 0.00000 -0.00110 -0.00110 1.02394 D35 -1.07392 0.00007 0.00000 0.00175 0.00175 -1.07218 D36 3.12197 -0.00002 0.00000 0.00023 0.00023 3.12220 D37 -3.13878 -0.00035 0.00000 -0.00547 -0.00547 3.13893 D38 1.04544 -0.00019 0.00000 -0.00262 -0.00263 1.04281 D39 -1.04185 -0.00027 0.00000 -0.00414 -0.00415 -1.04600 D40 -1.09391 0.00020 0.00000 0.00270 0.00271 -1.09120 D41 3.09031 0.00037 0.00000 0.00555 0.00556 3.09587 D42 1.00302 0.00028 0.00000 0.00403 0.00404 1.00706 D43 1.51134 -0.00075 0.00000 -0.07615 -0.07615 1.43519 Item Value Threshold Converged? Maximum Force 0.021247 0.000450 NO RMS Force 0.003896 0.000300 NO Maximum Displacement 0.123887 0.001800 NO RMS Displacement 0.034250 0.001200 NO Predicted change in Energy=-1.855076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.503334 -2.728840 0.079186 2 6 0 1.130373 -1.925674 0.462169 3 1 0 0.982624 -1.846830 1.539362 4 1 0 2.168932 -2.182383 0.263524 5 6 0 0.793955 -0.622303 -0.223920 6 1 0 0.890984 -0.700146 -1.306714 7 6 0 -0.569504 -0.043065 0.136741 8 1 0 -0.648833 0.085803 1.218619 9 6 0 -1.703889 -0.917733 -0.377799 10 1 0 -1.536216 -1.941177 -0.040070 11 1 0 -1.660911 -0.931878 -1.469474 12 6 0 -3.068813 -0.436049 0.090848 13 1 0 -3.251988 0.585593 -0.235365 14 1 0 -3.137839 -0.462101 1.179126 15 1 0 -3.855739 -1.072724 -0.311639 16 8 0 1.774689 0.389094 0.185621 17 8 0 2.929572 0.185952 -0.386532 18 8 0 -0.740330 1.231091 -0.476108 19 8 0 -0.326348 2.244429 0.439603 20 1 0 0.629748 2.239855 0.304081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088545 0.000000 3 H 1.771941 1.090133 0.000000 4 H 1.762615 1.088101 1.774172 0.000000 5 C 2.147982 1.510851 2.155047 2.135887 0.000000 6 H 2.487286 2.165219 3.069761 2.509148 1.089916 7 C 2.892695 2.557284 2.762249 3.477325 1.524668 8 H 3.247770 2.789952 2.549431 3.741213 2.159622 9 C 2.891501 3.123225 3.428714 4.124243 2.519956 10 H 2.189611 2.713518 2.974570 3.725382 2.683827 11 H 3.211133 3.536968 4.108347 4.385743 2.770128 12 C 4.244674 4.471020 4.527984 5.523900 3.880044 13 H 5.018650 5.098833 5.195986 6.107123 4.222415 14 H 4.427879 4.568775 4.361818 5.653274 4.177703 15 H 4.679421 5.117384 5.237863 6.152952 4.672283 16 O 3.368855 2.418630 2.731179 2.602689 1.467136 17 O 3.820933 2.901099 3.410553 2.571022 2.289231 18 O 4.187613 3.787487 4.062547 4.545620 2.419235 19 O 5.054867 4.417273 4.434104 5.084691 3.148570 20 H 4.975388 4.198481 4.283857 4.682618 2.915081 6 7 8 9 10 6 H 0.000000 7 C 2.156002 0.000000 8 H 3.060402 1.092410 0.000000 9 C 2.764705 1.522047 2.160736 0.000000 10 H 3.005969 2.137435 2.545663 1.090694 0.000000 11 H 2.567559 2.135671 3.047265 1.092613 1.754261 12 C 4.207484 2.530432 2.720387 1.521403 2.152070 13 H 4.468235 2.780178 3.023289 2.162611 3.060487 14 H 4.739987 2.803302 2.548904 2.165139 2.497859 15 H 4.864193 3.472835 3.737396 2.158439 2.491616 16 O 2.048033 2.384196 2.651891 3.758423 4.055021 17 O 2.405773 3.545391 3.923202 4.763104 4.958627 18 O 2.660971 1.424162 2.047475 2.357023 3.299523 19 O 3.633461 2.320232 2.317440 3.544720 4.383283 20 H 3.362515 2.584169 2.666662 3.985121 4.721321 11 12 13 14 15 11 H 0.000000 12 C 2.159315 0.000000 13 H 2.521362 1.087989 0.000000 14 H 3.068728 1.090776 1.763938 0.000000 15 H 2.485496 1.089313 1.766450 1.763696 0.000000 16 O 4.035797 4.914199 5.048101 5.083750 5.838313 17 O 4.847148 6.049413 6.196309 6.299582 6.901472 18 O 2.551996 2.919354 2.604429 3.369681 3.878194 19 O 3.938854 3.850677 3.430261 3.971987 4.901477 20 H 4.295639 4.570042 4.253876 4.718154 5.609981 16 17 18 19 20 16 O 0.000000 17 O 1.304753 0.000000 18 O 2.733526 3.816873 0.000000 19 O 2.814450 3.939650 1.427152 0.000000 20 H 2.179504 3.159850 1.871741 0.965664 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 0.523768 -2.723075 0.071585 2 6 0 1.146392 -1.917556 0.456822 3 1 0 0.999025 -1.843240 1.534389 4 1 0 2.186281 -2.167500 0.256514 5 6 0 0.801812 -0.613855 -0.224573 6 1 0 0.898450 -0.687447 -1.307699 7 6 0 -0.564733 -0.043842 0.139095 8 1 0 -0.643970 0.080881 1.221465 9 6 0 -1.694378 -0.923388 -0.377555 10 1 0 -1.520452 -1.946974 -0.043438 11 1 0 -1.652171 -0.933571 -1.469305 12 6 0 -3.061733 -0.451304 0.093766 13 1 0 -3.251142 0.570350 -0.228829 14 1 0 -3.129755 -0.481458 1.182002 15 1 0 -3.845232 -1.091206 -0.310286 16 8 0 1.776926 0.401873 0.187661 17 8 0 2.932532 0.207446 -0.386058 18 8 0 -0.743496 1.231366 -0.469285 19 8 0 -0.334740 2.243994 0.449554 20 1 0 0.621261 2.245482 0.313290 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2886043 1.1357608 0.8189616 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 504.5447998613 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 = 504.5328408409 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000392 0.000716 -0.002786 Ang= 0.33 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -497.862303761 A.U. after 16 cycles NFock= 16 Conv=0.89D-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 0.000529414 -0.000005198 0.000185999 2 6 0.000183385 -0.001011064 -0.000204130 3 1 -0.000044551 -0.000106006 0.000091935 4 1 -0.000057350 -0.000255535 0.000175237 5 6 0.000865609 0.002559819 0.002503659 6 1 -0.000177666 0.000214619 -0.000127208 7 6 -0.001872903 -0.000078202 -0.003768181 8 1 0.000042648 0.000048529 0.000186263 9 6 -0.000443233 -0.001055416 0.000982238 10 1 -0.000622194 0.000196924 -0.000294636 11 1 0.000094649 -0.000095985 -0.000085992 12 6 -0.000413900 -0.000502314 -0.000374757 13 1 -0.000163354 0.000041326 0.000057837 14 1 -0.000067361 0.000034064 0.000017194 15 1 -0.000295317 0.000272539 0.000167789 16 8 0.002928624 -0.003615833 -0.004351163 17 8 -0.002158875 0.002201155 0.002489730 18 8 0.001091410 0.001336217 0.005359710 19 8 0.000671911 -0.002227887 -0.004132357 20 1 -0.000090946 0.002048248 0.001120834 ------------------------------------------------------------------- Cartesian Forces: Max 0.005359710 RMS 0.001594244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005554877 RMS 0.001076898 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= -1.74D-03 DEPred=-1.86D-03 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 5.0454D-01 4.2779D-01 Trust test= 9.36D-01 RLast= 1.43D-01 DXMaxT set to 4.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.00295 0.00332 0.00466 0.00606 Eigenvalues --- 0.00660 0.01209 0.03520 0.03808 0.04203 Eigenvalues --- 0.04808 0.04912 0.05030 0.05525 0.05573 Eigenvalues --- 0.05646 0.05810 0.07345 0.07853 0.08284 Eigenvalues --- 0.12151 0.15761 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16145 0.16318 0.16890 Eigenvalues --- 0.19261 0.19598 0.21933 0.23895 0.25035 Eigenvalues --- 0.28789 0.29044 0.29717 0.31149 0.33849 Eigenvalues --- 0.33996 0.34018 0.34079 0.34127 0.34158 Eigenvalues --- 0.34272 0.34314 0.34337 0.34372 0.35739 Eigenvalues --- 0.37682 0.40348 0.51699 0.58093 RFO step: Lambda=-5.92960170D-04 EMin= 2.67637579D-03 Quartic linear search produced a step of -0.05567. Iteration 1 RMS(Cart)= 0.02731772 RMS(Int)= 0.00179552 Iteration 2 RMS(Cart)= 0.00170808 RMS(Int)= 0.00000831 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000815 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05705 -0.00037 0.00061 -0.00361 -0.00300 2.05405 R2 2.06005 0.00009 0.00062 -0.00239 -0.00177 2.05829 R3 2.05621 -0.00003 0.00062 -0.00269 -0.00208 2.05414 R4 2.85509 0.00144 0.00124 -0.00077 0.00047 2.85557 R5 2.05964 0.00010 0.00048 -0.00178 -0.00130 2.05834 R6 2.88121 0.00168 0.00139 -0.00037 0.00101 2.88222 R7 2.77249 -0.00098 0.00157 -0.00935 -0.00778 2.76471 R8 2.06436 0.00019 0.00047 -0.00149 -0.00102 2.06334 R9 2.87625 0.00190 0.00143 0.00017 0.00160 2.87785 R10 2.69128 -0.00018 0.00135 -0.00612 -0.00477 2.68651 R11 2.06111 -0.00037 0.00061 -0.00363 -0.00302 2.05810 R12 2.06474 0.00009 0.00063 -0.00243 -0.00180 2.06294 R13 2.87503 0.00075 0.00120 -0.00266 -0.00146 2.87358 R14 2.05600 0.00005 0.00061 -0.00243 -0.00183 2.05417 R15 2.06127 0.00002 0.00066 -0.00274 -0.00208 2.05919 R16 2.05850 -0.00001 0.00069 -0.00294 -0.00225 2.05625 R17 2.46563 -0.00335 0.00192 -0.01329 -0.01136 2.45426 R18 2.69693 -0.00189 0.00246 -0.01510 -0.01264 2.68429 R19 1.82484 -0.00026 0.00123 -0.00567 -0.00444 1.82040 A1 1.89964 -0.00019 -0.00016 -0.00016 -0.00032 1.89932 A2 1.88757 -0.00041 -0.00021 -0.00171 -0.00192 1.88565 A3 1.92674 0.00043 0.00023 0.00162 0.00184 1.92859 A4 1.90373 -0.00019 -0.00027 -0.00010 -0.00037 1.90337 A5 1.93494 0.00000 0.00027 -0.00103 -0.00076 1.93418 A6 1.91044 0.00034 0.00011 0.00134 0.00146 1.91190 A7 1.94949 -0.00008 -0.00002 -0.00049 -0.00050 1.94899 A8 2.00363 0.00064 0.00060 0.00218 0.00277 2.00640 A9 1.89557 -0.00006 -0.00011 0.00219 0.00207 1.89764 A10 1.91958 -0.00040 0.00006 -0.00418 -0.00412 1.91546 A11 1.84112 -0.00008 -0.00048 -0.00161 -0.00209 1.83903 A12 1.84404 -0.00009 -0.00016 0.00188 0.00170 1.84575 A13 1.92200 -0.00039 -0.00003 -0.00511 -0.00514 1.91686 A14 1.94788 0.00135 0.00065 0.00678 0.00741 1.95529 A15 1.92343 -0.00081 -0.00010 -0.00158 -0.00174 1.92169 A16 1.92673 -0.00054 -0.00003 -0.00277 -0.00278 1.92395 A17 1.88801 0.00000 -0.00041 -0.00382 -0.00424 1.88377 A18 1.85382 0.00037 -0.00010 0.00656 0.00645 1.86027 A19 1.89650 0.00034 0.00005 0.00479 0.00484 1.90134 A20 1.89219 -0.00029 0.00008 -0.00236 -0.00229 1.88991 A21 1.96337 0.00048 0.00040 0.00093 0.00133 1.96470 A22 1.86626 0.00000 -0.00020 -0.00090 -0.00110 1.86516 A23 1.91731 -0.00047 -0.00012 -0.00193 -0.00206 1.91526 A24 1.92534 -0.00007 -0.00022 -0.00055 -0.00077 1.92456 A25 1.93476 0.00012 0.00017 -0.00023 -0.00005 1.93471 A26 1.93536 -0.00004 0.00023 -0.00137 -0.00114 1.93422 A27 1.92756 0.00059 0.00001 0.00378 0.00378 1.93134 A28 1.88696 -0.00012 -0.00009 -0.00098 -0.00107 1.88589 A29 1.89275 -0.00033 -0.00015 -0.00097 -0.00113 1.89163 A30 1.88490 -0.00025 -0.00019 -0.00032 -0.00051 1.88439 A31 1.94115 0.00524 0.00084 0.01621 0.01705 1.95820 A32 1.90112 0.00555 0.00052 0.01878 0.01929 1.92041 A33 1.76582 0.00409 0.00031 0.02275 0.02306 1.78888 D1 -0.98736 0.00006 -0.00029 0.01231 0.01202 -0.97534 D2 1.21329 -0.00002 0.00027 0.00794 0.00821 1.22150 D3 -3.01067 0.00023 0.00037 0.01322 0.01359 -2.99708 D4 -3.09383 0.00001 -0.00043 0.01212 0.01170 -3.08213 D5 -0.89318 -0.00007 0.00014 0.00775 0.00789 -0.88529 D6 1.16605 0.00018 0.00023 0.01303 0.01326 1.17931 D7 1.08847 0.00003 -0.00034 0.01202 0.01169 1.10016 D8 -2.99407 -0.00005 0.00023 0.00765 0.00788 -2.98619 D9 -0.93484 0.00020 0.00032 0.01293 0.01325 -0.92159 D10 0.97816 0.00025 -0.00089 -0.00122 -0.00212 0.97604 D11 -1.16816 0.00028 -0.00127 0.00124 -0.00003 -1.16818 D12 3.05969 -0.00050 -0.00148 -0.01014 -0.01161 3.04807 D13 -3.08901 0.00033 -0.00038 -0.00370 -0.00408 -3.09309 D14 1.04787 0.00035 -0.00076 -0.00123 -0.00199 1.04587 D15 -1.00748 -0.00043 -0.00097 -0.01261 -0.01358 -1.02106 D16 -1.10995 0.00001 -0.00099 -0.00653 -0.00752 -1.11747 D17 3.02692 0.00004 -0.00137 -0.00406 -0.00544 3.02149 D18 0.97158 -0.00074 -0.00158 -0.01544 -0.01702 0.95456 D19 1.28654 -0.00031 0.00020 -0.00805 -0.00785 1.27869 D20 -0.80566 -0.00014 0.00054 -0.00772 -0.00718 -0.81285 D21 -2.83870 0.00038 0.00076 -0.00311 -0.00235 -2.84105 D22 0.91300 0.00010 0.00008 0.01199 0.01204 0.92505 D23 -1.10936 0.00008 0.00025 0.01176 0.01200 -1.09736 D24 3.03984 0.00006 0.00022 0.01350 0.01371 3.05355 D25 -1.23061 0.00004 -0.00031 0.01577 0.01545 -1.21516 D26 3.03021 0.00002 -0.00013 0.01554 0.01541 3.04562 D27 0.89623 0.00000 -0.00017 0.01728 0.01711 0.91334 D28 3.00975 0.00011 0.00025 0.01802 0.01828 3.02804 D29 0.98739 0.00008 0.00043 0.01779 0.01824 1.00563 D30 -1.14659 0.00006 0.00040 0.01953 0.01994 -1.12665 D31 -1.62727 0.00104 0.00099 0.02246 0.02344 -1.60383 D32 0.47482 0.00007 0.00064 0.01291 0.01355 0.48838 D33 2.54337 -0.00036 0.00033 0.01122 0.01155 2.55492 D34 1.02394 -0.00023 0.00006 -0.00552 -0.00546 1.01849 D35 -1.07218 -0.00013 -0.00010 -0.00323 -0.00332 -1.07550 D36 3.12220 -0.00018 -0.00001 -0.00440 -0.00441 3.11779 D37 3.13893 0.00019 0.00030 -0.00014 0.00016 3.13909 D38 1.04281 0.00029 0.00015 0.00215 0.00229 1.04510 D39 -1.04600 0.00024 0.00023 0.00098 0.00121 -1.04480 D40 -1.09120 -0.00013 -0.00015 -0.00274 -0.00289 -1.09409 D41 3.09587 -0.00004 -0.00031 -0.00045 -0.00076 3.09511 D42 1.00706 -0.00008 -0.00022 -0.00162 -0.00185 1.00521 D43 1.43519 0.00110 0.00424 0.12837 0.13261 1.56780 Item Value Threshold Converged? Maximum Force 0.005555 0.000450 NO RMS Force 0.001077 0.000300 NO Maximum Displacement 0.171215 0.001800 NO RMS Displacement 0.027198 0.001200 NO Predicted change in Energy=-3.149156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.522990 -2.741216 0.063929 2 6 0 1.138382 -1.936248 0.457372 3 1 0 0.982981 -1.868801 1.533316 4 1 0 2.179213 -2.182861 0.263912 5 6 0 0.794706 -0.628859 -0.217941 6 1 0 0.888081 -0.698843 -1.300901 7 6 0 -0.571432 -0.056354 0.145588 8 1 0 -0.647783 0.060495 1.228502 9 6 0 -1.710658 -0.924290 -0.372149 10 1 0 -1.556410 -1.948245 -0.034717 11 1 0 -1.661439 -0.939342 -1.462596 12 6 0 -3.074299 -0.432270 0.086894 13 1 0 -3.246258 0.590539 -0.238540 14 1 0 -3.149713 -0.458060 1.173652 15 1 0 -3.865373 -1.059243 -0.319447 16 8 0 1.770444 0.381702 0.190875 17 8 0 2.928435 0.200213 -0.368448 18 8 0 -0.737045 1.225806 -0.445761 19 8 0 -0.306793 2.236333 0.455036 20 1 0 0.625772 2.330458 0.232683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086958 0.000000 3 H 1.769689 1.089198 0.000000 4 H 1.759213 1.087003 1.772284 0.000000 5 C 2.148332 1.511101 2.154020 2.136344 0.000000 6 H 2.483412 2.164566 3.067668 2.513557 1.089228 7 C 2.900501 2.560210 2.761693 3.478805 1.525205 8 H 3.252156 2.787832 2.544500 3.735637 2.155964 9 C 2.912141 3.135154 3.431994 4.137592 2.527431 10 H 2.227653 2.739379 2.985556 3.754877 2.702239 11 H 3.216948 3.538233 4.102723 4.390646 2.770959 12 C 4.274604 4.488416 4.540625 5.540333 3.885971 13 H 5.039772 5.108230 5.203296 6.113914 4.220989 14 H 4.464642 4.591933 4.381632 5.674506 4.186185 15 H 4.715266 5.139080 5.253060 6.175746 4.681011 16 O 3.365244 2.417316 2.736239 2.597962 1.463020 17 O 3.824280 2.907015 3.417940 2.576869 2.294082 18 O 4.193415 3.785691 4.056084 4.541718 2.416184 19 O 5.061372 4.415763 4.436025 5.074054 3.142534 20 H 5.075521 4.303258 4.410557 4.773280 2.998192 6 7 8 9 10 6 H 0.000000 7 C 2.152975 0.000000 8 H 3.055053 1.091872 0.000000 9 C 2.768908 1.522892 2.159071 0.000000 10 H 3.023204 2.140547 2.540937 1.089098 0.000000 11 H 2.565938 2.134019 3.044533 1.091661 1.751500 12 C 4.206839 2.531619 2.726548 1.520632 2.148710 13 H 4.459134 2.778618 3.030715 2.161163 3.056559 14 H 4.741853 2.804606 2.555692 2.162810 2.493877 15 H 4.867080 3.474491 3.742037 2.159580 2.490523 16 O 2.042434 2.382924 2.650974 3.760409 4.067861 17 O 2.416778 3.546707 3.919069 4.773437 4.984083 18 O 2.660183 1.421638 2.041831 2.361409 3.303772 19 O 3.623023 2.328563 2.334266 3.555926 4.394552 20 H 3.405488 2.671658 2.786814 4.051926 4.810480 11 12 13 14 15 11 H 0.000000 12 C 2.157363 0.000000 13 H 2.520020 1.087021 0.000000 14 H 3.065354 1.089677 1.761581 0.000000 15 H 2.485657 1.088121 1.763982 1.761514 0.000000 16 O 4.031989 4.913745 5.039376 5.087140 5.839450 17 O 4.854141 6.053113 6.188382 6.305178 6.909736 18 O 2.564434 2.914736 2.596662 3.358402 3.876059 19 O 3.949340 3.862131 3.439497 3.982255 4.911633 20 H 4.335538 4.620004 4.271064 4.787018 5.653786 16 17 18 19 20 16 O 0.000000 17 O 1.298739 0.000000 18 O 2.721271 3.807041 0.000000 19 O 2.797203 3.910320 1.420464 0.000000 20 H 2.260458 3.193988 1.880907 0.963316 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 0.530875 -2.734373 0.059457 2 6 0 1.145789 -1.928062 0.450892 3 1 0 0.992708 -1.860052 1.527132 4 1 0 2.186597 -2.173059 0.255264 5 6 0 0.798370 -0.621776 -0.224641 6 1 0 0.889414 -0.692433 -1.307755 7 6 0 -0.567912 -0.051308 0.141543 8 1 0 -0.642011 0.066242 1.224537 9 6 0 -1.706832 -0.921570 -0.372951 10 1 0 -1.550084 -1.945002 -0.035088 11 1 0 -1.660054 -0.937375 -1.463496 12 6 0 -3.070263 -0.431509 0.088801 13 1 0 -3.244693 0.590757 -0.237024 14 1 0 -3.143175 -0.456593 1.175746 15 1 0 -3.861190 -1.060134 -0.315269 16 8 0 1.773314 0.390750 0.181194 17 8 0 2.930343 0.210795 -0.380609 18 8 0 -0.737037 1.230115 -0.450409 19 8 0 -0.306462 2.242061 0.448640 20 1 0 0.625436 2.337595 0.224105 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2887109 1.1360015 0.8175244 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 504.6104354847 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 = 504.5985014050 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000315 -0.000436 0.002213 Ang= -0.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -497.862430670 A.U. after 16 cycles NFock= 16 Conv=0.69D-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 -0.000391092 -0.000665708 -0.000246017 2 6 -0.000131697 -0.000282164 -0.000098195 3 1 -0.000068204 -0.000066357 0.000743278 4 1 0.000706814 -0.000218111 -0.000053546 5 6 0.001063586 0.000592858 0.000275772 6 1 -0.000105109 -0.000328122 -0.000947230 7 6 0.000884602 0.000912228 0.000674477 8 1 0.000001185 -0.000077982 0.000967641 9 6 0.000106492 0.000652329 -0.000339446 10 1 0.000426843 -0.000559494 0.000301165 11 1 -0.000056209 -0.000209991 -0.000846030 12 6 -0.000078185 0.000086611 -0.000015294 13 1 -0.000262215 0.000654352 -0.000149221 14 1 -0.000173954 0.000037364 0.000789543 15 1 -0.000560945 -0.000416384 -0.000244501 16 8 -0.000798569 0.000364256 0.000702500 17 8 0.001137802 -0.000449979 -0.000674130 18 8 -0.000602042 0.000908307 -0.001027951 19 8 -0.002300455 -0.000023095 0.000391461 20 1 0.001201354 -0.000910916 -0.000204275 ------------------------------------------------------------------- Cartesian Forces: Max 0.002300455 RMS 0.000636640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001733059 RMS 0.000572321 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= -1.27D-04 DEPred=-3.15D-04 R= 4.03D-01 Trust test= 4.03D-01 RLast= 1.57D-01 DXMaxT set to 4.28D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.00294 0.00332 0.00462 0.00604 Eigenvalues --- 0.00866 0.01395 0.03527 0.03721 0.04150 Eigenvalues --- 0.04805 0.04876 0.05023 0.05527 0.05554 Eigenvalues --- 0.05641 0.05797 0.07456 0.07891 0.08308 Eigenvalues --- 0.12212 0.15372 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16038 0.16850 0.17441 Eigenvalues --- 0.19265 0.19798 0.21922 0.23786 0.25198 Eigenvalues --- 0.28914 0.29126 0.29558 0.30455 0.33853 Eigenvalues --- 0.34003 0.34020 0.34087 0.34133 0.34187 Eigenvalues --- 0.34283 0.34336 0.34371 0.34522 0.36367 Eigenvalues --- 0.37313 0.40450 0.52131 0.57691 RFO step: Lambda=-1.31825153D-04 EMin= 2.67742273D-03 Quartic linear search produced a step of -0.36966. Iteration 1 RMS(Cart)= 0.02047517 RMS(Int)= 0.00114711 Iteration 2 RMS(Cart)= 0.00117180 RMS(Int)= 0.00000364 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000320 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05405 0.00080 0.00111 -0.00005 0.00106 2.05511 R2 2.05829 0.00074 0.00065 0.00057 0.00122 2.05951 R3 2.05414 0.00074 0.00077 0.00037 0.00114 2.05528 R4 2.85557 0.00125 -0.00017 0.00338 0.00321 2.85878 R5 2.05834 0.00095 0.00048 0.00115 0.00163 2.05997 R6 2.88222 0.00173 -0.00037 0.00492 0.00454 2.88676 R7 2.76471 0.00017 0.00288 -0.00352 -0.00064 2.76406 R8 2.06334 0.00095 0.00038 0.00132 0.00170 2.06504 R9 2.87785 0.00048 -0.00059 0.00263 0.00204 2.87988 R10 2.68651 0.00052 0.00176 -0.00137 0.00039 2.68690 R11 2.05810 0.00068 0.00111 -0.00027 0.00084 2.05894 R12 2.06294 0.00085 0.00066 0.00076 0.00142 2.06436 R13 2.87358 0.00120 0.00054 0.00220 0.00274 2.87632 R14 2.05417 0.00070 0.00068 0.00045 0.00113 2.05530 R15 2.05919 0.00080 0.00077 0.00051 0.00128 2.06047 R16 2.05625 0.00074 0.00083 0.00031 0.00115 2.05740 R17 2.45426 0.00137 0.00420 -0.00443 -0.00023 2.45404 R18 2.68429 -0.00088 0.00467 -0.00766 -0.00299 2.68130 R19 1.82040 0.00112 0.00164 -0.00072 0.00092 1.82132 A1 1.89932 -0.00011 0.00012 -0.00059 -0.00047 1.89885 A2 1.88565 -0.00009 0.00071 -0.00159 -0.00087 1.88477 A3 1.92859 0.00011 -0.00068 0.00164 0.00096 1.92954 A4 1.90337 -0.00012 0.00014 -0.00086 -0.00072 1.90264 A5 1.93418 0.00013 0.00028 0.00018 0.00046 1.93464 A6 1.91190 0.00007 -0.00054 0.00112 0.00058 1.91248 A7 1.94899 0.00000 0.00018 -0.00264 -0.00246 1.94653 A8 2.00640 -0.00034 -0.00102 0.00098 -0.00005 2.00635 A9 1.89764 -0.00019 -0.00077 0.00161 0.00085 1.89849 A10 1.91546 -0.00005 0.00152 -0.00370 -0.00218 1.91328 A11 1.83903 -0.00005 0.00077 -0.00067 0.00011 1.83914 A12 1.84575 0.00069 -0.00063 0.00481 0.00418 1.84993 A13 1.91686 0.00003 0.00190 -0.00185 0.00005 1.91690 A14 1.95529 -0.00063 -0.00274 0.00195 -0.00078 1.95451 A15 1.92169 0.00121 0.00064 0.00372 0.00438 1.92607 A16 1.92395 0.00023 0.00103 -0.00290 -0.00188 1.92208 A17 1.88377 -0.00003 0.00157 -0.00093 0.00064 1.88441 A18 1.86027 -0.00081 -0.00238 0.00000 -0.00238 1.85789 A19 1.90134 -0.00041 -0.00179 0.00006 -0.00173 1.89961 A20 1.88991 0.00014 0.00084 0.00032 0.00116 1.89107 A21 1.96470 0.00026 -0.00049 0.00182 0.00133 1.96603 A22 1.86516 0.00001 0.00041 -0.00120 -0.00079 1.86437 A23 1.91526 0.00013 0.00076 -0.00109 -0.00033 1.91493 A24 1.92456 -0.00014 0.00029 -0.00004 0.00024 1.92481 A25 1.93471 0.00020 0.00002 0.00088 0.00090 1.93561 A26 1.93422 0.00014 0.00042 0.00000 0.00043 1.93464 A27 1.93134 -0.00002 -0.00140 0.00206 0.00067 1.93201 A28 1.88589 -0.00015 0.00040 -0.00110 -0.00071 1.88518 A29 1.89163 -0.00010 0.00042 -0.00115 -0.00073 1.89090 A30 1.88439 -0.00009 0.00019 -0.00084 -0.00065 1.88374 A31 1.95820 -0.00068 -0.00630 0.00879 0.00249 1.96069 A32 1.92041 -0.00172 -0.00713 0.00745 0.00032 1.92073 A33 1.78888 -0.00122 -0.00852 0.00909 0.00056 1.78945 D1 -0.97534 0.00008 -0.00444 0.00964 0.00520 -0.97014 D2 1.22150 -0.00027 -0.00304 0.00308 0.00005 1.22155 D3 -2.99708 0.00025 -0.00502 0.01098 0.00595 -2.99113 D4 -3.08213 0.00006 -0.00432 0.00917 0.00485 -3.07729 D5 -0.88529 -0.00029 -0.00291 0.00261 -0.00030 -0.88560 D6 1.17931 0.00023 -0.00490 0.01050 0.00560 1.18491 D7 1.10016 0.00008 -0.00432 0.00939 0.00507 1.10523 D8 -2.98619 -0.00027 -0.00291 0.00283 -0.00008 -2.98627 D9 -0.92159 0.00025 -0.00490 0.01073 0.00583 -0.91576 D10 0.97604 -0.00013 0.00078 0.00461 0.00539 0.98143 D11 -1.16818 -0.00002 0.00001 0.00829 0.00830 -1.15988 D12 3.04807 0.00059 0.00429 0.00461 0.00890 3.05697 D13 -3.09309 -0.00044 0.00151 -0.00135 0.00017 -3.09292 D14 1.04587 -0.00033 0.00074 0.00234 0.00308 1.04895 D15 -1.02106 0.00028 0.00502 -0.00135 0.00367 -1.01738 D16 -1.11747 -0.00017 0.00278 -0.00136 0.00142 -1.11605 D17 3.02149 -0.00006 0.00201 0.00232 0.00433 3.02582 D18 0.95456 0.00056 0.00629 -0.00136 0.00493 0.95949 D19 1.27869 -0.00005 0.00290 -0.00990 -0.00700 1.27169 D20 -0.81285 0.00007 0.00266 -0.00726 -0.00461 -0.81745 D21 -2.84105 -0.00016 0.00087 -0.00492 -0.00405 -2.84510 D22 0.92505 -0.00035 -0.00445 0.00354 -0.00091 0.92414 D23 -1.09736 -0.00021 -0.00444 0.00476 0.00033 -1.09703 D24 3.05355 -0.00030 -0.00507 0.00340 -0.00166 3.05189 D25 -1.21516 -0.00011 -0.00571 0.00663 0.00092 -1.21424 D26 3.04562 0.00002 -0.00570 0.00785 0.00216 3.04777 D27 0.91334 -0.00006 -0.00633 0.00649 0.00017 0.91351 D28 3.02804 0.00026 -0.00676 0.00924 0.00248 3.03051 D29 1.00563 0.00039 -0.00674 0.01046 0.00371 1.00934 D30 -1.12665 0.00030 -0.00737 0.00910 0.00172 -1.12493 D31 -1.60383 -0.00107 -0.00867 -0.02076 -0.02943 -1.63325 D32 0.48838 -0.00035 -0.00501 -0.02140 -0.02641 0.46197 D33 2.55492 -0.00052 -0.00427 -0.02527 -0.02954 2.52538 D34 1.01849 0.00019 0.00202 0.00056 0.00258 1.02106 D35 -1.07550 0.00016 0.00123 0.00136 0.00259 -1.07291 D36 3.11779 0.00018 0.00163 0.00106 0.00269 3.12048 D37 3.13909 -0.00007 -0.00006 0.00109 0.00103 3.14012 D38 1.04510 -0.00010 -0.00085 0.00189 0.00105 1.04615 D39 -1.04480 -0.00007 -0.00045 0.00159 0.00115 -1.04365 D40 -1.09409 -0.00006 0.00107 -0.00106 0.00001 -1.09408 D41 3.09511 -0.00009 0.00028 -0.00026 0.00002 3.09513 D42 1.00521 -0.00007 0.00068 -0.00055 0.00013 1.00534 D43 1.56780 -0.00138 -0.04902 -0.05475 -0.10377 1.46402 Item Value Threshold Converged? Maximum Force 0.001733 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.137536 0.001800 NO RMS Displacement 0.020998 0.001200 NO Predicted change in Energy=-1.253580D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.522560 -2.740439 0.064666 2 6 0 1.139566 -1.935125 0.456414 3 1 0 0.983291 -1.864755 1.532698 4 1 0 2.180426 -2.185952 0.265150 5 6 0 0.800176 -0.627056 -0.223536 6 1 0 0.890589 -0.704235 -1.307126 7 6 0 -0.566945 -0.048808 0.137297 8 1 0 -0.642418 0.076319 1.220253 9 6 0 -1.707894 -0.922258 -0.370447 10 1 0 -1.551239 -1.942881 -0.022751 11 1 0 -1.661019 -0.949297 -1.461520 12 6 0 -3.072803 -0.427741 0.086954 13 1 0 -3.248804 0.591594 -0.249039 14 1 0 -3.145980 -0.441569 1.174763 15 1 0 -3.864400 -1.060895 -0.310308 16 8 0 1.782221 0.380295 0.176792 17 8 0 2.940454 0.188452 -0.378281 18 8 0 -0.738535 1.227795 -0.464769 19 8 0 -0.344579 2.248570 0.438584 20 1 0 0.609134 2.288899 0.305464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087517 0.000000 3 H 1.770372 1.089845 0.000000 4 H 1.759594 1.087605 1.772845 0.000000 5 C 2.150935 1.512800 2.156337 2.138706 0.000000 6 H 2.482616 2.164983 3.069202 2.516191 1.090091 7 C 2.904681 2.563632 2.765509 3.483071 1.527610 8 H 3.259859 2.793712 2.551140 3.741462 2.158782 9 C 2.910332 3.133310 3.428227 4.137625 2.529653 10 H 2.223597 2.733146 2.974788 3.750639 2.702011 11 H 3.210210 3.534629 4.098265 4.389465 2.773793 12 C 4.275009 4.489183 4.539502 5.542515 3.890514 13 H 5.042226 5.112706 5.207577 6.120106 4.228475 14 H 4.469374 4.594849 4.382288 5.678104 4.190679 15 H 4.712419 5.137297 5.248140 6.175503 4.685512 16 O 3.367239 2.419166 2.741718 2.598461 1.462679 17 O 3.823717 2.906801 3.420232 2.574770 2.295601 18 O 4.197326 3.792085 4.064287 4.550471 2.422044 19 O 5.077594 4.439179 4.458673 5.105949 3.165137 20 H 5.035843 4.259874 4.347290 4.742876 2.969702 6 7 8 9 10 6 H 0.000000 7 C 2.154146 0.000000 8 H 3.057289 1.092771 0.000000 9 C 2.770743 1.523969 2.159334 0.000000 10 H 3.024299 2.140551 2.539327 1.089543 0.000000 11 H 2.567994 2.136373 3.046530 1.092414 1.751947 12 C 4.210508 2.534846 2.728592 1.522083 2.150080 13 H 4.464671 2.784194 3.036046 2.163537 3.058839 14 H 4.745803 2.807493 2.556971 2.164908 2.496232 15 H 4.871424 3.478200 3.743934 2.161794 2.492249 16 O 2.042847 2.388362 2.657082 3.765238 4.068036 17 O 2.421071 3.553021 3.924902 4.779213 4.984404 18 O 2.663897 1.421845 2.043144 2.360357 3.302886 19 O 3.645847 2.327696 2.327744 3.545041 4.386014 20 H 3.411526 2.622274 2.701617 4.017089 4.762656 11 12 13 14 15 11 H 0.000000 12 C 2.159381 0.000000 13 H 2.522998 1.087617 0.000000 14 H 3.068042 1.090355 1.762161 0.000000 15 H 2.488500 1.088728 1.764492 1.762138 0.000000 16 O 4.038290 4.922626 5.053433 5.094955 5.847959 17 O 4.862245 6.062622 6.203719 6.312966 6.918925 18 O 2.565973 2.914447 2.598603 3.357177 3.877240 19 O 3.945854 3.837901 3.413637 3.953057 4.889022 20 H 4.331482 4.580888 4.251118 4.723560 5.622526 16 17 18 19 20 16 O 0.000000 17 O 1.298620 0.000000 18 O 2.735703 3.823960 0.000000 19 O 2.842933 3.962676 1.418883 0.000000 20 H 2.243983 3.211610 1.880269 0.963803 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 0.559335 -2.729332 0.060418 2 6 0 1.166628 -1.917340 0.453557 3 1 0 1.009837 -1.850963 1.530021 4 1 0 2.210401 -2.155127 0.261514 5 6 0 0.811158 -0.612175 -0.223752 6 1 0 0.902172 -0.686146 -1.307515 7 6 0 -0.562780 -0.051288 0.138589 8 1 0 -0.639437 0.070811 1.221808 9 6 0 -1.693184 -0.937553 -0.370531 10 1 0 -1.524030 -1.956870 -0.024864 11 1 0 -1.646316 -0.961903 -1.461668 12 6 0 -3.063862 -0.460550 0.088215 13 1 0 -3.252341 0.557221 -0.245746 14 1 0 -3.136534 -0.477378 1.176015 15 1 0 -3.847827 -1.102506 -0.310055 16 8 0 1.781010 0.406258 0.178258 17 8 0 2.941319 0.229583 -0.377514 18 8 0 -0.750055 1.224302 -0.460945 19 8 0 -0.368259 2.248034 0.444281 20 1 0 0.584853 2.300210 0.310971 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2839388 1.1304598 0.8142431 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 504.0044375182 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 503.9924853758 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000646 0.000733 -0.005535 Ang= 0.64 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) = -497.862505329 A.U. after 15 cycles NFock= 15 Conv=0.82D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 -0.000223594 -0.000241721 -0.000166576 2 6 -0.000248794 0.000047503 0.000082554 3 1 -0.000048173 -0.000047693 0.000349522 4 1 0.000327341 0.000027563 -0.000063172 5 6 0.000439250 -0.000147831 -0.000795224 6 1 -0.000053251 -0.000184789 -0.000407795 7 6 -0.000209038 0.000136083 0.000702126 8 1 0.000053996 -0.000015905 0.000372169 9 6 0.000075694 -0.000096837 -0.000162521 10 1 0.000139630 -0.000397435 0.000167739 11 1 -0.000033325 -0.000040851 -0.000324223 12 6 0.000244381 0.000182307 0.000057184 13 1 -0.000065427 0.000289994 -0.000083716 14 1 -0.000055213 0.000013669 0.000358588 15 1 -0.000141095 -0.000274201 -0.000170456 16 8 -0.001867071 0.001251540 0.001262782 17 8 0.000848219 -0.000437432 -0.000633684 18 8 0.000463686 0.000030411 -0.000921220 19 8 -0.001002996 -0.000033484 0.001053047 20 1 0.001355779 -0.000060892 -0.000677124 ------------------------------------------------------------------- Cartesian Forces: Max 0.001867071 RMS 0.000523386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001432989 RMS 0.000402689 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= -7.47D-05 DEPred=-1.25D-04 R= 5.96D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 7.1946D-01 3.5391D-01 Trust test= 5.96D-01 RLast= 1.18D-01 DXMaxT set to 4.28D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00266 0.00297 0.00332 0.00457 0.00603 Eigenvalues --- 0.00848 0.01886 0.03506 0.03851 0.04160 Eigenvalues --- 0.04799 0.04987 0.05107 0.05522 0.05549 Eigenvalues --- 0.05633 0.05790 0.07665 0.08009 0.08323 Eigenvalues --- 0.12210 0.15896 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16006 0.16343 0.17052 0.18701 Eigenvalues --- 0.19525 0.20915 0.22069 0.24739 0.25646 Eigenvalues --- 0.28879 0.29185 0.30055 0.30273 0.33846 Eigenvalues --- 0.34004 0.34020 0.34085 0.34135 0.34202 Eigenvalues --- 0.34294 0.34336 0.34372 0.34968 0.35152 Eigenvalues --- 0.37131 0.40367 0.52759 0.58095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.02586747D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69498 0.30502 Iteration 1 RMS(Cart)= 0.00936362 RMS(Int)= 0.00007643 Iteration 2 RMS(Cart)= 0.00007454 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05511 0.00037 -0.00032 0.00132 0.00100 2.05611 R2 2.05951 0.00035 -0.00037 0.00128 0.00091 2.06042 R3 2.05528 0.00032 -0.00035 0.00122 0.00087 2.05615 R4 2.85878 0.00023 -0.00098 0.00194 0.00096 2.85974 R5 2.05997 0.00041 -0.00050 0.00149 0.00099 2.06097 R6 2.88676 -0.00075 -0.00139 0.00080 -0.00059 2.88618 R7 2.76406 0.00005 0.00020 0.00064 0.00084 2.76490 R8 2.06504 0.00036 -0.00052 0.00143 0.00091 2.06595 R9 2.87988 0.00011 -0.00062 0.00118 0.00056 2.88044 R10 2.68690 0.00007 -0.00012 0.00085 0.00073 2.68762 R11 2.05894 0.00045 -0.00026 0.00135 0.00110 2.06003 R12 2.06436 0.00032 -0.00043 0.00134 0.00090 2.06527 R13 2.87632 0.00013 -0.00084 0.00172 0.00089 2.87721 R14 2.05530 0.00031 -0.00034 0.00118 0.00083 2.05613 R15 2.06047 0.00036 -0.00039 0.00136 0.00097 2.06144 R16 2.05740 0.00032 -0.00035 0.00126 0.00091 2.05831 R17 2.45404 0.00109 0.00007 0.00199 0.00206 2.45609 R18 2.68130 0.00027 0.00091 0.00043 0.00134 2.68264 R19 1.82132 0.00143 -0.00028 0.00233 0.00205 1.82337 A1 1.89885 -0.00002 0.00014 -0.00016 -0.00002 1.89883 A2 1.88477 0.00009 0.00027 -0.00008 0.00019 1.88496 A3 1.92954 -0.00006 -0.00029 0.00011 -0.00018 1.92937 A4 1.90264 0.00000 0.00022 -0.00033 -0.00011 1.90254 A5 1.93464 0.00013 -0.00014 0.00076 0.00062 1.93526 A6 1.91248 -0.00014 -0.00018 -0.00033 -0.00051 1.91197 A7 1.94653 -0.00030 0.00075 -0.00030 0.00045 1.94698 A8 2.00635 0.00027 0.00001 -0.00026 -0.00025 2.00610 A9 1.89849 0.00072 -0.00026 0.00131 0.00104 1.89953 A10 1.91328 0.00026 0.00067 0.00065 0.00132 1.91460 A11 1.83914 0.00028 -0.00003 0.00211 0.00208 1.84122 A12 1.84993 -0.00128 -0.00128 -0.00343 -0.00470 1.84523 A13 1.91690 -0.00001 -0.00001 -0.00045 -0.00046 1.91644 A14 1.95451 0.00033 0.00024 -0.00005 0.00018 1.95469 A15 1.92607 -0.00101 -0.00134 -0.00169 -0.00303 1.92304 A16 1.92208 -0.00013 0.00057 0.00048 0.00106 1.92313 A17 1.88441 0.00018 -0.00019 0.00122 0.00103 1.88543 A18 1.85789 0.00065 0.00073 0.00056 0.00129 1.85918 A19 1.89961 -0.00001 0.00053 -0.00149 -0.00096 1.89865 A20 1.89107 0.00013 -0.00035 0.00122 0.00086 1.89193 A21 1.96603 -0.00023 -0.00041 -0.00003 -0.00044 1.96559 A22 1.86437 -0.00003 0.00024 -0.00019 0.00005 1.86442 A23 1.91493 0.00012 0.00010 0.00019 0.00029 1.91522 A24 1.92481 0.00003 -0.00007 0.00028 0.00021 1.92501 A25 1.93561 0.00006 -0.00027 0.00064 0.00037 1.93598 A26 1.93464 0.00008 -0.00013 0.00060 0.00047 1.93511 A27 1.93201 -0.00022 -0.00020 -0.00077 -0.00097 1.93104 A28 1.88518 -0.00004 0.00022 -0.00019 0.00002 1.88520 A29 1.89090 0.00007 0.00022 -0.00011 0.00011 1.89101 A30 1.88374 0.00005 0.00020 -0.00019 0.00000 1.88375 A31 1.96069 -0.00085 -0.00076 -0.00181 -0.00257 1.95812 A32 1.92073 -0.00106 -0.00010 -0.00340 -0.00350 1.91723 A33 1.78945 -0.00076 -0.00017 -0.00387 -0.00404 1.78541 D1 -0.97014 0.00013 -0.00159 0.00414 0.00256 -0.96758 D2 1.22155 0.00045 -0.00002 0.00457 0.00455 1.22610 D3 -2.99113 -0.00048 -0.00182 0.00096 -0.00085 -2.99198 D4 -3.07729 0.00010 -0.00148 0.00377 0.00229 -3.07499 D5 -0.88560 0.00043 0.00009 0.00419 0.00429 -0.88131 D6 1.18491 -0.00051 -0.00171 0.00059 -0.00112 1.18379 D7 1.10523 0.00010 -0.00155 0.00391 0.00236 1.10759 D8 -2.98627 0.00043 0.00002 0.00433 0.00436 -2.98191 D9 -0.91576 -0.00051 -0.00178 0.00073 -0.00105 -0.91681 D10 0.98143 0.00022 -0.00164 0.00538 0.00374 0.98517 D11 -1.15988 0.00016 -0.00253 0.00512 0.00259 -1.15729 D12 3.05697 -0.00019 -0.00271 0.00556 0.00285 3.05982 D13 -3.09292 0.00025 -0.00005 0.00532 0.00527 -3.08765 D14 1.04895 0.00020 -0.00094 0.00506 0.00412 1.05307 D15 -1.01738 -0.00016 -0.00112 0.00550 0.00438 -1.01300 D16 -1.11605 0.00005 -0.00043 0.00631 0.00588 -1.11017 D17 3.02582 -0.00001 -0.00132 0.00605 0.00473 3.03055 D18 0.95949 -0.00036 -0.00150 0.00650 0.00499 0.96448 D19 1.27169 0.00007 0.00213 -0.00078 0.00135 1.27304 D20 -0.81745 -0.00010 0.00141 -0.00226 -0.00085 -0.81831 D21 -2.84510 0.00004 0.00124 -0.00242 -0.00118 -2.84629 D22 0.92414 0.00026 0.00028 0.00043 0.00070 0.92484 D23 -1.09703 0.00023 -0.00010 0.00078 0.00068 -1.09635 D24 3.05189 0.00025 0.00051 -0.00040 0.00011 3.05199 D25 -1.21424 0.00014 -0.00028 0.00070 0.00042 -1.21382 D26 3.04777 0.00012 -0.00066 0.00105 0.00040 3.04817 D27 0.91351 0.00013 -0.00005 -0.00013 -0.00018 0.91333 D28 3.03051 -0.00037 -0.00076 -0.00132 -0.00207 3.02844 D29 1.00934 -0.00040 -0.00113 -0.00096 -0.00209 1.00725 D30 -1.12493 -0.00038 -0.00053 -0.00214 -0.00267 -1.12760 D31 -1.63325 0.00070 0.00898 0.00592 0.01490 -1.61836 D32 0.46197 0.00020 0.00806 0.00513 0.01318 0.47515 D33 2.52538 0.00049 0.00901 0.00661 0.01562 2.54100 D34 1.02106 0.00007 -0.00079 0.00253 0.00174 1.02280 D35 -1.07291 0.00002 -0.00079 0.00195 0.00116 -1.07175 D36 3.12048 0.00005 -0.00082 0.00230 0.00148 3.12196 D37 3.14012 -0.00002 -0.00031 0.00074 0.00043 3.14055 D38 1.04615 -0.00006 -0.00032 0.00016 -0.00016 1.04599 D39 -1.04365 -0.00004 -0.00035 0.00052 0.00017 -1.04348 D40 -1.09408 0.00003 0.00000 0.00079 0.00079 -1.09329 D41 3.09513 -0.00002 -0.00001 0.00021 0.00021 3.09534 D42 1.00534 0.00001 -0.00004 0.00057 0.00053 1.00587 D43 1.46402 0.00048 0.03165 -0.01402 0.01763 1.48166 Item Value Threshold Converged? Maximum Force 0.001433 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.051436 0.001800 NO RMS Displacement 0.009352 0.001200 NO Predicted change in Energy=-3.615059D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.524587 -2.740697 0.054659 2 6 0 1.137875 -1.935356 0.453597 3 1 0 0.976359 -1.870959 1.529967 4 1 0 2.180789 -2.182318 0.265902 5 6 0 0.798384 -0.624566 -0.222184 6 1 0 0.891905 -0.696735 -1.306385 7 6 0 -0.569260 -0.048833 0.139373 8 1 0 -0.644054 0.075603 1.222942 9 6 0 -1.709405 -0.923112 -0.369638 10 1 0 -1.550901 -1.944139 -0.022148 11 1 0 -1.662891 -0.949674 -1.461217 12 6 0 -3.075020 -0.430168 0.088915 13 1 0 -3.253101 0.589258 -0.247134 14 1 0 -3.148000 -0.444217 1.177246 15 1 0 -3.865736 -1.065203 -0.308418 16 8 0 1.774642 0.385091 0.187986 17 8 0 2.935996 0.198109 -0.364766 18 8 0 -0.738858 1.228286 -0.463071 19 8 0 -0.325150 2.244782 0.437387 20 1 0 0.625639 2.285765 0.278245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088047 0.000000 3 H 1.771179 1.090325 0.000000 4 H 1.760515 1.088066 1.773544 0.000000 5 C 2.151654 1.513309 2.157592 2.139127 0.000000 6 H 2.482970 2.166153 3.070965 2.517988 1.090617 7 C 2.906855 2.563594 2.764567 3.482892 1.527298 8 H 3.265295 2.794838 2.551295 3.740838 2.158530 9 C 2.911076 3.131989 3.423484 4.138009 2.529798 10 H 2.224423 2.730555 2.966726 3.750362 2.701931 11 H 3.207912 3.533040 4.094092 4.390470 2.774666 12 C 4.277486 4.488548 4.534995 5.543002 3.890736 13 H 5.044859 5.113255 5.205678 6.121438 4.229482 14 H 4.474586 4.595203 4.378395 5.678691 4.191047 15 H 4.713178 5.135558 5.241640 6.175617 4.685681 16 O 3.369118 2.420846 2.743707 2.600503 1.463122 17 O 3.824577 2.907684 3.422168 2.575755 2.294888 18 O 4.197281 3.790916 4.064418 4.548403 2.419546 19 O 5.071837 4.428799 4.452750 5.090025 3.151273 20 H 5.032447 4.255702 4.355246 4.731006 2.958090 6 7 8 9 10 6 H 0.000000 7 C 2.155225 0.000000 8 H 3.058295 1.093252 0.000000 9 C 2.774087 1.524266 2.160721 0.000000 10 H 3.028627 2.140536 2.540075 1.090123 0.000000 11 H 2.571952 2.137623 3.048595 1.092892 1.752832 12 C 4.213599 2.535112 2.729728 1.522553 2.151135 13 H 4.467311 2.785597 3.038436 2.164548 3.060425 14 H 4.749003 2.807742 2.557743 2.166044 2.497807 15 H 4.875126 3.478546 3.745095 2.161874 2.492577 16 O 2.045169 2.384225 2.648963 3.763100 4.065551 17 O 2.421921 3.549923 3.918237 4.778798 4.983860 18 O 2.660127 1.422230 2.044580 2.362034 3.304257 19 O 3.629668 2.325741 2.328977 3.550071 4.388701 20 H 3.387811 2.626294 2.718343 4.021079 4.766514 11 12 13 14 15 11 H 0.000000 12 C 2.160301 0.000000 13 H 2.524099 1.088058 0.000000 14 H 3.069613 1.090866 1.762945 0.000000 15 H 2.488939 1.089208 1.765309 1.762942 0.000000 16 O 4.039567 4.918707 5.050664 5.089085 5.844966 17 O 4.865118 6.060765 6.202561 6.309152 6.918287 18 O 2.567809 2.917672 2.603153 3.360339 3.880899 19 O 3.949531 3.852087 3.432525 3.968197 4.903873 20 H 4.327952 4.594237 4.266004 4.743560 5.634324 16 17 18 19 20 16 O 0.000000 17 O 1.299708 0.000000 18 O 2.729933 3.817786 0.000000 19 O 2.815986 3.932861 1.419592 0.000000 20 H 2.222817 3.179548 1.878740 0.964886 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 0.543492 -2.734179 0.045992 2 6 0 1.153163 -1.926307 0.445355 3 1 0 0.993687 -1.865186 1.522221 4 1 0 2.197018 -2.167025 0.254804 5 6 0 0.804856 -0.615947 -0.226765 6 1 0 0.896365 -0.685202 -1.311327 7 6 0 -0.565171 -0.048661 0.139096 8 1 0 -0.638245 0.072966 1.223101 9 6 0 -1.701549 -0.928171 -0.369326 10 1 0 -1.536576 -1.949061 -0.024453 11 1 0 -1.657319 -0.952067 -1.461061 12 6 0 -3.068869 -0.443876 0.093341 13 1 0 -3.253386 0.575277 -0.240052 14 1 0 -3.139347 -0.460732 1.181798 15 1 0 -3.856912 -1.082440 -0.303646 16 8 0 1.776375 0.398241 0.183481 17 8 0 2.937521 0.218969 -0.372255 18 8 0 -0.743236 1.228816 -0.460138 19 8 0 -0.333203 2.245619 0.441653 20 1 0 0.616986 2.292264 0.280497 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2867301 1.1330768 0.8154821 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 504.2120883613 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 = 504.2001397352 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.09D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000503 -0.000379 0.003274 Ang= -0.38 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -497.862541708 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 -0.000025038 0.000032843 -0.000072097 2 6 -0.000023322 0.000053367 0.000012676 3 1 -0.000017184 -0.000013515 0.000013537 4 1 0.000045899 0.000034442 0.000007650 5 6 0.000155537 -0.000145949 -0.000041179 6 1 -0.000022318 -0.000031423 0.000010897 7 6 -0.000200135 -0.000037427 0.000057548 8 1 0.000001202 -0.000020063 0.000011042 9 6 0.000055347 0.000065068 -0.000020955 10 1 0.000031054 -0.000028923 0.000057476 11 1 -0.000029036 -0.000001387 0.000005187 12 6 0.000090408 0.000052803 -0.000012164 13 1 0.000008324 0.000012290 -0.000004640 14 1 0.000016083 0.000003614 0.000010782 15 1 0.000013972 -0.000043074 -0.000025142 16 8 -0.000508588 0.000084463 0.000154098 17 8 0.000399640 -0.000124055 -0.000188887 18 8 -0.000069923 -0.000159821 -0.000143270 19 8 -0.000113898 0.000217478 0.000147718 20 1 0.000191976 0.000049273 0.000019724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508588 RMS 0.000116170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000455029 RMS 0.000077009 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= -3.64D-05 DEPred=-3.62D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 7.1946D-01 1.0970D-01 Trust test= 1.01D+00 RLast= 3.66D-02 DXMaxT set to 4.28D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00265 0.00296 0.00331 0.00444 0.00599 Eigenvalues --- 0.00866 0.01941 0.03503 0.03864 0.04163 Eigenvalues --- 0.04807 0.05001 0.05111 0.05518 0.05551 Eigenvalues --- 0.05631 0.05792 0.07676 0.08073 0.08319 Eigenvalues --- 0.12153 0.15925 0.15956 0.16000 0.16000 Eigenvalues --- 0.16001 0.16026 0.16386 0.17053 0.18613 Eigenvalues --- 0.19368 0.21696 0.22110 0.24386 0.25783 Eigenvalues --- 0.29042 0.29532 0.30332 0.30686 0.33851 Eigenvalues --- 0.33896 0.34019 0.34033 0.34090 0.34136 Eigenvalues --- 0.34279 0.34303 0.34370 0.34382 0.35756 Eigenvalues --- 0.39117 0.40983 0.51454 0.57957 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.08242875D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00075 0.00640 -0.00715 Iteration 1 RMS(Cart)= 0.00275402 RMS(Int)= 0.00000378 Iteration 2 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05611 0.00002 0.00001 0.00012 0.00013 2.05624 R2 2.06042 0.00001 0.00001 0.00011 0.00012 2.06054 R3 2.05615 0.00004 0.00001 0.00017 0.00018 2.05632 R4 2.85974 -0.00012 0.00002 -0.00032 -0.00030 2.85944 R5 2.06097 -0.00001 0.00001 0.00004 0.00006 2.06102 R6 2.88618 0.00007 0.00003 0.00015 0.00018 2.88635 R7 2.76490 -0.00011 0.00000 -0.00026 -0.00026 2.76464 R8 2.06595 0.00001 0.00001 0.00009 0.00010 2.06605 R9 2.88044 -0.00018 0.00001 -0.00056 -0.00055 2.87990 R10 2.68762 0.00009 0.00000 0.00026 0.00027 2.68789 R11 2.06003 0.00005 0.00001 0.00023 0.00024 2.06027 R12 2.06527 -0.00001 0.00001 0.00005 0.00006 2.06532 R13 2.87721 -0.00012 0.00002 -0.00035 -0.00033 2.87688 R14 2.05613 0.00001 0.00001 0.00009 0.00010 2.05623 R15 2.06144 0.00001 0.00001 0.00010 0.00011 2.06155 R16 2.05831 0.00002 0.00001 0.00014 0.00015 2.05845 R17 2.45609 0.00046 0.00000 0.00090 0.00090 2.45699 R18 2.68264 0.00032 -0.00002 0.00095 0.00093 2.68357 R19 1.82337 0.00019 0.00001 0.00053 0.00054 1.82391 A1 1.89883 0.00004 0.00000 0.00026 0.00026 1.89908 A2 1.88496 0.00006 -0.00001 0.00028 0.00027 1.88523 A3 1.92937 -0.00011 0.00001 -0.00074 -0.00074 1.92863 A4 1.90254 0.00000 -0.00001 0.00011 0.00010 1.90264 A5 1.93526 0.00004 0.00000 0.00036 0.00036 1.93563 A6 1.91197 -0.00003 0.00000 -0.00025 -0.00025 1.91172 A7 1.94698 -0.00003 -0.00002 -0.00024 -0.00026 1.94672 A8 2.00610 0.00000 0.00000 -0.00001 -0.00001 2.00609 A9 1.89953 0.00003 0.00001 0.00030 0.00031 1.89984 A10 1.91460 0.00002 -0.00001 0.00030 0.00028 1.91488 A11 1.84122 0.00000 0.00000 0.00027 0.00027 1.84148 A12 1.84523 -0.00003 0.00003 -0.00060 -0.00057 1.84465 A13 1.91644 0.00004 0.00000 0.00020 0.00020 1.91664 A14 1.95469 -0.00012 -0.00001 -0.00062 -0.00062 1.95407 A15 1.92304 0.00004 0.00003 -0.00009 -0.00006 1.92298 A16 1.92313 0.00001 -0.00001 -0.00004 -0.00005 1.92308 A17 1.88543 -0.00002 0.00001 0.00021 0.00022 1.88565 A18 1.85918 0.00004 -0.00002 0.00036 0.00034 1.85952 A19 1.89865 -0.00002 -0.00001 -0.00042 -0.00043 1.89822 A20 1.89193 0.00006 0.00001 0.00049 0.00050 1.89243 A21 1.96559 -0.00007 0.00001 -0.00045 -0.00044 1.96516 A22 1.86442 0.00000 -0.00001 0.00031 0.00031 1.86473 A23 1.91522 0.00004 0.00000 0.00020 0.00019 1.91541 A24 1.92501 -0.00001 0.00000 -0.00010 -0.00010 1.92491 A25 1.93598 0.00000 0.00001 0.00006 0.00007 1.93604 A26 1.93511 -0.00001 0.00000 -0.00002 -0.00002 1.93509 A27 1.93104 -0.00006 0.00000 -0.00049 -0.00048 1.93056 A28 1.88520 0.00001 -0.00001 0.00009 0.00009 1.88529 A29 1.89101 0.00003 -0.00001 0.00021 0.00021 1.89121 A30 1.88375 0.00003 0.00000 0.00017 0.00016 1.88391 A31 1.95812 -0.00011 0.00002 -0.00066 -0.00064 1.95748 A32 1.91723 0.00015 0.00000 0.00035 0.00035 1.91759 A33 1.78541 0.00012 0.00000 0.00045 0.00045 1.78585 D1 -0.96758 0.00002 0.00004 0.00410 0.00414 -0.96344 D2 1.22610 0.00003 0.00000 0.00429 0.00430 1.23040 D3 -2.99198 0.00002 0.00004 0.00374 0.00378 -2.98821 D4 -3.07499 0.00002 0.00004 0.00403 0.00407 -3.07093 D5 -0.88131 0.00003 0.00000 0.00422 0.00422 -0.87709 D6 1.18379 0.00001 0.00004 0.00367 0.00370 1.18749 D7 1.10759 0.00001 0.00004 0.00383 0.00387 1.11146 D8 -2.98191 0.00002 0.00000 0.00402 0.00403 -2.97789 D9 -0.91681 0.00000 0.00004 0.00347 0.00351 -0.91331 D10 0.98517 -0.00001 0.00004 0.00008 0.00012 0.98529 D11 -1.15729 0.00003 0.00006 0.00041 0.00047 -1.15682 D12 3.05982 0.00002 0.00007 0.00041 0.00048 3.06030 D13 -3.08765 -0.00003 0.00001 -0.00001 0.00000 -3.08766 D14 1.05307 0.00001 0.00003 0.00032 0.00035 1.05341 D15 -1.01300 0.00000 0.00003 0.00032 0.00035 -1.01265 D16 -1.11017 -0.00003 0.00001 0.00013 0.00014 -1.11003 D17 3.03055 0.00001 0.00003 0.00046 0.00049 3.03104 D18 0.96448 0.00000 0.00004 0.00046 0.00050 0.96498 D19 1.27304 -0.00003 -0.00005 -0.00425 -0.00430 1.26874 D20 -0.81831 -0.00002 -0.00003 -0.00427 -0.00430 -0.82261 D21 -2.84629 -0.00003 -0.00003 -0.00445 -0.00448 -2.85077 D22 0.92484 0.00001 -0.00001 0.00364 0.00364 0.92848 D23 -1.09635 -0.00001 0.00000 0.00323 0.00324 -1.09311 D24 3.05199 0.00001 -0.00001 0.00331 0.00329 3.05529 D25 -1.21382 0.00002 0.00001 0.00384 0.00385 -1.20997 D26 3.04817 0.00000 0.00002 0.00343 0.00345 3.05162 D27 0.91333 0.00002 0.00000 0.00350 0.00350 0.91683 D28 3.02844 0.00002 0.00002 0.00341 0.00342 3.03186 D29 1.00725 0.00000 0.00002 0.00300 0.00302 1.01027 D30 -1.12760 0.00002 0.00001 0.00307 0.00308 -1.12452 D31 -1.61836 -0.00009 -0.00020 -0.00207 -0.00227 -1.62063 D32 0.47515 -0.00003 -0.00018 -0.00175 -0.00193 0.47322 D33 2.54100 0.00000 -0.00020 -0.00149 -0.00169 2.53931 D34 1.02280 0.00002 0.00002 0.00115 0.00117 1.02397 D35 -1.07175 0.00002 0.00002 0.00101 0.00103 -1.07072 D36 3.12196 0.00002 0.00002 0.00114 0.00116 3.12312 D37 3.14055 -0.00002 0.00001 0.00046 0.00046 3.14101 D38 1.04599 -0.00002 0.00001 0.00032 0.00033 1.04632 D39 -1.04348 -0.00002 0.00001 0.00044 0.00045 -1.04303 D40 -1.09329 0.00001 0.00000 0.00090 0.00090 -1.09239 D41 3.09534 0.00000 0.00000 0.00076 0.00076 3.09610 D42 1.00587 0.00001 0.00000 0.00088 0.00088 1.00675 D43 1.48166 -0.00001 -0.00073 0.00084 0.00012 1.48177 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.009883 0.001800 NO RMS Displacement 0.002754 0.001200 NO Predicted change in Energy=-1.636193D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.527205 -2.741142 0.049806 2 6 0 1.138247 -1.935605 0.451967 3 1 0 0.973814 -1.873227 1.528080 4 1 0 2.182188 -2.180273 0.266456 5 6 0 0.798153 -0.624749 -0.223030 6 1 0 0.890867 -0.696828 -1.307336 7 6 0 -0.569226 -0.049089 0.140041 8 1 0 -0.643138 0.075222 1.223740 9 6 0 -1.709004 -0.923997 -0.367840 10 1 0 -1.551110 -1.944108 -0.017001 11 1 0 -1.661808 -0.953671 -1.459340 12 6 0 -3.074440 -0.428812 0.088248 13 1 0 -3.251977 0.589510 -0.251591 14 1 0 -3.147940 -0.438987 1.176647 15 1 0 -3.864970 -1.065269 -0.307390 16 8 0 1.774092 0.385167 0.186767 17 8 0 2.936749 0.195126 -0.363321 18 8 0 -0.739601 1.228055 -0.462464 19 8 0 -0.327743 2.245569 0.438469 20 1 0 0.623442 2.288024 0.280350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088115 0.000000 3 H 1.771449 1.090389 0.000000 4 H 1.760818 1.088159 1.773736 0.000000 5 C 2.151040 1.513152 2.157763 2.138879 0.000000 6 H 2.480585 2.165851 3.070892 2.518916 1.090647 7 C 2.908170 2.563533 2.763169 3.482557 1.527393 8 H 3.267986 2.795065 2.550217 3.739802 2.158801 9 C 2.911543 3.130858 3.419513 4.137867 2.529102 10 H 2.226909 2.729953 2.961004 3.751485 2.702257 11 H 3.203803 3.529532 4.088614 4.388534 2.772735 12 C 4.280210 4.488813 4.532969 5.543601 3.890020 13 H 5.046415 5.113244 5.204768 6.121292 4.228332 14 H 4.480668 4.597436 4.378288 5.680738 4.191092 15 H 4.714588 5.134811 5.237898 6.175811 4.684644 16 O 3.368574 2.420871 2.745889 2.598918 1.462983 17 O 3.820765 2.905051 3.421782 2.570701 2.294661 18 O 4.197826 3.790942 4.063989 4.548063 2.419690 19 O 5.074375 4.430748 4.454860 5.090916 3.153402 20 H 5.035367 4.258347 4.358393 4.732394 2.961108 6 7 8 9 10 6 H 0.000000 7 C 2.155536 0.000000 8 H 3.058689 1.093307 0.000000 9 C 2.773732 1.523975 2.160472 0.000000 10 H 3.030499 2.140059 2.538020 1.090250 0.000000 11 H 2.570063 2.137761 3.048808 1.092923 1.753158 12 C 4.212261 2.534357 2.730315 1.522379 2.151216 13 H 4.464574 2.785380 3.040911 2.164481 3.060588 14 H 4.748538 2.806482 2.557472 2.165920 2.498009 15 H 4.873769 3.477750 3.745034 2.161434 2.492113 16 O 2.045273 2.383674 2.648468 3.762108 4.064974 17 O 2.423300 3.550335 3.917746 4.778649 4.983687 18 O 2.660340 1.422370 2.044900 2.362207 3.304482 19 O 3.631879 2.326549 2.329491 3.550234 4.388333 20 H 3.391401 2.627592 2.718584 4.022130 4.767393 11 12 13 14 15 11 H 0.000000 12 C 2.160101 0.000000 13 H 2.523629 1.088112 0.000000 14 H 3.069514 1.090925 1.763092 0.000000 15 H 2.488647 1.089287 1.765550 1.763158 0.000000 16 O 4.038263 4.917370 5.049286 5.087779 5.843541 17 O 4.864948 6.060331 6.202287 6.308490 6.917738 18 O 2.569855 2.915470 2.600816 3.356458 3.879602 19 O 3.951777 3.849585 3.430723 3.962986 4.902033 20 H 4.330990 4.592650 4.264597 4.739542 5.633459 16 17 18 19 20 16 O 0.000000 17 O 1.300186 0.000000 18 O 2.729581 3.819990 0.000000 19 O 2.818184 3.937524 1.420085 0.000000 20 H 2.225672 3.185266 1.879679 0.965173 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 0.550028 -2.733584 0.042983 2 6 0 1.156308 -1.924428 0.445086 3 1 0 0.993708 -1.864807 1.521634 4 1 0 2.201530 -2.161564 0.257023 5 6 0 0.805709 -0.614954 -0.227212 6 1 0 0.896643 -0.684760 -1.311817 7 6 0 -0.564866 -0.049346 0.139587 8 1 0 -0.637362 0.072823 1.223626 9 6 0 -1.699610 -0.931382 -0.367235 10 1 0 -1.533904 -1.950898 -0.018272 11 1 0 -1.654502 -0.959091 -1.458875 12 6 0 -3.067487 -0.446373 0.092456 13 1 0 -3.252801 0.571200 -0.245468 14 1 0 -3.138629 -0.458692 1.180990 15 1 0 -3.854411 -1.087710 -0.302493 16 8 0 1.775476 0.401097 0.182073 17 8 0 2.938265 0.219958 -0.370731 18 8 0 -0.745364 1.227487 -0.460625 19 8 0 -0.338686 2.246483 0.440986 20 1 0 0.611848 2.295777 0.280944 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2866238 1.1331494 0.8153678 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 504.1942694469 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 = 504.1823188778 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.09D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000275 0.000058 -0.000647 Ang= 0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -497.862543438 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.000026258 0.000018241 -0.000012614 2 6 -0.000030580 -0.000042649 0.000010317 3 1 -0.000010728 -0.000015093 -0.000030397 4 1 -0.000034280 0.000013967 0.000010296 5 6 0.000105023 0.000041436 0.000083957 6 1 -0.000039304 0.000007378 0.000029009 7 6 -0.000037822 0.000008902 -0.000024900 8 1 0.000022513 -0.000003639 -0.000039343 9 6 -0.000001552 0.000018436 -0.000003639 10 1 0.000000174 0.000030695 0.000009504 11 1 -0.000010965 -0.000012471 0.000026998 12 6 -0.000053833 -0.000012517 -0.000015846 13 1 0.000009207 -0.000038786 0.000014879 14 1 0.000002572 0.000007254 -0.000029524 15 1 0.000006995 0.000014774 0.000018808 16 8 -0.000036614 -0.000025353 -0.000079464 17 8 0.000045598 0.000030267 0.000015861 18 8 0.000075116 0.000019516 0.000037370 19 8 0.000045501 -0.000025018 -0.000009281 20 1 -0.000083282 -0.000035339 -0.000011991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105023 RMS 0.000034726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119197 RMS 0.000028740 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= -1.73D-06 DEPred=-1.64D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 7.1946D-01 5.4380D-02 Trust test= 1.06D+00 RLast= 1.81D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00208 0.00295 0.00328 0.00375 0.00594 Eigenvalues --- 0.00878 0.01923 0.03471 0.03876 0.04153 Eigenvalues --- 0.04816 0.05018 0.05266 0.05534 0.05557 Eigenvalues --- 0.05632 0.05777 0.07673 0.08118 0.08320 Eigenvalues --- 0.12014 0.15719 0.15930 0.16000 0.16001 Eigenvalues --- 0.16010 0.16069 0.16468 0.17045 0.18225 Eigenvalues --- 0.19560 0.21922 0.22176 0.25214 0.26615 Eigenvalues --- 0.29088 0.29935 0.30351 0.31846 0.33861 Eigenvalues --- 0.34016 0.34022 0.34087 0.34133 0.34204 Eigenvalues --- 0.34299 0.34366 0.34369 0.35765 0.36562 Eigenvalues --- 0.39565 0.42096 0.54083 0.57230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.88841982D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09587 -0.05467 -0.02452 -0.01668 Iteration 1 RMS(Cart)= 0.00353778 RMS(Int)= 0.00000677 Iteration 2 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05624 -0.00002 0.00007 -0.00007 0.00000 2.05624 R2 2.06054 -0.00003 0.00007 -0.00008 -0.00001 2.06053 R3 2.05632 -0.00004 0.00007 -0.00009 -0.00002 2.05630 R4 2.85944 0.00000 0.00006 -0.00007 -0.00001 2.85944 R5 2.06102 -0.00003 0.00007 -0.00009 -0.00002 2.06101 R6 2.88635 0.00001 0.00007 0.00009 0.00016 2.88652 R7 2.76464 -0.00001 0.00000 -0.00026 -0.00026 2.76438 R8 2.06605 -0.00004 0.00008 -0.00010 -0.00002 2.06603 R9 2.87990 0.00003 0.00000 -0.00006 -0.00005 2.87984 R10 2.68789 -0.00005 0.00006 -0.00015 -0.00008 2.68781 R11 2.06027 -0.00003 0.00008 -0.00005 0.00003 2.06031 R12 2.06532 -0.00003 0.00007 -0.00009 -0.00002 2.06530 R13 2.87688 0.00002 0.00005 -0.00004 0.00001 2.87689 R14 2.05623 -0.00004 0.00006 -0.00013 -0.00007 2.05617 R15 2.06155 -0.00003 0.00007 -0.00008 -0.00001 2.06154 R16 2.05845 -0.00002 0.00007 -0.00005 0.00002 2.05848 R17 2.45699 0.00003 0.00017 0.00013 0.00030 2.45729 R18 2.68357 -0.00007 0.00009 -0.00018 -0.00009 2.68348 R19 1.82391 -0.00008 0.00015 -0.00008 0.00008 1.82399 A1 1.89908 0.00000 0.00002 0.00011 0.00013 1.89921 A2 1.88523 0.00000 0.00002 -0.00003 -0.00001 1.88522 A3 1.92863 -0.00001 -0.00006 -0.00033 -0.00039 1.92824 A4 1.90264 0.00000 -0.00001 0.00009 0.00008 1.90272 A5 1.93563 0.00002 0.00007 0.00027 0.00034 1.93597 A6 1.91172 -0.00001 -0.00003 -0.00011 -0.00015 1.91157 A7 1.94672 -0.00001 -0.00005 -0.00028 -0.00033 1.94640 A8 2.00609 -0.00002 -0.00001 -0.00006 -0.00007 2.00602 A9 1.89984 0.00006 0.00009 0.00080 0.00089 1.90072 A10 1.91488 0.00000 0.00005 -0.00036 -0.00032 1.91456 A11 1.84148 -0.00001 0.00011 0.00007 0.00019 1.84167 A12 1.84465 -0.00002 -0.00018 -0.00013 -0.00031 1.84435 A13 1.91664 -0.00001 0.00000 -0.00033 -0.00033 1.91631 A14 1.95407 0.00004 -0.00007 0.00019 0.00012 1.95419 A15 1.92298 -0.00005 -0.00006 -0.00022 -0.00028 1.92270 A16 1.92308 -0.00002 0.00001 -0.00018 -0.00017 1.92291 A17 1.88565 0.00000 0.00007 -0.00007 0.00001 1.88566 A18 1.85952 0.00004 0.00005 0.00063 0.00067 1.86019 A19 1.89822 -0.00004 -0.00011 -0.00046 -0.00057 1.89765 A20 1.89243 0.00000 0.00010 0.00038 0.00048 1.89291 A21 1.96516 0.00007 -0.00004 0.00024 0.00020 1.96536 A22 1.86473 0.00001 0.00002 0.00005 0.00007 1.86480 A23 1.91541 -0.00002 0.00002 -0.00019 -0.00016 1.91525 A24 1.92491 -0.00003 0.00000 -0.00003 -0.00003 1.92488 A25 1.93604 0.00000 0.00004 -0.00001 0.00003 1.93607 A26 1.93509 0.00000 0.00002 -0.00006 -0.00003 1.93506 A27 1.93056 0.00002 -0.00008 0.00007 -0.00001 1.93055 A28 1.88529 0.00000 0.00000 -0.00007 -0.00007 1.88522 A29 1.89121 0.00000 0.00001 0.00007 0.00008 1.89130 A30 1.88391 -0.00001 0.00001 0.00000 0.00001 1.88392 A31 1.95748 0.00012 -0.00013 0.00054 0.00042 1.95790 A32 1.91759 -0.00006 -0.00010 0.00006 -0.00004 1.91755 A33 1.78585 -0.00007 -0.00011 -0.00010 -0.00022 1.78564 D1 -0.96344 0.00003 0.00059 0.00440 0.00499 -0.95845 D2 1.23040 0.00001 0.00060 0.00362 0.00422 1.23462 D3 -2.98821 0.00001 0.00043 0.00399 0.00441 -2.98379 D4 -3.07093 0.00003 0.00057 0.00430 0.00487 -3.06606 D5 -0.87709 0.00000 0.00058 0.00352 0.00409 -0.87299 D6 1.18749 0.00001 0.00040 0.00389 0.00429 1.19178 D7 1.11146 0.00002 0.00055 0.00409 0.00465 1.11611 D8 -2.97789 0.00000 0.00056 0.00331 0.00387 -2.97402 D9 -0.91331 0.00000 0.00039 0.00368 0.00407 -0.90924 D10 0.98529 0.00004 0.00026 0.00352 0.00378 0.98907 D11 -1.15682 0.00005 0.00029 0.00386 0.00415 -1.15268 D12 3.06030 0.00001 0.00031 0.00310 0.00341 3.06371 D13 -3.08766 0.00001 0.00022 0.00279 0.00301 -3.08465 D14 1.05341 0.00002 0.00025 0.00312 0.00338 1.05679 D15 -1.01265 -0.00002 0.00028 0.00237 0.00264 -1.01000 D16 -1.11003 -0.00001 0.00028 0.00264 0.00292 -1.10711 D17 3.03104 0.00000 0.00031 0.00298 0.00329 3.03433 D18 0.96498 -0.00004 0.00034 0.00222 0.00256 0.96754 D19 1.26874 0.00000 -0.00047 -0.00241 -0.00288 1.26586 D20 -0.82261 -0.00002 -0.00052 -0.00253 -0.00306 -0.82566 D21 -2.85077 0.00000 -0.00055 -0.00210 -0.00264 -2.85341 D22 0.92848 0.00000 0.00036 0.00216 0.00253 0.93101 D23 -1.09311 0.00001 0.00034 0.00215 0.00249 -1.09062 D24 3.05529 0.00000 0.00029 0.00177 0.00206 3.05735 D25 -1.20997 0.00001 0.00040 0.00258 0.00298 -1.20699 D26 3.05162 0.00001 0.00038 0.00257 0.00295 3.05457 D27 0.91683 0.00000 0.00033 0.00218 0.00252 0.91935 D28 3.03186 -0.00001 0.00028 0.00240 0.00269 3.03455 D29 1.01027 0.00000 0.00027 0.00239 0.00265 1.01292 D30 -1.12452 -0.00001 0.00021 0.00201 0.00222 -1.12230 D31 -1.62063 0.00003 -0.00010 -0.00009 -0.00018 -1.62081 D32 0.47322 -0.00001 -0.00008 -0.00066 -0.00074 0.47248 D33 2.53931 -0.00001 -0.00001 -0.00057 -0.00059 2.53873 D34 1.02397 0.00001 0.00023 0.00135 0.00158 1.02555 D35 -1.07072 0.00002 0.00019 0.00148 0.00167 -1.06905 D36 3.12312 0.00002 0.00022 0.00147 0.00169 3.12481 D37 3.14101 0.00000 0.00008 0.00079 0.00087 -3.14130 D38 1.04632 0.00000 0.00004 0.00093 0.00097 1.04729 D39 -1.04303 0.00000 0.00007 0.00092 0.00099 -1.04204 D40 -1.09239 -0.00001 0.00012 0.00072 0.00084 -1.09156 D41 3.09610 -0.00001 0.00008 0.00085 0.00093 3.09703 D42 1.00675 -0.00001 0.00011 0.00084 0.00095 1.00770 D43 1.48177 -0.00001 -0.00099 -0.00031 -0.00131 1.48046 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.015932 0.001800 NO RMS Displacement 0.003538 0.001200 NO Predicted change in Energy=-6.152764D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.529349 -2.741251 0.041375 2 6 0 1.137558 -1.936390 0.449139 3 1 0 0.968440 -1.878061 1.524749 4 1 0 2.182602 -2.178935 0.267145 5 6 0 0.798524 -0.623862 -0.223128 6 1 0 0.891454 -0.694048 -1.307531 7 6 0 -0.569032 -0.048567 0.140215 8 1 0 -0.641999 0.076719 1.223854 9 6 0 -1.708728 -0.924791 -0.365490 10 1 0 -1.550822 -1.943629 -0.010918 11 1 0 -1.661311 -0.958345 -1.456857 12 6 0 -3.074395 -0.428327 0.088518 13 1 0 -3.252484 0.588391 -0.255693 14 1 0 -3.147773 -0.433751 1.176953 15 1 0 -3.864615 -1.066971 -0.304237 16 8 0 1.773971 0.385460 0.188811 17 8 0 2.938181 0.195044 -0.358226 18 8 0 -0.739954 1.227986 -0.463283 19 8 0 -0.328254 2.246302 0.436741 20 1 0 0.623092 2.287940 0.279122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088114 0.000000 3 H 1.771524 1.090385 0.000000 4 H 1.760800 1.088149 1.773777 0.000000 5 C 2.150756 1.513148 2.157999 2.138760 0.000000 6 H 2.478246 2.165611 3.070769 2.520230 1.090638 7 C 2.909769 2.563544 2.761848 3.482251 1.527479 8 H 3.272808 2.796357 2.550533 3.739204 2.158629 9 C 2.911023 3.128625 3.413056 4.137095 2.529257 10 H 2.228463 2.727470 2.951144 3.751153 2.703007 11 H 3.197255 3.524636 4.080617 4.386079 2.772139 12 C 4.282384 4.488301 4.528686 5.543696 3.890355 13 H 5.047477 5.113099 5.202841 6.121407 4.228627 14 H 4.487240 4.599097 4.376094 5.682105 4.191614 15 H 4.714826 5.132758 5.230820 6.175094 4.684847 16 O 3.368551 2.421524 2.749024 2.597929 1.462846 17 O 3.818898 2.904667 3.423922 2.568612 2.294992 18 O 4.197695 3.790889 4.064284 4.547743 2.419489 19 O 5.076168 4.432118 4.458200 5.090765 3.153236 20 H 5.035680 4.258937 4.361927 4.731299 2.960003 6 7 8 9 10 6 H 0.000000 7 C 2.155373 0.000000 8 H 3.058344 1.093295 0.000000 9 C 2.775181 1.523947 2.160312 0.000000 10 H 3.034365 2.139629 2.536223 1.090269 0.000000 11 H 2.570750 2.138085 3.049027 1.092911 1.753206 12 C 4.212780 2.534509 2.731411 1.522382 2.151116 13 H 4.463545 2.786283 3.043928 2.164477 3.060506 14 H 4.749291 2.805903 2.557671 2.165895 2.498203 15 H 4.875024 3.477866 3.745443 2.161439 2.491627 16 O 2.045290 2.383360 2.646422 3.762074 4.064332 17 O 2.425027 3.550821 3.915950 4.779942 4.984545 18 O 2.658658 1.422325 2.044857 2.362739 3.304736 19 O 3.629853 2.326440 2.329178 3.550368 4.387550 20 H 3.388471 2.626731 2.717070 4.021759 4.766151 11 12 13 14 15 11 H 0.000000 12 C 2.160072 0.000000 13 H 2.523296 1.088078 0.000000 14 H 3.069482 1.090919 1.763013 0.000000 15 H 2.488952 1.089298 1.765584 1.763166 0.000000 16 O 4.039207 4.917211 5.050150 5.086363 5.843484 17 O 4.867506 6.061290 6.203996 6.308010 6.919077 18 O 2.572184 2.915042 2.600958 3.354002 3.880159 19 O 3.953798 3.849181 3.432092 3.959833 4.902314 20 H 4.332492 4.591933 4.265511 4.736361 5.633405 16 17 18 19 20 16 O 0.000000 17 O 1.300343 0.000000 18 O 2.730365 3.821869 0.000000 19 O 2.818431 3.938176 1.420038 0.000000 20 H 2.225334 3.185288 1.879511 0.965213 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 0.552292 -2.733730 0.034162 2 6 0 1.155837 -1.925204 0.441607 3 1 0 0.988930 -1.869586 1.517705 4 1 0 2.202110 -2.160161 0.256735 5 6 0 0.805983 -0.614134 -0.227956 6 1 0 0.896766 -0.682131 -1.312680 7 6 0 -0.564683 -0.048954 0.139521 8 1 0 -0.635891 0.074283 1.223512 9 6 0 -1.699438 -0.932428 -0.364679 10 1 0 -1.533537 -1.950635 -0.011951 11 1 0 -1.654440 -0.964103 -1.456204 12 6 0 -3.067442 -0.446191 0.093346 13 1 0 -3.253485 0.569740 -0.248976 14 1 0 -3.138133 -0.453671 1.181946 15 1 0 -3.854121 -1.089802 -0.298410 16 8 0 1.775334 0.401415 0.183066 17 8 0 2.939516 0.219940 -0.367060 18 8 0 -0.746010 1.227223 -0.461730 19 8 0 -0.339267 2.247124 0.438753 20 1 0 0.611378 2.295652 0.278891 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2868813 1.1332077 0.8151035 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 504.1865971677 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 = 504.1746440614 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.09D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000069 0.000041 -0.000037 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -497.862544218 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.000028534 0.000012700 0.000003369 2 6 0.000007532 -0.000009905 0.000014696 3 1 -0.000004790 -0.000011619 -0.000024575 4 1 -0.000029767 -0.000002164 0.000007963 5 6 -0.000008379 -0.000010784 0.000019114 6 1 -0.000015390 0.000018383 0.000013406 7 6 0.000043484 -0.000004869 -0.000021307 8 1 0.000005059 0.000001184 -0.000025947 9 6 -0.000002494 -0.000013232 0.000008471 10 1 -0.000010463 0.000031580 -0.000008173 11 1 0.000001773 -0.000006008 0.000018394 12 6 -0.000039520 -0.000007522 -0.000007177 13 1 0.000000791 -0.000021766 0.000010502 14 1 0.000000164 0.000005438 -0.000024250 15 1 0.000016864 0.000020395 0.000015983 16 8 0.000118790 -0.000007626 -0.000058481 17 8 -0.000118460 0.000018127 0.000051861 18 8 0.000013944 -0.000000078 0.000006424 19 8 0.000109895 -0.000010790 -0.000017212 20 1 -0.000117565 -0.000001443 0.000016939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118790 RMS 0.000035251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130621 RMS 0.000021792 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= -7.79D-07 DEPred=-6.15D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.94D-02 DXMaxT set to 4.28D-01 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00128 0.00296 0.00328 0.00370 0.00615 Eigenvalues --- 0.00897 0.01903 0.03477 0.03918 0.04157 Eigenvalues --- 0.04818 0.05021 0.05230 0.05526 0.05556 Eigenvalues --- 0.05631 0.05762 0.07693 0.08097 0.08319 Eigenvalues --- 0.12085 0.15828 0.15978 0.16000 0.16002 Eigenvalues --- 0.16038 0.16170 0.16600 0.17146 0.19033 Eigenvalues --- 0.19597 0.21745 0.22309 0.25128 0.27103 Eigenvalues --- 0.29087 0.29921 0.30401 0.31864 0.33861 Eigenvalues --- 0.34018 0.34059 0.34085 0.34142 0.34231 Eigenvalues --- 0.34334 0.34360 0.34388 0.35259 0.36946 Eigenvalues --- 0.39582 0.41610 0.54128 0.62640 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.40755199D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.50610 -0.50295 -0.03105 0.01637 0.01153 Iteration 1 RMS(Cart)= 0.00306019 RMS(Int)= 0.00000493 Iteration 2 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05624 -0.00003 -0.00004 -0.00003 -0.00007 2.05617 R2 2.06053 -0.00002 -0.00004 -0.00001 -0.00006 2.06047 R3 2.05630 -0.00003 -0.00005 -0.00002 -0.00007 2.05623 R4 2.85944 0.00001 -0.00007 0.00011 0.00004 2.85948 R5 2.06101 -0.00002 -0.00005 0.00004 -0.00001 2.06099 R6 2.88652 -0.00003 0.00005 -0.00009 -0.00004 2.88648 R7 2.76438 0.00001 -0.00015 -0.00003 -0.00018 2.76420 R8 2.06603 -0.00003 -0.00006 0.00001 -0.00005 2.06598 R9 2.87984 0.00002 -0.00007 0.00005 -0.00002 2.87982 R10 2.68781 -0.00001 -0.00007 0.00001 -0.00006 2.68774 R11 2.06031 -0.00003 -0.00002 -0.00005 -0.00007 2.06024 R12 2.06530 -0.00002 -0.00005 0.00001 -0.00004 2.06526 R13 2.87689 0.00002 -0.00005 0.00011 0.00005 2.87694 R14 2.05617 -0.00002 -0.00007 -0.00001 -0.00008 2.05609 R15 2.06154 -0.00002 -0.00005 -0.00001 -0.00006 2.06148 R16 2.05848 -0.00003 -0.00003 -0.00005 -0.00007 2.05840 R17 2.45729 -0.00013 0.00010 -0.00023 -0.00013 2.45716 R18 2.68348 -0.00001 -0.00005 -0.00001 -0.00005 2.68343 R19 1.82399 -0.00012 -0.00003 -0.00016 -0.00018 1.82380 A1 1.89921 -0.00001 0.00007 -0.00003 0.00004 1.89925 A2 1.88522 -0.00001 0.00000 -0.00016 -0.00016 1.88506 A3 1.92824 0.00000 -0.00021 -0.00001 -0.00021 1.92803 A4 1.90272 0.00000 0.00005 -0.00001 0.00005 1.90277 A5 1.93597 0.00001 0.00015 0.00014 0.00029 1.93626 A6 1.91157 0.00001 -0.00007 0.00005 -0.00002 1.91156 A7 1.94640 0.00000 -0.00015 0.00009 -0.00005 1.94634 A8 2.00602 0.00002 -0.00003 0.00018 0.00015 2.00617 A9 1.90072 0.00001 0.00041 0.00007 0.00048 1.90121 A10 1.91456 -0.00001 -0.00017 -0.00012 -0.00029 1.91427 A11 1.84167 0.00000 0.00004 0.00000 0.00004 1.84171 A12 1.84435 -0.00001 -0.00007 -0.00027 -0.00034 1.84401 A13 1.91631 -0.00001 -0.00015 0.00000 -0.00015 1.91616 A14 1.95419 0.00003 0.00007 0.00016 0.00022 1.95441 A15 1.92270 -0.00001 -0.00011 -0.00001 -0.00012 1.92258 A16 1.92291 -0.00001 -0.00010 -0.00011 -0.00021 1.92271 A17 1.88566 0.00000 -0.00003 -0.00004 -0.00007 1.88559 A18 1.86019 0.00000 0.00033 0.00000 0.00033 1.86052 A19 1.89765 -0.00001 -0.00024 -0.00006 -0.00031 1.89735 A20 1.89291 0.00000 0.00021 0.00007 0.00028 1.89320 A21 1.96536 0.00002 0.00010 0.00003 0.00012 1.96549 A22 1.86480 0.00000 0.00004 -0.00004 0.00000 1.86480 A23 1.91525 -0.00001 -0.00008 -0.00002 -0.00010 1.91515 A24 1.92488 -0.00001 -0.00002 0.00002 -0.00001 1.92487 A25 1.93607 0.00000 -0.00001 0.00009 0.00008 1.93615 A26 1.93506 0.00000 -0.00003 0.00002 -0.00001 1.93505 A27 1.93055 0.00001 0.00001 -0.00001 0.00001 1.93055 A28 1.88522 -0.00001 -0.00003 -0.00007 -0.00010 1.88512 A29 1.89130 0.00000 0.00005 -0.00001 0.00003 1.89133 A30 1.88392 0.00000 0.00001 -0.00002 -0.00001 1.88390 A31 1.95790 -0.00001 0.00025 -0.00029 -0.00004 1.95786 A32 1.91755 -0.00002 0.00007 -0.00011 -0.00004 1.91751 A33 1.78564 0.00000 0.00000 0.00007 0.00007 1.78571 D1 -0.95845 0.00001 0.00241 0.00158 0.00398 -0.95446 D2 1.23462 0.00001 0.00202 0.00164 0.00366 1.23828 D3 -2.98379 0.00001 0.00220 0.00147 0.00367 -2.98012 D4 -3.06606 0.00001 0.00236 0.00153 0.00389 -3.06217 D5 -0.87299 0.00001 0.00197 0.00160 0.00357 -0.86943 D6 1.19178 0.00001 0.00215 0.00143 0.00358 1.19536 D7 1.11611 0.00000 0.00224 0.00141 0.00365 1.11976 D8 -2.97402 0.00000 0.00185 0.00148 0.00333 -2.97069 D9 -0.90924 0.00000 0.00203 0.00131 0.00334 -0.90590 D10 0.98907 0.00001 0.00175 0.00124 0.00299 0.99206 D11 -1.15268 0.00001 0.00193 0.00128 0.00321 -1.14947 D12 3.06371 0.00000 0.00155 0.00119 0.00274 3.06645 D13 -3.08465 0.00001 0.00137 0.00142 0.00279 -3.08186 D14 1.05679 0.00001 0.00156 0.00145 0.00301 1.05980 D15 -1.01000 0.00000 0.00117 0.00136 0.00254 -1.00747 D16 -1.10711 0.00000 0.00130 0.00123 0.00253 -1.10458 D17 3.03433 0.00000 0.00149 0.00126 0.00275 3.03708 D18 0.96754 -0.00001 0.00110 0.00118 0.00228 0.96981 D19 1.26586 0.00000 -0.00143 0.00027 -0.00116 1.26471 D20 -0.82566 -0.00001 -0.00148 0.00012 -0.00137 -0.82703 D21 -2.85341 0.00002 -0.00127 0.00037 -0.00090 -2.85432 D22 0.93101 0.00000 0.00128 0.00145 0.00273 0.93374 D23 -1.09062 0.00001 0.00125 0.00149 0.00274 -1.08788 D24 3.05735 0.00000 0.00107 0.00140 0.00247 3.05981 D25 -1.20699 0.00000 0.00150 0.00142 0.00292 -1.20407 D26 3.05457 0.00000 0.00147 0.00146 0.00293 3.05749 D27 0.91935 0.00000 0.00129 0.00137 0.00266 0.92201 D28 3.03455 0.00001 0.00140 0.00152 0.00292 3.03747 D29 1.01292 0.00001 0.00137 0.00156 0.00293 1.01585 D30 -1.12230 0.00000 0.00119 0.00147 0.00266 -1.11964 D31 -1.62081 0.00001 -0.00018 -0.00077 -0.00095 -1.62176 D32 0.47248 -0.00001 -0.00045 -0.00080 -0.00125 0.47123 D33 2.53873 -0.00002 -0.00040 -0.00095 -0.00135 2.53738 D34 1.02555 0.00000 0.00072 0.00046 0.00119 1.02674 D35 -1.06905 0.00000 0.00079 0.00048 0.00127 -1.06778 D36 3.12481 0.00000 0.00079 0.00050 0.00129 3.12609 D37 -3.14130 0.00000 0.00042 0.00039 0.00081 -3.14049 D38 1.04729 0.00000 0.00048 0.00040 0.00089 1.04818 D39 -1.04204 0.00000 0.00048 0.00042 0.00091 -1.04114 D40 -1.09156 0.00000 0.00040 0.00034 0.00075 -1.09081 D41 3.09703 0.00000 0.00047 0.00036 0.00082 3.09786 D42 1.00770 0.00000 0.00047 0.00037 0.00084 1.00855 D43 1.48046 0.00001 0.00004 0.00083 0.00087 1.48134 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.012994 0.001800 NO RMS Displacement 0.003060 0.001200 NO Predicted change in Energy=-2.336660D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.531849 -2.741850 0.034499 2 6 0 1.137469 -1.937388 0.446778 3 1 0 0.964588 -1.882527 1.521941 4 1 0 2.183400 -2.178034 0.267601 5 6 0 0.798898 -0.623509 -0.223131 6 1 0 0.891980 -0.691782 -1.307636 7 6 0 -0.568672 -0.048544 0.140587 8 1 0 -0.640861 0.077542 1.224160 9 6 0 -1.708495 -0.925642 -0.363276 10 1 0 -1.551178 -1.943347 -0.005319 11 1 0 -1.660528 -0.962763 -1.454480 12 6 0 -3.074292 -0.427330 0.088408 13 1 0 -3.252311 0.587998 -0.259794 14 1 0 -3.147931 -0.428402 1.176808 15 1 0 -3.864401 -1.067509 -0.301955 16 8 0 1.773928 0.385301 0.190712 17 8 0 2.938637 0.195211 -0.355207 18 8 0 -0.740255 1.227538 -0.463643 19 8 0 -0.329595 2.246565 0.436008 20 1 0 0.621568 2.289384 0.278199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088076 0.000000 3 H 1.771492 1.090355 0.000000 4 H 1.760638 1.088111 1.773752 0.000000 5 C 2.150595 1.513171 2.158207 2.138741 0.000000 6 H 2.476651 2.165587 3.070774 2.521524 1.090631 7 C 2.911408 2.563670 2.760891 3.482063 1.527457 8 H 3.277120 2.797628 2.551081 3.738861 2.158479 9 C 2.911353 3.127192 3.408086 4.136827 2.529416 10 H 2.231186 2.726399 2.943689 3.751884 2.704121 11 H 3.191978 3.520436 4.073854 4.383861 2.771298 12 C 4.285343 4.488612 4.526055 5.544403 3.890649 13 H 5.049194 5.113413 5.201953 6.121767 4.228639 14 H 4.494184 4.601591 4.375661 5.684273 4.192298 15 H 4.716316 5.131862 5.225897 6.175238 4.685052 16 O 3.368417 2.421886 2.751408 2.596972 1.462753 17 O 3.817176 2.904370 3.426011 2.567210 2.294827 18 O 4.197908 3.790972 4.064669 4.547570 2.419341 19 O 5.078147 4.433718 4.461341 5.091226 3.153615 20 H 5.037932 4.261476 4.366852 4.732574 2.961034 6 7 8 9 10 6 H 0.000000 7 C 2.155136 0.000000 8 H 3.058015 1.093269 0.000000 9 C 2.776505 1.523935 2.160133 0.000000 10 H 3.038333 2.139366 2.534618 1.090232 0.000000 11 H 2.571049 2.138267 3.049109 1.092889 1.753161 12 C 4.213098 2.534627 2.732474 1.522411 2.151039 13 H 4.462170 2.787007 3.046696 2.164528 3.060445 14 H 4.750023 2.805463 2.558051 2.165890 2.498420 15 H 4.876036 3.477926 3.745849 2.161439 2.491202 16 O 2.045235 2.382962 2.644605 3.762014 4.064156 17 O 2.425424 3.550556 3.914212 4.780399 4.985408 18 O 2.657124 1.422293 2.044761 2.362995 3.304870 19 O 3.628557 2.326361 2.328675 3.550087 4.386615 20 H 3.387528 2.627073 2.716765 4.022074 4.766259 11 12 13 14 15 11 H 0.000000 12 C 2.160074 0.000000 13 H 2.523075 1.088038 0.000000 14 H 3.069460 1.090889 1.762893 0.000000 15 H 2.489246 1.089259 1.765541 1.763101 0.000000 16 O 4.039730 4.916917 5.050458 5.085194 5.843299 17 O 4.868432 6.061326 6.204130 6.307320 6.919439 18 O 2.574117 2.913945 2.600190 3.351137 3.879906 19 O 3.955390 3.847584 3.431800 3.955661 4.901278 20 H 4.334351 4.590854 4.265101 4.733179 5.632871 16 17 18 19 20 16 O 0.000000 17 O 1.300273 0.000000 18 O 2.731055 3.822526 0.000000 19 O 2.819448 3.938961 1.420010 0.000000 20 H 2.227357 3.186781 1.879471 0.965116 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 0.555996 -2.734010 0.027348 2 6 0 1.156693 -1.925571 0.439051 3 1 0 0.986207 -1.873307 1.514726 4 1 0 2.203913 -2.158217 0.256866 5 6 0 0.806626 -0.613430 -0.228351 6 1 0 0.897391 -0.679687 -1.313177 7 6 0 -0.564228 -0.049091 0.139624 8 1 0 -0.634532 0.075134 1.223535 9 6 0 -1.698809 -0.934023 -0.362368 10 1 0 -1.533003 -1.950966 -0.006081 11 1 0 -1.653406 -0.969456 -1.453739 12 6 0 -3.067091 -0.446429 0.093471 13 1 0 -3.253555 0.567972 -0.253011 14 1 0 -3.137889 -0.449375 1.182056 15 1 0 -3.853435 -1.091987 -0.295635 16 8 0 1.775207 0.402095 0.184212 17 8 0 2.939872 0.221334 -0.364960 18 8 0 -0.746860 1.226415 -0.462579 19 8 0 -0.341444 2.247370 0.437265 20 1 0 0.608961 2.297451 0.277044 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2870261 1.1333225 0.8149549 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 504.1876052920 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 = 504.1756503309 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000071 0.000039 -0.000235 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -497.862544466 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.000001974 -0.000005922 0.000002702 2 6 0.000000434 0.000020540 0.000001361 3 1 -0.000002216 -0.000000522 -0.000004137 4 1 -0.000004150 -0.000001995 -0.000002100 5 6 -0.000085558 -0.000011602 -0.000004561 6 1 0.000005560 0.000007460 0.000007767 7 6 0.000024491 -0.000037214 0.000003971 8 1 -0.000000027 0.000002917 -0.000007631 9 6 -0.000010727 -0.000011697 0.000005697 10 1 -0.000003226 0.000000413 -0.000002871 11 1 0.000000513 -0.000002406 -0.000001271 12 6 -0.000005310 -0.000001529 -0.000001736 13 1 0.000000280 -0.000003971 0.000002063 14 1 0.000000911 0.000002153 -0.000002320 15 1 0.000004414 0.000002050 0.000001946 16 8 0.000101280 0.000001894 -0.000014034 17 8 -0.000045796 0.000019677 0.000025588 18 8 0.000020072 0.000014833 -0.000012965 19 8 0.000032595 0.000006903 -0.000000387 20 1 -0.000035514 -0.000001980 0.000002919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101280 RMS 0.000021363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055216 RMS 0.000011575 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= -2.48D-07 DEPred=-2.34D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.66D-02 DXMaxT set to 4.28D-01 ITU= 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00109 0.00311 0.00327 0.00385 0.00617 Eigenvalues --- 0.00880 0.01893 0.03463 0.03956 0.04160 Eigenvalues --- 0.04819 0.05019 0.05196 0.05522 0.05556 Eigenvalues --- 0.05630 0.05760 0.07718 0.08116 0.08319 Eigenvalues --- 0.12061 0.15845 0.15982 0.16000 0.16002 Eigenvalues --- 0.16069 0.16127 0.16944 0.17274 0.18742 Eigenvalues --- 0.19654 0.21938 0.22307 0.26236 0.27350 Eigenvalues --- 0.29159 0.30042 0.30617 0.32388 0.33868 Eigenvalues --- 0.34017 0.34067 0.34104 0.34140 0.34184 Eigenvalues --- 0.34322 0.34368 0.34414 0.35366 0.37314 Eigenvalues --- 0.39772 0.41852 0.52214 0.59329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.17195074D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06496 -0.00651 -0.10846 0.04634 0.00366 Iteration 1 RMS(Cart)= 0.00089439 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05617 0.00000 -0.00001 0.00002 0.00000 2.05617 R2 2.06047 0.00000 -0.00001 0.00000 -0.00001 2.06046 R3 2.05623 0.00000 -0.00002 0.00001 -0.00001 2.05622 R4 2.85948 -0.00001 0.00001 -0.00006 -0.00005 2.85943 R5 2.06099 -0.00001 -0.00001 -0.00001 -0.00002 2.06097 R6 2.88648 -0.00004 0.00000 -0.00014 -0.00014 2.88634 R7 2.76420 0.00006 -0.00002 0.00015 0.00013 2.76433 R8 2.06598 -0.00001 -0.00001 -0.00001 -0.00002 2.06596 R9 2.87982 0.00002 0.00002 0.00002 0.00004 2.87986 R10 2.68774 0.00002 -0.00002 0.00007 0.00005 2.68779 R11 2.06024 0.00000 -0.00002 0.00001 -0.00001 2.06023 R12 2.06526 0.00000 -0.00001 0.00001 0.00000 2.06526 R13 2.87694 0.00000 0.00002 -0.00003 -0.00001 2.87693 R14 2.05609 0.00000 -0.00002 0.00000 -0.00002 2.05607 R15 2.06148 0.00000 -0.00001 0.00001 -0.00001 2.06147 R16 2.05840 -0.00001 -0.00001 0.00000 -0.00002 2.05838 R17 2.45716 -0.00005 -0.00004 -0.00004 -0.00008 2.45708 R18 2.68343 0.00000 -0.00006 0.00009 0.00003 2.68346 R19 1.82380 -0.00004 -0.00004 -0.00003 -0.00007 1.82373 A1 1.89925 0.00000 0.00000 -0.00001 -0.00001 1.89924 A2 1.88506 0.00000 -0.00003 -0.00002 -0.00005 1.88501 A3 1.92803 0.00001 0.00000 0.00000 0.00000 1.92803 A4 1.90277 0.00000 0.00000 0.00003 0.00003 1.90280 A5 1.93626 0.00000 0.00002 0.00002 0.00004 1.93630 A6 1.91156 0.00000 0.00000 -0.00002 -0.00001 1.91155 A7 1.94634 0.00001 -0.00001 0.00002 0.00001 1.94636 A8 2.00617 0.00000 0.00001 0.00000 0.00000 2.00618 A9 1.90121 -0.00001 0.00006 -0.00008 -0.00001 1.90120 A10 1.91427 0.00000 -0.00006 0.00004 -0.00002 1.91425 A11 1.84171 0.00000 -0.00001 -0.00003 -0.00004 1.84167 A12 1.84401 0.00002 0.00001 0.00004 0.00005 1.84406 A13 1.91616 0.00000 -0.00004 0.00003 0.00000 1.91616 A14 1.95441 0.00000 0.00005 -0.00002 0.00003 1.95444 A15 1.92258 -0.00002 -0.00001 -0.00010 -0.00011 1.92247 A16 1.92271 -0.00001 -0.00002 -0.00003 -0.00006 1.92265 A17 1.88559 0.00000 -0.00002 0.00002 0.00000 1.88559 A18 1.86052 0.00001 0.00004 0.00011 0.00015 1.86067 A19 1.89735 0.00000 -0.00003 -0.00001 -0.00004 1.89731 A20 1.89320 0.00000 0.00002 0.00005 0.00007 1.89327 A21 1.96549 0.00000 0.00004 -0.00004 0.00000 1.96549 A22 1.86480 0.00000 -0.00001 0.00000 -0.00002 1.86478 A23 1.91515 0.00000 -0.00003 -0.00002 -0.00004 1.91510 A24 1.92487 0.00000 0.00000 0.00002 0.00002 1.92489 A25 1.93615 0.00000 0.00000 0.00002 0.00002 1.93617 A26 1.93505 0.00000 0.00000 -0.00001 -0.00001 1.93504 A27 1.93055 0.00000 0.00003 -0.00005 -0.00002 1.93053 A28 1.88512 0.00000 -0.00002 -0.00001 -0.00002 1.88510 A29 1.89133 0.00000 0.00000 0.00002 0.00002 1.89135 A30 1.88390 0.00000 -0.00001 0.00002 0.00001 1.88391 A31 1.95786 0.00003 0.00006 0.00003 0.00009 1.95795 A32 1.91751 0.00001 -0.00001 0.00004 0.00003 1.91754 A33 1.78571 0.00000 -0.00002 0.00002 0.00000 1.78571 D1 -0.95446 0.00000 0.00033 0.00017 0.00050 -0.95396 D2 1.23828 0.00000 0.00025 0.00024 0.00050 1.23878 D3 -2.98012 0.00001 0.00031 0.00024 0.00055 -2.97956 D4 -3.06217 0.00000 0.00033 0.00017 0.00049 -3.06168 D5 -0.86943 0.00000 0.00024 0.00024 0.00048 -0.86895 D6 1.19536 0.00001 0.00030 0.00024 0.00054 1.19590 D7 1.11976 0.00000 0.00031 0.00013 0.00044 1.12020 D8 -2.97069 0.00000 0.00023 0.00021 0.00043 -2.97026 D9 -0.90590 0.00000 0.00028 0.00021 0.00049 -0.90541 D10 0.99206 0.00000 0.00040 0.00086 0.00126 0.99332 D11 -1.14947 0.00000 0.00042 0.00090 0.00132 -1.14815 D12 3.06645 -0.00001 0.00034 0.00084 0.00118 3.06763 D13 -3.08186 0.00000 0.00034 0.00093 0.00126 -3.08059 D14 1.05980 0.00001 0.00036 0.00096 0.00132 1.06112 D15 -1.00747 0.00000 0.00029 0.00091 0.00119 -1.00628 D16 -1.10458 0.00001 0.00031 0.00093 0.00124 -1.10334 D17 3.03708 0.00001 0.00033 0.00096 0.00129 3.03838 D18 0.96981 0.00000 0.00025 0.00091 0.00116 0.97098 D19 1.26471 0.00000 -0.00003 0.00031 0.00028 1.26498 D20 -0.82703 0.00000 -0.00005 0.00034 0.00029 -0.82674 D21 -2.85432 0.00000 0.00002 0.00029 0.00031 -2.85401 D22 0.93374 0.00000 0.00014 0.00006 0.00020 0.93394 D23 -1.08788 0.00000 0.00016 0.00004 0.00020 -1.08768 D24 3.05981 0.00000 0.00012 0.00001 0.00012 3.05993 D25 -1.20407 0.00000 0.00017 0.00006 0.00023 -1.20384 D26 3.05749 0.00000 0.00019 0.00004 0.00023 3.05772 D27 0.92201 0.00000 0.00015 0.00000 0.00015 0.92215 D28 3.03747 -0.00001 0.00018 -0.00001 0.00018 3.03765 D29 1.01585 0.00000 0.00020 -0.00002 0.00018 1.01603 D30 -1.11964 -0.00001 0.00016 -0.00006 0.00010 -1.11954 D31 -1.62176 0.00000 -0.00001 -0.00037 -0.00038 -1.62214 D32 0.47123 0.00000 -0.00008 -0.00038 -0.00046 0.47077 D33 2.53738 0.00000 -0.00009 -0.00035 -0.00045 2.53693 D34 1.02674 0.00000 0.00010 0.00023 0.00033 1.02707 D35 -1.06778 0.00000 0.00012 0.00023 0.00035 -1.06743 D36 3.12609 0.00000 0.00012 0.00024 0.00036 3.12645 D37 -3.14049 0.00000 0.00008 0.00018 0.00026 -3.14024 D38 1.04818 0.00000 0.00010 0.00018 0.00027 1.04845 D39 -1.04114 0.00000 0.00009 0.00019 0.00028 -1.04085 D40 -1.09081 0.00000 0.00005 0.00017 0.00022 -1.09059 D41 3.09786 0.00000 0.00007 0.00017 0.00024 3.09810 D42 1.00855 0.00000 0.00006 0.00019 0.00025 1.00880 D43 1.48134 0.00000 -0.00009 0.00056 0.00047 1.48181 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003571 0.001800 NO RMS Displacement 0.000894 0.001200 YES Predicted change in Energy=-3.545707D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.531810 -2.741866 0.032609 2 6 0 1.137060 -1.937728 0.446067 3 1 0 0.963307 -1.883808 1.521129 4 1 0 2.183127 -2.178212 0.267500 5 6 0 0.799013 -0.623322 -0.223012 6 1 0 0.892507 -0.690813 -1.307519 7 6 0 -0.568530 -0.048386 0.140552 8 1 0 -0.640656 0.078125 1.224067 9 6 0 -1.708338 -0.925833 -0.362802 10 1 0 -1.550960 -1.943301 -0.004209 11 1 0 -1.660419 -0.963658 -1.453985 12 6 0 -3.074147 -0.427356 0.088652 13 1 0 -3.252397 0.587640 -0.260368 14 1 0 -3.147615 -0.427508 1.177059 15 1 0 -3.864185 -1.068012 -0.301043 16 8 0 1.774167 0.385018 0.191925 17 8 0 2.938939 0.195355 -0.353902 18 8 0 -0.740109 1.227489 -0.464177 19 8 0 -0.329940 2.246927 0.435255 20 1 0 0.621166 2.290162 0.277460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088078 0.000000 3 H 1.771481 1.090347 0.000000 4 H 1.760605 1.088106 1.773759 0.000000 5 C 2.150574 1.513145 2.158204 2.138705 0.000000 6 H 2.476463 2.165565 3.070750 2.521655 1.090620 7 C 2.911569 2.563590 2.760669 3.481938 1.527385 8 H 3.278200 2.798075 2.551494 3.738961 2.158405 9 C 2.910771 3.126419 3.406553 4.136331 2.529400 10 H 2.230917 2.725479 2.941383 3.751322 2.704181 11 H 3.190274 3.519218 4.072090 4.383092 2.771268 12 C 4.285209 4.488121 4.524851 5.544043 3.890617 13 H 5.048927 5.113108 5.201341 6.121560 4.228681 14 H 4.494907 4.601474 4.374800 5.684107 4.192185 15 H 4.715706 5.130988 5.224033 6.174607 4.685003 16 O 3.368418 2.421909 2.751699 2.596750 1.462822 17 O 3.817188 2.904610 3.426628 2.567336 2.294917 18 O 4.197661 3.790898 4.064879 4.547468 2.419206 19 O 5.078661 4.434360 4.462576 5.091710 3.153757 20 H 5.038773 4.262585 4.368729 4.733517 2.961501 6 7 8 9 10 6 H 0.000000 7 C 2.155053 0.000000 8 H 3.057905 1.093258 0.000000 9 C 2.777071 1.523956 2.160099 0.000000 10 H 3.039388 2.139353 2.534458 1.090229 0.000000 11 H 2.571639 2.138339 3.049129 1.092890 1.753149 12 C 4.213436 2.534645 2.732500 1.522407 2.151002 13 H 4.462196 2.787186 3.047022 2.164535 3.060420 14 H 4.750268 2.805310 2.557874 2.165876 2.498466 15 H 4.876617 3.477928 3.745762 2.161413 2.491034 16 O 2.045256 2.383004 2.644025 3.762166 4.063990 17 O 2.425400 3.550526 3.913723 4.780620 4.985512 18 O 2.656415 1.422320 2.044774 2.363163 3.304991 19 O 3.627941 2.326421 2.328621 3.550110 4.386574 20 H 3.387033 2.627342 2.716867 4.022331 4.766517 11 12 13 14 15 11 H 0.000000 12 C 2.160087 0.000000 13 H 2.523023 1.088028 0.000000 14 H 3.069463 1.090884 1.762867 0.000000 15 H 2.489327 1.089249 1.765538 1.763095 0.000000 16 O 4.040338 4.916987 5.050937 5.084745 5.843400 17 O 4.869044 6.061421 6.204456 6.306976 6.919638 18 O 2.574455 2.914080 2.600488 3.350934 3.880179 19 O 3.955662 3.847414 3.431891 3.955019 4.901209 20 H 4.334844 4.590848 4.265246 4.732729 5.632972 16 17 18 19 20 16 O 0.000000 17 O 1.300228 0.000000 18 O 2.731631 3.822676 0.000000 19 O 2.820138 3.939199 1.420025 0.000000 20 H 2.228519 3.187303 1.879459 0.965076 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 0.555904 -2.734030 0.025075 2 6 0 1.156288 -1.925951 0.437942 3 1 0 0.985066 -1.874709 1.513542 4 1 0 2.203622 -2.158424 0.256225 5 6 0 0.806668 -0.613231 -0.228496 6 1 0 0.897708 -0.678627 -1.313340 7 6 0 -0.564114 -0.048942 0.139528 8 1 0 -0.634228 0.075631 1.223400 9 6 0 -1.698739 -0.934186 -0.361881 10 1 0 -1.532832 -1.950918 -0.005049 11 1 0 -1.653509 -0.970247 -1.453239 12 6 0 -3.066978 -0.446454 0.093927 13 1 0 -3.253712 0.567638 -0.253279 14 1 0 -3.137482 -0.448556 1.182528 15 1 0 -3.853294 -1.092461 -0.294463 16 8 0 1.775431 0.401792 0.185116 17 8 0 2.940089 0.221493 -0.364116 18 8 0 -0.746810 1.226401 -0.463062 19 8 0 -0.341778 2.247698 0.436588 20 1 0 0.608548 2.298203 0.276272 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2868000 1.1333756 0.8148843 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 504.1800320206 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 = 504.1680763759 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000016 0.000002 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -497.862544499 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.000001718 -0.000003669 0.000002882 2 6 0.000009390 0.000005327 -0.000000624 3 1 -0.000000263 -0.000000124 0.000002036 4 1 0.000001762 -0.000001996 0.000000296 5 6 -0.000046831 -0.000012184 -0.000010508 6 1 0.000005684 0.000003497 0.000001572 7 6 0.000022262 -0.000024645 0.000002130 8 1 -0.000000348 0.000003805 -0.000001109 9 6 -0.000006977 -0.000001802 0.000005729 10 1 -0.000002647 0.000002692 -0.000000927 11 1 0.000001222 -0.000000017 -0.000001614 12 6 0.000001070 0.000001228 -0.000002088 13 1 -0.000000779 0.000002359 -0.000000926 14 1 0.000000196 0.000000486 0.000000740 15 1 -0.000001634 0.000000363 -0.000000884 16 8 0.000036631 0.000015955 0.000006747 17 8 -0.000022322 0.000001475 0.000006272 18 8 0.000004773 0.000017071 -0.000008943 19 8 -0.000000560 -0.000007621 -0.000000221 20 1 -0.000002349 -0.000002201 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046831 RMS 0.000010443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025270 RMS 0.000006539 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= -3.28D-08 DEPred=-3.55D-08 R= 9.26D-01 Trust test= 9.26D-01 RLast= 4.29D-03 DXMaxT set to 4.28D-01 ITU= 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00100 0.00325 0.00369 0.00380 0.00572 Eigenvalues --- 0.00885 0.01853 0.03493 0.04003 0.04268 Eigenvalues --- 0.04842 0.05053 0.05164 0.05519 0.05558 Eigenvalues --- 0.05633 0.05766 0.07734 0.08112 0.08316 Eigenvalues --- 0.12056 0.15574 0.15915 0.15980 0.16002 Eigenvalues --- 0.16030 0.16117 0.16231 0.17132 0.19249 Eigenvalues --- 0.19854 0.22297 0.22991 0.25769 0.27582 Eigenvalues --- 0.28463 0.29256 0.30461 0.32420 0.33868 Eigenvalues --- 0.34014 0.34075 0.34126 0.34185 0.34205 Eigenvalues --- 0.34356 0.34386 0.34490 0.36170 0.36305 Eigenvalues --- 0.40055 0.42581 0.52531 0.58022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.57279588D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97495 0.16376 -0.21992 0.05499 0.02622 Iteration 1 RMS(Cart)= 0.00033823 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05617 0.00000 -0.00001 0.00001 0.00000 2.05617 R2 2.06046 0.00000 -0.00001 0.00001 0.00000 2.06045 R3 2.05622 0.00000 -0.00001 0.00001 0.00000 2.05622 R4 2.85943 0.00000 0.00002 -0.00003 -0.00001 2.85942 R5 2.06097 0.00000 0.00000 -0.00001 -0.00001 2.06096 R6 2.88634 -0.00002 -0.00002 -0.00008 -0.00010 2.88624 R7 2.76433 0.00003 0.00000 0.00012 0.00012 2.76445 R8 2.06596 0.00000 -0.00001 -0.00001 -0.00001 2.06594 R9 2.87986 0.00000 0.00001 0.00001 0.00002 2.87988 R10 2.68779 0.00001 -0.00001 0.00005 0.00004 2.68784 R11 2.06023 0.00000 -0.00002 0.00001 -0.00001 2.06022 R12 2.06526 0.00000 -0.00001 0.00001 0.00000 2.06526 R13 2.87693 0.00000 0.00002 -0.00002 0.00000 2.87693 R14 2.05607 0.00000 -0.00001 0.00000 0.00000 2.05607 R15 2.06147 0.00000 -0.00001 0.00001 0.00000 2.06147 R16 2.05838 0.00000 -0.00002 0.00001 0.00000 2.05838 R17 2.45708 -0.00002 -0.00006 0.00001 -0.00006 2.45702 R18 2.68346 -0.00001 -0.00003 0.00002 0.00000 2.68346 R19 1.82373 0.00000 -0.00004 0.00001 -0.00003 1.82370 A1 1.89924 0.00000 -0.00001 0.00000 -0.00001 1.89922 A2 1.88501 0.00000 -0.00003 0.00000 -0.00003 1.88498 A3 1.92803 0.00001 0.00002 0.00002 0.00004 1.92807 A4 1.90280 0.00000 0.00000 0.00001 0.00000 1.90280 A5 1.93630 0.00000 0.00000 0.00000 0.00001 1.93631 A6 1.91155 0.00000 0.00002 -0.00002 -0.00001 1.91154 A7 1.94636 0.00000 0.00003 0.00001 0.00004 1.94640 A8 2.00618 0.00002 0.00003 0.00007 0.00010 2.00628 A9 1.90120 -0.00001 -0.00001 -0.00007 -0.00008 1.90111 A10 1.91425 0.00000 -0.00002 0.00004 0.00002 1.91428 A11 1.84167 0.00000 -0.00002 -0.00005 -0.00007 1.84160 A12 1.84406 -0.00001 -0.00001 -0.00003 -0.00003 1.84402 A13 1.91616 0.00000 0.00000 0.00002 0.00002 1.91617 A14 1.95444 0.00002 0.00004 0.00010 0.00013 1.95458 A15 1.92247 -0.00001 0.00001 -0.00013 -0.00012 1.92235 A16 1.92265 -0.00001 -0.00001 0.00000 -0.00001 1.92263 A17 1.88559 0.00000 -0.00002 -0.00004 -0.00006 1.88553 A18 1.86067 0.00000 -0.00002 0.00005 0.00003 1.86070 A19 1.89731 0.00000 0.00002 0.00000 0.00002 1.89733 A20 1.89327 0.00000 -0.00001 0.00002 0.00001 1.89328 A21 1.96549 -0.00001 0.00001 -0.00003 -0.00002 1.96547 A22 1.86478 0.00000 -0.00001 0.00001 0.00000 1.86479 A23 1.91510 0.00000 -0.00001 0.00000 0.00000 1.91510 A24 1.92489 0.00000 0.00000 -0.00001 0.00000 1.92489 A25 1.93617 0.00000 0.00001 0.00000 0.00001 1.93618 A26 1.93504 0.00000 0.00000 -0.00001 -0.00001 1.93503 A27 1.93053 0.00000 0.00001 -0.00001 0.00000 1.93054 A28 1.88510 0.00000 -0.00001 0.00000 -0.00001 1.88509 A29 1.89135 0.00000 -0.00001 0.00001 0.00000 1.89136 A30 1.88391 0.00000 -0.00001 0.00001 0.00000 1.88392 A31 1.95795 -0.00001 -0.00002 0.00003 0.00000 1.95795 A32 1.91754 -0.00002 -0.00001 -0.00004 -0.00005 1.91749 A33 1.78571 0.00000 0.00002 -0.00004 -0.00003 1.78568 D1 -0.95396 0.00000 0.00003 0.00002 0.00005 -0.95391 D2 1.23878 0.00000 0.00004 0.00015 0.00019 1.23897 D3 -2.97956 0.00000 0.00004 0.00012 0.00016 -2.97941 D4 -3.06168 0.00000 0.00002 0.00001 0.00003 -3.06165 D5 -0.86895 0.00000 0.00004 0.00014 0.00018 -0.86877 D6 1.19590 0.00000 0.00004 0.00011 0.00014 1.19604 D7 1.12020 0.00000 0.00002 0.00001 0.00003 1.12022 D8 -2.97026 0.00000 0.00003 0.00015 0.00018 -2.97008 D9 -0.90541 0.00000 0.00003 0.00011 0.00014 -0.90527 D10 0.99332 0.00000 0.00007 0.00009 0.00017 0.99348 D11 -1.14815 -0.00001 0.00006 0.00001 0.00008 -1.14808 D12 3.06763 -0.00001 0.00006 -0.00003 0.00003 3.06767 D13 -3.08059 0.00001 0.00011 0.00021 0.00032 -3.08027 D14 1.06112 0.00000 0.00010 0.00013 0.00023 1.06135 D15 -1.00628 0.00000 0.00010 0.00009 0.00019 -1.00609 D16 -1.10334 0.00000 0.00008 0.00015 0.00023 -1.10311 D17 3.03838 0.00000 0.00007 0.00008 0.00014 3.03852 D18 0.97098 0.00000 0.00007 0.00003 0.00010 0.97108 D19 1.26498 0.00000 0.00018 0.00019 0.00037 1.26535 D20 -0.82674 0.00000 0.00016 0.00024 0.00040 -0.82633 D21 -2.85401 0.00001 0.00020 0.00022 0.00042 -2.85359 D22 0.93394 0.00001 0.00007 0.00034 0.00041 0.93436 D23 -1.08768 0.00000 0.00009 0.00031 0.00040 -1.08728 D24 3.05993 0.00001 0.00009 0.00032 0.00041 3.06034 D25 -1.20384 0.00000 0.00006 0.00025 0.00031 -1.20353 D26 3.05772 0.00000 0.00007 0.00022 0.00029 3.05802 D27 0.92215 0.00000 0.00007 0.00024 0.00031 0.92246 D28 3.03765 0.00000 0.00009 0.00027 0.00037 3.03801 D29 1.01603 0.00000 0.00011 0.00024 0.00035 1.01638 D30 -1.11954 0.00000 0.00011 0.00026 0.00036 -1.11918 D31 -1.62214 0.00001 -0.00005 -0.00014 -0.00018 -1.62233 D32 0.47077 0.00000 -0.00005 -0.00022 -0.00027 0.47051 D33 2.53693 -0.00001 -0.00008 -0.00021 -0.00029 2.53664 D34 1.02707 0.00000 0.00000 0.00006 0.00006 1.02713 D35 -1.06743 0.00000 0.00000 0.00007 0.00007 -1.06736 D36 3.12645 0.00000 0.00000 0.00007 0.00007 3.12652 D37 -3.14024 0.00000 0.00002 0.00004 0.00006 -3.14017 D38 1.04845 0.00000 0.00003 0.00005 0.00008 1.04853 D39 -1.04085 0.00000 0.00003 0.00005 0.00008 -1.04078 D40 -1.09059 0.00000 0.00001 0.00006 0.00006 -1.09052 D41 3.09810 0.00000 0.00001 0.00006 0.00008 3.09818 D42 1.00880 0.00000 0.00001 0.00006 0.00007 1.00887 D43 1.48181 0.00000 0.00021 -0.00032 -0.00010 1.48170 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001340 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-1.443555D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0881 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0903 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5131 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0906 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5274 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4628 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0933 -DE/DX = 0.0 ! ! R9 R(7,9) 1.524 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4223 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0929 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5224 -DE/DX = 0.0 ! ! R14 R(12,13) 1.088 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0909 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0892 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3002 -DE/DX = 0.0 ! ! R18 R(18,19) 1.42 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9651 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.8183 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.0032 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.4679 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0223 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9419 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.5236 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.5179 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.9455 -DE/DX = 0.0 ! ! A9 A(2,5,16) 108.9305 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.6786 -DE/DX = 0.0 ! ! A11 A(6,5,16) 105.52 -DE/DX = 0.0 ! ! A12 A(7,5,16) 105.6568 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.7878 -DE/DX = 0.0 ! ! A14 A(5,7,9) 111.9814 -DE/DX = 0.0 ! ! A15 A(5,7,18) 110.1493 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.1595 -DE/DX = 0.0 ! ! A17 A(8,7,18) 108.0363 -DE/DX = 0.0 ! ! A18 A(9,7,18) 106.6085 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.7076 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.4763 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.6143 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8443 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.7273 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.2884 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.9346 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.8695 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.6114 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.008 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.3665 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9401 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.1821 -DE/DX = 0.0 ! ! A32 A(7,18,19) 109.8672 -DE/DX = 0.0 ! ! A33 A(18,19,20) 102.3137 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -54.6577 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 70.9767 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -170.7164 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -175.4213 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -49.7869 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 68.5199 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 64.1825 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -170.1831 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -51.8763 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 56.9129 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -65.7843 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 175.7625 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -176.505 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 60.7978 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -57.6554 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -63.2168 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 174.0861 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) 55.6329 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 72.4783 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -47.3686 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -163.5227 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 53.5109 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -62.3195 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 175.3214 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -68.9749 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 175.1946 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 52.8355 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) 174.0444 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) 58.214 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) -64.1451 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) -92.942 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) 26.9734 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) 145.3555 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 58.8468 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -61.1592 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) 179.1326 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -179.9223 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 60.0717 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -59.6365 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -62.486 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 177.5081 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 57.7999 -DE/DX = 0.0 ! ! D43 D(7,18,19,20) 84.9013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.531810 -2.741866 0.032609 2 6 0 1.137060 -1.937728 0.446067 3 1 0 0.963307 -1.883808 1.521129 4 1 0 2.183127 -2.178212 0.267500 5 6 0 0.799013 -0.623322 -0.223012 6 1 0 0.892507 -0.690813 -1.307519 7 6 0 -0.568530 -0.048386 0.140552 8 1 0 -0.640656 0.078125 1.224067 9 6 0 -1.708338 -0.925833 -0.362802 10 1 0 -1.550960 -1.943301 -0.004209 11 1 0 -1.660419 -0.963658 -1.453985 12 6 0 -3.074147 -0.427356 0.088652 13 1 0 -3.252397 0.587640 -0.260368 14 1 0 -3.147615 -0.427508 1.177059 15 1 0 -3.864185 -1.068012 -0.301043 16 8 0 1.774167 0.385018 0.191925 17 8 0 2.938939 0.195355 -0.353902 18 8 0 -0.740109 1.227489 -0.464177 19 8 0 -0.329940 2.246927 0.435255 20 1 0 0.621166 2.290162 0.277460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088078 0.000000 3 H 1.771481 1.090347 0.000000 4 H 1.760605 1.088106 1.773759 0.000000 5 C 2.150574 1.513145 2.158204 2.138705 0.000000 6 H 2.476463 2.165565 3.070750 2.521655 1.090620 7 C 2.911569 2.563590 2.760669 3.481938 1.527385 8 H 3.278200 2.798075 2.551494 3.738961 2.158405 9 C 2.910771 3.126419 3.406553 4.136331 2.529400 10 H 2.230917 2.725479 2.941383 3.751322 2.704181 11 H 3.190274 3.519218 4.072090 4.383092 2.771268 12 C 4.285209 4.488121 4.524851 5.544043 3.890617 13 H 5.048927 5.113108 5.201341 6.121560 4.228681 14 H 4.494907 4.601474 4.374800 5.684107 4.192185 15 H 4.715706 5.130988 5.224033 6.174607 4.685003 16 O 3.368418 2.421909 2.751699 2.596750 1.462822 17 O 3.817188 2.904610 3.426628 2.567336 2.294917 18 O 4.197661 3.790898 4.064879 4.547468 2.419206 19 O 5.078661 4.434360 4.462576 5.091710 3.153757 20 H 5.038773 4.262585 4.368729 4.733517 2.961501 6 7 8 9 10 6 H 0.000000 7 C 2.155053 0.000000 8 H 3.057905 1.093258 0.000000 9 C 2.777071 1.523956 2.160099 0.000000 10 H 3.039388 2.139353 2.534458 1.090229 0.000000 11 H 2.571639 2.138339 3.049129 1.092890 1.753149 12 C 4.213436 2.534645 2.732500 1.522407 2.151002 13 H 4.462196 2.787186 3.047022 2.164535 3.060420 14 H 4.750268 2.805310 2.557874 2.165876 2.498466 15 H 4.876617 3.477928 3.745762 2.161413 2.491034 16 O 2.045256 2.383004 2.644025 3.762166 4.063990 17 O 2.425400 3.550526 3.913723 4.780620 4.985512 18 O 2.656415 1.422320 2.044774 2.363163 3.304991 19 O 3.627941 2.326421 2.328621 3.550110 4.386574 20 H 3.387033 2.627342 2.716867 4.022331 4.766517 11 12 13 14 15 11 H 0.000000 12 C 2.160087 0.000000 13 H 2.523023 1.088028 0.000000 14 H 3.069463 1.090884 1.762867 0.000000 15 H 2.489327 1.089249 1.765538 1.763095 0.000000 16 O 4.040338 4.916987 5.050937 5.084745 5.843400 17 O 4.869044 6.061421 6.204456 6.306976 6.919638 18 O 2.574455 2.914080 2.600488 3.350934 3.880179 19 O 3.955662 3.847414 3.431891 3.955019 4.901209 20 H 4.334844 4.590848 4.265246 4.732729 5.632972 16 17 18 19 20 16 O 0.000000 17 O 1.300228 0.000000 18 O 2.731631 3.822676 0.000000 19 O 2.820138 3.939199 1.420025 0.000000 20 H 2.228519 3.187303 1.879459 0.965076 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 0.555904 -2.734030 0.025075 2 6 0 1.156288 -1.925951 0.437942 3 1 0 0.985066 -1.874709 1.513542 4 1 0 2.203622 -2.158424 0.256225 5 6 0 0.806668 -0.613231 -0.228496 6 1 0 0.897708 -0.678627 -1.313340 7 6 0 -0.564114 -0.048942 0.139528 8 1 0 -0.634228 0.075631 1.223400 9 6 0 -1.698739 -0.934186 -0.361881 10 1 0 -1.532832 -1.950918 -0.005049 11 1 0 -1.653509 -0.970247 -1.453239 12 6 0 -3.066978 -0.446454 0.093927 13 1 0 -3.253712 0.567638 -0.253279 14 1 0 -3.137482 -0.448556 1.182528 15 1 0 -3.853294 -1.092461 -0.294463 16 8 0 1.775431 0.401792 0.185116 17 8 0 2.940089 0.221493 -0.364116 18 8 0 -0.746810 1.226401 -0.463062 19 8 0 -0.341778 2.247698 0.436588 20 1 0 0.608548 2.298203 0.276272 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2868000 1.1333756 0.8148843 ********************************************************************** 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 -- -19.38476 -19.33429 -19.31833 -19.30980 -10.36626 Alpha occ. eigenvalues -- -10.35787 -10.30285 -10.30058 -10.28050 -1.32016 Alpha occ. eigenvalues -- -1.24162 -1.03303 -0.99445 -0.89807 -0.86384 Alpha occ. eigenvalues -- -0.79259 -0.72919 -0.69803 -0.65300 -0.62657 Alpha occ. eigenvalues -- -0.61632 -0.60184 -0.56090 -0.55088 -0.53960 Alpha occ. eigenvalues -- -0.51946 -0.50823 -0.49844 -0.48645 -0.46838 Alpha occ. eigenvalues -- -0.45048 -0.44127 -0.43414 -0.38849 -0.38073 Alpha occ. eigenvalues -- -0.37449 -0.36630 Alpha virt. eigenvalues -- 0.02714 0.03559 0.03643 0.04385 0.05340 Alpha virt. eigenvalues -- 0.05604 0.05736 0.06127 0.06779 0.07986 Alpha virt. eigenvalues -- 0.08026 0.09972 0.10422 0.11009 0.11416 Alpha virt. eigenvalues -- 0.11473 0.11718 0.12038 0.12408 0.12969 Alpha virt. eigenvalues -- 0.13280 0.13868 0.14472 0.14756 0.15167 Alpha virt. eigenvalues -- 0.15598 0.15853 0.16547 0.16706 0.17650 Alpha virt. eigenvalues -- 0.18451 0.18942 0.19701 0.20033 0.20693 Alpha virt. eigenvalues -- 0.21193 0.21542 0.21849 0.22343 0.22732 Alpha virt. eigenvalues -- 0.23140 0.23554 0.24250 0.24595 0.24983 Alpha virt. eigenvalues -- 0.25734 0.26490 0.26587 0.26908 0.27732 Alpha virt. eigenvalues -- 0.27865 0.29258 0.29601 0.30289 0.30962 Alpha virt. eigenvalues -- 0.31536 0.31631 0.32112 0.32682 0.33449 Alpha virt. eigenvalues -- 0.33539 0.34138 0.34947 0.35215 0.35826 Alpha virt. eigenvalues -- 0.36224 0.36371 0.36825 0.37345 0.37891 Alpha virt. eigenvalues -- 0.38193 0.38494 0.38667 0.39467 0.39704 Alpha virt. eigenvalues -- 0.39844 0.41153 0.41539 0.42070 0.42824 Alpha virt. eigenvalues -- 0.43133 0.43387 0.44077 0.44303 0.44565 Alpha virt. eigenvalues -- 0.44752 0.45412 0.46415 0.46628 0.47010 Alpha virt. eigenvalues -- 0.47581 0.48141 0.48701 0.49512 0.49792 Alpha virt. eigenvalues -- 0.50457 0.50942 0.52108 0.52431 0.53023 Alpha virt. eigenvalues -- 0.53093 0.53950 0.54185 0.54899 0.55675 Alpha virt. eigenvalues -- 0.55770 0.57025 0.57789 0.58127 0.59054 Alpha virt. eigenvalues -- 0.59733 0.60197 0.60478 0.61083 0.61294 Alpha virt. eigenvalues -- 0.62025 0.62879 0.63231 0.64275 0.64830 Alpha virt. eigenvalues -- 0.65784 0.66452 0.67202 0.68066 0.68997 Alpha virt. eigenvalues -- 0.70028 0.70623 0.71163 0.71917 0.73323 Alpha virt. eigenvalues -- 0.74319 0.74626 0.74951 0.75850 0.76473 Alpha virt. eigenvalues -- 0.76984 0.77792 0.78421 0.78833 0.79719 Alpha virt. eigenvalues -- 0.80592 0.81049 0.81867 0.82055 0.82567 Alpha virt. eigenvalues -- 0.83391 0.84112 0.84408 0.84927 0.85316 Alpha virt. eigenvalues -- 0.86186 0.86620 0.87305 0.87921 0.87980 Alpha virt. eigenvalues -- 0.89054 0.90070 0.90904 0.91116 0.91619 Alpha virt. eigenvalues -- 0.92299 0.93094 0.93290 0.93759 0.94214 Alpha virt. eigenvalues -- 0.95143 0.96164 0.97208 0.97897 0.97987 Alpha virt. eigenvalues -- 0.98713 0.98758 0.99900 1.00213 1.00977 Alpha virt. eigenvalues -- 1.01574 1.02429 1.02575 1.04235 1.04836 Alpha virt. eigenvalues -- 1.05214 1.05538 1.06776 1.07429 1.08311 Alpha virt. eigenvalues -- 1.09031 1.09436 1.09725 1.10604 1.10894 Alpha virt. eigenvalues -- 1.11551 1.12367 1.12994 1.13373 1.14021 Alpha virt. eigenvalues -- 1.14658 1.15152 1.15946 1.16814 1.18589 Alpha virt. eigenvalues -- 1.19527 1.20033 1.21085 1.21406 1.22308 Alpha virt. eigenvalues -- 1.23075 1.23570 1.23994 1.25026 1.25603 Alpha virt. eigenvalues -- 1.26091 1.27400 1.28456 1.29672 1.30162 Alpha virt. eigenvalues -- 1.30957 1.32304 1.32598 1.33765 1.34321 Alpha virt. eigenvalues -- 1.35718 1.36168 1.36631 1.37317 1.37839 Alpha virt. eigenvalues -- 1.38615 1.39927 1.40693 1.41453 1.42790 Alpha virt. eigenvalues -- 1.43285 1.44855 1.45080 1.45729 1.46257 Alpha virt. eigenvalues -- 1.48456 1.48810 1.50011 1.50104 1.50624 Alpha virt. eigenvalues -- 1.51070 1.52097 1.53155 1.53501 1.54216 Alpha virt. eigenvalues -- 1.54546 1.55790 1.56054 1.56713 1.57265 Alpha virt. eigenvalues -- 1.57563 1.57776 1.58858 1.60141 1.60517 Alpha virt. eigenvalues -- 1.60903 1.61939 1.62498 1.63464 1.63835 Alpha virt. eigenvalues -- 1.64940 1.66031 1.66866 1.68023 1.68516 Alpha virt. eigenvalues -- 1.69205 1.69769 1.70289 1.72108 1.72528 Alpha virt. eigenvalues -- 1.73385 1.73991 1.74766 1.75617 1.76927 Alpha virt. eigenvalues -- 1.77586 1.78237 1.78985 1.79818 1.80569 Alpha virt. eigenvalues -- 1.80919 1.82256 1.82867 1.83703 1.84439 Alpha virt. eigenvalues -- 1.85853 1.87599 1.88072 1.88221 1.89600 Alpha virt. eigenvalues -- 1.90984 1.91796 1.92822 1.93851 1.94592 Alpha virt. eigenvalues -- 1.96109 1.97185 1.97705 1.98636 2.00455 Alpha virt. eigenvalues -- 2.01418 2.02132 2.03474 2.05262 2.05690 Alpha virt. eigenvalues -- 2.06766 2.07940 2.09087 2.09831 2.10263 Alpha virt. eigenvalues -- 2.10795 2.12336 2.12882 2.13946 2.14619 Alpha virt. eigenvalues -- 2.15254 2.16375 2.17673 2.18495 2.19914 Alpha virt. eigenvalues -- 2.20541 2.21534 2.22486 2.23347 2.24099 Alpha virt. eigenvalues -- 2.24367 2.27268 2.27854 2.28274 2.28858 Alpha virt. eigenvalues -- 2.30966 2.32123 2.32941 2.33572 2.35421 Alpha virt. eigenvalues -- 2.37065 2.38529 2.39864 2.40520 2.41619 Alpha virt. eigenvalues -- 2.42766 2.44240 2.44888 2.48031 2.48626 Alpha virt. eigenvalues -- 2.49540 2.51580 2.52352 2.54200 2.56030 Alpha virt. eigenvalues -- 2.56504 2.59225 2.59962 2.62157 2.63372 Alpha virt. eigenvalues -- 2.66078 2.66796 2.70644 2.71911 2.72266 Alpha virt. eigenvalues -- 2.74726 2.75160 2.77685 2.79598 2.81060 Alpha virt. eigenvalues -- 2.84885 2.86065 2.87979 2.88384 2.90251 Alpha virt. eigenvalues -- 2.91126 2.92557 2.97210 2.98565 3.01136 Alpha virt. eigenvalues -- 3.03186 3.04160 3.06406 3.08383 3.08666 Alpha virt. eigenvalues -- 3.13128 3.14942 3.15723 3.18210 3.20882 Alpha virt. eigenvalues -- 3.23107 3.24632 3.24756 3.25643 3.27843 Alpha virt. eigenvalues -- 3.28593 3.30992 3.31850 3.32866 3.34393 Alpha virt. eigenvalues -- 3.35424 3.36566 3.38649 3.40517 3.42293 Alpha virt. eigenvalues -- 3.43380 3.44363 3.45936 3.47096 3.48485 Alpha virt. eigenvalues -- 3.49147 3.50274 3.51562 3.52134 3.53413 Alpha virt. eigenvalues -- 3.55663 3.56326 3.57373 3.58938 3.60368 Alpha virt. eigenvalues -- 3.61395 3.63266 3.64280 3.66196 3.66290 Alpha virt. eigenvalues -- 3.67924 3.69782 3.71111 3.72863 3.73850 Alpha virt. eigenvalues -- 3.74375 3.74815 3.76644 3.77299 3.77808 Alpha virt. eigenvalues -- 3.80255 3.81272 3.82329 3.84562 3.85108 Alpha virt. eigenvalues -- 3.86858 3.88751 3.89408 3.91842 3.92490 Alpha virt. eigenvalues -- 3.94133 3.95761 3.96969 3.99501 4.01306 Alpha virt. eigenvalues -- 4.01486 4.03065 4.04569 4.05416 4.05942 Alpha virt. eigenvalues -- 4.06884 4.07970 4.08770 4.10258 4.11299 Alpha virt. eigenvalues -- 4.12492 4.13600 4.16438 4.17275 4.18702 Alpha virt. eigenvalues -- 4.20149 4.21010 4.23234 4.26185 4.26751 Alpha virt. eigenvalues -- 4.28669 4.28947 4.31235 4.32752 4.33551 Alpha virt. eigenvalues -- 4.35982 4.36644 4.37422 4.39194 4.40632 Alpha virt. eigenvalues -- 4.44510 4.45060 4.46625 4.48203 4.50718 Alpha virt. eigenvalues -- 4.51841 4.52885 4.53981 4.56807 4.57864 Alpha virt. eigenvalues -- 4.58855 4.60388 4.61044 4.61747 4.63275 Alpha virt. eigenvalues -- 4.64078 4.66101 4.67763 4.68270 4.72159 Alpha virt. eigenvalues -- 4.73026 4.73224 4.75396 4.76711 4.78223 Alpha virt. eigenvalues -- 4.84200 4.84361 4.86837 4.87830 4.87915 Alpha virt. eigenvalues -- 4.91269 4.92261 4.93333 4.94505 4.95234 Alpha virt. eigenvalues -- 4.97244 4.99082 5.01136 5.02600 5.03888 Alpha virt. eigenvalues -- 5.05340 5.08701 5.10341 5.10888 5.11799 Alpha virt. eigenvalues -- 5.12983 5.13807 5.15507 5.18887 5.19477 Alpha virt. eigenvalues -- 5.19884 5.21184 5.22257 5.24614 5.25686 Alpha virt. eigenvalues -- 5.26436 5.28510 5.30720 5.31477 5.35625 Alpha virt. eigenvalues -- 5.37712 5.40618 5.42481 5.44886 5.47070 Alpha virt. eigenvalues -- 5.49255 5.51694 5.52539 5.55159 5.57893 Alpha virt. eigenvalues -- 5.61731 5.63134 5.66951 5.69553 5.72354 Alpha virt. eigenvalues -- 5.75535 5.77603 5.80687 5.86173 5.88536 Alpha virt. eigenvalues -- 5.91439 5.93042 5.95329 5.96161 5.97864 Alpha virt. eigenvalues -- 5.98961 6.01635 6.03796 6.06346 6.09042 Alpha virt. eigenvalues -- 6.18317 6.20454 6.23421 6.25373 6.26726 Alpha virt. eigenvalues -- 6.30089 6.30293 6.37202 6.37618 6.41461 Alpha virt. eigenvalues -- 6.47628 6.49698 6.50887 6.51615 6.54599 Alpha virt. eigenvalues -- 6.55482 6.57996 6.59142 6.61943 6.63496 Alpha virt. eigenvalues -- 6.66024 6.67812 6.70298 6.74098 6.76249 Alpha virt. eigenvalues -- 6.77247 6.80698 6.84599 6.90754 6.92734 Alpha virt. eigenvalues -- 6.93956 6.97943 6.99011 7.00381 7.06269 Alpha virt. eigenvalues -- 7.07357 7.09791 7.12758 7.17761 7.18750 Alpha virt. eigenvalues -- 7.23040 7.25806 7.28728 7.31562 7.37168 Alpha virt. eigenvalues -- 7.43811 7.45907 7.48857 7.66903 7.75767 Alpha virt. eigenvalues -- 7.82452 7.86577 7.95687 8.21847 8.32123 Alpha virt. eigenvalues -- 8.35633 13.46915 15.15134 15.36265 15.71043 Alpha virt. eigenvalues -- 17.36172 17.44591 17.66796 18.06729 18.99274 Beta occ. eigenvalues -- -19.37609 -19.31833 -19.31728 -19.30978 -10.36659 Beta occ. eigenvalues -- -10.35785 -10.30287 -10.30034 -10.28050 -1.29202 Beta occ. eigenvalues -- -1.24130 -1.03048 -0.96873 -0.89297 -0.85525 Beta occ. eigenvalues -- -0.79096 -0.72263 -0.69705 -0.64965 -0.61342 Beta occ. eigenvalues -- -0.60719 -0.56687 -0.55657 -0.54367 -0.53038 Beta occ. eigenvalues -- -0.51846 -0.49840 -0.49084 -0.48249 -0.45609 Beta occ. eigenvalues -- -0.44567 -0.44036 -0.43359 -0.38551 -0.36901 Beta occ. eigenvalues -- -0.35820 Beta virt. eigenvalues -- -0.04314 0.02734 0.03594 0.03666 0.04417 Beta virt. eigenvalues -- 0.05415 0.05612 0.05755 0.06173 0.06817 Beta virt. eigenvalues -- 0.08045 0.08086 0.10003 0.10436 0.11051 Beta virt. eigenvalues -- 0.11441 0.11544 0.11867 0.12120 0.12505 Beta virt. eigenvalues -- 0.13024 0.13332 0.13974 0.14510 0.14874 Beta virt. eigenvalues -- 0.15222 0.15663 0.15860 0.16559 0.16778 Beta virt. eigenvalues -- 0.17860 0.18560 0.19109 0.19727 0.20135 Beta virt. eigenvalues -- 0.20779 0.21352 0.21627 0.21998 0.22567 Beta virt. eigenvalues -- 0.22938 0.23472 0.23562 0.24360 0.24799 Beta virt. eigenvalues -- 0.25050 0.25931 0.26510 0.26730 0.27097 Beta virt. eigenvalues -- 0.27814 0.27962 0.29326 0.29690 0.30355 Beta virt. eigenvalues -- 0.31027 0.31566 0.31803 0.32249 0.32715 Beta virt. eigenvalues -- 0.33480 0.33564 0.34175 0.34999 0.35283 Beta virt. eigenvalues -- 0.35870 0.36274 0.36447 0.36891 0.37361 Beta virt. eigenvalues -- 0.37937 0.38231 0.38525 0.38681 0.39489 Beta virt. eigenvalues -- 0.39729 0.39889 0.41189 0.41568 0.42093 Beta virt. eigenvalues -- 0.42874 0.43142 0.43407 0.44111 0.44344 Beta virt. eigenvalues -- 0.44613 0.44773 0.45460 0.46494 0.46655 Beta virt. eigenvalues -- 0.47071 0.47606 0.48180 0.48732 0.49526 Beta virt. eigenvalues -- 0.49818 0.50483 0.50949 0.52131 0.52444 Beta virt. eigenvalues -- 0.53055 0.53122 0.54001 0.54208 0.54978 Beta virt. eigenvalues -- 0.55723 0.55803 0.57069 0.57839 0.58139 Beta virt. eigenvalues -- 0.59164 0.59747 0.60239 0.60552 0.61131 Beta virt. eigenvalues -- 0.61389 0.62108 0.62925 0.63278 0.64336 Beta virt. eigenvalues -- 0.64872 0.65804 0.66526 0.67292 0.68134 Beta virt. eigenvalues -- 0.69068 0.70153 0.70787 0.71217 0.71941 Beta virt. eigenvalues -- 0.73400 0.74507 0.74716 0.75023 0.75985 Beta virt. eigenvalues -- 0.76600 0.77128 0.77846 0.78459 0.78958 Beta virt. eigenvalues -- 0.79887 0.80634 0.81090 0.81943 0.82413 Beta virt. eigenvalues -- 0.82710 0.83481 0.84218 0.84465 0.84950 Beta virt. eigenvalues -- 0.85375 0.86233 0.86712 0.87360 0.87960 Beta virt. eigenvalues -- 0.88057 0.89128 0.90150 0.90994 0.91173 Beta virt. eigenvalues -- 0.91657 0.92348 0.93169 0.93448 0.93830 Beta virt. eigenvalues -- 0.94318 0.95211 0.96245 0.97237 0.98035 Beta virt. eigenvalues -- 0.98112 0.98770 0.98803 0.99920 1.00293 Beta virt. eigenvalues -- 1.01021 1.01598 1.02491 1.02639 1.04325 Beta virt. eigenvalues -- 1.04858 1.05326 1.05660 1.06824 1.07556 Beta virt. eigenvalues -- 1.08424 1.09133 1.09484 1.09824 1.10691 Beta virt. eigenvalues -- 1.10918 1.11575 1.12421 1.13043 1.13399 Beta virt. eigenvalues -- 1.14048 1.14690 1.15275 1.15988 1.16842 Beta virt. eigenvalues -- 1.18607 1.19592 1.20068 1.21103 1.21424 Beta virt. eigenvalues -- 1.22353 1.23158 1.23603 1.24028 1.25075 Beta virt. eigenvalues -- 1.25695 1.26107 1.27452 1.28481 1.29683 Beta virt. eigenvalues -- 1.30447 1.31027 1.32324 1.32682 1.33819 Beta virt. eigenvalues -- 1.34428 1.35759 1.36399 1.36700 1.37349 Beta virt. eigenvalues -- 1.37880 1.38632 1.39990 1.40799 1.41791 Beta virt. eigenvalues -- 1.42846 1.43382 1.44901 1.45135 1.45803 Beta virt. eigenvalues -- 1.46277 1.48661 1.49050 1.50148 1.50184 Beta virt. eigenvalues -- 1.50682 1.51204 1.52317 1.53236 1.53592 Beta virt. eigenvalues -- 1.54245 1.54598 1.55854 1.56146 1.56798 Beta virt. eigenvalues -- 1.57289 1.57613 1.57858 1.58971 1.60188 Beta virt. eigenvalues -- 1.60541 1.60942 1.62006 1.62607 1.63630 Beta virt. eigenvalues -- 1.63866 1.64967 1.66056 1.66945 1.68072 Beta virt. eigenvalues -- 1.68574 1.69296 1.69790 1.70353 1.72213 Beta virt. eigenvalues -- 1.72628 1.73479 1.74027 1.74820 1.75706 Beta virt. eigenvalues -- 1.76987 1.77665 1.78288 1.79033 1.79950 Beta virt. eigenvalues -- 1.80686 1.80926 1.82311 1.82991 1.83749 Beta virt. eigenvalues -- 1.84487 1.85949 1.87666 1.88150 1.88348 Beta virt. eigenvalues -- 1.89678 1.91075 1.91869 1.92878 1.94011 Beta virt. eigenvalues -- 1.94736 1.96514 1.97478 1.97787 1.98801 Beta virt. eigenvalues -- 2.00510 2.01520 2.02253 2.03700 2.05367 Beta virt. eigenvalues -- 2.05922 2.07282 2.08213 2.09202 2.10175 Beta virt. eigenvalues -- 2.10585 2.11358 2.12666 2.12987 2.14153 Beta virt. eigenvalues -- 2.14807 2.15388 2.16894 2.18002 2.18832 Beta virt. eigenvalues -- 2.20497 2.20940 2.21726 2.22794 2.23594 Beta virt. eigenvalues -- 2.24535 2.24863 2.27584 2.28123 2.28696 Beta virt. eigenvalues -- 2.29279 2.31132 2.32445 2.33125 2.33758 Beta virt. eigenvalues -- 2.35600 2.37193 2.38691 2.40230 2.40928 Beta virt. eigenvalues -- 2.41796 2.43030 2.44461 2.45115 2.48332 Beta virt. eigenvalues -- 2.48848 2.49670 2.51723 2.52504 2.54420 Beta virt. eigenvalues -- 2.56333 2.56776 2.59512 2.60172 2.62308 Beta virt. eigenvalues -- 2.63641 2.66291 2.66966 2.70938 2.72012 Beta virt. eigenvalues -- 2.72460 2.74999 2.75519 2.77805 2.79900 Beta virt. eigenvalues -- 2.81144 2.85093 2.86323 2.88117 2.88716 Beta virt. eigenvalues -- 2.90422 2.91503 2.92986 2.97376 2.98743 Beta virt. eigenvalues -- 3.01401 3.03349 3.04259 3.06669 3.08639 Beta virt. eigenvalues -- 3.09117 3.13293 3.15069 3.15813 3.18273 Beta virt. eigenvalues -- 3.21039 3.23233 3.24712 3.24826 3.25700 Beta virt. eigenvalues -- 3.27919 3.29958 3.31271 3.31947 3.33036 Beta virt. eigenvalues -- 3.34431 3.35506 3.36911 3.38777 3.40631 Beta virt. eigenvalues -- 3.42461 3.43494 3.44453 3.46082 3.47180 Beta virt. eigenvalues -- 3.48523 3.49221 3.50327 3.51617 3.52207 Beta virt. eigenvalues -- 3.53688 3.55711 3.56357 3.57409 3.59027 Beta virt. eigenvalues -- 3.60435 3.61459 3.63354 3.64356 3.66241 Beta virt. eigenvalues -- 3.66350 3.68000 3.69819 3.71127 3.72922 Beta virt. eigenvalues -- 3.73909 3.74405 3.74916 3.76676 3.77338 Beta virt. eigenvalues -- 3.77853 3.80279 3.81300 3.82450 3.84632 Beta virt. eigenvalues -- 3.85150 3.86877 3.88927 3.89486 3.91870 Beta virt. eigenvalues -- 3.92594 3.94204 3.95827 3.97023 3.99567 Beta virt. eigenvalues -- 4.01368 4.01550 4.03254 4.04622 4.05462 Beta virt. eigenvalues -- 4.05978 4.06947 4.08049 4.08805 4.10317 Beta virt. eigenvalues -- 4.11339 4.12841 4.13658 4.16571 4.17306 Beta virt. eigenvalues -- 4.18785 4.20468 4.21079 4.23321 4.26462 Beta virt. eigenvalues -- 4.26832 4.28708 4.29190 4.31371 4.32942 Beta virt. eigenvalues -- 4.33761 4.36173 4.36771 4.38077 4.39392 Beta virt. eigenvalues -- 4.40912 4.44545 4.45535 4.46808 4.48536 Beta virt. eigenvalues -- 4.50790 4.52130 4.53990 4.54208 4.56942 Beta virt. eigenvalues -- 4.58023 4.60105 4.60680 4.61442 4.61763 Beta virt. eigenvalues -- 4.63345 4.64402 4.66180 4.67897 4.68354 Beta virt. eigenvalues -- 4.72338 4.73117 4.73385 4.75921 4.76984 Beta virt. eigenvalues -- 4.78310 4.84365 4.84443 4.87253 4.87886 Beta virt. eigenvalues -- 4.87988 4.91616 4.92333 4.93431 4.94578 Beta virt. eigenvalues -- 4.95347 4.97448 4.99200 5.01190 5.02685 Beta virt. eigenvalues -- 5.04168 5.05401 5.08794 5.10414 5.10936 Beta virt. eigenvalues -- 5.11855 5.13016 5.13941 5.15549 5.18954 Beta virt. eigenvalues -- 5.19542 5.19983 5.21246 5.22331 5.24665 Beta virt. eigenvalues -- 5.25713 5.26483 5.28546 5.30750 5.31502 Beta virt. eigenvalues -- 5.35665 5.37776 5.40670 5.42489 5.44903 Beta virt. eigenvalues -- 5.47088 5.49300 5.51736 5.52589 5.55208 Beta virt. eigenvalues -- 5.57945 5.61854 5.63251 5.67094 5.69701 Beta virt. eigenvalues -- 5.72505 5.75675 5.77695 5.80930 5.86790 Beta virt. eigenvalues -- 5.88630 5.91559 5.93241 5.96094 5.96667 Beta virt. eigenvalues -- 5.98677 5.99172 6.01943 6.04598 6.06457 Beta virt. eigenvalues -- 6.10195 6.18409 6.23887 6.24868 6.26812 Beta virt. eigenvalues -- 6.28427 6.31034 6.32263 6.37420 6.38112 Beta virt. eigenvalues -- 6.43172 6.48560 6.50796 6.51582 6.52030 Beta virt. eigenvalues -- 6.54901 6.56152 6.58341 6.59746 6.63220 Beta virt. eigenvalues -- 6.64386 6.67306 6.67969 6.71349 6.75903 Beta virt. eigenvalues -- 6.77875 6.81186 6.83860 6.85623 6.91524 Beta virt. eigenvalues -- 6.93700 6.94376 6.98283 7.00609 7.03650 Beta virt. eigenvalues -- 7.06640 7.08258 7.10596 7.13590 7.19194 Beta virt. eigenvalues -- 7.20516 7.23967 7.26851 7.30159 7.33121 Beta virt. eigenvalues -- 7.38654 7.43979 7.46738 7.51084 7.66983 Beta virt. eigenvalues -- 7.76054 7.82674 7.87063 7.96901 8.21867 Beta virt. eigenvalues -- 8.32896 8.35890 13.49861 15.16479 15.36271 Beta virt. eigenvalues -- 15.71072 17.36174 17.44586 17.66807 18.06743 Beta virt. eigenvalues -- 18.99269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.398090 0.280855 -0.027027 -0.035106 0.070222 0.032611 2 C 0.280855 6.296107 0.362670 0.580034 -0.313298 -0.300487 3 H -0.027027 0.362670 0.442045 -0.009196 -0.001984 -0.000162 4 H -0.035106 0.580034 -0.009196 0.449999 -0.121922 -0.083690 5 C 0.070222 -0.313298 -0.001984 -0.121922 6.366181 0.418177 6 H 0.032611 -0.300487 -0.000162 -0.083690 0.418177 0.829577 7 C 0.003769 0.036079 -0.014974 0.001653 -0.219199 -0.179306 8 H 0.015958 -0.087882 -0.049855 -0.007431 -0.202948 0.028352 9 C -0.000335 0.010492 -0.000145 0.000240 -0.045616 -0.017341 10 H -0.006983 -0.000345 0.002343 -0.001779 -0.001473 0.009430 11 H 0.000353 0.018158 -0.001485 0.003311 -0.082275 -0.039690 12 C -0.002727 0.000478 0.003820 -0.001138 -0.022492 0.008012 13 H -0.000396 0.000315 0.000462 0.000019 0.010787 0.001280 14 H -0.000263 0.000070 0.001555 -0.000127 0.006200 0.000734 15 H 0.000114 0.000086 -0.000025 -0.000092 -0.002041 -0.000718 16 O -0.012271 0.135679 0.026868 0.021928 -0.076480 -0.072585 17 O -0.005159 0.014186 0.009183 -0.013528 -0.114842 0.084795 18 O 0.002275 0.003919 0.002822 -0.002788 0.061981 0.053452 19 O -0.000037 0.002671 -0.000516 0.000391 -0.015651 -0.007444 20 H -0.000136 -0.001888 -0.000762 -0.000122 0.005048 -0.004578 7 8 9 10 11 12 1 H 0.003769 0.015958 -0.000335 -0.006983 0.000353 -0.002727 2 C 0.036079 -0.087882 0.010492 -0.000345 0.018158 0.000478 3 H -0.014974 -0.049855 -0.000145 0.002343 -0.001485 0.003820 4 H 0.001653 -0.007431 0.000240 -0.001779 0.003311 -0.001138 5 C -0.219199 -0.202948 -0.045616 -0.001473 -0.082275 -0.022492 6 H -0.179306 0.028352 -0.017341 0.009430 -0.039690 0.008012 7 C 5.612442 0.261232 -0.110913 -0.019778 -0.030126 0.031493 8 H 0.261232 0.883490 -0.065799 -0.008026 0.010838 -0.034612 9 C -0.110913 -0.065799 5.916726 0.379493 0.495179 -0.017598 10 H -0.019778 -0.008026 0.379493 0.408194 -0.046869 -0.030870 11 H -0.030126 0.010838 0.495179 -0.046869 0.506703 -0.031820 12 C 0.031493 -0.034612 -0.017598 -0.030870 -0.031820 5.917120 13 H -0.016852 -0.019605 0.013300 0.006519 -0.014668 0.371270 14 H -0.000949 -0.023682 0.010603 0.001116 -0.006594 0.383402 15 H -0.002870 -0.000356 -0.032950 -0.010390 0.012532 0.423588 16 O -0.037294 -0.023462 0.022167 0.002101 0.006252 -0.000846 17 O -0.054502 -0.001479 -0.002341 0.000109 -0.001188 0.000171 18 O -0.137896 -0.116578 0.042997 -0.012549 0.001544 0.014075 19 O -0.075302 0.004728 -0.012626 0.000822 -0.004503 0.012570 20 H -0.016399 0.017330 0.003617 0.000579 -0.000200 -0.003190 13 14 15 16 17 18 1 H -0.000396 -0.000263 0.000114 -0.012271 -0.005159 0.002275 2 C 0.000315 0.000070 0.000086 0.135679 0.014186 0.003919 3 H 0.000462 0.001555 -0.000025 0.026868 0.009183 0.002822 4 H 0.000019 -0.000127 -0.000092 0.021928 -0.013528 -0.002788 5 C 0.010787 0.006200 -0.002041 -0.076480 -0.114842 0.061981 6 H 0.001280 0.000734 -0.000718 -0.072585 0.084795 0.053452 7 C -0.016852 -0.000949 -0.002870 -0.037294 -0.054502 -0.137896 8 H -0.019605 -0.023682 -0.000356 -0.023462 -0.001479 -0.116578 9 C 0.013300 0.010603 -0.032950 0.022167 -0.002341 0.042997 10 H 0.006519 0.001116 -0.010390 0.002101 0.000109 -0.012549 11 H -0.014668 -0.006594 0.012532 0.006252 -0.001188 0.001544 12 C 0.371270 0.383402 0.423588 -0.000846 0.000171 0.014075 13 H 0.354778 0.016391 -0.008178 -0.000292 -0.000088 -0.013709 14 H 0.016391 0.363046 -0.002992 0.000469 -0.000011 0.000391 15 H -0.008178 -0.002992 0.368579 0.000042 0.000045 0.006179 16 O -0.000292 0.000469 0.000042 8.522521 -0.293873 -0.001278 17 O -0.000088 -0.000011 0.000045 -0.293873 8.800790 0.000743 18 O -0.013709 0.000391 0.006179 -0.001278 0.000743 8.814852 19 O 0.004186 -0.001066 -0.000521 -0.017263 0.002916 -0.201218 20 H 0.000030 -0.000584 -0.000113 0.009587 0.000967 0.031690 19 20 1 H -0.000037 -0.000136 2 C 0.002671 -0.001888 3 H -0.000516 -0.000762 4 H 0.000391 -0.000122 5 C -0.015651 0.005048 6 H -0.007444 -0.004578 7 C -0.075302 -0.016399 8 H 0.004728 0.017330 9 C -0.012626 0.003617 10 H 0.000822 0.000579 11 H -0.004503 -0.000200 12 C 0.012570 -0.003190 13 H 0.004186 0.000030 14 H -0.001066 -0.000584 15 H -0.000521 -0.000113 16 O -0.017263 0.009587 17 O 0.002916 0.000967 18 O -0.201218 0.031690 19 O 8.515232 0.178022 20 H 0.178022 0.558497 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000878 0.003518 0.001206 0.001432 -0.005328 -0.001814 2 C 0.003518 0.004403 -0.006754 -0.002223 0.019109 0.003018 3 H 0.001206 -0.006754 0.000662 -0.001923 -0.002947 0.002633 4 H 0.001432 -0.002223 -0.001923 -0.004527 0.009817 0.000715 5 C -0.005328 0.019109 -0.002947 0.009817 0.018666 -0.006528 6 H -0.001814 0.003018 0.002633 0.000715 -0.006528 0.020498 7 C 0.000062 -0.005901 0.005861 -0.004298 -0.019921 -0.005085 8 H -0.000123 0.007608 0.003712 0.000139 -0.010178 0.001074 9 C 0.000373 0.000405 -0.001082 0.000535 -0.007348 -0.001697 10 H -0.000107 -0.001020 0.000762 -0.000338 -0.000029 0.001350 11 H 0.000495 -0.000181 0.000036 -0.000158 -0.001517 0.000053 12 C -0.000050 0.000161 -0.000099 0.000072 -0.000998 -0.000454 13 H 0.000050 -0.000296 -0.000084 -0.000025 -0.000639 -0.000003 14 H 0.000046 -0.000354 -0.000065 -0.000046 -0.000180 0.000066 15 H -0.000004 0.000027 -0.000039 0.000014 -0.000228 -0.000039 16 O 0.001611 -0.019808 0.003696 -0.010084 -0.008577 -0.012212 17 O 0.000109 0.005065 -0.004282 0.008501 -0.000666 0.003472 18 O 0.000057 -0.000671 -0.000366 0.000006 -0.001463 0.000225 19 O 0.000074 -0.000255 -0.000109 -0.000059 -0.001884 -0.000035 20 H -0.000001 -0.000312 -0.000007 -0.000013 0.000498 0.000437 7 8 9 10 11 12 1 H 0.000062 -0.000123 0.000373 -0.000107 0.000495 -0.000050 2 C -0.005901 0.007608 0.000405 -0.001020 -0.000181 0.000161 3 H 0.005861 0.003712 -0.001082 0.000762 0.000036 -0.000099 4 H -0.004298 0.000139 0.000535 -0.000338 -0.000158 0.000072 5 C -0.019921 -0.010178 -0.007348 -0.000029 -0.001517 -0.000998 6 H -0.005085 0.001074 -0.001697 0.001350 0.000053 -0.000454 7 C 0.035367 -0.020718 -0.002756 0.000424 0.000794 0.002490 8 H -0.020718 0.016983 0.001035 0.006381 -0.001539 -0.005252 9 C -0.002756 0.001035 0.007536 -0.005731 0.001657 0.002514 10 H 0.000424 0.006381 -0.005731 0.007321 -0.001882 -0.002969 11 H 0.000794 -0.001539 0.001657 -0.001882 -0.001331 0.000990 12 C 0.002490 -0.005252 0.002514 -0.002969 0.000990 0.001591 13 H 0.000870 -0.001275 -0.000043 -0.000732 0.000394 0.000252 14 H 0.000618 -0.001099 -0.000392 -0.001237 0.000532 0.000536 15 H -0.000058 -0.000069 0.000501 -0.000752 0.000289 0.000702 16 O 0.035202 0.000187 0.002491 -0.000310 0.000454 0.000248 17 O -0.008476 -0.000884 -0.000938 0.000060 -0.000013 -0.000092 18 O -0.002480 0.002275 0.001855 -0.000919 0.000998 0.000382 19 O 0.000838 0.000115 0.000781 -0.000154 0.000048 0.000012 20 H -0.000983 0.001060 -0.000345 0.000050 0.000007 -0.000027 13 14 15 16 17 18 1 H 0.000050 0.000046 -0.000004 0.001611 0.000109 0.000057 2 C -0.000296 -0.000354 0.000027 -0.019808 0.005065 -0.000671 3 H -0.000084 -0.000065 -0.000039 0.003696 -0.004282 -0.000366 4 H -0.000025 -0.000046 0.000014 -0.010084 0.008501 0.000006 5 C -0.000639 -0.000180 -0.000228 -0.008577 -0.000666 -0.001463 6 H -0.000003 0.000066 -0.000039 -0.012212 0.003472 0.000225 7 C 0.000870 0.000618 -0.000058 0.035202 -0.008476 -0.002480 8 H -0.001275 -0.001099 -0.000069 0.000187 -0.000884 0.002275 9 C -0.000043 -0.000392 0.000501 0.002491 -0.000938 0.001855 10 H -0.000732 -0.001237 -0.000752 -0.000310 0.000060 -0.000919 11 H 0.000394 0.000532 0.000289 0.000454 -0.000013 0.000998 12 C 0.000252 0.000536 0.000702 0.000248 -0.000092 0.000382 13 H 0.001107 0.000473 -0.000220 0.000285 -0.000023 0.000080 14 H 0.000473 0.000960 0.000166 0.000024 -0.000002 0.000097 15 H -0.000220 0.000166 -0.000429 0.000060 -0.000015 0.000049 16 O 0.000285 0.000024 0.000060 0.445442 -0.158802 -0.001550 17 O -0.000023 -0.000002 -0.000015 -0.158802 0.875042 0.000599 18 O 0.000080 0.000097 0.000049 -0.001550 0.000599 0.000057 19 O 0.000083 -0.000031 0.000037 0.002242 -0.000276 -0.000188 20 H -0.000067 0.000004 -0.000012 -0.001359 0.000224 0.000305 19 20 1 H 0.000074 -0.000001 2 C -0.000255 -0.000312 3 H -0.000109 -0.000007 4 H -0.000059 -0.000013 5 C -0.001884 0.000498 6 H -0.000035 0.000437 7 C 0.000838 -0.000983 8 H 0.000115 0.001060 9 C 0.000781 -0.000345 10 H -0.000154 0.000050 11 H 0.000048 0.000007 12 C 0.000012 -0.000027 13 H 0.000083 -0.000067 14 H -0.000031 0.000004 15 H 0.000037 -0.000012 16 O 0.002242 -0.001359 17 O -0.000276 0.000224 18 O -0.000188 0.000305 19 O 0.002139 -0.001140 20 H -0.001140 0.001081 Mulliken charges and spin densities: 1 2 1 H 0.286193 0.000728 2 C -1.037899 0.005540 3 H 0.254362 0.000814 4 H 0.219344 -0.002464 5 C 0.281626 -0.020341 6 H 0.239581 0.005675 7 C 0.969691 0.011849 8 H 0.419788 -0.000567 9 C -0.589149 -0.000648 10 H 0.328355 0.000166 11 H 0.204549 0.000127 12 C -1.020707 0.000007 13 H 0.294451 0.000187 14 H 0.252289 0.000117 15 H 0.250082 -0.000020 16 O -0.211970 0.279240 17 O -0.426895 0.718605 18 O -0.550905 -0.000653 19 O -0.385390 0.002238 20 H 0.222605 -0.000599 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.278000 0.004617 5 C 0.521207 -0.014666 7 C 1.389479 0.011282 9 C -0.056246 -0.000356 12 C -0.223885 0.000292 16 O -0.211970 0.279240 17 O -0.426895 0.718605 18 O -0.550905 -0.000653 19 O -0.162786 0.001638 Electronic spatial extent (au): = 1428.4026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9867 Y= -3.0551 Z= 0.3174 Tot= 3.2261 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.4479 YY= -54.7924 ZZ= -54.3110 XY= 2.4958 XZ= 0.7707 YZ= -0.0230 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9308 YY= 1.7247 ZZ= 2.2061 XY= 2.4958 XZ= 0.7707 YZ= -0.0230 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.9984 YYY= 7.9806 ZZZ= -0.4544 XYY= 15.3982 XXY= -1.1612 XXZ= 1.6450 XZZ= 4.5476 YZZ= 2.4076 YYZ= -0.7297 XYZ= -0.5540 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1183.4810 YYYY= -549.0056 ZZZZ= -119.8958 XXXY= -11.5534 XXXZ= 11.4643 YYYX= 22.9509 YYYZ= 1.5361 ZZZX= -2.6444 ZZZY= 0.7640 XXYY= -271.7316 XXZZ= -207.7183 YYZZ= -116.0566 XXYZ= 0.7561 YYXZ= 3.8061 ZZXY= 1.8719 N-N= 5.041680763759D+02 E-N=-2.174972269773D+03 KE= 4.950133303133D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00009 -0.40476 -0.14443 -0.13501 2 C(13) 0.00488 5.48638 1.95768 1.83006 3 H(1) -0.00019 -0.84865 -0.30282 -0.28308 4 H(1) -0.00035 -1.54305 -0.55060 -0.51471 5 C(13) -0.00958 -10.76437 -3.84099 -3.59061 6 H(1) 0.00304 13.58299 4.84675 4.53080 7 C(13) 0.00026 0.29453 0.10509 0.09824 8 H(1) -0.00009 -0.41222 -0.14709 -0.13750 9 C(13) -0.00057 -0.63760 -0.22751 -0.21268 10 H(1) 0.00001 0.04264 0.01521 0.01422 11 H(1) 0.00008 0.36502 0.13025 0.12176 12 C(13) 0.00001 0.01087 0.00388 0.00362 13 H(1) 0.00001 0.03099 0.01106 0.01034 14 H(1) 0.00000 0.00514 0.00183 0.00171 15 H(1) -0.00001 -0.05204 -0.01857 -0.01736 16 O(17) 0.03880 -23.51825 -8.39190 -7.84484 17 O(17) 0.03912 -23.71597 -8.46245 -7.91080 18 O(17) -0.00006 0.03554 0.01268 0.01186 19 O(17) -0.00031 0.18756 0.06693 0.06256 20 H(1) -0.00010 -0.46739 -0.16678 -0.15590 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000145 0.003605 -0.003460 2 Atom -0.006037 0.020212 -0.014175 3 Atom -0.002476 0.002214 0.000262 4 Atom -0.005111 0.013609 -0.008499 5 Atom 0.008720 0.002287 -0.011006 6 Atom 0.005762 -0.003045 -0.002718 7 Atom 0.009795 -0.005310 -0.004485 8 Atom 0.006242 -0.003985 -0.002257 9 Atom 0.002443 -0.001203 -0.001241 10 Atom 0.001954 -0.000497 -0.001457 11 Atom 0.002271 -0.001135 -0.001136 12 Atom 0.001538 -0.000744 -0.000794 13 Atom 0.001552 -0.000781 -0.000771 14 Atom 0.001357 -0.000702 -0.000655 15 Atom 0.000990 -0.000463 -0.000527 16 Atom -0.615888 -0.019665 0.635553 17 Atom -1.185904 -0.007938 1.193842 18 Atom 0.008896 -0.004274 -0.004622 19 Atom 0.005677 -0.000384 -0.005293 20 Atom 0.001044 0.005934 -0.006978 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004249 0.000574 0.000292 2 Atom -0.004610 0.001144 -0.008093 3 Atom 0.004104 -0.003110 -0.005396 4 Atom 0.004489 -0.001697 -0.003472 5 Atom 0.011745 0.001989 0.002393 6 Atom 0.009489 0.009826 0.007960 7 Atom 0.002922 -0.002352 0.000009 8 Atom 0.000883 -0.004193 -0.000559 9 Atom 0.000938 -0.000234 -0.000252 10 Atom 0.001850 -0.000022 -0.000007 11 Atom 0.001206 0.001229 0.000403 12 Atom 0.000413 -0.000057 -0.000035 13 Atom -0.000100 0.000066 -0.000004 14 Atom 0.000287 -0.000475 -0.000074 15 Atom 0.000337 0.000045 0.000002 16 Atom -0.343060 0.541098 -1.048461 17 Atom -0.727123 0.995433 -2.014362 18 Atom -0.002796 0.001188 -0.000422 19 Atom -0.008474 -0.004607 0.003026 20 Atom -0.010059 -0.002361 0.002611 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0036 -1.939 -0.692 -0.647 -0.3686 0.1795 0.9121 1 H(1) Bbb -0.0028 -1.479 -0.528 -0.493 0.7518 -0.5195 0.4060 Bcc 0.0064 3.418 1.220 1.140 0.5467 0.8354 0.0565 Baa -0.0160 -2.145 -0.765 -0.716 -0.0118 0.2167 0.9762 2 C(13) Bbb -0.0068 -0.915 -0.326 -0.305 0.9866 0.1611 -0.0238 Bcc 0.0228 3.060 1.092 1.021 -0.1625 0.9628 -0.2158 Baa -0.0049 -2.592 -0.925 -0.865 0.8586 -0.5123 -0.0184 3 H(1) Bbb -0.0042 -2.223 -0.793 -0.741 0.3098 0.4900 0.8148 Bcc 0.0090 4.815 1.718 1.606 0.4084 0.7053 -0.5794 Baa -0.0093 -4.980 -1.777 -1.661 0.2900 0.0875 0.9530 4 H(1) Bbb -0.0059 -3.145 -1.122 -1.049 0.9301 -0.2602 -0.2591 Bcc 0.0152 8.125 2.899 2.710 0.2253 0.9616 -0.1568 Baa -0.0114 -1.533 -0.547 -0.511 0.0060 -0.1769 0.9842 5 C(13) Bbb -0.0066 -0.882 -0.315 -0.294 -0.6145 0.7758 0.1432 Bcc 0.0180 2.415 0.862 0.806 0.7889 0.6056 0.1041 Baa -0.0108 -5.786 -2.065 -1.930 -0.0201 -0.7020 0.7119 6 H(1) Bbb -0.0082 -4.397 -1.569 -1.467 0.6979 -0.5196 -0.4928 Bcc 0.0191 10.183 3.634 3.397 0.7159 0.4869 0.5004 Baa -0.0060 -0.807 -0.288 -0.269 -0.2197 0.9134 -0.3426 7 C(13) Bbb -0.0047 -0.628 -0.224 -0.209 0.0768 0.3662 0.9273 Bcc 0.0107 1.435 0.512 0.479 0.9725 0.1775 -0.1506 Baa -0.0042 -2.248 -0.802 -0.750 0.1697 0.7897 0.5896 8 H(1) Bbb -0.0038 -2.048 -0.731 -0.683 0.3498 -0.6076 0.7131 Bcc 0.0081 4.295 1.533 1.433 0.9213 0.0852 -0.3794 Baa -0.0016 -0.208 -0.074 -0.070 -0.1617 0.8239 0.5431 9 C(13) Bbb -0.0011 -0.153 -0.055 -0.051 0.1894 -0.5142 0.8365 Bcc 0.0027 0.361 0.129 0.120 0.9685 0.2381 -0.0729 Baa -0.0015 -0.795 -0.284 -0.265 -0.4701 0.8742 -0.1218 10 H(1) Bbb -0.0015 -0.777 -0.277 -0.259 -0.0531 0.1097 0.9925 Bcc 0.0029 1.573 0.561 0.525 0.8810 0.4731 -0.0051 Baa -0.0015 -0.822 -0.293 -0.274 -0.1223 -0.4922 0.8618 11 H(1) Bbb -0.0015 -0.807 -0.288 -0.269 -0.3954 0.8206 0.4126 Bcc 0.0031 1.630 0.581 0.544 0.9103 0.2903 0.2950 Baa -0.0008 -0.112 -0.040 -0.037 -0.1295 0.8196 0.5582 12 C(13) Bbb -0.0008 -0.105 -0.037 -0.035 0.1179 -0.5462 0.8293 Bcc 0.0016 0.216 0.077 0.072 0.9845 0.1732 -0.0259 Baa -0.0008 -0.419 -0.149 -0.140 0.0390 0.9921 0.1188 13 H(1) Bbb -0.0008 -0.413 -0.147 -0.138 -0.0331 -0.1176 0.9925 Bcc 0.0016 0.831 0.297 0.277 0.9987 -0.0426 0.0282 Baa -0.0008 -0.408 -0.146 -0.136 0.1535 0.3777 0.9131 14 H(1) Bbb -0.0007 -0.394 -0.140 -0.131 -0.2037 0.9163 -0.3448 Bcc 0.0015 0.802 0.286 0.268 0.9669 0.1331 -0.2176 Baa -0.0005 -0.289 -0.103 -0.096 -0.2004 0.8435 0.4984 15 H(1) Bbb -0.0005 -0.280 -0.100 -0.093 0.0838 -0.4921 0.8665 Bcc 0.0011 0.569 0.203 0.190 0.9761 0.2154 0.0279 Baa -0.8385 60.671 21.649 20.238 0.7203 -0.4124 -0.5578 16 O(17) Bbb -0.7531 54.492 19.444 18.176 0.6354 0.7148 0.2921 Bcc 1.5915 -115.162 -41.093 -38.414 0.2782 -0.5648 0.7769 Baa -1.5477 111.987 39.960 37.355 0.9213 -0.0663 -0.3832 17 O(17) Bbb -1.5058 108.958 38.879 36.345 0.2707 0.8167 0.5096 Bcc 3.0534 -220.945 -78.839 -73.699 0.2792 -0.5732 0.7704 Baa -0.0050 0.360 0.128 0.120 0.1110 0.8007 0.5887 18 O(17) Bbb -0.0046 0.333 0.119 0.111 -0.1877 -0.5648 0.8036 Bcc 0.0096 -0.693 -0.247 -0.231 0.9759 -0.1997 0.0876 Baa -0.0070 0.505 0.180 0.168 0.3769 0.0603 0.9243 19 O(17) Bbb -0.0063 0.456 0.163 0.152 0.4912 0.8330 -0.2546 Bcc 0.0133 -0.961 -0.343 -0.321 0.7853 -0.5500 -0.2844 Baa -0.0076 -4.071 -1.452 -1.358 0.3294 0.0629 0.9421 20 H(1) Bbb -0.0068 -3.622 -1.292 -1.208 0.7196 0.6292 -0.2937 Bcc 0.0144 7.692 2.745 2.566 -0.6113 0.7747 0.1620 --------------------------------------------------------------------------------- 1\1\GINC-NODE228\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\14-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.5318095 885,-2.7418658285,0.0326092745\C,1.1370603084,-1.9377282948,0.44606696 19\H,0.9633070969,-1.8838077224,1.521129389\H,2.1831269983,-2.17821215 15,0.2675002105\C,0.7990131452,-0.6233218618,-0.2230119123\H,0.8925069 743,-0.6908126559,-1.3075194021\C,-0.5685300333,-0.048385542,0.1405516 821\H,-0.6406559724,0.0781245298,1.2240672158\C,-1.7083380524,-0.92583 2723,-0.362801684\H,-1.5509601853,-1.9433014513,-0.0042090577\H,-1.660 4186393,-0.9636584815,-1.4539848327\C,-3.0741465279,-0.4273557558,0.08 86515435\H,-3.2523966561,0.5876404195,-0.2603678444\H,-3.1476154955,-0 .4275078333,1.1770588463\H,-3.8641850273,-1.0680120008,-0.3010434161\O ,1.7741669165,0.3850182508,0.1919253773\O,2.9389389368,0.1953548578,-0 .353901597\O,-0.7401086975,1.2274894039,-0.4641773299\O,-0.3299400633, 2.2469273256,0.435254563\H,0.6211663854,2.290161515,0.2774600123\\Vers ion=EM64L-G09RevD.01\State=2-A\HF=-497.8625445\S2=0.754545\S2-1=0.\S2A =0.750014\RMSD=2.927e-09\RMSF=1.044e-05\Dipole=-0.3974542,-1.1988847,0 .1253778\Quadrupole=-2.8977377,1.2544069,1.6433308,1.8873978,0.5580846 ,-0.0156979\PG=C01 [X(C5H11O4)]\\@ AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 3 days 6 hours 21 minutes 59.0 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 21:24:38 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: "23-hp-ss-avtz-16ooh-p15.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.5318095885,-2.7418658285,0.0326092745 C,0,1.1370603084,-1.9377282948,0.4460669619 H,0,0.9633070969,-1.8838077224,1.521129389 H,0,2.1831269983,-2.1782121515,0.2675002105 C,0,0.7990131452,-0.6233218618,-0.2230119123 H,0,0.8925069743,-0.6908126559,-1.3075194021 C,0,-0.5685300333,-0.048385542,0.1405516821 H,0,-0.6406559724,0.0781245298,1.2240672158 C,0,-1.7083380524,-0.925832723,-0.362801684 H,0,-1.5509601853,-1.9433014513,-0.0042090577 H,0,-1.6604186393,-0.9636584815,-1.4539848327 C,0,-3.0741465279,-0.4273557558,0.0886515435 H,0,-3.2523966561,0.5876404195,-0.2603678444 H,0,-3.1476154955,-0.4275078333,1.1770588463 H,0,-3.8641850273,-1.0680120008,-0.3010434161 O,0,1.7741669165,0.3850182508,0.1919253773 O,0,2.9389389368,0.1953548578,-0.353901597 O,0,-0.7401086975,1.2274894039,-0.4641773299 O,0,-0.3299400633,2.2469273256,0.435254563 H,0,0.6211663854,2.290161515,0.2774600123 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0881 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0903 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0881 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5131 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5274 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4628 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0933 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.524 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4223 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0929 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5224 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.088 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0909 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0892 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3002 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.42 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9651 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.8183 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.0032 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.4679 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.0223 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.9419 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.5236 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.5179 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 114.9455 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 108.9305 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.6786 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 105.52 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 105.6568 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.7878 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 111.9814 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 110.1493 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.1595 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 108.0363 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 106.6085 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.7076 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.4763 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.6143 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.8443 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.7273 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.2884 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 110.9346 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.8695 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.6114 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.008 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.3665 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.9401 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 112.1821 calculate D2E/DX2 analytically ! ! A32 A(7,18,19) 109.8672 calculate D2E/DX2 analytically ! ! A33 A(18,19,20) 102.3137 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -54.6577 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 70.9767 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -170.7164 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -175.4213 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -49.7869 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 68.5199 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 64.1825 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -170.1831 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -51.8763 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 56.9129 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -65.7843 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 175.7625 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -176.505 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 60.7978 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -57.6554 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -63.2168 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 174.0861 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,18) 55.6329 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 72.4783 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -47.3686 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -163.5227 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 53.5109 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -62.3195 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) 175.3214 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -68.9749 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 175.1946 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 52.8355 calculate D2E/DX2 analytically ! ! D28 D(18,7,9,10) 174.0444 calculate D2E/DX2 analytically ! ! D29 D(18,7,9,11) 58.214 calculate D2E/DX2 analytically ! ! D30 D(18,7,9,12) -64.1451 calculate D2E/DX2 analytically ! ! D31 D(5,7,18,19) -92.942 calculate D2E/DX2 analytically ! ! D32 D(8,7,18,19) 26.9734 calculate D2E/DX2 analytically ! ! D33 D(9,7,18,19) 145.3555 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 58.8468 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -61.1592 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) 179.1326 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -179.9223 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 60.0717 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -59.6365 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -62.486 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 177.5081 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 57.7999 calculate D2E/DX2 analytically ! ! D43 D(7,18,19,20) 84.9013 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 0.531810 -2.741866 0.032609 2 6 0 1.137060 -1.937728 0.446067 3 1 0 0.963307 -1.883808 1.521129 4 1 0 2.183127 -2.178212 0.267500 5 6 0 0.799013 -0.623322 -0.223012 6 1 0 0.892507 -0.690813 -1.307519 7 6 0 -0.568530 -0.048386 0.140552 8 1 0 -0.640656 0.078125 1.224067 9 6 0 -1.708338 -0.925833 -0.362802 10 1 0 -1.550960 -1.943301 -0.004209 11 1 0 -1.660419 -0.963658 -1.453985 12 6 0 -3.074147 -0.427356 0.088652 13 1 0 -3.252397 0.587640 -0.260368 14 1 0 -3.147615 -0.427508 1.177059 15 1 0 -3.864185 -1.068012 -0.301043 16 8 0 1.774167 0.385018 0.191925 17 8 0 2.938939 0.195355 -0.353902 18 8 0 -0.740109 1.227489 -0.464177 19 8 0 -0.329940 2.246927 0.435255 20 1 0 0.621166 2.290162 0.277460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088078 0.000000 3 H 1.771481 1.090347 0.000000 4 H 1.760605 1.088106 1.773759 0.000000 5 C 2.150574 1.513145 2.158204 2.138705 0.000000 6 H 2.476463 2.165565 3.070750 2.521655 1.090620 7 C 2.911569 2.563590 2.760669 3.481938 1.527385 8 H 3.278200 2.798075 2.551494 3.738961 2.158405 9 C 2.910771 3.126419 3.406553 4.136331 2.529400 10 H 2.230917 2.725479 2.941383 3.751322 2.704181 11 H 3.190274 3.519218 4.072090 4.383092 2.771268 12 C 4.285209 4.488121 4.524851 5.544043 3.890617 13 H 5.048927 5.113108 5.201341 6.121560 4.228681 14 H 4.494907 4.601474 4.374800 5.684107 4.192185 15 H 4.715706 5.130988 5.224033 6.174607 4.685003 16 O 3.368418 2.421909 2.751699 2.596750 1.462822 17 O 3.817188 2.904610 3.426628 2.567336 2.294917 18 O 4.197661 3.790898 4.064879 4.547468 2.419206 19 O 5.078661 4.434360 4.462576 5.091710 3.153757 20 H 5.038773 4.262585 4.368729 4.733517 2.961501 6 7 8 9 10 6 H 0.000000 7 C 2.155053 0.000000 8 H 3.057905 1.093258 0.000000 9 C 2.777071 1.523956 2.160099 0.000000 10 H 3.039388 2.139353 2.534458 1.090229 0.000000 11 H 2.571639 2.138339 3.049129 1.092890 1.753149 12 C 4.213436 2.534645 2.732500 1.522407 2.151002 13 H 4.462196 2.787186 3.047022 2.164535 3.060420 14 H 4.750268 2.805310 2.557874 2.165876 2.498466 15 H 4.876617 3.477928 3.745762 2.161413 2.491034 16 O 2.045256 2.383004 2.644025 3.762166 4.063990 17 O 2.425400 3.550526 3.913723 4.780620 4.985512 18 O 2.656415 1.422320 2.044774 2.363163 3.304991 19 O 3.627941 2.326421 2.328621 3.550110 4.386574 20 H 3.387033 2.627342 2.716867 4.022331 4.766517 11 12 13 14 15 11 H 0.000000 12 C 2.160087 0.000000 13 H 2.523023 1.088028 0.000000 14 H 3.069463 1.090884 1.762867 0.000000 15 H 2.489327 1.089249 1.765538 1.763095 0.000000 16 O 4.040338 4.916987 5.050937 5.084745 5.843400 17 O 4.869044 6.061421 6.204456 6.306976 6.919638 18 O 2.574455 2.914080 2.600488 3.350934 3.880179 19 O 3.955662 3.847414 3.431891 3.955019 4.901209 20 H 4.334844 4.590848 4.265246 4.732729 5.632972 16 17 18 19 20 16 O 0.000000 17 O 1.300228 0.000000 18 O 2.731631 3.822676 0.000000 19 O 2.820138 3.939199 1.420025 0.000000 20 H 2.228519 3.187303 1.879459 0.965076 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 0.555904 -2.734030 0.025075 2 6 0 1.156288 -1.925951 0.437942 3 1 0 0.985066 -1.874709 1.513542 4 1 0 2.203622 -2.158424 0.256225 5 6 0 0.806668 -0.613231 -0.228496 6 1 0 0.897708 -0.678627 -1.313340 7 6 0 -0.564114 -0.048942 0.139528 8 1 0 -0.634228 0.075631 1.223400 9 6 0 -1.698739 -0.934186 -0.361881 10 1 0 -1.532832 -1.950918 -0.005049 11 1 0 -1.653509 -0.970247 -1.453239 12 6 0 -3.066978 -0.446454 0.093927 13 1 0 -3.253712 0.567638 -0.253279 14 1 0 -3.137482 -0.448556 1.182528 15 1 0 -3.853294 -1.092461 -0.294463 16 8 0 1.775431 0.401792 0.185116 17 8 0 2.940089 0.221493 -0.364116 18 8 0 -0.746810 1.226401 -0.463062 19 8 0 -0.341778 2.247698 0.436588 20 1 0 0.608548 2.298203 0.276272 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2868000 1.1333756 0.8148843 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 504.1800320206 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 = 504.1680763759 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p15.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 = 0.7545 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) = -497.862544499 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.10556026D+03 **** Warning!!: The largest beta MO coefficient is 0.10616501D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.42D+01 1.35D+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= 7.43D+00 2.49D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.54D-01 1.34D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.56D-02 1.17D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.29D-04 1.26D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.67D-06 1.33D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.17D-08 1.48D-05. 42 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 3.11D-10 1.30D-06. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.85D-12 9.78D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 4.08D-14 1.03D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 9.36D-15 5.28D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 4.78D-15 5.39D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 5.11D-15 6.73D-09. 1 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 2.19D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 480 with 63 vectors. Isotropic polarizability for W= 0.000000 83.44 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 -- -19.38476 -19.33429 -19.31833 -19.30980 -10.36626 Alpha occ. eigenvalues -- -10.35787 -10.30285 -10.30058 -10.28050 -1.32016 Alpha occ. eigenvalues -- -1.24162 -1.03303 -0.99445 -0.89807 -0.86384 Alpha occ. eigenvalues -- -0.79259 -0.72919 -0.69803 -0.65300 -0.62657 Alpha occ. eigenvalues -- -0.61632 -0.60184 -0.56090 -0.55088 -0.53960 Alpha occ. eigenvalues -- -0.51946 -0.50823 -0.49844 -0.48645 -0.46838 Alpha occ. eigenvalues -- -0.45048 -0.44127 -0.43414 -0.38849 -0.38073 Alpha occ. eigenvalues -- -0.37449 -0.36630 Alpha virt. eigenvalues -- 0.02714 0.03559 0.03643 0.04385 0.05340 Alpha virt. eigenvalues -- 0.05604 0.05736 0.06127 0.06779 0.07986 Alpha virt. eigenvalues -- 0.08026 0.09972 0.10422 0.11009 0.11416 Alpha virt. eigenvalues -- 0.11473 0.11718 0.12038 0.12408 0.12969 Alpha virt. eigenvalues -- 0.13280 0.13868 0.14472 0.14756 0.15167 Alpha virt. eigenvalues -- 0.15598 0.15853 0.16547 0.16706 0.17650 Alpha virt. eigenvalues -- 0.18451 0.18942 0.19701 0.20033 0.20693 Alpha virt. eigenvalues -- 0.21193 0.21542 0.21849 0.22343 0.22732 Alpha virt. eigenvalues -- 0.23140 0.23554 0.24250 0.24595 0.24983 Alpha virt. eigenvalues -- 0.25734 0.26490 0.26587 0.26908 0.27732 Alpha virt. eigenvalues -- 0.27865 0.29258 0.29601 0.30289 0.30962 Alpha virt. eigenvalues -- 0.31536 0.31631 0.32112 0.32682 0.33449 Alpha virt. eigenvalues -- 0.33539 0.34138 0.34947 0.35215 0.35826 Alpha virt. eigenvalues -- 0.36224 0.36371 0.36825 0.37345 0.37891 Alpha virt. eigenvalues -- 0.38193 0.38494 0.38667 0.39467 0.39704 Alpha virt. eigenvalues -- 0.39844 0.41153 0.41539 0.42070 0.42824 Alpha virt. eigenvalues -- 0.43133 0.43387 0.44077 0.44303 0.44565 Alpha virt. eigenvalues -- 0.44752 0.45412 0.46416 0.46628 0.47010 Alpha virt. eigenvalues -- 0.47581 0.48141 0.48701 0.49512 0.49792 Alpha virt. eigenvalues -- 0.50457 0.50942 0.52108 0.52431 0.53023 Alpha virt. eigenvalues -- 0.53093 0.53950 0.54185 0.54899 0.55675 Alpha virt. eigenvalues -- 0.55770 0.57025 0.57789 0.58127 0.59054 Alpha virt. eigenvalues -- 0.59733 0.60197 0.60478 0.61083 0.61294 Alpha virt. eigenvalues -- 0.62025 0.62879 0.63231 0.64275 0.64830 Alpha virt. eigenvalues -- 0.65784 0.66452 0.67202 0.68066 0.68997 Alpha virt. eigenvalues -- 0.70028 0.70623 0.71163 0.71917 0.73323 Alpha virt. eigenvalues -- 0.74319 0.74626 0.74951 0.75850 0.76473 Alpha virt. eigenvalues -- 0.76984 0.77792 0.78421 0.78833 0.79719 Alpha virt. eigenvalues -- 0.80592 0.81049 0.81867 0.82055 0.82567 Alpha virt. eigenvalues -- 0.83391 0.84112 0.84408 0.84927 0.85316 Alpha virt. eigenvalues -- 0.86186 0.86620 0.87305 0.87921 0.87980 Alpha virt. eigenvalues -- 0.89054 0.90070 0.90904 0.91116 0.91619 Alpha virt. eigenvalues -- 0.92299 0.93094 0.93290 0.93759 0.94214 Alpha virt. eigenvalues -- 0.95143 0.96164 0.97208 0.97897 0.97987 Alpha virt. eigenvalues -- 0.98713 0.98758 0.99900 1.00213 1.00977 Alpha virt. eigenvalues -- 1.01574 1.02429 1.02575 1.04235 1.04836 Alpha virt. eigenvalues -- 1.05214 1.05538 1.06776 1.07429 1.08311 Alpha virt. eigenvalues -- 1.09031 1.09436 1.09725 1.10604 1.10894 Alpha virt. eigenvalues -- 1.11551 1.12367 1.12994 1.13373 1.14021 Alpha virt. eigenvalues -- 1.14658 1.15152 1.15946 1.16814 1.18589 Alpha virt. eigenvalues -- 1.19527 1.20033 1.21085 1.21406 1.22308 Alpha virt. eigenvalues -- 1.23075 1.23570 1.23994 1.25026 1.25603 Alpha virt. eigenvalues -- 1.26091 1.27400 1.28456 1.29672 1.30162 Alpha virt. eigenvalues -- 1.30957 1.32304 1.32598 1.33765 1.34321 Alpha virt. eigenvalues -- 1.35718 1.36168 1.36631 1.37317 1.37839 Alpha virt. eigenvalues -- 1.38615 1.39927 1.40693 1.41453 1.42790 Alpha virt. eigenvalues -- 1.43285 1.44855 1.45080 1.45729 1.46257 Alpha virt. eigenvalues -- 1.48456 1.48810 1.50011 1.50104 1.50624 Alpha virt. eigenvalues -- 1.51070 1.52097 1.53155 1.53501 1.54216 Alpha virt. eigenvalues -- 1.54546 1.55790 1.56054 1.56713 1.57265 Alpha virt. eigenvalues -- 1.57563 1.57776 1.58858 1.60141 1.60517 Alpha virt. eigenvalues -- 1.60903 1.61939 1.62498 1.63464 1.63835 Alpha virt. eigenvalues -- 1.64940 1.66031 1.66866 1.68023 1.68516 Alpha virt. eigenvalues -- 1.69205 1.69769 1.70289 1.72108 1.72528 Alpha virt. eigenvalues -- 1.73385 1.73991 1.74766 1.75617 1.76927 Alpha virt. eigenvalues -- 1.77586 1.78237 1.78985 1.79818 1.80569 Alpha virt. eigenvalues -- 1.80919 1.82256 1.82867 1.83703 1.84439 Alpha virt. eigenvalues -- 1.85853 1.87599 1.88072 1.88221 1.89600 Alpha virt. eigenvalues -- 1.90984 1.91796 1.92822 1.93851 1.94592 Alpha virt. eigenvalues -- 1.96109 1.97185 1.97705 1.98636 2.00455 Alpha virt. eigenvalues -- 2.01418 2.02132 2.03474 2.05262 2.05690 Alpha virt. eigenvalues -- 2.06766 2.07940 2.09087 2.09831 2.10263 Alpha virt. eigenvalues -- 2.10795 2.12336 2.12882 2.13946 2.14619 Alpha virt. eigenvalues -- 2.15254 2.16375 2.17673 2.18495 2.19914 Alpha virt. eigenvalues -- 2.20541 2.21534 2.22486 2.23347 2.24099 Alpha virt. eigenvalues -- 2.24367 2.27268 2.27854 2.28274 2.28858 Alpha virt. eigenvalues -- 2.30966 2.32123 2.32941 2.33572 2.35421 Alpha virt. eigenvalues -- 2.37065 2.38529 2.39864 2.40520 2.41619 Alpha virt. eigenvalues -- 2.42766 2.44240 2.44888 2.48031 2.48626 Alpha virt. eigenvalues -- 2.49540 2.51580 2.52352 2.54200 2.56030 Alpha virt. eigenvalues -- 2.56504 2.59225 2.59962 2.62157 2.63372 Alpha virt. eigenvalues -- 2.66078 2.66796 2.70644 2.71911 2.72266 Alpha virt. eigenvalues -- 2.74726 2.75160 2.77685 2.79598 2.81060 Alpha virt. eigenvalues -- 2.84885 2.86065 2.87979 2.88384 2.90251 Alpha virt. eigenvalues -- 2.91126 2.92557 2.97210 2.98565 3.01136 Alpha virt. eigenvalues -- 3.03186 3.04160 3.06406 3.08383 3.08666 Alpha virt. eigenvalues -- 3.13128 3.14942 3.15723 3.18210 3.20882 Alpha virt. eigenvalues -- 3.23107 3.24632 3.24756 3.25643 3.27843 Alpha virt. eigenvalues -- 3.28593 3.30992 3.31850 3.32866 3.34393 Alpha virt. eigenvalues -- 3.35424 3.36566 3.38649 3.40517 3.42293 Alpha virt. eigenvalues -- 3.43380 3.44363 3.45936 3.47096 3.48485 Alpha virt. eigenvalues -- 3.49147 3.50274 3.51562 3.52134 3.53413 Alpha virt. eigenvalues -- 3.55663 3.56326 3.57373 3.58938 3.60368 Alpha virt. eigenvalues -- 3.61395 3.63266 3.64280 3.66196 3.66290 Alpha virt. eigenvalues -- 3.67924 3.69782 3.71111 3.72863 3.73850 Alpha virt. eigenvalues -- 3.74375 3.74815 3.76644 3.77299 3.77808 Alpha virt. eigenvalues -- 3.80255 3.81272 3.82329 3.84562 3.85108 Alpha virt. eigenvalues -- 3.86858 3.88751 3.89408 3.91842 3.92490 Alpha virt. eigenvalues -- 3.94133 3.95761 3.96969 3.99501 4.01306 Alpha virt. eigenvalues -- 4.01486 4.03065 4.04569 4.05416 4.05942 Alpha virt. eigenvalues -- 4.06884 4.07970 4.08770 4.10258 4.11299 Alpha virt. eigenvalues -- 4.12492 4.13600 4.16438 4.17275 4.18702 Alpha virt. eigenvalues -- 4.20149 4.21010 4.23234 4.26185 4.26751 Alpha virt. eigenvalues -- 4.28669 4.28947 4.31235 4.32752 4.33551 Alpha virt. eigenvalues -- 4.35982 4.36644 4.37422 4.39194 4.40632 Alpha virt. eigenvalues -- 4.44510 4.45060 4.46625 4.48203 4.50718 Alpha virt. eigenvalues -- 4.51841 4.52885 4.53981 4.56807 4.57864 Alpha virt. eigenvalues -- 4.58855 4.60388 4.61044 4.61747 4.63275 Alpha virt. eigenvalues -- 4.64078 4.66101 4.67763 4.68270 4.72159 Alpha virt. eigenvalues -- 4.73026 4.73224 4.75396 4.76711 4.78223 Alpha virt. eigenvalues -- 4.84200 4.84361 4.86837 4.87830 4.87915 Alpha virt. eigenvalues -- 4.91269 4.92261 4.93333 4.94505 4.95234 Alpha virt. eigenvalues -- 4.97244 4.99082 5.01136 5.02600 5.03888 Alpha virt. eigenvalues -- 5.05340 5.08701 5.10341 5.10888 5.11799 Alpha virt. eigenvalues -- 5.12983 5.13807 5.15507 5.18887 5.19477 Alpha virt. eigenvalues -- 5.19884 5.21184 5.22257 5.24614 5.25686 Alpha virt. eigenvalues -- 5.26436 5.28510 5.30720 5.31477 5.35625 Alpha virt. eigenvalues -- 5.37712 5.40618 5.42481 5.44886 5.47070 Alpha virt. eigenvalues -- 5.49255 5.51694 5.52539 5.55159 5.57893 Alpha virt. eigenvalues -- 5.61731 5.63134 5.66951 5.69553 5.72355 Alpha virt. eigenvalues -- 5.75535 5.77603 5.80687 5.86173 5.88536 Alpha virt. eigenvalues -- 5.91439 5.93042 5.95329 5.96161 5.97864 Alpha virt. eigenvalues -- 5.98961 6.01635 6.03796 6.06346 6.09042 Alpha virt. eigenvalues -- 6.18317 6.20454 6.23421 6.25373 6.26726 Alpha virt. eigenvalues -- 6.30089 6.30293 6.37202 6.37618 6.41461 Alpha virt. eigenvalues -- 6.47628 6.49698 6.50887 6.51615 6.54599 Alpha virt. eigenvalues -- 6.55482 6.57996 6.59142 6.61943 6.63496 Alpha virt. eigenvalues -- 6.66024 6.67812 6.70298 6.74098 6.76249 Alpha virt. eigenvalues -- 6.77247 6.80698 6.84599 6.90754 6.92734 Alpha virt. eigenvalues -- 6.93956 6.97943 6.99011 7.00381 7.06269 Alpha virt. eigenvalues -- 7.07357 7.09791 7.12758 7.17761 7.18750 Alpha virt. eigenvalues -- 7.23040 7.25806 7.28728 7.31562 7.37168 Alpha virt. eigenvalues -- 7.43811 7.45907 7.48857 7.66903 7.75767 Alpha virt. eigenvalues -- 7.82452 7.86577 7.95687 8.21847 8.32123 Alpha virt. eigenvalues -- 8.35633 13.46915 15.15134 15.36265 15.71043 Alpha virt. eigenvalues -- 17.36172 17.44591 17.66796 18.06729 18.99274 Beta occ. eigenvalues -- -19.37609 -19.31833 -19.31728 -19.30977 -10.36659 Beta occ. eigenvalues -- -10.35785 -10.30287 -10.30034 -10.28050 -1.29202 Beta occ. eigenvalues -- -1.24130 -1.03048 -0.96873 -0.89297 -0.85525 Beta occ. eigenvalues -- -0.79096 -0.72263 -0.69705 -0.64965 -0.61342 Beta occ. eigenvalues -- -0.60719 -0.56687 -0.55657 -0.54367 -0.53038 Beta occ. eigenvalues -- -0.51846 -0.49840 -0.49084 -0.48249 -0.45609 Beta occ. eigenvalues -- -0.44567 -0.44036 -0.43359 -0.38551 -0.36901 Beta occ. eigenvalues -- -0.35820 Beta virt. eigenvalues -- -0.04314 0.02734 0.03594 0.03666 0.04417 Beta virt. eigenvalues -- 0.05415 0.05612 0.05755 0.06173 0.06817 Beta virt. eigenvalues -- 0.08045 0.08086 0.10003 0.10436 0.11051 Beta virt. eigenvalues -- 0.11441 0.11544 0.11867 0.12120 0.12505 Beta virt. eigenvalues -- 0.13024 0.13332 0.13974 0.14510 0.14874 Beta virt. eigenvalues -- 0.15222 0.15663 0.15860 0.16559 0.16778 Beta virt. eigenvalues -- 0.17860 0.18560 0.19109 0.19727 0.20135 Beta virt. eigenvalues -- 0.20779 0.21352 0.21627 0.21998 0.22567 Beta virt. eigenvalues -- 0.22938 0.23472 0.23562 0.24360 0.24799 Beta virt. eigenvalues -- 0.25050 0.25931 0.26510 0.26730 0.27097 Beta virt. eigenvalues -- 0.27814 0.27962 0.29326 0.29690 0.30355 Beta virt. eigenvalues -- 0.31027 0.31566 0.31803 0.32249 0.32715 Beta virt. eigenvalues -- 0.33480 0.33564 0.34175 0.34999 0.35283 Beta virt. eigenvalues -- 0.35870 0.36274 0.36447 0.36891 0.37361 Beta virt. eigenvalues -- 0.37937 0.38231 0.38525 0.38681 0.39489 Beta virt. eigenvalues -- 0.39729 0.39889 0.41189 0.41568 0.42093 Beta virt. eigenvalues -- 0.42874 0.43142 0.43407 0.44111 0.44344 Beta virt. eigenvalues -- 0.44613 0.44773 0.45460 0.46494 0.46655 Beta virt. eigenvalues -- 0.47071 0.47606 0.48180 0.48732 0.49526 Beta virt. eigenvalues -- 0.49818 0.50483 0.50949 0.52131 0.52444 Beta virt. eigenvalues -- 0.53055 0.53122 0.54001 0.54208 0.54978 Beta virt. eigenvalues -- 0.55723 0.55803 0.57069 0.57839 0.58139 Beta virt. eigenvalues -- 0.59164 0.59747 0.60239 0.60552 0.61131 Beta virt. eigenvalues -- 0.61389 0.62108 0.62925 0.63278 0.64336 Beta virt. eigenvalues -- 0.64872 0.65804 0.66526 0.67292 0.68134 Beta virt. eigenvalues -- 0.69068 0.70153 0.70787 0.71217 0.71941 Beta virt. eigenvalues -- 0.73400 0.74507 0.74716 0.75023 0.75985 Beta virt. eigenvalues -- 0.76600 0.77128 0.77846 0.78459 0.78958 Beta virt. eigenvalues -- 0.79887 0.80634 0.81090 0.81943 0.82413 Beta virt. eigenvalues -- 0.82710 0.83481 0.84218 0.84465 0.84950 Beta virt. eigenvalues -- 0.85375 0.86233 0.86712 0.87360 0.87960 Beta virt. eigenvalues -- 0.88057 0.89128 0.90150 0.90994 0.91173 Beta virt. eigenvalues -- 0.91657 0.92348 0.93169 0.93448 0.93830 Beta virt. eigenvalues -- 0.94318 0.95211 0.96245 0.97237 0.98035 Beta virt. eigenvalues -- 0.98112 0.98770 0.98803 0.99920 1.00293 Beta virt. eigenvalues -- 1.01021 1.01598 1.02491 1.02639 1.04325 Beta virt. eigenvalues -- 1.04858 1.05326 1.05660 1.06824 1.07556 Beta virt. eigenvalues -- 1.08424 1.09133 1.09484 1.09824 1.10691 Beta virt. eigenvalues -- 1.10918 1.11575 1.12421 1.13043 1.13399 Beta virt. eigenvalues -- 1.14048 1.14690 1.15275 1.15988 1.16842 Beta virt. eigenvalues -- 1.18607 1.19592 1.20068 1.21103 1.21424 Beta virt. eigenvalues -- 1.22353 1.23158 1.23603 1.24028 1.25075 Beta virt. eigenvalues -- 1.25695 1.26107 1.27452 1.28481 1.29683 Beta virt. eigenvalues -- 1.30447 1.31027 1.32324 1.32682 1.33819 Beta virt. eigenvalues -- 1.34428 1.35759 1.36399 1.36700 1.37349 Beta virt. eigenvalues -- 1.37880 1.38632 1.39990 1.40799 1.41791 Beta virt. eigenvalues -- 1.42846 1.43382 1.44901 1.45135 1.45803 Beta virt. eigenvalues -- 1.46277 1.48661 1.49050 1.50148 1.50184 Beta virt. eigenvalues -- 1.50682 1.51204 1.52317 1.53236 1.53592 Beta virt. eigenvalues -- 1.54245 1.54598 1.55854 1.56146 1.56798 Beta virt. eigenvalues -- 1.57289 1.57613 1.57858 1.58971 1.60188 Beta virt. eigenvalues -- 1.60541 1.60942 1.62006 1.62607 1.63630 Beta virt. eigenvalues -- 1.63866 1.64967 1.66056 1.66945 1.68072 Beta virt. eigenvalues -- 1.68574 1.69296 1.69790 1.70353 1.72213 Beta virt. eigenvalues -- 1.72628 1.73479 1.74027 1.74820 1.75706 Beta virt. eigenvalues -- 1.76987 1.77665 1.78288 1.79033 1.79950 Beta virt. eigenvalues -- 1.80686 1.80926 1.82311 1.82991 1.83749 Beta virt. eigenvalues -- 1.84487 1.85949 1.87666 1.88150 1.88348 Beta virt. eigenvalues -- 1.89678 1.91075 1.91869 1.92878 1.94011 Beta virt. eigenvalues -- 1.94736 1.96514 1.97478 1.97787 1.98801 Beta virt. eigenvalues -- 2.00510 2.01520 2.02253 2.03700 2.05367 Beta virt. eigenvalues -- 2.05922 2.07282 2.08213 2.09202 2.10175 Beta virt. eigenvalues -- 2.10585 2.11358 2.12666 2.12987 2.14153 Beta virt. eigenvalues -- 2.14807 2.15388 2.16894 2.18002 2.18832 Beta virt. eigenvalues -- 2.20497 2.20940 2.21726 2.22794 2.23594 Beta virt. eigenvalues -- 2.24535 2.24863 2.27584 2.28123 2.28696 Beta virt. eigenvalues -- 2.29279 2.31132 2.32445 2.33125 2.33758 Beta virt. eigenvalues -- 2.35600 2.37193 2.38691 2.40230 2.40928 Beta virt. eigenvalues -- 2.41796 2.43030 2.44461 2.45115 2.48332 Beta virt. eigenvalues -- 2.48848 2.49670 2.51723 2.52504 2.54420 Beta virt. eigenvalues -- 2.56333 2.56776 2.59512 2.60172 2.62308 Beta virt. eigenvalues -- 2.63641 2.66291 2.66966 2.70938 2.72012 Beta virt. eigenvalues -- 2.72460 2.74999 2.75519 2.77805 2.79900 Beta virt. eigenvalues -- 2.81144 2.85093 2.86323 2.88117 2.88716 Beta virt. eigenvalues -- 2.90422 2.91503 2.92986 2.97376 2.98743 Beta virt. eigenvalues -- 3.01401 3.03349 3.04259 3.06669 3.08639 Beta virt. eigenvalues -- 3.09117 3.13293 3.15069 3.15813 3.18273 Beta virt. eigenvalues -- 3.21039 3.23233 3.24712 3.24826 3.25700 Beta virt. eigenvalues -- 3.27919 3.29958 3.31271 3.31947 3.33036 Beta virt. eigenvalues -- 3.34431 3.35506 3.36911 3.38777 3.40631 Beta virt. eigenvalues -- 3.42461 3.43494 3.44453 3.46082 3.47180 Beta virt. eigenvalues -- 3.48523 3.49221 3.50327 3.51617 3.52207 Beta virt. eigenvalues -- 3.53688 3.55711 3.56357 3.57409 3.59027 Beta virt. eigenvalues -- 3.60435 3.61459 3.63354 3.64356 3.66241 Beta virt. eigenvalues -- 3.66350 3.68000 3.69819 3.71127 3.72922 Beta virt. eigenvalues -- 3.73909 3.74405 3.74916 3.76676 3.77338 Beta virt. eigenvalues -- 3.77853 3.80279 3.81300 3.82450 3.84632 Beta virt. eigenvalues -- 3.85150 3.86877 3.88927 3.89486 3.91870 Beta virt. eigenvalues -- 3.92594 3.94204 3.95827 3.97023 3.99567 Beta virt. eigenvalues -- 4.01368 4.01550 4.03254 4.04622 4.05462 Beta virt. eigenvalues -- 4.05978 4.06947 4.08049 4.08805 4.10317 Beta virt. eigenvalues -- 4.11339 4.12841 4.13658 4.16571 4.17306 Beta virt. eigenvalues -- 4.18785 4.20468 4.21079 4.23321 4.26462 Beta virt. eigenvalues -- 4.26832 4.28708 4.29190 4.31371 4.32942 Beta virt. eigenvalues -- 4.33761 4.36173 4.36771 4.38077 4.39392 Beta virt. eigenvalues -- 4.40912 4.44545 4.45535 4.46808 4.48536 Beta virt. eigenvalues -- 4.50790 4.52130 4.53990 4.54208 4.56942 Beta virt. eigenvalues -- 4.58023 4.60105 4.60680 4.61442 4.61763 Beta virt. eigenvalues -- 4.63345 4.64402 4.66180 4.67897 4.68354 Beta virt. eigenvalues -- 4.72338 4.73117 4.73385 4.75921 4.76984 Beta virt. eigenvalues -- 4.78310 4.84365 4.84443 4.87253 4.87886 Beta virt. eigenvalues -- 4.87988 4.91616 4.92333 4.93431 4.94578 Beta virt. eigenvalues -- 4.95347 4.97448 4.99200 5.01190 5.02685 Beta virt. eigenvalues -- 5.04168 5.05401 5.08794 5.10414 5.10936 Beta virt. eigenvalues -- 5.11855 5.13016 5.13941 5.15549 5.18954 Beta virt. eigenvalues -- 5.19542 5.19983 5.21246 5.22331 5.24665 Beta virt. eigenvalues -- 5.25713 5.26483 5.28546 5.30750 5.31502 Beta virt. eigenvalues -- 5.35665 5.37776 5.40670 5.42489 5.44903 Beta virt. eigenvalues -- 5.47088 5.49300 5.51736 5.52589 5.55208 Beta virt. eigenvalues -- 5.57945 5.61854 5.63251 5.67094 5.69701 Beta virt. eigenvalues -- 5.72505 5.75675 5.77695 5.80930 5.86790 Beta virt. eigenvalues -- 5.88630 5.91559 5.93241 5.96094 5.96667 Beta virt. eigenvalues -- 5.98677 5.99172 6.01943 6.04598 6.06457 Beta virt. eigenvalues -- 6.10195 6.18409 6.23887 6.24868 6.26812 Beta virt. eigenvalues -- 6.28427 6.31034 6.32263 6.37420 6.38112 Beta virt. eigenvalues -- 6.43172 6.48560 6.50796 6.51582 6.52030 Beta virt. eigenvalues -- 6.54901 6.56152 6.58341 6.59746 6.63220 Beta virt. eigenvalues -- 6.64386 6.67306 6.67969 6.71349 6.75903 Beta virt. eigenvalues -- 6.77875 6.81186 6.83860 6.85623 6.91524 Beta virt. eigenvalues -- 6.93700 6.94376 6.98283 7.00609 7.03650 Beta virt. eigenvalues -- 7.06640 7.08258 7.10596 7.13590 7.19194 Beta virt. eigenvalues -- 7.20516 7.23967 7.26851 7.30159 7.33121 Beta virt. eigenvalues -- 7.38654 7.43979 7.46738 7.51084 7.66983 Beta virt. eigenvalues -- 7.76054 7.82674 7.87063 7.96901 8.21867 Beta virt. eigenvalues -- 8.32896 8.35890 13.49861 15.16479 15.36271 Beta virt. eigenvalues -- 15.71072 17.36174 17.44586 17.66807 18.06743 Beta virt. eigenvalues -- 18.99269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.398090 0.280855 -0.027027 -0.035106 0.070222 0.032611 2 C 0.280855 6.296107 0.362670 0.580034 -0.313298 -0.300487 3 H -0.027027 0.362670 0.442045 -0.009196 -0.001984 -0.000162 4 H -0.035106 0.580034 -0.009196 0.449999 -0.121922 -0.083690 5 C 0.070222 -0.313298 -0.001984 -0.121922 6.366180 0.418177 6 H 0.032611 -0.300487 -0.000162 -0.083690 0.418177 0.829577 7 C 0.003769 0.036079 -0.014974 0.001653 -0.219199 -0.179306 8 H 0.015958 -0.087882 -0.049855 -0.007431 -0.202948 0.028352 9 C -0.000335 0.010492 -0.000145 0.000240 -0.045616 -0.017342 10 H -0.006983 -0.000345 0.002343 -0.001779 -0.001473 0.009430 11 H 0.000353 0.018158 -0.001485 0.003311 -0.082275 -0.039690 12 C -0.002727 0.000478 0.003820 -0.001138 -0.022492 0.008012 13 H -0.000396 0.000315 0.000462 0.000019 0.010787 0.001280 14 H -0.000263 0.000070 0.001555 -0.000127 0.006200 0.000734 15 H 0.000114 0.000086 -0.000025 -0.000092 -0.002041 -0.000718 16 O -0.012271 0.135679 0.026868 0.021928 -0.076480 -0.072585 17 O -0.005159 0.014186 0.009183 -0.013528 -0.114842 0.084795 18 O 0.002275 0.003919 0.002822 -0.002788 0.061981 0.053452 19 O -0.000037 0.002671 -0.000516 0.000391 -0.015651 -0.007444 20 H -0.000136 -0.001888 -0.000762 -0.000122 0.005048 -0.004578 7 8 9 10 11 12 1 H 0.003769 0.015958 -0.000335 -0.006983 0.000353 -0.002727 2 C 0.036079 -0.087882 0.010492 -0.000345 0.018158 0.000478 3 H -0.014974 -0.049855 -0.000145 0.002343 -0.001485 0.003820 4 H 0.001653 -0.007431 0.000240 -0.001779 0.003311 -0.001138 5 C -0.219199 -0.202948 -0.045616 -0.001473 -0.082275 -0.022492 6 H -0.179306 0.028352 -0.017342 0.009430 -0.039690 0.008012 7 C 5.612442 0.261232 -0.110913 -0.019778 -0.030126 0.031493 8 H 0.261232 0.883490 -0.065799 -0.008026 0.010838 -0.034612 9 C -0.110913 -0.065799 5.916725 0.379493 0.495179 -0.017598 10 H -0.019778 -0.008026 0.379493 0.408194 -0.046869 -0.030870 11 H -0.030126 0.010838 0.495179 -0.046869 0.506703 -0.031820 12 C 0.031493 -0.034612 -0.017598 -0.030870 -0.031820 5.917120 13 H -0.016852 -0.019605 0.013300 0.006519 -0.014668 0.371270 14 H -0.000949 -0.023682 0.010603 0.001116 -0.006594 0.383402 15 H -0.002870 -0.000356 -0.032950 -0.010390 0.012532 0.423588 16 O -0.037294 -0.023462 0.022167 0.002101 0.006252 -0.000846 17 O -0.054502 -0.001479 -0.002341 0.000109 -0.001188 0.000171 18 O -0.137896 -0.116578 0.042997 -0.012549 0.001544 0.014075 19 O -0.075302 0.004728 -0.012626 0.000822 -0.004503 0.012570 20 H -0.016399 0.017330 0.003617 0.000579 -0.000200 -0.003190 13 14 15 16 17 18 1 H -0.000396 -0.000263 0.000114 -0.012271 -0.005159 0.002275 2 C 0.000315 0.000070 0.000086 0.135679 0.014186 0.003919 3 H 0.000462 0.001555 -0.000025 0.026868 0.009183 0.002822 4 H 0.000019 -0.000127 -0.000092 0.021928 -0.013528 -0.002788 5 C 0.010787 0.006200 -0.002041 -0.076480 -0.114842 0.061981 6 H 0.001280 0.000734 -0.000718 -0.072585 0.084795 0.053452 7 C -0.016852 -0.000949 -0.002870 -0.037294 -0.054502 -0.137896 8 H -0.019605 -0.023682 -0.000356 -0.023462 -0.001479 -0.116578 9 C 0.013300 0.010603 -0.032950 0.022167 -0.002341 0.042997 10 H 0.006519 0.001116 -0.010390 0.002101 0.000109 -0.012549 11 H -0.014668 -0.006594 0.012532 0.006252 -0.001188 0.001544 12 C 0.371270 0.383402 0.423588 -0.000846 0.000171 0.014075 13 H 0.354778 0.016391 -0.008178 -0.000292 -0.000088 -0.013709 14 H 0.016391 0.363046 -0.002992 0.000469 -0.000011 0.000391 15 H -0.008178 -0.002992 0.368579 0.000042 0.000045 0.006179 16 O -0.000292 0.000469 0.000042 8.522521 -0.293873 -0.001278 17 O -0.000088 -0.000011 0.000045 -0.293873 8.800790 0.000743 18 O -0.013709 0.000391 0.006179 -0.001278 0.000743 8.814853 19 O 0.004186 -0.001066 -0.000521 -0.017263 0.002916 -0.201218 20 H 0.000030 -0.000584 -0.000113 0.009587 0.000967 0.031690 19 20 1 H -0.000037 -0.000136 2 C 0.002671 -0.001888 3 H -0.000516 -0.000762 4 H 0.000391 -0.000122 5 C -0.015651 0.005048 6 H -0.007444 -0.004578 7 C -0.075302 -0.016399 8 H 0.004728 0.017330 9 C -0.012626 0.003617 10 H 0.000822 0.000579 11 H -0.004503 -0.000200 12 C 0.012570 -0.003190 13 H 0.004186 0.000030 14 H -0.001066 -0.000584 15 H -0.000521 -0.000113 16 O -0.017263 0.009587 17 O 0.002916 0.000967 18 O -0.201218 0.031690 19 O 8.515232 0.178022 20 H 0.178022 0.558497 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000878 0.003518 0.001206 0.001432 -0.005328 -0.001814 2 C 0.003518 0.004403 -0.006754 -0.002223 0.019109 0.003018 3 H 0.001206 -0.006754 0.000662 -0.001923 -0.002947 0.002633 4 H 0.001432 -0.002223 -0.001923 -0.004527 0.009817 0.000715 5 C -0.005328 0.019109 -0.002947 0.009817 0.018666 -0.006528 6 H -0.001814 0.003018 0.002633 0.000715 -0.006528 0.020498 7 C 0.000062 -0.005901 0.005861 -0.004298 -0.019921 -0.005085 8 H -0.000123 0.007608 0.003712 0.000139 -0.010178 0.001074 9 C 0.000373 0.000405 -0.001082 0.000535 -0.007348 -0.001697 10 H -0.000107 -0.001020 0.000762 -0.000338 -0.000029 0.001350 11 H 0.000495 -0.000181 0.000036 -0.000158 -0.001517 0.000053 12 C -0.000050 0.000161 -0.000099 0.000072 -0.000998 -0.000454 13 H 0.000050 -0.000296 -0.000084 -0.000025 -0.000639 -0.000003 14 H 0.000046 -0.000354 -0.000065 -0.000046 -0.000180 0.000066 15 H -0.000004 0.000027 -0.000039 0.000014 -0.000228 -0.000039 16 O 0.001611 -0.019808 0.003696 -0.010084 -0.008577 -0.012212 17 O 0.000109 0.005065 -0.004282 0.008501 -0.000666 0.003472 18 O 0.000057 -0.000671 -0.000366 0.000006 -0.001463 0.000225 19 O 0.000074 -0.000255 -0.000109 -0.000059 -0.001884 -0.000035 20 H -0.000001 -0.000312 -0.000007 -0.000013 0.000498 0.000437 7 8 9 10 11 12 1 H 0.000062 -0.000123 0.000373 -0.000107 0.000495 -0.000050 2 C -0.005901 0.007608 0.000405 -0.001020 -0.000181 0.000161 3 H 0.005861 0.003712 -0.001082 0.000762 0.000036 -0.000099 4 H -0.004298 0.000139 0.000535 -0.000338 -0.000158 0.000072 5 C -0.019921 -0.010178 -0.007348 -0.000029 -0.001517 -0.000998 6 H -0.005085 0.001074 -0.001697 0.001350 0.000053 -0.000454 7 C 0.035367 -0.020718 -0.002756 0.000424 0.000794 0.002490 8 H -0.020718 0.016983 0.001035 0.006381 -0.001539 -0.005252 9 C -0.002756 0.001035 0.007536 -0.005731 0.001657 0.002514 10 H 0.000424 0.006381 -0.005731 0.007321 -0.001882 -0.002969 11 H 0.000794 -0.001539 0.001657 -0.001882 -0.001331 0.000990 12 C 0.002490 -0.005252 0.002514 -0.002969 0.000990 0.001591 13 H 0.000870 -0.001275 -0.000043 -0.000732 0.000394 0.000252 14 H 0.000618 -0.001099 -0.000392 -0.001237 0.000532 0.000536 15 H -0.000058 -0.000069 0.000501 -0.000752 0.000289 0.000702 16 O 0.035202 0.000187 0.002491 -0.000310 0.000454 0.000248 17 O -0.008476 -0.000884 -0.000938 0.000060 -0.000013 -0.000092 18 O -0.002480 0.002275 0.001855 -0.000919 0.000998 0.000382 19 O 0.000838 0.000115 0.000781 -0.000154 0.000048 0.000012 20 H -0.000983 0.001060 -0.000345 0.000050 0.000007 -0.000027 13 14 15 16 17 18 1 H 0.000050 0.000046 -0.000004 0.001611 0.000109 0.000057 2 C -0.000296 -0.000354 0.000027 -0.019808 0.005065 -0.000671 3 H -0.000084 -0.000065 -0.000039 0.003696 -0.004282 -0.000366 4 H -0.000025 -0.000046 0.000014 -0.010084 0.008501 0.000006 5 C -0.000639 -0.000180 -0.000228 -0.008577 -0.000666 -0.001463 6 H -0.000003 0.000066 -0.000039 -0.012212 0.003472 0.000225 7 C 0.000870 0.000618 -0.000058 0.035202 -0.008476 -0.002480 8 H -0.001275 -0.001099 -0.000069 0.000187 -0.000884 0.002275 9 C -0.000043 -0.000392 0.000501 0.002491 -0.000938 0.001855 10 H -0.000732 -0.001237 -0.000752 -0.000310 0.000060 -0.000919 11 H 0.000394 0.000532 0.000289 0.000454 -0.000013 0.000998 12 C 0.000252 0.000536 0.000702 0.000248 -0.000092 0.000382 13 H 0.001107 0.000473 -0.000220 0.000285 -0.000023 0.000080 14 H 0.000473 0.000960 0.000166 0.000024 -0.000002 0.000097 15 H -0.000220 0.000166 -0.000429 0.000060 -0.000015 0.000049 16 O 0.000285 0.000024 0.000060 0.445442 -0.158802 -0.001550 17 O -0.000023 -0.000002 -0.000015 -0.158802 0.875042 0.000599 18 O 0.000080 0.000097 0.000049 -0.001550 0.000599 0.000057 19 O 0.000083 -0.000031 0.000037 0.002242 -0.000276 -0.000188 20 H -0.000067 0.000004 -0.000012 -0.001359 0.000224 0.000305 19 20 1 H 0.000074 -0.000001 2 C -0.000255 -0.000312 3 H -0.000109 -0.000007 4 H -0.000059 -0.000013 5 C -0.001884 0.000498 6 H -0.000035 0.000437 7 C 0.000838 -0.000983 8 H 0.000115 0.001060 9 C 0.000781 -0.000345 10 H -0.000154 0.000050 11 H 0.000048 0.000007 12 C 0.000012 -0.000027 13 H 0.000083 -0.000067 14 H -0.000031 0.000004 15 H 0.000037 -0.000012 16 O 0.002242 -0.001359 17 O -0.000276 0.000224 18 O -0.000188 0.000305 19 O 0.002139 -0.001140 20 H -0.001140 0.001081 Mulliken charges and spin densities: 1 2 1 H 0.286193 0.000728 2 C -1.037899 0.005540 3 H 0.254362 0.000814 4 H 0.219344 -0.002464 5 C 0.281626 -0.020341 6 H 0.239581 0.005675 7 C 0.969691 0.011849 8 H 0.419788 -0.000567 9 C -0.589149 -0.000648 10 H 0.328355 0.000166 11 H 0.204549 0.000127 12 C -1.020707 0.000007 13 H 0.294452 0.000187 14 H 0.252289 0.000117 15 H 0.250082 -0.000020 16 O -0.211970 0.279240 17 O -0.426895 0.718605 18 O -0.550905 -0.000653 19 O -0.385390 0.002238 20 H 0.222605 -0.000599 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.278001 0.004617 5 C 0.521208 -0.014666 7 C 1.389479 0.011282 9 C -0.056246 -0.000355 12 C -0.223885 0.000292 16 O -0.211970 0.279240 17 O -0.426895 0.718605 18 O -0.550905 -0.000653 19 O -0.162786 0.001638 APT charges: 1 1 H 0.022563 2 C -0.023618 3 H 0.007796 4 H 0.020849 5 C 0.374245 6 H -0.025710 7 C 0.390414 8 H -0.017000 9 C 0.065877 10 H -0.018841 11 H -0.019508 12 C 0.053838 13 H 0.011712 14 H -0.015345 15 H -0.021764 16 O -0.357071 17 O -0.092578 18 O -0.340626 19 O -0.284831 20 H 0.269596 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.027590 5 C 0.348536 7 C 0.373415 9 C 0.027528 12 C 0.028441 16 O -0.357071 17 O -0.092578 18 O -0.340626 19 O -0.015235 Electronic spatial extent (au): = 1428.4026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9867 Y= -3.0551 Z= 0.3174 Tot= 3.2261 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.4480 YY= -54.7924 ZZ= -54.3110 XY= 2.4958 XZ= 0.7707 YZ= -0.0230 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9308 YY= 1.7247 ZZ= 2.2061 XY= 2.4958 XZ= 0.7707 YZ= -0.0230 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.9984 YYY= 7.9806 ZZZ= -0.4544 XYY= 15.3982 XXY= -1.1612 XXZ= 1.6450 XZZ= 4.5476 YZZ= 2.4076 YYZ= -0.7297 XYZ= -0.5540 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1183.4810 YYYY= -549.0056 ZZZZ= -119.8958 XXXY= -11.5534 XXXZ= 11.4643 YYYX= 22.9509 YYYZ= 1.5361 ZZZX= -2.6444 ZZZY= 0.7640 XXYY= -271.7316 XXZZ= -207.7183 YYZZ= -116.0566 XXYZ= 0.7561 YYXZ= 3.8061 ZZXY= 1.8719 N-N= 5.041680763759D+02 E-N=-2.174972267628D+03 KE= 4.950133300206D+02 Exact polarizability: 97.185 3.117 83.781 -1.751 1.554 69.340 Approx polarizability: 92.179 2.867 87.123 -1.904 3.283 82.348 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00009 -0.40476 -0.14443 -0.13501 2 C(13) 0.00488 5.48637 1.95767 1.83005 3 H(1) -0.00019 -0.84864 -0.30282 -0.28308 4 H(1) -0.00035 -1.54304 -0.55060 -0.51470 5 C(13) -0.00958 -10.76436 -3.84099 -3.59060 6 H(1) 0.00304 13.58301 4.84676 4.53080 7 C(13) 0.00026 0.29452 0.10509 0.09824 8 H(1) -0.00009 -0.41222 -0.14709 -0.13750 9 C(13) -0.00057 -0.63760 -0.22751 -0.21268 10 H(1) 0.00001 0.04264 0.01521 0.01422 11 H(1) 0.00008 0.36502 0.13025 0.12176 12 C(13) 0.00001 0.01087 0.00388 0.00362 13 H(1) 0.00001 0.03099 0.01106 0.01034 14 H(1) 0.00000 0.00514 0.00183 0.00171 15 H(1) -0.00001 -0.05204 -0.01857 -0.01736 16 O(17) 0.03880 -23.51823 -8.39189 -7.84484 17 O(17) 0.03912 -23.71597 -8.46245 -7.91080 18 O(17) -0.00006 0.03554 0.01268 0.01185 19 O(17) -0.00031 0.18756 0.06692 0.06256 20 H(1) -0.00010 -0.46738 -0.16677 -0.15590 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000145 0.003605 -0.003460 2 Atom -0.006037 0.020212 -0.014175 3 Atom -0.002476 0.002214 0.000262 4 Atom -0.005111 0.013609 -0.008499 5 Atom 0.008720 0.002287 -0.011006 6 Atom 0.005762 -0.003045 -0.002718 7 Atom 0.009795 -0.005310 -0.004485 8 Atom 0.006242 -0.003985 -0.002257 9 Atom 0.002443 -0.001203 -0.001241 10 Atom 0.001954 -0.000497 -0.001457 11 Atom 0.002271 -0.001135 -0.001136 12 Atom 0.001538 -0.000744 -0.000794 13 Atom 0.001552 -0.000781 -0.000771 14 Atom 0.001357 -0.000702 -0.000655 15 Atom 0.000990 -0.000463 -0.000527 16 Atom -0.615889 -0.019665 0.635553 17 Atom -1.185905 -0.007937 1.193842 18 Atom 0.008896 -0.004274 -0.004622 19 Atom 0.005677 -0.000384 -0.005293 20 Atom 0.001044 0.005934 -0.006978 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004249 0.000574 0.000292 2 Atom -0.004610 0.001144 -0.008093 3 Atom 0.004104 -0.003110 -0.005396 4 Atom 0.004489 -0.001697 -0.003472 5 Atom 0.011745 0.001989 0.002393 6 Atom 0.009489 0.009826 0.007960 7 Atom 0.002922 -0.002352 0.000009 8 Atom 0.000883 -0.004193 -0.000559 9 Atom 0.000938 -0.000234 -0.000252 10 Atom 0.001850 -0.000022 -0.000007 11 Atom 0.001206 0.001229 0.000403 12 Atom 0.000413 -0.000057 -0.000035 13 Atom -0.000100 0.000066 -0.000004 14 Atom 0.000287 -0.000475 -0.000074 15 Atom 0.000337 0.000045 0.000002 16 Atom -0.343059 0.541098 -1.048461 17 Atom -0.727123 0.995432 -2.014363 18 Atom -0.002796 0.001188 -0.000422 19 Atom -0.008474 -0.004607 0.003026 20 Atom -0.010059 -0.002361 0.002611 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0036 -1.939 -0.692 -0.647 -0.3686 0.1795 0.9121 1 H(1) Bbb -0.0028 -1.479 -0.528 -0.493 0.7518 -0.5195 0.4060 Bcc 0.0064 3.418 1.220 1.140 0.5467 0.8354 0.0565 Baa -0.0160 -2.145 -0.765 -0.716 -0.0118 0.2167 0.9762 2 C(13) Bbb -0.0068 -0.915 -0.326 -0.305 0.9866 0.1611 -0.0238 Bcc 0.0228 3.060 1.092 1.021 -0.1625 0.9628 -0.2158 Baa -0.0049 -2.592 -0.925 -0.865 0.8586 -0.5123 -0.0184 3 H(1) Bbb -0.0042 -2.223 -0.793 -0.741 0.3098 0.4900 0.8148 Bcc 0.0090 4.815 1.718 1.606 0.4084 0.7053 -0.5794 Baa -0.0093 -4.980 -1.777 -1.661 0.2900 0.0875 0.9530 4 H(1) Bbb -0.0059 -3.145 -1.122 -1.049 0.9301 -0.2602 -0.2591 Bcc 0.0152 8.125 2.899 2.710 0.2253 0.9616 -0.1568 Baa -0.0114 -1.533 -0.547 -0.511 0.0060 -0.1769 0.9842 5 C(13) Bbb -0.0066 -0.882 -0.315 -0.294 -0.6145 0.7758 0.1432 Bcc 0.0180 2.415 0.862 0.806 0.7889 0.6056 0.1041 Baa -0.0108 -5.786 -2.065 -1.930 -0.0201 -0.7020 0.7119 6 H(1) Bbb -0.0082 -4.397 -1.569 -1.467 0.6979 -0.5196 -0.4928 Bcc 0.0191 10.183 3.634 3.397 0.7159 0.4869 0.5004 Baa -0.0060 -0.807 -0.288 -0.269 -0.2197 0.9134 -0.3426 7 C(13) Bbb -0.0047 -0.628 -0.224 -0.209 0.0768 0.3662 0.9273 Bcc 0.0107 1.435 0.512 0.479 0.9725 0.1775 -0.1506 Baa -0.0042 -2.248 -0.802 -0.750 0.1697 0.7897 0.5896 8 H(1) Bbb -0.0038 -2.048 -0.731 -0.683 0.3498 -0.6076 0.7131 Bcc 0.0081 4.295 1.533 1.433 0.9213 0.0852 -0.3794 Baa -0.0016 -0.208 -0.074 -0.070 -0.1617 0.8239 0.5431 9 C(13) Bbb -0.0011 -0.153 -0.055 -0.051 0.1894 -0.5142 0.8365 Bcc 0.0027 0.361 0.129 0.120 0.9685 0.2381 -0.0729 Baa -0.0015 -0.795 -0.284 -0.265 -0.4701 0.8742 -0.1218 10 H(1) Bbb -0.0015 -0.777 -0.277 -0.259 -0.0531 0.1097 0.9925 Bcc 0.0029 1.573 0.561 0.525 0.8810 0.4731 -0.0051 Baa -0.0015 -0.822 -0.293 -0.274 -0.1223 -0.4922 0.8618 11 H(1) Bbb -0.0015 -0.807 -0.288 -0.269 -0.3954 0.8206 0.4126 Bcc 0.0031 1.630 0.581 0.544 0.9103 0.2903 0.2950 Baa -0.0008 -0.112 -0.040 -0.037 -0.1295 0.8196 0.5582 12 C(13) Bbb -0.0008 -0.105 -0.037 -0.035 0.1179 -0.5462 0.8293 Bcc 0.0016 0.216 0.077 0.072 0.9845 0.1732 -0.0259 Baa -0.0008 -0.419 -0.149 -0.140 0.0390 0.9922 0.1188 13 H(1) Bbb -0.0008 -0.413 -0.147 -0.138 -0.0331 -0.1176 0.9925 Bcc 0.0016 0.831 0.297 0.277 0.9987 -0.0426 0.0282 Baa -0.0008 -0.408 -0.146 -0.136 0.1535 0.3777 0.9131 14 H(1) Bbb -0.0007 -0.394 -0.140 -0.131 -0.2037 0.9163 -0.3448 Bcc 0.0015 0.802 0.286 0.268 0.9669 0.1331 -0.2176 Baa -0.0005 -0.289 -0.103 -0.096 -0.2004 0.8435 0.4984 15 H(1) Bbb -0.0005 -0.280 -0.100 -0.093 0.0838 -0.4921 0.8665 Bcc 0.0011 0.569 0.203 0.190 0.9761 0.2154 0.0279 Baa -0.8385 60.671 21.649 20.238 0.7203 -0.4124 -0.5578 16 O(17) Bbb -0.7531 54.492 19.444 18.176 0.6354 0.7148 0.2921 Bcc 1.5915 -115.162 -41.093 -38.414 0.2782 -0.5648 0.7769 Baa -1.5477 111.987 39.960 37.355 0.9213 -0.0663 -0.3832 17 O(17) Bbb -1.5058 108.958 38.879 36.345 0.2707 0.8167 0.5096 Bcc 3.0534 -220.945 -78.839 -73.699 0.2792 -0.5732 0.7704 Baa -0.0050 0.360 0.128 0.120 0.1110 0.8007 0.5886 18 O(17) Bbb -0.0046 0.333 0.119 0.111 -0.1877 -0.5648 0.8036 Bcc 0.0096 -0.693 -0.247 -0.231 0.9759 -0.1997 0.0876 Baa -0.0070 0.505 0.180 0.168 0.3769 0.0603 0.9243 19 O(17) Bbb -0.0063 0.456 0.163 0.152 0.4912 0.8330 -0.2547 Bcc 0.0133 -0.961 -0.343 -0.321 0.7853 -0.5500 -0.2844 Baa -0.0076 -4.071 -1.452 -1.358 0.3294 0.0629 0.9421 20 H(1) Bbb -0.0068 -3.622 -1.292 -1.208 0.7196 0.6292 -0.2937 Bcc 0.0144 7.692 2.745 2.566 -0.6113 0.7747 0.1620 --------------------------------------------------------------------------------- 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 --- -11.3673 -1.6928 -0.0009 -0.0003 0.0006 5.1871 Low frequencies --- 47.7043 76.0374 102.1292 Diagonal vibrational polarizability: 6.2135575 41.7313701 24.6794921 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 -- 47.6571 76.0341 102.1273 Red. masses -- 3.6824 2.4140 4.8858 Frc consts -- 0.0049 0.0082 0.0300 IR Inten -- 0.8901 0.4238 1.3781 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.01 0.48 0.00 -0.02 -0.05 -0.06 -0.06 -0.10 2 6 0.02 0.07 0.26 0.02 -0.05 -0.03 -0.09 -0.10 0.02 3 1 0.13 0.27 0.27 0.05 -0.10 -0.02 -0.19 -0.18 0.00 4 1 -0.01 0.01 0.20 0.01 -0.04 -0.07 -0.07 -0.12 0.10 5 6 -0.01 -0.04 0.07 0.01 -0.02 0.04 0.01 -0.05 0.07 6 1 -0.03 -0.20 0.07 0.00 0.03 0.04 0.12 0.03 0.08 7 6 -0.02 -0.02 0.01 0.01 -0.02 0.06 0.00 0.00 -0.03 8 1 -0.10 -0.08 0.02 0.03 0.01 0.06 -0.06 0.02 -0.04 9 6 0.00 0.03 -0.13 0.02 -0.06 0.12 -0.01 0.06 -0.09 10 1 0.00 -0.01 -0.26 -0.08 0.02 0.39 0.03 -0.01 -0.31 11 1 0.05 0.18 -0.14 0.14 -0.33 0.13 -0.09 0.27 -0.10 12 6 -0.02 -0.04 -0.13 -0.01 0.13 -0.17 0.02 -0.05 0.12 13 1 -0.01 0.01 0.01 0.05 0.02 -0.51 0.04 0.07 0.44 14 1 -0.08 -0.20 -0.13 -0.12 0.49 -0.17 0.07 -0.39 0.12 15 1 0.00 0.02 -0.27 0.01 0.02 -0.03 -0.02 0.10 -0.05 16 8 -0.01 0.02 -0.11 0.02 -0.04 0.07 0.01 -0.12 0.26 17 8 -0.05 0.00 -0.20 -0.05 0.10 -0.13 -0.12 0.26 -0.15 18 8 0.03 0.02 0.08 0.01 -0.04 0.03 0.10 -0.01 -0.08 19 8 0.07 -0.05 0.14 -0.02 -0.02 0.02 0.08 0.01 -0.10 20 1 0.07 -0.08 0.15 -0.02 0.00 0.02 0.09 -0.05 -0.01 4 5 6 A A A Frequencies -- 123.0093 158.5653 196.7475 Red. masses -- 4.8780 4.0142 1.2778 Frc consts -- 0.0435 0.0595 0.0291 IR Inten -- 6.4063 6.2194 1.3653 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.04 -0.15 -0.05 0.04 -0.22 -0.21 0.05 0.24 2 6 -0.02 0.04 -0.07 -0.14 -0.01 0.00 0.06 -0.01 -0.04 3 1 -0.06 -0.06 -0.07 -0.37 -0.13 -0.03 0.49 0.08 0.02 4 1 -0.01 0.10 -0.06 -0.11 0.01 0.19 -0.04 -0.16 -0.43 5 6 -0.06 0.07 0.02 0.01 0.07 0.06 0.00 0.01 0.03 6 1 -0.10 0.13 0.01 0.00 0.10 0.06 -0.05 0.05 0.02 7 6 -0.07 0.03 0.08 0.02 0.11 0.05 0.00 0.00 0.06 8 1 -0.06 -0.02 0.09 0.00 0.13 0.05 -0.01 0.01 0.06 9 6 0.01 -0.04 0.03 0.11 0.01 0.02 0.00 0.01 0.02 10 1 0.07 -0.01 0.06 0.20 0.03 0.04 -0.03 -0.01 -0.02 11 1 0.08 -0.07 0.03 0.17 0.01 0.03 0.05 0.05 0.02 12 6 -0.08 -0.17 -0.09 0.02 -0.18 -0.06 -0.02 0.01 -0.03 13 1 -0.21 -0.23 -0.19 -0.12 -0.21 -0.08 0.14 0.13 0.23 14 1 -0.14 -0.09 -0.09 -0.05 -0.18 -0.06 -0.18 -0.31 -0.05 15 1 0.04 -0.32 -0.07 0.15 -0.31 -0.10 -0.02 0.20 -0.35 16 8 -0.03 0.05 0.03 0.15 -0.08 0.07 0.02 -0.01 0.03 17 8 -0.03 0.02 0.03 0.04 -0.16 -0.15 0.00 -0.03 0.00 18 8 -0.16 0.03 0.12 -0.04 0.09 0.03 -0.02 -0.02 0.02 19 8 0.38 0.02 -0.11 -0.13 0.14 0.01 -0.03 0.04 -0.05 20 1 0.37 -0.31 -0.32 -0.17 0.37 -0.14 -0.04 0.08 -0.11 7 8 9 A A A Frequencies -- 214.8670 261.1913 285.5260 Red. masses -- 1.1288 3.5302 2.0815 Frc consts -- 0.0307 0.1419 0.1000 IR Inten -- 0.3779 13.9382 1.5289 Atom AN X Y Z X Y Z X Y Z 1 1 -0.30 0.07 0.29 -0.09 0.06 0.08 0.45 -0.14 -0.18 2 6 -0.01 0.00 0.00 -0.04 0.04 0.04 0.20 -0.03 -0.02 3 1 0.36 0.16 0.05 -0.06 0.11 0.04 0.10 -0.22 -0.03 4 1 -0.11 -0.20 -0.32 -0.05 -0.04 0.09 0.27 0.27 0.04 5 6 0.00 0.00 -0.01 0.06 0.04 -0.01 -0.01 -0.03 0.08 6 1 0.02 0.01 -0.01 0.14 0.05 0.00 -0.06 0.00 0.07 7 6 0.00 0.02 -0.03 0.00 -0.06 -0.04 -0.02 -0.02 0.07 8 1 -0.02 0.01 -0.03 -0.03 -0.18 -0.02 -0.09 -0.04 0.07 9 6 0.00 0.02 -0.03 0.00 -0.01 -0.13 -0.04 0.09 -0.08 10 1 0.03 0.02 -0.06 -0.08 -0.06 -0.25 -0.05 0.01 -0.29 11 1 -0.04 0.03 -0.04 -0.05 0.14 -0.14 -0.03 0.31 -0.09 12 6 -0.01 -0.05 0.02 0.10 0.14 0.03 -0.04 0.02 0.00 13 1 -0.23 -0.19 -0.27 0.15 0.13 -0.02 -0.20 -0.06 -0.17 14 1 0.17 0.29 0.03 0.30 0.25 0.05 0.09 0.22 0.01 15 1 0.04 -0.30 0.36 -0.03 0.19 0.23 -0.02 -0.14 0.22 16 8 0.01 -0.03 0.03 0.11 -0.02 0.08 -0.02 -0.01 0.03 17 8 0.00 0.01 0.01 0.07 0.00 -0.03 -0.05 -0.07 -0.02 18 8 0.02 0.03 -0.02 -0.28 -0.06 0.09 0.02 -0.02 0.03 19 8 0.00 0.01 0.02 -0.01 -0.08 -0.03 -0.03 0.06 -0.05 20 1 0.01 0.01 0.04 -0.11 0.15 -0.53 -0.04 0.14 -0.11 10 11 12 A A A Frequencies -- 333.4572 356.0855 366.1598 Red. masses -- 3.8182 1.8901 2.1901 Frc consts -- 0.2501 0.1412 0.1730 IR Inten -- 2.6413 47.5493 58.9989 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 0.07 -0.02 0.04 -0.06 0.04 0.07 0.01 0.03 2 6 0.11 0.15 -0.01 0.02 -0.03 0.02 0.03 0.07 -0.01 3 1 0.10 0.13 -0.01 -0.03 0.02 0.01 0.08 0.08 -0.01 4 1 0.15 0.30 0.00 0.03 -0.04 0.09 0.04 0.15 -0.05 5 6 0.01 0.12 0.02 0.04 -0.05 -0.05 -0.04 0.04 -0.01 6 1 0.12 0.20 0.02 0.06 -0.09 -0.04 -0.01 0.06 0.00 7 6 -0.08 0.03 -0.10 0.02 -0.01 -0.03 -0.01 0.02 -0.06 8 1 -0.13 0.11 -0.11 0.09 0.00 -0.02 -0.03 0.05 -0.06 9 6 -0.13 -0.03 0.03 -0.09 0.04 0.04 0.06 -0.06 0.00 10 1 -0.11 0.02 0.16 -0.09 0.04 0.04 0.09 0.00 0.13 11 1 -0.19 -0.19 0.03 -0.12 0.01 0.04 0.04 -0.19 0.01 12 6 -0.15 0.00 0.03 -0.16 -0.03 -0.01 0.10 0.00 0.01 13 1 -0.12 0.02 0.08 -0.23 -0.04 0.00 0.17 0.03 0.05 14 1 -0.20 -0.08 0.02 -0.25 -0.07 -0.01 0.12 -0.03 0.01 15 1 -0.15 0.04 -0.05 -0.07 -0.09 -0.09 0.03 0.08 0.00 16 8 0.15 0.00 0.16 0.05 -0.03 -0.03 -0.09 0.00 0.06 17 8 0.04 -0.10 -0.07 0.09 0.08 0.02 -0.14 -0.08 0.00 18 8 -0.01 0.02 -0.13 0.02 0.01 0.00 0.05 0.04 -0.05 19 8 0.01 -0.14 0.05 0.02 -0.02 0.04 0.05 -0.07 0.08 20 1 0.08 -0.40 0.35 -0.13 0.58 -0.59 -0.10 0.59 -0.61 13 14 15 A A A Frequencies -- 410.1350 507.0704 532.4472 Red. masses -- 3.7915 3.2976 3.6862 Frc consts -- 0.3758 0.4995 0.6157 IR Inten -- 10.6174 3.0856 3.2368 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 0.24 -0.27 -0.04 0.12 0.13 0.10 -0.09 0.05 2 6 -0.13 -0.01 -0.06 -0.06 0.22 -0.04 0.02 -0.01 0.00 3 1 -0.12 -0.28 -0.05 -0.21 0.54 -0.07 0.05 0.02 0.01 4 1 -0.19 -0.23 -0.15 -0.04 0.16 0.20 0.04 0.10 -0.01 5 6 0.01 0.11 0.18 0.01 0.06 -0.19 -0.03 -0.03 -0.02 6 1 -0.10 0.15 0.17 0.00 0.20 -0.19 -0.11 -0.05 -0.03 7 6 -0.02 -0.04 0.13 0.10 -0.10 0.08 0.06 0.14 0.06 8 1 -0.16 0.05 0.11 0.28 -0.20 0.11 0.19 0.32 0.04 9 6 -0.02 0.03 -0.02 0.00 0.04 0.03 0.14 0.25 0.12 10 1 -0.08 -0.04 -0.21 -0.08 -0.05 -0.19 0.17 0.18 -0.10 11 1 0.03 0.24 -0.03 0.02 0.26 0.03 0.20 0.46 0.11 12 6 -0.02 0.00 0.00 -0.04 0.00 -0.01 0.04 0.01 -0.02 13 1 -0.09 -0.03 -0.05 -0.10 -0.03 -0.07 -0.18 -0.04 -0.06 14 1 0.02 0.07 0.01 -0.13 0.03 -0.02 -0.16 -0.03 -0.03 15 1 -0.01 -0.06 0.08 0.04 -0.08 -0.05 0.28 -0.20 -0.16 16 8 0.05 0.23 -0.05 -0.02 -0.06 0.06 -0.04 -0.08 -0.02 17 8 0.03 -0.03 -0.03 -0.06 -0.03 0.00 -0.02 0.03 0.02 18 8 0.13 -0.14 -0.05 0.12 -0.15 0.10 -0.12 -0.02 -0.10 19 8 0.00 -0.16 -0.01 -0.02 0.01 -0.06 -0.03 -0.22 0.01 20 1 -0.07 0.20 -0.25 0.00 0.02 0.05 -0.03 -0.22 -0.03 16 17 18 A A A Frequencies -- 601.0729 775.7553 861.9862 Red. masses -- 3.4759 1.3284 3.2116 Frc consts -- 0.7399 0.4710 1.4060 IR Inten -- 17.6462 1.3385 6.6955 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 0.12 -0.07 0.01 0.01 -0.02 -0.23 0.59 -0.44 2 6 0.04 -0.10 0.03 0.00 0.01 0.00 0.04 0.17 0.00 3 1 -0.06 -0.13 0.02 0.01 -0.01 0.00 -0.07 -0.27 0.00 4 1 -0.02 -0.41 0.09 0.00 0.04 -0.02 -0.05 -0.15 -0.11 5 6 0.23 0.00 -0.02 -0.01 0.00 0.01 0.19 0.09 0.14 6 1 0.51 -0.03 0.01 -0.03 -0.01 0.01 0.03 -0.21 0.13 7 6 0.16 -0.04 -0.14 -0.01 0.01 -0.02 0.04 0.02 0.03 8 1 0.31 -0.10 -0.12 -0.12 -0.13 -0.01 -0.07 0.08 0.02 9 6 0.01 0.08 0.04 0.01 0.10 -0.07 0.00 -0.05 -0.03 10 1 -0.04 0.08 0.08 -0.09 0.28 0.49 -0.06 -0.05 -0.03 11 1 -0.08 -0.01 0.04 0.16 -0.47 -0.04 0.03 -0.04 -0.03 12 6 -0.07 0.01 0.01 0.01 0.03 -0.02 -0.06 0.01 0.01 13 1 -0.21 -0.01 0.02 -0.35 0.05 0.26 -0.02 0.03 0.04 14 1 -0.20 -0.06 0.00 0.27 -0.26 0.00 0.03 0.01 0.01 15 1 0.08 -0.11 -0.11 0.08 -0.14 0.10 -0.14 0.06 0.08 16 8 -0.06 0.16 0.06 0.00 -0.01 0.00 -0.10 -0.22 -0.10 17 8 -0.15 -0.10 -0.03 0.01 0.00 0.00 -0.01 0.03 0.03 18 8 -0.07 0.01 0.03 0.02 -0.05 0.06 -0.02 0.01 -0.02 19 8 0.00 0.02 0.00 -0.02 -0.02 -0.03 0.00 0.00 0.01 20 1 0.02 -0.12 0.08 -0.01 0.00 0.00 0.00 -0.02 0.01 19 20 21 A A A Frequencies -- 899.7847 958.2952 963.6743 Red. masses -- 1.6217 1.6785 2.5117 Frc consts -- 0.7736 0.9082 1.3743 IR Inten -- 2.9733 6.9610 29.2110 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.05 0.19 0.14 -0.14 0.00 0.00 -0.05 0.05 2 6 0.08 -0.08 -0.02 -0.07 0.01 0.01 0.02 -0.05 0.01 3 1 -0.20 0.31 -0.08 0.17 -0.12 0.05 0.00 -0.01 0.01 4 1 0.07 -0.42 0.38 -0.03 0.33 -0.22 0.02 -0.10 0.06 5 6 0.08 0.04 -0.07 -0.04 -0.03 0.00 0.03 0.05 -0.02 6 1 -0.12 0.29 -0.10 0.06 -0.13 0.02 0.05 0.05 -0.02 7 6 -0.05 0.04 0.13 0.14 0.04 0.03 -0.04 0.18 -0.07 8 1 -0.05 0.19 0.11 0.38 0.14 0.03 -0.14 -0.05 -0.04 9 6 -0.01 -0.03 -0.03 0.05 -0.07 -0.04 0.03 0.01 -0.04 10 1 -0.06 -0.02 0.03 0.00 -0.09 -0.06 0.55 0.14 0.05 11 1 0.26 -0.04 -0.02 0.33 -0.02 -0.03 -0.18 -0.08 -0.04 12 6 -0.04 -0.01 -0.03 -0.14 0.00 -0.03 -0.06 -0.06 0.04 13 1 -0.02 0.06 0.14 -0.03 0.09 0.17 0.41 -0.03 -0.16 14 1 0.28 -0.05 -0.01 0.26 0.00 0.00 -0.18 0.27 0.03 15 1 -0.23 0.09 0.20 -0.42 0.18 0.27 -0.30 0.27 -0.01 16 8 -0.01 0.00 0.00 0.01 0.03 0.01 -0.01 -0.01 -0.01 17 8 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 18 8 -0.01 0.03 -0.05 -0.01 0.01 0.00 0.07 0.00 0.17 19 8 0.00 -0.02 0.01 0.00 -0.02 -0.01 -0.05 -0.11 -0.11 20 1 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.03 0.01 0.00 22 23 24 A A A Frequencies -- 1036.3331 1051.5870 1081.7101 Red. masses -- 2.9065 2.3165 3.3543 Frc consts -- 1.8391 1.5093 2.3125 IR Inten -- 1.2419 2.5141 19.2232 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.27 -0.22 0.15 -0.32 0.21 -0.18 0.29 -0.11 2 6 0.03 0.06 0.03 -0.05 -0.09 0.00 0.05 0.09 -0.04 3 1 -0.03 -0.21 0.03 0.12 0.07 0.03 -0.21 0.13 -0.09 4 1 -0.03 -0.09 -0.10 0.03 0.19 0.04 -0.01 -0.21 0.06 5 6 -0.01 -0.08 -0.06 0.03 0.15 0.05 -0.06 -0.17 0.02 6 1 0.22 -0.29 -0.03 -0.17 0.30 0.02 -0.11 -0.18 0.02 7 6 -0.05 0.00 0.05 0.10 -0.03 0.02 -0.05 -0.17 0.02 8 1 0.34 0.11 0.06 -0.02 -0.07 0.01 -0.24 -0.30 0.02 9 6 -0.17 0.01 0.07 0.00 -0.10 -0.04 0.21 -0.02 -0.03 10 1 -0.39 -0.06 -0.03 -0.35 -0.18 -0.10 0.29 -0.01 -0.01 11 1 -0.02 0.13 0.08 -0.18 -0.08 -0.05 0.34 -0.03 -0.03 12 6 0.12 -0.06 -0.09 0.02 0.08 0.04 -0.12 0.08 0.08 13 1 0.11 -0.01 0.06 -0.33 -0.01 -0.01 -0.20 0.04 0.01 14 1 0.41 -0.14 -0.08 -0.22 -0.11 0.02 -0.32 0.08 0.07 15 1 0.04 -0.05 0.08 0.32 -0.21 -0.13 0.00 0.00 -0.03 16 8 0.02 0.03 0.03 -0.03 -0.04 -0.04 0.03 0.04 0.03 17 8 -0.01 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 18 8 0.05 0.17 0.09 0.03 0.14 0.05 0.01 0.18 0.01 19 8 -0.04 -0.12 -0.10 -0.03 -0.08 -0.08 -0.02 -0.06 -0.06 20 1 -0.03 0.02 0.02 -0.02 0.02 0.04 -0.02 0.03 0.01 25 26 27 A A A Frequencies -- 1124.0957 1140.9943 1167.3022 Red. masses -- 2.4617 2.1401 2.0326 Frc consts -- 1.8327 1.6415 1.6318 IR Inten -- 6.0296 13.5305 9.1003 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.15 -0.22 -0.19 0.30 -0.11 -0.04 0.09 -0.06 2 6 0.04 -0.06 0.17 0.10 0.02 0.02 0.02 -0.01 0.05 3 1 0.13 -0.67 0.21 -0.21 -0.08 -0.03 -0.01 -0.17 0.05 4 1 -0.04 -0.20 -0.16 0.02 -0.36 0.09 0.00 -0.08 0.00 5 6 -0.07 0.18 -0.19 -0.14 -0.07 -0.02 -0.07 0.05 -0.01 6 1 0.01 0.06 -0.18 -0.44 -0.04 -0.05 -0.47 0.20 -0.05 7 6 -0.10 -0.04 -0.02 0.12 0.15 -0.02 0.14 -0.13 0.06 8 1 0.09 -0.17 0.01 0.18 0.30 -0.04 0.18 -0.27 0.07 9 6 0.07 -0.03 0.03 -0.01 -0.10 -0.08 -0.05 0.12 -0.06 10 1 0.10 -0.06 -0.07 -0.17 -0.12 -0.07 0.00 0.22 0.22 11 1 0.25 0.12 0.03 -0.24 -0.13 -0.09 -0.20 -0.25 -0.05 12 6 -0.03 0.05 0.00 0.01 0.05 0.03 0.00 -0.10 0.02 13 1 -0.18 0.05 0.07 -0.20 -0.02 -0.04 0.41 -0.08 -0.13 14 1 -0.01 -0.06 0.01 -0.18 -0.06 0.02 -0.02 0.20 0.01 15 1 0.04 -0.06 0.03 0.18 -0.09 -0.09 -0.18 0.17 -0.06 16 8 0.00 -0.02 0.02 0.04 0.02 0.03 0.01 -0.01 0.01 17 8 0.02 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 18 8 0.02 -0.02 -0.01 -0.01 -0.06 0.03 -0.03 0.06 -0.06 19 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 20 1 0.00 0.03 0.01 0.00 -0.02 -0.02 0.00 -0.01 0.02 28 29 30 A A A Frequencies -- 1195.8603 1268.7466 1291.7279 Red. masses -- 2.5559 4.7079 1.6436 Frc consts -- 2.1535 4.4650 1.6158 IR Inten -- 0.9795 9.8297 13.2619 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 -0.05 -0.10 0.06 -0.02 -0.03 -0.07 -0.01 0.11 2 6 -0.06 0.02 0.03 -0.02 0.00 0.02 0.03 -0.01 -0.03 3 1 0.15 -0.14 0.07 0.03 -0.07 0.03 -0.07 0.04 -0.04 4 1 -0.05 0.18 -0.19 -0.03 0.00 -0.07 0.04 -0.05 0.10 5 6 0.11 -0.06 -0.14 0.03 -0.01 -0.03 -0.07 0.05 0.07 6 1 0.35 -0.27 -0.10 -0.18 0.09 -0.06 0.37 0.11 0.10 7 6 -0.04 0.07 0.22 0.05 0.00 -0.01 -0.06 -0.04 -0.04 8 1 -0.11 0.05 0.22 -0.61 -0.28 -0.02 0.55 0.20 -0.03 9 6 -0.02 -0.02 -0.16 0.02 0.00 0.09 -0.03 0.02 -0.06 10 1 -0.07 0.08 0.16 0.08 -0.05 -0.08 -0.14 0.04 0.07 11 1 -0.09 -0.30 -0.14 -0.30 0.12 0.07 0.53 -0.04 -0.04 12 6 0.03 0.01 0.10 -0.01 0.00 -0.07 0.01 -0.02 0.07 13 1 0.02 -0.10 -0.20 -0.04 0.07 0.15 0.10 -0.08 -0.15 14 1 -0.39 0.11 0.07 0.21 -0.08 -0.05 -0.16 0.10 0.05 15 1 0.18 0.00 -0.21 -0.10 -0.02 0.15 0.08 0.03 -0.15 16 8 0.03 0.03 0.01 0.32 -0.04 -0.14 0.08 -0.04 -0.07 17 8 -0.05 -0.01 0.01 -0.30 0.05 0.14 -0.07 0.02 0.04 18 8 -0.01 0.00 -0.05 -0.01 0.01 -0.01 0.01 -0.01 0.02 19 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 20 1 0.00 -0.02 -0.01 0.00 0.04 0.03 0.00 0.01 0.00 31 32 33 A A A Frequencies -- 1323.9486 1339.5800 1356.4714 Red. masses -- 1.2012 1.2768 1.2201 Frc consts -- 1.2405 1.3500 1.3228 IR Inten -- 0.5967 4.1325 6.5954 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.03 0.08 0.09 0.02 -0.12 -0.06 0.14 -0.09 2 6 0.01 0.00 -0.03 -0.03 0.02 0.04 0.02 0.01 0.04 3 1 -0.03 0.02 -0.03 0.07 -0.05 0.05 -0.08 -0.02 0.03 4 1 0.01 -0.08 0.09 -0.05 0.05 -0.14 -0.01 0.07 -0.14 5 6 -0.04 0.03 0.04 0.07 -0.07 0.00 -0.05 -0.09 0.01 6 1 0.21 -0.10 0.07 -0.24 0.47 -0.06 0.46 0.77 0.01 7 6 -0.01 0.01 0.06 -0.03 -0.08 -0.01 0.02 0.05 0.02 8 1 0.45 -0.34 0.14 0.15 0.59 -0.07 -0.06 -0.25 0.05 9 6 -0.03 -0.04 -0.01 -0.04 -0.01 -0.02 0.03 0.00 0.01 10 1 0.59 0.07 0.00 0.47 0.08 -0.01 -0.16 -0.04 -0.01 11 1 -0.37 -0.04 -0.02 -0.05 -0.05 -0.02 -0.10 0.00 0.00 12 6 0.00 0.05 -0.04 0.00 0.04 0.00 0.00 -0.01 -0.01 13 1 -0.15 0.05 0.06 -0.05 0.02 -0.02 -0.02 0.00 0.03 14 1 0.08 -0.14 -0.03 0.04 -0.08 -0.01 -0.02 0.02 -0.01 15 1 0.07 -0.08 0.06 0.09 -0.07 -0.02 -0.05 0.03 0.03 16 8 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.03 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 18 8 0.00 0.01 -0.04 0.00 0.01 0.03 0.00 0.00 -0.01 19 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 20 1 0.00 -0.02 -0.01 0.00 0.03 0.03 -0.01 -0.05 -0.06 34 35 36 A A A Frequencies -- 1388.8300 1409.5987 1416.7683 Red. masses -- 1.3797 1.4828 1.2713 Frc consts -- 1.5680 1.7359 1.5035 IR Inten -- 0.9029 0.2998 16.1747 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.00 -0.08 0.16 -0.12 0.02 -0.30 0.32 -0.33 2 6 -0.02 0.01 0.01 -0.04 0.05 -0.02 0.02 -0.13 0.05 3 1 0.07 0.02 0.02 0.18 -0.13 0.03 -0.10 0.51 -0.01 4 1 -0.02 0.01 -0.03 -0.05 -0.13 0.10 0.11 0.50 -0.20 5 6 0.06 -0.05 0.01 0.08 -0.04 0.03 0.03 0.02 0.00 6 1 -0.37 0.14 -0.04 -0.37 0.11 -0.02 -0.17 -0.10 -0.02 7 6 0.02 0.08 -0.03 -0.12 0.03 -0.03 -0.05 0.00 0.00 8 1 0.04 -0.55 0.04 0.51 -0.18 0.04 0.21 -0.06 0.02 9 6 -0.12 -0.04 0.01 0.10 0.01 0.00 0.03 0.00 0.00 10 1 0.18 0.01 0.00 -0.34 -0.04 0.02 -0.03 0.00 0.03 11 1 0.60 0.14 0.02 -0.25 -0.01 -0.02 -0.09 0.02 -0.01 12 6 0.02 0.02 0.03 0.03 -0.03 -0.01 0.00 0.00 0.00 13 1 0.02 -0.04 -0.13 -0.17 -0.01 0.13 -0.02 0.01 0.02 14 1 -0.02 -0.09 0.03 -0.14 0.15 -0.02 0.00 0.01 0.00 15 1 0.13 -0.06 -0.07 -0.17 0.16 0.05 -0.01 0.01 0.00 16 8 0.00 0.01 0.01 0.01 0.01 0.00 0.01 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 18 8 0.00 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 20 1 -0.01 -0.08 -0.07 -0.03 -0.18 -0.17 -0.01 -0.04 -0.04 37 38 39 A A A Frequencies -- 1423.6104 1437.0996 1486.0252 Red. masses -- 1.2760 1.1375 1.0772 Frc consts -- 1.5236 1.3841 1.4015 IR Inten -- 6.7283 59.7033 1.7370 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.02 0.01 -0.01 0.00 0.02 0.07 0.02 -0.15 2 6 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 3 1 0.04 -0.04 0.01 -0.03 0.00 -0.01 0.17 0.08 0.03 4 1 -0.01 -0.02 0.03 0.00 0.00 -0.01 -0.01 -0.09 0.11 5 6 0.01 -0.01 0.00 -0.02 0.02 -0.01 -0.02 0.00 0.00 6 1 -0.03 0.02 0.00 0.07 -0.06 0.00 0.04 0.01 0.01 7 6 -0.03 0.01 0.00 0.03 -0.03 0.01 0.02 -0.01 0.00 8 1 0.09 -0.03 0.02 -0.14 0.13 -0.03 -0.03 0.05 -0.02 9 6 0.06 0.00 0.00 -0.02 0.00 0.00 0.02 -0.06 -0.04 10 1 -0.15 -0.03 -0.01 0.10 0.02 0.00 -0.06 0.18 0.62 11 1 -0.15 -0.04 -0.01 0.04 -0.01 0.00 -0.11 0.64 -0.05 12 6 -0.13 0.03 0.03 0.02 0.00 -0.01 0.00 0.01 0.00 13 1 0.52 0.07 -0.19 -0.07 -0.01 0.01 0.04 -0.03 -0.13 14 1 0.50 -0.13 0.06 -0.08 -0.01 -0.01 -0.03 -0.16 0.00 15 1 0.33 -0.34 -0.23 -0.05 0.04 0.06 -0.05 0.01 0.09 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 8 0.01 0.00 0.00 0.04 0.02 0.01 0.00 0.00 0.00 19 8 -0.01 0.01 0.01 -0.04 0.02 0.03 0.00 0.00 0.00 20 1 -0.03 -0.17 -0.15 -0.12 -0.71 -0.63 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1495.0259 1502.7063 1505.3364 Red. masses -- 1.0619 1.0425 1.0449 Frc consts -- 1.3984 1.3870 1.3951 IR Inten -- 5.7098 8.5497 5.8473 Atom AN X Y Z X Y Z X Y Z 1 1 -0.28 -0.04 0.53 0.11 -0.07 0.00 -0.38 0.21 0.08 2 6 0.04 0.01 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.04 3 1 -0.47 -0.39 -0.07 -0.16 0.07 -0.02 0.41 -0.27 0.05 4 1 0.06 0.31 -0.22 -0.05 -0.09 -0.20 0.16 0.32 0.56 5 6 0.05 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.02 -0.02 6 1 -0.12 0.02 -0.03 0.01 -0.03 0.01 0.00 0.07 -0.03 7 6 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.06 0.02 -0.01 9 6 0.01 -0.02 -0.01 -0.01 -0.03 0.00 -0.01 -0.01 0.01 10 1 -0.02 0.05 0.18 0.05 0.02 0.10 0.06 -0.01 -0.02 11 1 -0.03 0.19 -0.02 -0.04 0.14 0.00 0.00 0.00 0.01 12 6 0.00 0.01 0.00 -0.01 -0.03 0.03 0.00 -0.01 0.01 13 1 0.02 -0.01 -0.05 -0.37 -0.08 0.05 -0.15 -0.04 -0.02 14 1 -0.03 -0.07 0.00 0.43 0.36 0.04 0.15 0.08 0.02 15 1 -0.02 0.00 0.05 0.04 0.27 -0.57 0.00 0.12 -0.19 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 43 44 45 A A A Frequencies -- 1514.1417 3053.1006 3056.0183 Red. masses -- 1.0541 1.0688 1.0379 Frc consts -- 1.4238 5.8698 5.7108 IR Inten -- 7.8720 8.6900 26.5480 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.02 0.02 -0.03 -0.04 -0.02 -0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.02 -0.03 0.00 -0.01 0.00 0.05 0.00 0.00 0.02 4 1 0.01 0.03 0.04 0.04 -0.01 -0.01 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.00 0.03 0.00 0.00 0.02 7 6 0.01 0.00 0.00 0.00 0.01 0.04 0.00 0.00 0.01 8 1 0.00 0.01 0.00 0.03 -0.05 -0.45 0.01 -0.01 -0.10 9 6 -0.02 -0.03 -0.02 0.01 -0.03 -0.06 0.00 -0.01 0.00 10 1 0.05 0.04 0.12 -0.05 0.33 -0.13 -0.01 0.07 -0.03 11 1 0.06 0.12 -0.02 -0.03 0.02 0.79 0.00 0.00 0.06 12 6 -0.01 -0.03 -0.04 0.00 0.00 0.01 0.04 -0.01 -0.03 13 1 0.18 0.24 0.62 0.01 -0.05 0.02 -0.07 0.42 -0.15 14 1 -0.15 0.53 -0.03 0.01 0.00 -0.14 -0.03 0.00 0.69 15 1 0.24 -0.34 0.01 0.01 0.00 0.00 -0.39 -0.33 -0.20 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 8 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 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3062.2978 3063.4415 3094.9185 Red. masses -- 1.0382 1.0778 1.0867 Frc consts -- 5.7364 5.9594 6.1328 IR Inten -- 10.3262 12.9106 6.2993 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 -0.36 -0.19 0.03 0.04 0.02 -0.08 -0.09 -0.05 2 6 -0.01 0.04 -0.03 0.00 0.00 0.01 0.00 0.01 0.01 3 1 -0.11 0.04 0.69 0.02 -0.01 -0.09 0.02 -0.01 -0.11 4 1 0.47 -0.10 -0.09 -0.07 0.01 0.02 0.08 -0.01 -0.01 5 6 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.08 6 1 0.01 0.00 -0.06 0.01 -0.01 -0.18 -0.08 0.05 0.93 7 6 0.00 0.00 -0.01 0.01 -0.01 -0.07 0.00 0.00 -0.01 8 1 -0.01 0.02 0.13 -0.06 0.10 0.83 -0.01 0.02 0.15 9 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 -0.02 0.01 10 1 -0.01 0.05 -0.02 -0.05 0.29 -0.11 -0.03 0.21 -0.07 11 1 0.00 0.00 -0.04 -0.01 0.01 0.38 0.01 0.00 -0.06 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 15 1 0.01 0.00 0.00 -0.05 -0.05 -0.03 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 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 -- 3105.8934 3126.6836 3144.5925 Red. masses -- 1.0975 1.1018 1.1015 Frc consts -- 6.2376 6.3462 6.4176 IR Inten -- 14.6092 33.9710 13.5532 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.02 -0.01 0.01 0.01 0.01 0.31 0.40 0.19 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.08 3 1 0.01 0.00 -0.05 0.00 0.00 0.01 -0.11 0.03 0.67 4 1 -0.07 0.02 0.01 0.02 0.00 0.00 -0.42 0.08 0.06 5 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 6 1 0.02 -0.01 -0.21 0.00 0.00 0.02 -0.01 0.01 0.17 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.02 -0.15 0.00 0.01 0.04 0.00 0.00 0.02 9 6 0.01 -0.06 0.06 0.00 0.01 -0.02 0.00 0.00 0.00 10 1 -0.12 0.75 -0.26 0.03 -0.15 0.05 0.00 0.03 -0.01 11 1 0.01 -0.02 -0.41 -0.01 0.01 0.20 0.00 0.00 0.00 12 6 -0.01 0.01 -0.02 -0.04 -0.02 -0.08 0.00 0.01 0.00 13 1 0.04 -0.23 0.07 0.01 -0.12 0.02 0.02 -0.13 0.04 14 1 -0.01 0.00 0.18 -0.04 -0.01 0.63 0.00 0.00 0.04 15 1 0.09 0.07 0.04 0.51 0.43 0.25 -0.05 -0.04 -0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 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 -- 3148.1749 3154.2214 3788.8713 Red. masses -- 1.1020 1.1018 1.0680 Frc consts -- 6.4350 6.4586 9.0330 IR Inten -- 16.5969 7.8784 49.9868 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 -0.01 0.36 0.50 0.26 0.00 0.00 0.00 2 6 0.02 0.00 -0.01 -0.09 -0.03 -0.01 0.00 0.00 0.00 3 1 -0.01 0.01 0.10 -0.01 -0.01 -0.04 0.00 0.00 0.00 4 1 -0.17 0.04 0.03 0.69 -0.16 -0.13 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 10 1 -0.03 0.18 -0.06 -0.01 0.09 -0.03 0.00 0.00 0.00 11 1 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 0.00 12 6 -0.01 -0.08 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.14 0.77 -0.27 -0.02 0.10 -0.04 0.00 0.00 0.00 14 1 0.01 -0.01 -0.22 0.00 0.00 -0.03 0.00 0.00 0.00 15 1 0.29 0.23 0.16 0.03 0.03 0.02 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 0.06 0.00 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.98 -0.05 0.18 ------------------- - 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 789.199421592.359392214.72087 X 0.99997 0.00690 0.00213 Y -0.00689 0.99996 -0.00480 Z -0.00216 0.00479 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10975 0.05439 0.03911 Rotational constants (GHZ): 2.28680 1.13338 0.81488 Zero-point vibrational energy 435365.1 (Joules/Mol) 104.05476 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.57 109.40 146.94 176.98 228.14 (Kelvin) 283.08 309.15 375.80 410.81 479.77 512.33 526.82 590.09 729.56 766.07 864.81 1116.14 1240.20 1294.59 1378.77 1386.51 1491.05 1513.00 1556.34 1617.32 1641.63 1679.49 1720.57 1825.44 1858.51 1904.86 1927.35 1951.66 1998.21 2028.10 2038.41 2048.26 2067.66 2138.06 2151.01 2162.06 2165.84 2178.51 4392.73 4396.92 4405.96 4407.60 4452.89 4468.68 4498.59 4524.36 4529.52 4538.22 5451.33 Zero-point correction= 0.165822 (Hartree/Particle) Thermal correction to Energy= 0.176866 Thermal correction to Enthalpy= 0.177810 Thermal correction to Gibbs Free Energy= 0.128313 Sum of electronic and zero-point Energies= -497.696723 Sum of electronic and thermal Energies= -497.685679 Sum of electronic and thermal Enthalpies= -497.684734 Sum of electronic and thermal Free Energies= -497.734231 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.985 38.460 104.175 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.411 Vibrational 109.208 32.499 32.773 Vibration 1 0.595 1.978 4.912 Vibration 2 0.599 1.965 3.991 Vibration 3 0.604 1.947 3.413 Vibration 4 0.610 1.930 3.053 Vibration 5 0.621 1.893 2.567 Vibration 6 0.636 1.844 2.163 Vibration 7 0.645 1.818 2.002 Vibration 8 0.669 1.744 1.654 Vibration 9 0.683 1.701 1.500 Vibration 10 0.715 1.609 1.243 Vibration 11 0.732 1.563 1.139 Vibration 12 0.739 1.542 1.096 Vibration 13 0.774 1.448 0.926 Vibration 14 0.862 1.234 0.641 Vibration 15 0.887 1.178 0.582 Vibration 16 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.955505D-59 -59.019767 -135.898036 Total V=0 0.178982D+18 17.252809 39.726060 Vib (Bot) 0.129661D-72 -72.887190 -167.828957 Vib (Bot) 1 0.433868D+01 0.637357 1.467569 Vib (Bot) 2 0.271019D+01 0.433000 0.997020 Vib (Bot) 3 0.200869D+01 0.302914 0.697485 Vib (Bot) 4 0.166015D+01 0.220146 0.506906 Vib (Bot) 5 0.127553D+01 0.105690 0.243360 Vib (Bot) 6 0.101471D+01 0.006341 0.014602 Vib (Bot) 7 0.922547D+00 -0.035011 -0.080617 Vib (Bot) 8 0.743201D+00 -0.128894 -0.296788 Vib (Bot) 9 0.671382D+00 -0.173030 -0.398417 Vib (Bot) 10 0.559135D+00 -0.252483 -0.581364 Vib (Bot) 11 0.516075D+00 -0.287288 -0.661504 Vib (Bot) 12 0.498511D+00 -0.302325 -0.696130 Vib (Bot) 13 0.431332D+00 -0.365188 -0.840877 Vib (Bot) 14 0.322083D+00 -0.492032 -1.132945 Vib (Bot) 15 0.299681D+00 -0.523341 -1.205037 Vib (Bot) 16 0.248148D+00 -0.605289 -1.393730 Vib (V=0) 0.242877D+04 3.385386 7.795139 Vib (V=0) 1 0.486739D+01 0.687296 1.582558 Vib (V=0) 2 0.325593D+01 0.512675 1.180478 Vib (V=0) 3 0.256999D+01 0.409931 0.943901 Vib (V=0) 4 0.223381D+01 0.349046 0.803707 Vib (V=0) 5 0.187003D+01 0.271848 0.625952 Vib (V=0) 6 0.163121D+01 0.212510 0.489321 Vib (V=0) 7 0.154933D+01 0.190144 0.437823 Vib (V=0) 8 0.139574D+01 0.144804 0.333424 Vib (V=0) 9 0.133711D+01 0.126167 0.290511 Vib (V=0) 10 0.125009D+01 0.096941 0.223214 Vib (V=0) 11 0.121856D+01 0.085848 0.197672 Vib (V=0) 12 0.120605D+01 0.081367 0.187354 Vib (V=0) 13 0.116034D+01 0.064585 0.148712 Vib (V=0) 14 0.109476D+01 0.039318 0.090534 Vib (V=0) 15 0.108293D+01 0.034601 0.079671 Vib (V=0) 16 0.105819D+01 0.024564 0.056561 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.597200D+06 5.776120 13.300007 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001729 -0.000003654 0.000002888 2 6 0.000009387 0.000005344 -0.000000630 3 1 -0.000000262 -0.000000121 0.000002024 4 1 0.000001755 -0.000002000 0.000000301 5 6 -0.000046843 -0.000012176 -0.000010579 6 1 0.000005676 0.000003510 0.000001639 7 6 0.000022314 -0.000024664 0.000002139 8 1 -0.000000355 0.000003806 -0.000001114 9 6 -0.000006968 -0.000001823 0.000005700 10 1 -0.000002655 0.000002707 -0.000000928 11 1 0.000001216 -0.000000017 -0.000001580 12 6 0.000001115 0.000001224 -0.000002104 13 1 -0.000000785 0.000002368 -0.000000927 14 1 0.000000195 0.000000488 0.000000754 15 1 -0.000001645 0.000000359 -0.000000887 16 8 0.000036595 0.000015935 0.000006724 17 8 -0.000022328 0.000001466 0.000006303 18 8 0.000004780 0.000017061 -0.000008936 19 8 -0.000000552 -0.000007607 -0.000000227 20 1 -0.000002370 -0.000002206 -0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046843 RMS 0.000010445 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025223 RMS 0.000006539 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 --- 0.00117 0.00175 0.00231 0.00349 0.00450 Eigenvalues --- 0.00897 0.01707 0.03487 0.03641 0.03847 Eigenvalues --- 0.04227 0.04424 0.04503 0.04558 0.04595 Eigenvalues --- 0.05293 0.05528 0.06547 0.07146 0.07271 Eigenvalues --- 0.10642 0.12317 0.12393 0.13019 0.14109 Eigenvalues --- 0.14567 0.15776 0.16676 0.17971 0.19216 Eigenvalues --- 0.19961 0.21340 0.21645 0.24203 0.27810 Eigenvalues --- 0.29160 0.29417 0.31383 0.31793 0.33336 Eigenvalues --- 0.33445 0.33582 0.33886 0.34170 0.34301 Eigenvalues --- 0.34366 0.34458 0.34837 0.35003 0.35118 Eigenvalues --- 0.35645 0.44958 0.51485 0.53311 Angle between quadratic step and forces= 73.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033293 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05617 0.00000 0.00000 0.00001 0.00001 2.05618 R2 2.06046 0.00000 0.00000 0.00000 0.00000 2.06046 R3 2.05622 0.00000 0.00000 0.00001 0.00001 2.05623 R4 2.85943 0.00000 0.00000 -0.00001 -0.00001 2.85942 R5 2.06097 0.00000 0.00000 -0.00001 -0.00001 2.06096 R6 2.88634 -0.00002 0.00000 -0.00012 -0.00012 2.88622 R7 2.76433 0.00003 0.00000 0.00017 0.00017 2.76450 R8 2.06596 0.00000 0.00000 -0.00001 -0.00001 2.06595 R9 2.87986 0.00000 0.00000 0.00000 0.00000 2.87986 R10 2.68779 0.00001 0.00000 0.00009 0.00009 2.68788 R11 2.06023 0.00000 0.00000 0.00000 0.00000 2.06023 R12 2.06526 0.00000 0.00000 0.00001 0.00001 2.06527 R13 2.87693 0.00000 0.00000 0.00001 0.00001 2.87694 R14 2.05607 0.00000 0.00000 0.00000 0.00000 2.05608 R15 2.06147 0.00000 0.00000 0.00000 0.00000 2.06148 R16 2.05838 0.00000 0.00000 0.00000 0.00000 2.05839 R17 2.45708 -0.00002 0.00000 -0.00005 -0.00005 2.45702 R18 2.68346 -0.00001 0.00000 -0.00002 -0.00002 2.68343 R19 1.82373 0.00000 0.00000 0.00000 0.00000 1.82372 A1 1.89924 0.00000 0.00000 -0.00002 -0.00002 1.89922 A2 1.88501 0.00000 0.00000 -0.00001 -0.00001 1.88500 A3 1.92803 0.00001 0.00000 0.00005 0.00005 1.92808 A4 1.90280 0.00000 0.00000 -0.00001 -0.00001 1.90279 A5 1.93630 0.00000 0.00000 -0.00001 -0.00001 1.93629 A6 1.91155 0.00000 0.00000 0.00000 0.00000 1.91154 A7 1.94636 0.00000 0.00000 0.00004 0.00004 1.94640 A8 2.00618 0.00002 0.00000 0.00014 0.00014 2.00632 A9 1.90120 -0.00001 0.00000 -0.00013 -0.00013 1.90106 A10 1.91425 0.00000 0.00000 0.00006 0.00006 1.91431 A11 1.84167 0.00000 0.00000 -0.00008 -0.00008 1.84159 A12 1.84406 -0.00001 0.00000 -0.00006 -0.00006 1.84400 A13 1.91616 0.00000 0.00000 0.00003 0.00003 1.91619 A14 1.95444 0.00002 0.00000 0.00014 0.00014 1.95458 A15 1.92247 -0.00001 0.00000 -0.00013 -0.00013 1.92233 A16 1.92265 -0.00001 0.00000 -0.00002 -0.00002 1.92263 A17 1.88559 0.00000 0.00000 -0.00006 -0.00006 1.88553 A18 1.86067 0.00000 0.00000 0.00004 0.00004 1.86071 A19 1.89731 0.00000 0.00000 0.00001 0.00001 1.89731 A20 1.89327 0.00000 0.00000 0.00001 0.00001 1.89328 A21 1.96549 -0.00001 0.00000 -0.00003 -0.00003 1.96546 A22 1.86478 0.00000 0.00000 0.00000 0.00000 1.86479 A23 1.91510 0.00000 0.00000 0.00001 0.00001 1.91511 A24 1.92489 0.00000 0.00000 0.00000 0.00000 1.92490 A25 1.93617 0.00000 0.00000 0.00000 0.00000 1.93617 A26 1.93504 0.00000 0.00000 -0.00001 -0.00001 1.93503 A27 1.93053 0.00000 0.00000 0.00001 0.00001 1.93054 A28 1.88510 0.00000 0.00000 -0.00001 -0.00001 1.88509 A29 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A30 1.88391 0.00000 0.00000 0.00000 0.00000 1.88391 A31 1.95795 -0.00001 0.00000 -0.00004 -0.00004 1.95791 A32 1.91754 -0.00002 0.00000 -0.00004 -0.00004 1.91750 A33 1.78571 0.00000 0.00000 -0.00002 -0.00002 1.78569 D1 -0.95396 0.00000 0.00000 -0.00041 -0.00041 -0.95437 D2 1.23878 0.00000 0.00000 -0.00018 -0.00018 1.23860 D3 -2.97956 0.00000 0.00000 -0.00026 -0.00026 -2.97982 D4 -3.06168 0.00000 0.00000 -0.00041 -0.00041 -3.06209 D5 -0.86895 0.00000 0.00000 -0.00018 -0.00018 -0.86912 D6 1.19590 0.00000 0.00000 -0.00026 -0.00026 1.19564 D7 1.12020 0.00000 0.00000 -0.00039 -0.00039 1.11980 D8 -2.97026 0.00000 0.00000 -0.00016 -0.00016 -2.97042 D9 -0.90541 0.00000 0.00000 -0.00024 -0.00024 -0.90565 D10 0.99332 0.00000 0.00000 0.00018 0.00018 0.99350 D11 -1.14815 -0.00001 0.00000 0.00008 0.00008 -1.14807 D12 3.06763 -0.00001 0.00000 0.00004 0.00004 3.06767 D13 -3.08059 0.00001 0.00000 0.00040 0.00040 -3.08019 D14 1.06112 0.00000 0.00000 0.00030 0.00030 1.06143 D15 -1.00628 0.00000 0.00000 0.00026 0.00026 -1.00602 D16 -1.10334 0.00000 0.00000 0.00030 0.00030 -1.10304 D17 3.03838 0.00000 0.00000 0.00021 0.00021 3.03859 D18 0.97098 0.00000 0.00000 0.00016 0.00016 0.97114 D19 1.26498 0.00000 0.00000 0.00046 0.00046 1.26544 D20 -0.82674 0.00000 0.00000 0.00052 0.00052 -0.82622 D21 -2.85401 0.00001 0.00000 0.00052 0.00052 -2.85349 D22 0.93394 0.00001 0.00000 0.00036 0.00036 0.93430 D23 -1.08768 0.00000 0.00000 0.00035 0.00035 -1.08733 D24 3.05993 0.00001 0.00000 0.00036 0.00036 3.06029 D25 -1.20384 0.00000 0.00000 0.00024 0.00024 -1.20360 D26 3.05772 0.00000 0.00000 0.00023 0.00023 3.05795 D27 0.92215 0.00000 0.00000 0.00023 0.00023 0.92239 D28 3.03765 0.00000 0.00000 0.00030 0.00030 3.03795 D29 1.01603 0.00000 0.00000 0.00029 0.00029 1.01631 D30 -1.11954 0.00000 0.00000 0.00030 0.00030 -1.11925 D31 -1.62214 0.00001 0.00000 -0.00033 -0.00033 -1.62247 D32 0.47077 0.00000 0.00000 -0.00041 -0.00041 0.47037 D33 2.53693 -0.00001 0.00000 -0.00044 -0.00044 2.53649 D34 1.02707 0.00000 0.00000 0.00000 0.00000 1.02707 D35 -1.06743 0.00000 0.00000 0.00001 0.00001 -1.06742 D36 3.12645 0.00000 0.00000 0.00001 0.00001 3.12646 D37 -3.14024 0.00000 0.00000 -0.00001 -0.00001 -3.14025 D38 1.04845 0.00000 0.00000 0.00001 0.00001 1.04846 D39 -1.04085 0.00000 0.00000 0.00000 0.00000 -1.04085 D40 -1.09059 0.00000 0.00000 0.00000 0.00000 -1.09058 D41 3.09810 0.00000 0.00000 0.00002 0.00002 3.09812 D42 1.00880 0.00000 0.00000 0.00001 0.00001 1.00881 D43 1.48181 0.00000 0.00000 0.00004 0.00004 1.48185 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001207 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-1.703429D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0881 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0903 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5131 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0906 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5274 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4628 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0933 -DE/DX = 0.0 ! ! R9 R(7,9) 1.524 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4223 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0929 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5224 -DE/DX = 0.0 ! ! R14 R(12,13) 1.088 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0909 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0892 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3002 -DE/DX = 0.0 ! ! R18 R(18,19) 1.42 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9651 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.8183 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.0032 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.4679 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0223 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9419 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.5236 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.5179 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.9455 -DE/DX = 0.0 ! ! A9 A(2,5,16) 108.9305 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.6786 -DE/DX = 0.0 ! ! A11 A(6,5,16) 105.52 -DE/DX = 0.0 ! ! A12 A(7,5,16) 105.6568 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.7878 -DE/DX = 0.0 ! ! A14 A(5,7,9) 111.9814 -DE/DX = 0.0 ! ! A15 A(5,7,18) 110.1493 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.1595 -DE/DX = 0.0 ! ! A17 A(8,7,18) 108.0363 -DE/DX = 0.0 ! ! A18 A(9,7,18) 106.6085 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.7076 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.4763 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.6143 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8443 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.7273 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.2884 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.9346 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.8695 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.6114 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.008 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.3665 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9401 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.1821 -DE/DX = 0.0 ! ! A32 A(7,18,19) 109.8672 -DE/DX = 0.0 ! ! A33 A(18,19,20) 102.3137 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -54.6577 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 70.9767 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -170.7164 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -175.4213 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -49.7869 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 68.5199 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 64.1825 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -170.1831 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -51.8763 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 56.9129 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -65.7843 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 175.7625 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -176.505 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 60.7978 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -57.6554 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -63.2168 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 174.0861 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) 55.6329 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 72.4783 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -47.3686 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -163.5227 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 53.5109 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -62.3195 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 175.3214 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -68.9749 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 175.1946 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 52.8355 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) 174.0444 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) 58.214 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) -64.1451 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) -92.942 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) 26.9734 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) 145.3555 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 58.8468 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -61.1592 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) 179.1326 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -179.9223 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 60.0717 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -59.6365 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -62.486 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 177.5081 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 57.7999 -DE/DX = 0.0 ! ! 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BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 3 days 10 hours 20 minutes 19.9 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 07:41:49 2017.