Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224564/Gau-96636.inp" -scrdir="/scratch/7224564/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 96646. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-rs-r007.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 -2.12399 -2.10747 1.34895 6 -2.37518 -1.50911 0.4666 1 -2.2992 -2.15229 -0.41713 1 -3.41037 -1.1667 0.56049 6 -1.42053 -0.31874 0.35569 1 -1.56033 0.35031 1.21444 6 0.04039 -0.78081 0.24488 1 0.13315 -1.41983 -0.64114 1 0.26632 -1.40129 1.12365 6 1.105 0.3165 0.15162 1 0.98247 0.90866 -0.75664 6 1.24703 1.19963 1.38151 1 1.39266 0.59882 2.28707 1 0.34758 1.80967 1.50445 1 2.10243 1.8744 1.27265 8 -1.8677 0.37957 -0.82001 8 -1.30901 1.73164 -0.78184 1 -2.12172 2.24588 -0.93454 8 2.42054 -0.35515 0.01631 8 2.59502 -0.87918 -1.18497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0953 estimate D2E/DX2 ! ! R2 R(2,3) 1.0956 estimate D2E/DX2 ! ! R3 R(2,4) 1.0944 estimate D2E/DX2 ! ! R4 R(2,5) 1.5299 estimate D2E/DX2 ! ! R5 R(5,6) 1.0975 estimate D2E/DX2 ! ! R6 R(5,7) 1.5363 estimate D2E/DX2 ! ! R7 R(5,16) 1.4387 estimate D2E/DX2 ! ! R8 R(7,8) 1.0964 estimate D2E/DX2 ! ! R9 R(7,9) 1.0992 estimate D2E/DX2 ! ! R10 R(7,10) 1.5317 estimate D2E/DX2 ! ! R11 R(10,11) 1.0911 estimate D2E/DX2 ! ! R12 R(10,12) 1.5208 estimate D2E/DX2 ! ! R13 R(10,19) 1.4833 estimate D2E/DX2 ! ! R14 R(12,13) 1.0965 estimate D2E/DX2 ! ! R15 R(12,14) 1.0937 estimate D2E/DX2 ! ! R16 R(12,15) 1.0949 estimate D2E/DX2 ! ! R17 R(16,17) 1.4634 estimate D2E/DX2 ! ! R18 R(17,18) 0.9738 estimate D2E/DX2 ! ! R19 R(19,20) 1.3222 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.2496 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.5872 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.8979 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5708 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.7941 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.6722 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.7608 estimate D2E/DX2 ! ! A8 A(2,5,7) 111.3831 estimate D2E/DX2 ! ! A9 A(2,5,16) 104.0602 estimate D2E/DX2 ! ! A10 A(6,5,7) 111.1565 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.6931 estimate D2E/DX2 ! ! A12 A(7,5,16) 112.4961 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.3039 estimate D2E/DX2 ! ! A14 A(5,7,9) 107.9131 estimate D2E/DX2 ! ! A15 A(5,7,10) 116.7353 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.4387 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.0318 estimate D2E/DX2 ! ! A18 A(9,7,10) 108.0717 estimate D2E/DX2 ! ! A19 A(7,10,11) 111.1872 estimate D2E/DX2 ! ! A20 A(7,10,12) 115.575 estimate D2E/DX2 ! ! A21 A(7,10,19) 107.3136 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.6243 estimate D2E/DX2 ! ! A23 A(11,10,19) 105.6286 estimate D2E/DX2 ! ! A24 A(12,10,19) 104.7085 estimate D2E/DX2 ! ! A25 A(10,12,13) 111.2309 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.7544 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.5135 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.785 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.4235 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.0542 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.9665 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.5086 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.2964 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -64.3447 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 59.1951 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -179.3612 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 176.0716 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -60.3885 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 61.0551 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 55.5813 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 179.1212 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -59.4352 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 58.9011 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -57.1176 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -178.9787 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -178.3566 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 65.6247 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -56.2364 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -57.4931 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -173.5118 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 64.6271 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 162.5414 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 46.0711 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -76.759 estimate D2E/DX2 ! ! D22 D(5,7,10,11) -63.4226 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 65.1622 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -178.4767 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 58.8395 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -172.5757 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -56.2146 estimate D2E/DX2 ! ! D28 D(9,7,10,11) 174.7994 estimate D2E/DX2 ! ! D29 D(9,7,10,12) -56.6158 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 59.7453 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 52.9278 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -67.5089 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 173.416 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -178.703 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 60.8603 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -58.2148 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -64.8949 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 174.6685 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 55.5933 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 73.5718 estimate D2E/DX2 ! ! D41 D(11,10,19,20) -45.1336 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -163.1072 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -129.1969 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 -2.123986 -2.107471 1.348945 2 6 0 -2.375184 -1.509107 0.466597 3 1 0 -2.299202 -2.152294 -0.417126 4 1 0 -3.410366 -1.166697 0.560493 5 6 0 -1.420527 -0.318743 0.355693 6 1 0 -1.560331 0.350308 1.214435 7 6 0 0.040394 -0.780813 0.244884 8 1 0 0.133150 -1.419829 -0.641142 9 1 0 0.266322 -1.401292 1.123651 10 6 0 1.104996 0.316503 0.151622 11 1 0 0.982468 0.908660 -0.756635 12 6 0 1.247029 1.199632 1.381512 13 1 0 1.392658 0.598824 2.287069 14 1 0 0.347575 1.809669 1.504447 15 1 0 2.102435 1.874399 1.272646 16 8 0 -1.867701 0.379568 -0.820008 17 8 0 -1.309012 1.731637 -0.781838 18 1 0 -2.121719 2.245884 -0.934535 19 8 0 2.420541 -0.355147 0.016307 20 8 0 2.595015 -0.879183 -1.184972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095298 0.000000 3 H 1.775307 1.095641 0.000000 4 H 1.778057 1.094378 1.778152 0.000000 5 C 2.163551 1.529914 2.175139 2.172655 0.000000 6 H 2.525169 2.163486 3.077489 2.480237 1.097548 7 C 2.768305 2.532703 2.791581 3.486583 1.536254 8 H 3.086739 2.743501 2.550103 3.750268 2.149414 9 H 2.502602 2.724133 3.085435 3.726958 2.146423 10 C 4.211360 3.942552 4.243465 4.770278 2.612173 11 H 4.814620 4.314594 4.500452 5.033778 2.918592 12 C 4.722471 4.614625 5.200602 5.288186 3.236298 13 H 4.535515 4.685523 5.339583 5.400664 3.533575 14 H 4.634305 4.416427 5.137609 4.885890 2.995990 15 H 5.807215 5.669824 6.200322 6.336119 4.249934 16 O 3.309895 2.340937 2.599775 2.583899 1.438706 17 O 4.465778 3.632869 4.024725 3.823334 2.347439 18 H 4.915891 4.015890 4.432063 3.942262 2.955278 19 O 5.049682 4.953116 5.068883 5.912210 3.856204 20 O 5.495307 5.275165 5.115052 6.260504 4.337317 6 7 8 9 10 6 H 0.000000 7 C 2.186729 0.000000 8 H 3.073179 1.096352 0.000000 9 H 2.532391 1.099213 1.769908 0.000000 10 C 2.869614 1.531724 2.141917 2.144536 0.000000 11 H 3.265379 2.178271 2.481238 3.063367 1.091143 12 C 2.937777 2.582645 3.491909 2.791610 1.520763 13 H 3.151579 2.811145 3.773028 2.573449 2.173152 14 H 2.419493 2.896801 3.883193 3.234483 2.152526 15 H 3.967631 3.515460 4.288660 3.758146 2.163012 16 O 2.057739 2.474127 2.696892 3.391655 3.128094 17 O 2.440561 3.031082 3.468626 3.990966 2.949811 18 H 2.920006 3.902135 4.313695 4.820867 3.913303 19 O 4.216695 2.428691 2.607287 2.638426 1.483268 20 O 4.953353 2.929207 2.578532 3.320414 2.331589 11 12 13 14 15 11 H 0.000000 12 C 2.174012 0.000000 13 H 3.086809 1.096454 0.000000 14 H 2.515432 1.093744 1.780686 0.000000 15 H 2.510968 1.094935 1.777619 1.771286 0.000000 16 O 2.899555 3.901376 4.509095 3.515072 4.730296 17 O 2.434914 3.390643 4.242697 2.824441 3.984878 18 H 3.384641 4.219855 5.044044 3.498047 4.780494 19 O 2.064631 2.378708 2.668888 3.346368 2.578848 20 O 2.445437 3.567265 3.960459 4.417452 3.723538 16 17 18 19 20 16 O 0.000000 17 O 1.463448 0.000000 18 H 1.887002 0.973786 0.000000 19 O 4.430378 4.347559 5.319924 0.000000 20 O 4.651181 4.713844 5.663598 1.322167 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 -2.123986 -2.107471 1.348945 2 6 0 -2.375184 -1.509107 0.466597 3 1 0 -2.299202 -2.152294 -0.417126 4 1 0 -3.410366 -1.166697 0.560493 5 6 0 -1.420527 -0.318743 0.355693 6 1 0 -1.560331 0.350308 1.214435 7 6 0 0.040394 -0.780813 0.244884 8 1 0 0.133150 -1.419829 -0.641142 9 1 0 0.266322 -1.401292 1.123651 10 6 0 1.104996 0.316503 0.151622 11 1 0 0.982468 0.908660 -0.756635 12 6 0 1.247029 1.199632 1.381512 13 1 0 1.392658 0.598824 2.287069 14 1 0 0.347575 1.809669 1.504447 15 1 0 2.102435 1.874399 1.272646 16 8 0 -1.867701 0.379568 -0.820008 17 8 0 -1.309012 1.731637 -0.781838 18 1 0 -2.121719 2.245884 -0.934535 19 8 0 2.420541 -0.355147 0.016307 20 8 0 2.595015 -0.879183 -1.184972 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1693006 0.9477629 0.8529037 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 493.5234417931 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 493.5114693212 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.29D-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) = -497.862783462 A.U. after 19 cycles NFock= 19 Conv=0.66D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36289 -19.32321 -19.32243 -19.31643 -10.36022 Alpha occ. eigenvalues -- -10.35445 -10.29894 -10.29419 -10.29029 -1.28307 Alpha occ. eigenvalues -- -1.22860 -1.03271 -0.98307 -0.88779 -0.84561 Alpha occ. eigenvalues -- -0.80160 -0.71796 -0.68216 -0.63403 -0.61532 Alpha occ. eigenvalues -- -0.59531 -0.58576 -0.56526 -0.54012 -0.52263 Alpha occ. eigenvalues -- -0.51167 -0.49799 -0.48861 -0.48744 -0.47435 Alpha occ. eigenvalues -- -0.45408 -0.43576 -0.42838 -0.41402 -0.36523 Alpha occ. eigenvalues -- -0.36127 -0.35438 Alpha virt. eigenvalues -- 0.02521 0.03133 0.03675 0.04328 0.05066 Alpha virt. eigenvalues -- 0.05708 0.05848 0.06335 0.06952 0.07433 Alpha virt. eigenvalues -- 0.08015 0.08476 0.10578 0.10667 0.10921 Alpha virt. eigenvalues -- 0.11704 0.12186 0.12595 0.12877 0.13026 Alpha virt. eigenvalues -- 0.13301 0.14073 0.14394 0.14678 0.15011 Alpha virt. eigenvalues -- 0.15132 0.15765 0.16289 0.16563 0.17147 Alpha virt. eigenvalues -- 0.17985 0.18595 0.19900 0.20229 0.20631 Alpha virt. eigenvalues -- 0.21259 0.22155 0.22502 0.22846 0.23031 Alpha virt. eigenvalues -- 0.23780 0.24086 0.24369 0.25528 0.25873 Alpha virt. eigenvalues -- 0.26017 0.26568 0.26938 0.27574 0.27785 Alpha virt. eigenvalues -- 0.28414 0.28644 0.28797 0.29267 0.30146 Alpha virt. eigenvalues -- 0.30927 0.31149 0.31875 0.32465 0.32750 Alpha virt. eigenvalues -- 0.32882 0.34111 0.34190 0.34874 0.35458 Alpha virt. eigenvalues -- 0.36314 0.36804 0.37208 0.37469 0.38278 Alpha virt. eigenvalues -- 0.38628 0.39176 0.39485 0.39623 0.40205 Alpha virt. eigenvalues -- 0.40810 0.40906 0.41163 0.41918 0.42144 Alpha virt. eigenvalues -- 0.42732 0.42820 0.43268 0.43570 0.44452 Alpha virt. eigenvalues -- 0.45050 0.45257 0.45451 0.45921 0.46707 Alpha virt. eigenvalues -- 0.47204 0.47680 0.48482 0.49175 0.49689 Alpha virt. eigenvalues -- 0.50502 0.50817 0.51632 0.52559 0.52601 Alpha virt. eigenvalues -- 0.53143 0.53713 0.54269 0.54487 0.55374 Alpha virt. eigenvalues -- 0.56356 0.56645 0.57134 0.58039 0.58112 Alpha virt. eigenvalues -- 0.59686 0.59974 0.61032 0.61349 0.61932 Alpha virt. eigenvalues -- 0.62418 0.63395 0.64059 0.64399 0.64934 Alpha virt. eigenvalues -- 0.65996 0.66365 0.67753 0.68207 0.69520 Alpha virt. eigenvalues -- 0.70548 0.71197 0.71742 0.72220 0.73476 Alpha virt. eigenvalues -- 0.73959 0.74307 0.75116 0.76174 0.76692 Alpha virt. eigenvalues -- 0.77068 0.77858 0.78685 0.79043 0.79986 Alpha virt. eigenvalues -- 0.80497 0.80911 0.81565 0.82021 0.82392 Alpha virt. eigenvalues -- 0.82749 0.83339 0.83877 0.84608 0.85280 Alpha virt. eigenvalues -- 0.85978 0.87024 0.87254 0.88143 0.88304 Alpha virt. eigenvalues -- 0.88895 0.89360 0.90420 0.90595 0.91268 Alpha virt. eigenvalues -- 0.92112 0.92486 0.92894 0.94136 0.94888 Alpha virt. eigenvalues -- 0.95109 0.95775 0.96288 0.96886 0.97733 Alpha virt. eigenvalues -- 0.98026 0.99346 0.99679 1.00262 1.00762 Alpha virt. eigenvalues -- 1.01460 1.02274 1.02440 1.02907 1.03481 Alpha virt. eigenvalues -- 1.05118 1.05405 1.06090 1.06918 1.07248 Alpha virt. eigenvalues -- 1.07945 1.08494 1.09104 1.09442 1.09822 Alpha virt. eigenvalues -- 1.11486 1.12147 1.13008 1.13301 1.13688 Alpha virt. eigenvalues -- 1.14208 1.15404 1.16064 1.16111 1.16809 Alpha virt. eigenvalues -- 1.17920 1.18343 1.19946 1.21399 1.21990 Alpha virt. eigenvalues -- 1.22423 1.23658 1.24352 1.24495 1.26409 Alpha virt. eigenvalues -- 1.26754 1.26992 1.27501 1.28678 1.29873 Alpha virt. eigenvalues -- 1.30668 1.31599 1.32059 1.33295 1.33745 Alpha virt. eigenvalues -- 1.34603 1.35396 1.35690 1.36861 1.36972 Alpha virt. eigenvalues -- 1.39414 1.39838 1.40710 1.41197 1.41728 Alpha virt. eigenvalues -- 1.42400 1.43445 1.43946 1.46025 1.47343 Alpha virt. eigenvalues -- 1.47878 1.48917 1.49638 1.50141 1.50429 Alpha virt. eigenvalues -- 1.51071 1.51635 1.52834 1.53767 1.54188 Alpha virt. eigenvalues -- 1.54629 1.55762 1.56527 1.57250 1.57689 Alpha virt. eigenvalues -- 1.57819 1.58980 1.59484 1.60379 1.61187 Alpha virt. eigenvalues -- 1.61590 1.62141 1.63264 1.63728 1.64465 Alpha virt. eigenvalues -- 1.65527 1.66001 1.66493 1.67441 1.68696 Alpha virt. eigenvalues -- 1.69044 1.69985 1.70292 1.71452 1.72700 Alpha virt. eigenvalues -- 1.73277 1.73558 1.74611 1.75272 1.76111 Alpha virt. eigenvalues -- 1.76419 1.77472 1.78343 1.79327 1.80141 Alpha virt. eigenvalues -- 1.80635 1.81802 1.83431 1.84015 1.84306 Alpha virt. eigenvalues -- 1.85376 1.87485 1.87845 1.89156 1.89442 Alpha virt. eigenvalues -- 1.90156 1.90692 1.92514 1.92888 1.93307 Alpha virt. eigenvalues -- 1.94755 1.96300 1.97243 1.98740 1.99867 Alpha virt. eigenvalues -- 2.00184 2.02186 2.03020 2.03577 2.04333 Alpha virt. eigenvalues -- 2.04725 2.06630 2.08094 2.08374 2.10004 Alpha virt. eigenvalues -- 2.11313 2.11875 2.12277 2.12609 2.13205 Alpha virt. eigenvalues -- 2.13987 2.15804 2.16393 2.17025 2.17417 Alpha virt. eigenvalues -- 2.18912 2.20078 2.20997 2.21934 2.23137 Alpha virt. eigenvalues -- 2.23452 2.25141 2.26816 2.27920 2.29431 Alpha virt. eigenvalues -- 2.30173 2.31667 2.32444 2.32705 2.34117 Alpha virt. eigenvalues -- 2.34709 2.37528 2.38243 2.39359 2.39896 Alpha virt. eigenvalues -- 2.43118 2.43590 2.44903 2.46154 2.48180 Alpha virt. eigenvalues -- 2.48529 2.49624 2.50592 2.54377 2.55105 Alpha virt. eigenvalues -- 2.55507 2.57214 2.58961 2.60281 2.62725 Alpha virt. eigenvalues -- 2.64384 2.65132 2.68655 2.69579 2.71246 Alpha virt. eigenvalues -- 2.73028 2.74479 2.76599 2.78664 2.80100 Alpha virt. eigenvalues -- 2.82139 2.82967 2.84529 2.86972 2.88101 Alpha virt. eigenvalues -- 2.90468 2.92740 2.93321 2.95605 2.97645 Alpha virt. eigenvalues -- 2.99880 3.01905 3.02606 3.08100 3.09385 Alpha virt. eigenvalues -- 3.11822 3.13178 3.15341 3.17829 3.19440 Alpha virt. eigenvalues -- 3.20923 3.24653 3.25645 3.25986 3.27340 Alpha virt. eigenvalues -- 3.28103 3.29778 3.30374 3.32441 3.34106 Alpha virt. eigenvalues -- 3.35227 3.35491 3.37945 3.39119 3.42056 Alpha virt. eigenvalues -- 3.43414 3.44222 3.46019 3.46329 3.48611 Alpha virt. eigenvalues -- 3.49986 3.50143 3.51023 3.52472 3.53159 Alpha virt. eigenvalues -- 3.54733 3.56772 3.57971 3.58688 3.61012 Alpha virt. eigenvalues -- 3.62807 3.63532 3.63866 3.65590 3.66437 Alpha virt. eigenvalues -- 3.66687 3.68149 3.70180 3.70946 3.71209 Alpha virt. eigenvalues -- 3.73015 3.75198 3.76408 3.78282 3.78844 Alpha virt. eigenvalues -- 3.79605 3.82118 3.82941 3.85152 3.85697 Alpha virt. eigenvalues -- 3.88291 3.89607 3.90794 3.92015 3.93124 Alpha virt. eigenvalues -- 3.94543 3.96619 3.97536 3.98173 3.98403 Alpha virt. eigenvalues -- 4.00775 4.02433 4.03133 4.05046 4.05732 Alpha virt. eigenvalues -- 4.06391 4.07216 4.07849 4.08251 4.10077 Alpha virt. eigenvalues -- 4.11231 4.12791 4.14857 4.16265 4.17444 Alpha virt. eigenvalues -- 4.19533 4.20831 4.22406 4.23491 4.24732 Alpha virt. eigenvalues -- 4.28330 4.29614 4.30408 4.31118 4.32435 Alpha virt. eigenvalues -- 4.35992 4.36762 4.37205 4.38868 4.39960 Alpha virt. eigenvalues -- 4.40963 4.44356 4.45831 4.47655 4.48042 Alpha virt. eigenvalues -- 4.48167 4.50907 4.53406 4.54639 4.55643 Alpha virt. eigenvalues -- 4.58055 4.58331 4.60543 4.60925 4.62524 Alpha virt. eigenvalues -- 4.63827 4.65327 4.66118 4.68042 4.68599 Alpha virt. eigenvalues -- 4.71255 4.72802 4.74381 4.74980 4.76434 Alpha virt. eigenvalues -- 4.80219 4.80915 4.82149 4.85057 4.86163 Alpha virt. eigenvalues -- 4.87346 4.91272 4.92022 4.92925 4.95337 Alpha virt. eigenvalues -- 4.97573 4.99269 5.00494 5.01588 5.02470 Alpha virt. eigenvalues -- 5.03081 5.04299 5.07932 5.09651 5.11407 Alpha virt. eigenvalues -- 5.11678 5.13832 5.15510 5.18193 5.18943 Alpha virt. eigenvalues -- 5.19973 5.20457 5.22897 5.25183 5.27198 Alpha virt. eigenvalues -- 5.28107 5.28462 5.30112 5.31654 5.33071 Alpha virt. eigenvalues -- 5.34942 5.37425 5.39880 5.41640 5.44679 Alpha virt. eigenvalues -- 5.48047 5.50586 5.52822 5.55120 5.55818 Alpha virt. eigenvalues -- 5.57932 5.61213 5.62470 5.66378 5.68024 Alpha virt. eigenvalues -- 5.74924 5.78480 5.81488 5.83118 5.83556 Alpha virt. eigenvalues -- 5.86304 5.89749 5.91869 5.93093 5.94994 Alpha virt. eigenvalues -- 5.98109 5.99830 6.03436 6.05154 6.06064 Alpha virt. eigenvalues -- 6.17644 6.20327 6.21658 6.24894 6.26585 Alpha virt. eigenvalues -- 6.27796 6.31887 6.35330 6.40176 6.43450 Alpha virt. eigenvalues -- 6.44417 6.47947 6.50798 6.51845 6.52524 Alpha virt. eigenvalues -- 6.56920 6.58550 6.60002 6.61232 6.63861 Alpha virt. eigenvalues -- 6.65220 6.66790 6.68262 6.72948 6.75830 Alpha virt. eigenvalues -- 6.76765 6.79283 6.82157 6.83228 6.88273 Alpha virt. eigenvalues -- 6.89278 6.93447 6.95445 6.97249 7.00474 Alpha virt. eigenvalues -- 7.00836 7.05140 7.10486 7.11304 7.14754 Alpha virt. eigenvalues -- 7.16928 7.20548 7.21303 7.26094 7.29567 Alpha virt. eigenvalues -- 7.35302 7.45090 7.49361 7.53885 7.66410 Alpha virt. eigenvalues -- 7.79260 7.84080 7.92925 8.15949 8.28576 Alpha virt. eigenvalues -- 8.34220 13.28525 14.69265 14.86969 15.47778 Alpha virt. eigenvalues -- 17.21646 17.30210 17.41472 17.90842 18.97108 Beta occ. eigenvalues -- -19.35407 -19.32321 -19.32243 -19.29948 -10.36023 Beta occ. eigenvalues -- -10.35478 -10.29870 -10.29417 -10.29027 -1.25431 Beta occ. eigenvalues -- -1.22858 -1.03264 -0.95730 -0.87988 -0.83555 Beta occ. eigenvalues -- -0.80090 -0.71444 -0.67917 -0.63281 -0.60800 Beta occ. eigenvalues -- -0.58215 -0.57199 -0.55755 -0.52162 -0.51139 Beta occ. eigenvalues -- -0.49993 -0.49124 -0.48739 -0.47949 -0.47192 Beta occ. eigenvalues -- -0.45277 -0.42723 -0.41671 -0.41356 -0.35993 Beta occ. eigenvalues -- -0.34184 Beta virt. eigenvalues -- -0.02693 0.02524 0.03142 0.03673 0.04346 Beta virt. eigenvalues -- 0.05067 0.05755 0.05847 0.06399 0.06979 Beta virt. eigenvalues -- 0.07448 0.08089 0.08507 0.10596 0.10691 Beta virt. eigenvalues -- 0.10942 0.11736 0.12193 0.12673 0.12917 Beta virt. eigenvalues -- 0.13040 0.13399 0.14082 0.14436 0.14972 Beta virt. eigenvalues -- 0.15041 0.15181 0.15778 0.16328 0.16579 Beta virt. eigenvalues -- 0.17303 0.18075 0.18637 0.19970 0.20279 Beta virt. eigenvalues -- 0.20914 0.21358 0.22285 0.22602 0.23017 Beta virt. eigenvalues -- 0.23422 0.23834 0.24121 0.24585 0.25552 Beta virt. eigenvalues -- 0.25994 0.26205 0.26685 0.26952 0.27592 Beta virt. eigenvalues -- 0.27858 0.28531 0.28861 0.28993 0.29372 Beta virt. eigenvalues -- 0.30202 0.30955 0.31233 0.31964 0.32552 Beta virt. eigenvalues -- 0.32795 0.32881 0.34114 0.34218 0.34916 Beta virt. eigenvalues -- 0.35464 0.36345 0.36824 0.37239 0.37551 Beta virt. eigenvalues -- 0.38292 0.38647 0.39186 0.39484 0.39649 Beta virt. eigenvalues -- 0.40214 0.40848 0.40920 0.41208 0.41935 Beta virt. eigenvalues -- 0.42191 0.42792 0.42835 0.43295 0.43576 Beta virt. eigenvalues -- 0.44487 0.45075 0.45277 0.45479 0.45961 Beta virt. eigenvalues -- 0.46748 0.47219 0.47696 0.48515 0.49182 Beta virt. eigenvalues -- 0.49699 0.50568 0.50853 0.51640 0.52561 Beta virt. eigenvalues -- 0.52634 0.53160 0.53765 0.54290 0.54495 Beta virt. eigenvalues -- 0.55440 0.56384 0.56667 0.57199 0.58047 Beta virt. eigenvalues -- 0.58190 0.59721 0.59980 0.61075 0.61395 Beta virt. eigenvalues -- 0.61962 0.62464 0.63422 0.64098 0.64496 Beta virt. eigenvalues -- 0.64965 0.66121 0.66401 0.67777 0.68245 Beta virt. eigenvalues -- 0.69574 0.70602 0.71284 0.71809 0.72403 Beta virt. eigenvalues -- 0.73516 0.73994 0.74330 0.75145 0.76270 Beta virt. eigenvalues -- 0.76714 0.77145 0.77922 0.78783 0.79173 Beta virt. eigenvalues -- 0.80056 0.80546 0.81034 0.81622 0.82229 Beta virt. eigenvalues -- 0.82514 0.83040 0.83473 0.84025 0.84673 Beta virt. eigenvalues -- 0.85531 0.86078 0.87143 0.87304 0.88195 Beta virt. eigenvalues -- 0.88337 0.88975 0.89462 0.90465 0.90633 Beta virt. eigenvalues -- 0.91339 0.92144 0.92585 0.92969 0.94165 Beta virt. eigenvalues -- 0.94938 0.95243 0.95914 0.96335 0.96959 Beta virt. eigenvalues -- 0.97804 0.98188 0.99429 0.99695 1.00355 Beta virt. eigenvalues -- 1.00975 1.01505 1.02316 1.02485 1.02924 Beta virt. eigenvalues -- 1.03526 1.05133 1.05457 1.06353 1.06969 Beta virt. eigenvalues -- 1.07301 1.08008 1.08539 1.09225 1.09460 Beta virt. eigenvalues -- 1.09889 1.11522 1.12237 1.13016 1.13373 Beta virt. eigenvalues -- 1.13712 1.14317 1.15415 1.16087 1.16154 Beta virt. eigenvalues -- 1.16841 1.17948 1.18394 1.19992 1.21449 Beta virt. eigenvalues -- 1.22038 1.22522 1.23693 1.24406 1.24567 Beta virt. eigenvalues -- 1.26419 1.26817 1.27118 1.27581 1.28704 Beta virt. eigenvalues -- 1.29891 1.30724 1.31630 1.32065 1.33449 Beta virt. eigenvalues -- 1.33863 1.34840 1.35428 1.35742 1.36895 Beta virt. eigenvalues -- 1.37064 1.39464 1.39912 1.40785 1.41405 Beta virt. eigenvalues -- 1.41868 1.42641 1.43531 1.44030 1.46060 Beta virt. eigenvalues -- 1.47466 1.47940 1.48994 1.49718 1.50223 Beta virt. eigenvalues -- 1.50496 1.51118 1.51698 1.52853 1.53931 Beta virt. eigenvalues -- 1.54220 1.54711 1.55797 1.56547 1.57278 Beta virt. eigenvalues -- 1.57742 1.57884 1.59005 1.59593 1.60463 Beta virt. eigenvalues -- 1.61304 1.61677 1.62179 1.63329 1.63794 Beta virt. eigenvalues -- 1.64517 1.65588 1.66032 1.66584 1.67513 Beta virt. eigenvalues -- 1.68738 1.69096 1.70078 1.70347 1.71513 Beta virt. eigenvalues -- 1.72781 1.73295 1.73593 1.74736 1.75328 Beta virt. eigenvalues -- 1.76195 1.76469 1.77501 1.78434 1.79359 Beta virt. eigenvalues -- 1.80177 1.80693 1.81839 1.83481 1.84105 Beta virt. eigenvalues -- 1.84398 1.85451 1.87531 1.87877 1.89291 Beta virt. eigenvalues -- 1.89483 1.90282 1.90781 1.92661 1.93099 Beta virt. eigenvalues -- 1.93432 1.94848 1.96373 1.97511 1.98824 Beta virt. eigenvalues -- 2.00024 2.00365 2.02321 2.03166 2.03751 Beta virt. eigenvalues -- 2.04525 2.05132 2.06905 2.08137 2.09233 Beta virt. eigenvalues -- 2.10303 2.11761 2.12323 2.12554 2.13056 Beta virt. eigenvalues -- 2.13357 2.14289 2.16017 2.16679 2.17342 Beta virt. eigenvalues -- 2.17726 2.19785 2.20249 2.21427 2.22313 Beta virt. eigenvalues -- 2.23418 2.23691 2.25352 2.27040 2.28335 Beta virt. eigenvalues -- 2.29770 2.30876 2.31772 2.32875 2.32975 Beta virt. eigenvalues -- 2.34322 2.34903 2.37749 2.38453 2.39673 Beta virt. eigenvalues -- 2.40123 2.43288 2.43691 2.44994 2.46502 Beta virt. eigenvalues -- 2.48434 2.48657 2.49766 2.50859 2.54564 Beta virt. eigenvalues -- 2.55290 2.55591 2.57395 2.59153 2.60489 Beta virt. eigenvalues -- 2.63015 2.64592 2.65494 2.69193 2.69788 Beta virt. eigenvalues -- 2.71410 2.73157 2.74790 2.76922 2.79026 Beta virt. eigenvalues -- 2.80256 2.82392 2.83192 2.84657 2.87030 Beta virt. eigenvalues -- 2.88213 2.90690 2.92810 2.93440 2.95988 Beta virt. eigenvalues -- 2.97876 3.00273 3.02258 3.02857 3.08306 Beta virt. eigenvalues -- 3.09748 3.11900 3.13337 3.15514 3.17957 Beta virt. eigenvalues -- 3.19486 3.20989 3.24970 3.25959 3.26823 Beta virt. eigenvalues -- 3.27626 3.28384 3.29897 3.30516 3.32821 Beta virt. eigenvalues -- 3.34205 3.35363 3.35726 3.38183 3.39416 Beta virt. eigenvalues -- 3.42156 3.43483 3.44270 3.46065 3.46413 Beta virt. eigenvalues -- 3.48662 3.50069 3.50173 3.51061 3.52557 Beta virt. eigenvalues -- 3.53299 3.54864 3.56817 3.58026 3.58726 Beta virt. eigenvalues -- 3.61064 3.62889 3.63608 3.63901 3.65619 Beta virt. eigenvalues -- 3.66466 3.66721 3.68180 3.70242 3.70986 Beta virt. eigenvalues -- 3.71282 3.73043 3.75205 3.76436 3.78327 Beta virt. eigenvalues -- 3.78866 3.79649 3.82136 3.83003 3.85183 Beta virt. eigenvalues -- 3.85738 3.88353 3.89672 3.90837 3.92047 Beta virt. eigenvalues -- 3.93299 3.94607 3.96693 3.97700 3.98253 Beta virt. eigenvalues -- 3.98541 4.00821 4.02477 4.03185 4.05093 Beta virt. eigenvalues -- 4.05781 4.06428 4.07264 4.07975 4.08280 Beta virt. eigenvalues -- 4.10206 4.11263 4.12980 4.14933 4.16397 Beta virt. eigenvalues -- 4.17518 4.19567 4.21037 4.22511 4.23585 Beta virt. eigenvalues -- 4.24934 4.28411 4.29711 4.30573 4.31500 Beta virt. eigenvalues -- 4.32502 4.36490 4.36889 4.38378 4.39664 Beta virt. eigenvalues -- 4.40169 4.41117 4.44466 4.46274 4.47741 Beta virt. eigenvalues -- 4.48087 4.48400 4.51257 4.53649 4.54809 Beta virt. eigenvalues -- 4.55936 4.58300 4.58481 4.60682 4.61269 Beta virt. eigenvalues -- 4.62758 4.64036 4.65748 4.66244 4.68153 Beta virt. eigenvalues -- 4.69129 4.71660 4.72834 4.74557 4.75501 Beta virt. eigenvalues -- 4.76709 4.80433 4.81007 4.82350 4.85286 Beta virt. eigenvalues -- 4.86367 4.87434 4.91366 4.92189 4.93023 Beta virt. eigenvalues -- 4.95388 4.97641 4.99358 5.00585 5.01647 Beta virt. eigenvalues -- 5.02578 5.03167 5.04353 5.07951 5.09676 Beta virt. eigenvalues -- 5.11480 5.11717 5.13895 5.15579 5.18256 Beta virt. eigenvalues -- 5.18967 5.20005 5.20546 5.22935 5.25212 Beta virt. eigenvalues -- 5.27255 5.28134 5.28524 5.30146 5.31737 Beta virt. eigenvalues -- 5.33097 5.34974 5.37546 5.39906 5.41672 Beta virt. eigenvalues -- 5.44759 5.48116 5.50687 5.52870 5.55272 Beta virt. eigenvalues -- 5.55885 5.58031 5.61250 5.62526 5.66429 Beta virt. eigenvalues -- 5.68263 5.75185 5.78555 5.81626 5.83171 Beta virt. eigenvalues -- 5.83932 5.87169 5.90018 5.91984 5.93364 Beta virt. eigenvalues -- 5.95574 5.98844 6.00626 6.03773 6.05474 Beta virt. eigenvalues -- 6.06871 6.17844 6.21957 6.24248 6.27055 Beta virt. eigenvalues -- 6.28171 6.30309 6.32397 6.35729 6.40375 Beta virt. eigenvalues -- 6.43611 6.44782 6.49535 6.51845 6.53068 Beta virt. eigenvalues -- 6.53693 6.57107 6.58888 6.61280 6.61990 Beta virt. eigenvalues -- 6.65052 6.66228 6.66979 6.69925 6.73355 Beta virt. eigenvalues -- 6.76258 6.82037 6.82246 6.83099 6.84716 Beta virt. eigenvalues -- 6.88354 6.90634 6.93749 6.97340 6.99516 Beta virt. eigenvalues -- 7.00967 7.02771 7.05347 7.10559 7.14701 Beta virt. eigenvalues -- 7.15659 7.18270 7.20861 7.22256 7.28944 Beta virt. eigenvalues -- 7.29731 7.36728 7.48093 7.49511 7.53901 Beta virt. eigenvalues -- 7.66415 7.80258 7.84107 7.94140 8.15959 Beta virt. eigenvalues -- 8.29399 8.34393 13.31475 14.69298 14.88326 Beta virt. eigenvalues -- 15.47786 17.21651 17.30209 17.41478 17.90850 Beta virt. eigenvalues -- 18.97119 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.370089 0.368098 -0.006137 -0.005699 0.001848 0.012210 2 C 0.368098 6.311771 0.418471 0.458999 -0.292231 -0.149519 3 H -0.006137 0.418471 0.395988 0.001300 -0.049389 -0.008159 4 H -0.005699 0.458999 0.001300 0.375078 -0.050348 -0.029361 5 C 0.001848 -0.292231 -0.049389 -0.050348 5.622110 0.415653 6 H 0.012210 -0.149519 -0.008159 -0.029361 0.415653 0.577588 7 C 0.020711 0.025166 -0.023457 -0.006005 -0.081071 -0.020107 8 H 0.001248 -0.052934 -0.035381 -0.003415 -0.039188 0.012637 9 H -0.025391 0.024552 0.006916 0.003591 0.023276 -0.030116 10 C -0.006117 0.014775 0.015218 0.000842 -0.031826 -0.024267 11 H -0.000564 0.004581 0.000354 0.000533 -0.015168 -0.008324 12 C 0.001040 -0.010933 -0.001473 -0.000972 -0.016918 0.008279 13 H 0.000189 0.001406 -0.000191 0.000035 0.000887 0.001279 14 H 0.000748 -0.002196 -0.000717 -0.000535 -0.000295 -0.006166 15 H -0.000061 -0.000460 0.000185 -0.000058 -0.001518 0.002681 16 O -0.008980 0.042310 0.023586 0.016986 -0.235460 -0.079251 17 O -0.000920 -0.009281 -0.002303 0.001579 -0.073146 -0.012731 18 H 0.000855 0.004551 -0.000813 -0.000214 0.004947 0.016978 19 O -0.000339 0.000881 0.000372 -0.000024 0.007564 0.002619 20 O 0.000750 0.001534 0.000317 0.000134 -0.021111 0.000008 7 8 9 10 11 12 1 H 0.020711 0.001248 -0.025391 -0.006117 -0.000564 0.001040 2 C 0.025166 -0.052934 0.024552 0.014775 0.004581 -0.010933 3 H -0.023457 -0.035381 0.006916 0.015218 0.000354 -0.001473 4 H -0.006005 -0.003415 0.003591 0.000842 0.000533 -0.000972 5 C -0.081071 -0.039188 0.023276 -0.031826 -0.015168 -0.016918 6 H -0.020107 0.012637 -0.030116 -0.024267 -0.008324 0.008279 7 C 6.034330 0.460935 0.184065 -0.180670 -0.033298 0.080286 8 H 0.460935 0.609258 -0.082137 -0.123272 -0.005018 0.028366 9 H 0.184065 -0.082137 0.675972 -0.010735 0.006902 -0.055061 10 C -0.180670 -0.123272 -0.010735 5.993647 0.221291 -0.212154 11 H -0.033298 -0.005018 0.006902 0.221291 0.594027 -0.054583 12 C 0.080286 0.028366 -0.055061 -0.212154 -0.054583 6.082574 13 H -0.020479 0.006407 -0.028057 -0.029125 -0.003669 0.417385 14 H 0.012185 0.002428 0.006695 0.011061 0.002501 0.302054 15 H -0.000995 0.000161 -0.007473 -0.026943 -0.037795 0.462625 16 O 0.121075 0.017938 -0.007982 0.023695 0.023392 0.004697 17 O 0.046274 -0.003031 0.006059 -0.043599 -0.018292 -0.008386 18 H -0.016685 0.001231 -0.000933 0.009107 0.001836 0.001622 19 O 0.024802 -0.008524 0.010532 -0.069625 -0.070252 0.012186 20 O 0.048872 -0.021891 -0.017709 -0.104190 0.060444 -0.007207 13 14 15 16 17 18 1 H 0.000189 0.000748 -0.000061 -0.008980 -0.000920 0.000855 2 C 0.001406 -0.002196 -0.000460 0.042310 -0.009281 0.004551 3 H -0.000191 -0.000717 0.000185 0.023586 -0.002303 -0.000813 4 H 0.000035 -0.000535 -0.000058 0.016986 0.001579 -0.000214 5 C 0.000887 -0.000295 -0.001518 -0.235460 -0.073146 0.004947 6 H 0.001279 -0.006166 0.002681 -0.079251 -0.012731 0.016978 7 C -0.020479 0.012185 -0.000995 0.121075 0.046274 -0.016685 8 H 0.006407 0.002428 0.000161 0.017938 -0.003031 0.001231 9 H -0.028057 0.006695 -0.007473 -0.007982 0.006059 -0.000933 10 C -0.029125 0.011061 -0.026943 0.023695 -0.043599 0.009107 11 H -0.003669 0.002501 -0.037795 0.023392 -0.018292 0.001836 12 C 0.417385 0.302054 0.462625 0.004697 -0.008386 0.001622 13 H 0.406883 -0.026037 0.011749 0.001259 -0.000819 0.000026 14 H -0.026037 0.382237 -0.027248 -0.000221 -0.002401 -0.001256 15 H 0.011749 -0.027248 0.418569 -0.001008 -0.002515 0.000469 16 O 0.001259 -0.000221 -0.001008 8.715100 -0.125568 0.001858 17 O -0.000819 -0.002401 -0.002515 -0.125568 8.395970 0.100367 18 H 0.000026 -0.001256 0.000469 0.001858 0.100367 0.753095 19 O 0.011651 -0.005849 0.030665 -0.005442 0.006093 -0.000751 20 O -0.002845 -0.001262 -0.004388 0.001582 0.000696 0.000069 19 20 1 H -0.000339 0.000750 2 C 0.000881 0.001534 3 H 0.000372 0.000317 4 H -0.000024 0.000134 5 C 0.007564 -0.021111 6 H 0.002619 0.000008 7 C 0.024802 0.048872 8 H -0.008524 -0.021891 9 H 0.010532 -0.017709 10 C -0.069625 -0.104190 11 H -0.070252 0.060444 12 C 0.012186 -0.007207 13 H 0.011651 -0.002845 14 H -0.005849 -0.001262 15 H 0.030665 -0.004388 16 O -0.005442 0.001582 17 O 0.006093 0.000696 18 H -0.000751 0.000069 19 O 8.559923 -0.229360 20 O -0.229360 8.663217 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004236 0.000237 0.000648 -0.000789 0.001777 0.001608 2 C 0.000237 0.000674 0.000533 0.000068 -0.003275 0.000909 3 H 0.000648 0.000533 -0.000749 0.000259 0.001024 -0.000147 4 H -0.000789 0.000068 0.000259 -0.000055 -0.001626 0.000044 5 C 0.001777 -0.003275 0.001024 -0.001626 -0.015112 0.002702 6 H 0.001608 0.000909 -0.000147 0.000044 0.002702 0.003709 7 C -0.001685 0.009293 0.000184 0.002133 0.009865 -0.002793 8 H -0.002511 -0.004078 -0.001535 0.000302 0.004264 -0.002429 9 H -0.004575 -0.003719 -0.001071 0.000487 0.003293 -0.003327 10 C 0.001174 0.000012 0.000116 -0.000352 -0.002793 0.002115 11 H 0.000149 0.000045 0.000204 -0.000116 -0.001772 0.000577 12 C -0.000467 -0.000022 0.000038 0.000052 -0.001785 -0.001319 13 H 0.000073 -0.000018 0.000048 -0.000039 -0.000643 -0.000372 14 H -0.000233 -0.000388 -0.000087 0.000061 0.001788 -0.000702 15 H 0.000021 0.000147 -0.000003 0.000013 -0.000195 -0.000021 16 O 0.000164 0.000057 0.000030 0.000056 0.002129 -0.000816 17 O 0.000107 0.000149 0.000300 -0.000119 -0.002392 0.000921 18 H -0.000011 -0.000028 -0.000036 0.000024 0.000332 -0.000138 19 O -0.000374 -0.000919 -0.000314 0.000064 0.003216 -0.000259 20 O 0.000180 0.001031 0.000229 0.000012 -0.000267 0.000016 7 8 9 10 11 12 1 H -0.001685 -0.002511 -0.004575 0.001174 0.000149 -0.000467 2 C 0.009293 -0.004078 -0.003719 0.000012 0.000045 -0.000022 3 H 0.000184 -0.001535 -0.001071 0.000116 0.000204 0.000038 4 H 0.002133 0.000302 0.000487 -0.000352 -0.000116 0.000052 5 C 0.009865 0.004264 0.003293 -0.002793 -0.001772 -0.001785 6 H -0.002793 -0.002429 -0.003327 0.002115 0.000577 -0.001319 7 C 0.057876 -0.034354 -0.042273 0.026267 -0.001331 -0.001789 8 H -0.034354 0.021750 0.018886 -0.002698 0.000225 0.000314 9 H -0.042273 0.018886 0.041022 -0.013423 -0.000805 -0.001857 10 C 0.026267 -0.002698 -0.013423 -0.024576 0.014733 -0.008263 11 H -0.001331 0.000225 -0.000805 0.014733 0.000372 -0.003638 12 C -0.001789 0.000314 -0.001857 -0.008263 -0.003638 0.016295 13 H 0.002296 -0.000029 -0.000317 -0.000399 0.000387 0.001183 14 H -0.005896 0.001125 0.002986 0.004046 0.000043 -0.004058 15 H 0.002906 -0.000481 -0.001532 -0.007676 0.000191 0.004661 16 O -0.001732 -0.000369 -0.000348 0.000274 0.000300 -0.000006 17 O 0.002311 -0.000623 -0.000678 0.000978 -0.001140 0.000420 18 H -0.000343 0.000053 0.000044 0.000006 0.000051 -0.000070 19 O -0.015420 0.007034 0.022628 -0.029939 -0.005067 0.008093 20 O 0.008262 -0.007288 -0.012495 0.022817 -0.004187 -0.002553 13 14 15 16 17 18 1 H 0.000073 -0.000233 0.000021 0.000164 0.000107 -0.000011 2 C -0.000018 -0.000388 0.000147 0.000057 0.000149 -0.000028 3 H 0.000048 -0.000087 -0.000003 0.000030 0.000300 -0.000036 4 H -0.000039 0.000061 0.000013 0.000056 -0.000119 0.000024 5 C -0.000643 0.001788 -0.000195 0.002129 -0.002392 0.000332 6 H -0.000372 -0.000702 -0.000021 -0.000816 0.000921 -0.000138 7 C 0.002296 -0.005896 0.002906 -0.001732 0.002311 -0.000343 8 H -0.000029 0.001125 -0.000481 -0.000369 -0.000623 0.000053 9 H -0.000317 0.002986 -0.001532 -0.000348 -0.000678 0.000044 10 C -0.000399 0.004046 -0.007676 0.000274 0.000978 0.000006 11 H 0.000387 0.000043 0.000191 0.000300 -0.001140 0.000051 12 C 0.001183 -0.004058 0.004661 -0.000006 0.000420 -0.000070 13 H -0.004121 0.003090 -0.001782 0.000045 0.000152 -0.000005 14 H 0.003090 0.000338 -0.001941 0.000108 -0.000292 0.000026 15 H -0.001782 -0.001941 0.003910 -0.000143 0.000270 -0.000028 16 O 0.000045 0.000108 -0.000143 0.000343 0.000183 -0.000138 17 O 0.000152 -0.000292 0.000270 0.000183 -0.000981 0.000533 18 H -0.000005 0.000026 -0.000028 -0.000138 0.000533 -0.000310 19 O -0.000440 -0.000694 0.002142 -0.000275 0.000117 -0.000020 20 O 0.000022 0.000287 -0.000212 0.000215 -0.000162 0.000016 19 20 1 H -0.000374 0.000180 2 C -0.000919 0.001031 3 H -0.000314 0.000229 4 H 0.000064 0.000012 5 C 0.003216 -0.000267 6 H -0.000259 0.000016 7 C -0.015420 0.008262 8 H 0.007034 -0.007288 9 H 0.022628 -0.012495 10 C -0.029939 0.022817 11 H -0.005067 -0.004187 12 C 0.008093 -0.002553 13 H -0.000440 0.000022 14 H -0.000694 0.000287 15 H 0.002142 -0.000212 16 O -0.000275 0.000215 17 O 0.000117 -0.000162 18 H -0.000020 0.000016 19 O 0.451694 -0.154681 20 O -0.154681 0.860591 Mulliken charges and spin densities: 1 2 1 H 0.276421 -0.000272 2 C -1.159541 0.000707 3 H 0.265313 -0.000329 4 H 0.237556 0.000477 5 C 0.831384 0.000532 6 H 0.318071 0.000277 7 C -0.675934 0.013776 8 H 0.234183 -0.002442 9 H 0.317033 0.002925 10 C 0.572888 -0.017584 11 H 0.331100 -0.000780 12 C -1.033426 0.005228 13 H 0.252068 -0.000869 14 H 0.354275 -0.000394 15 H 0.183357 0.000245 16 O -0.529567 0.000077 17 O -0.254043 0.000054 18 H 0.123642 -0.000043 19 O -0.277120 0.286584 20 O -0.367660 0.711833 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.380251 0.000583 5 C 1.149455 0.000809 7 C -0.124718 0.014259 10 C 0.903988 -0.018364 12 C -0.243727 0.004209 16 O -0.529567 0.000077 17 O -0.130401 0.000011 19 O -0.277120 0.286584 20 O -0.367660 0.711833 Electronic spatial extent (au): = 1477.6952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3853 Y= 1.3253 Z= 2.3826 Tot= 4.3467 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.9958 YY= -49.9752 ZZ= -55.8984 XY= 1.3852 XZ= 1.9438 YZ= -1.9322 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0393 YY= 4.9812 ZZ= -0.9419 XY= 1.3852 XZ= 1.9438 YZ= -1.9322 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.1412 YYY= 15.3209 ZZZ= -5.0527 XYY= -12.7566 XXY= 21.7636 XXZ= 3.9525 XZZ= -0.8712 YZZ= 2.5610 YYZ= -6.2572 XYZ= 1.7985 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1144.1139 YYYY= -407.8519 ZZZZ= -286.2971 XXXY= -19.8782 XXXZ= 20.0794 YYYX= -50.3967 YYYZ= -16.1175 ZZZX= 3.6207 ZZZY= -8.3513 XXYY= -225.2293 XXZZ= -238.1323 YYZZ= -114.1871 XXYZ= -20.5323 YYXZ= 16.7244 ZZXY= -8.1114 N-N= 4.935114693212D+02 E-N=-2.153912120070D+03 KE= 4.946837945464D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00001 -0.03724 -0.01329 -0.01242 2 C(13) 0.00073 0.82235 0.29343 0.27431 3 H(1) -0.00001 -0.02604 -0.00929 -0.00868 4 H(1) 0.00008 0.36655 0.13080 0.12227 5 C(13) -0.00019 -0.21654 -0.07727 -0.07223 6 H(1) 0.00008 0.35561 0.12689 0.11862 7 C(13) 0.00450 5.06088 1.80585 1.68813 8 H(1) -0.00027 -1.20529 -0.43008 -0.40204 9 H(1) -0.00016 -0.69984 -0.24972 -0.23344 10 C(13) -0.00968 -10.87882 -3.88183 -3.62878 11 H(1) 0.00261 11.64907 4.15668 3.88571 12 C(13) 0.00056 0.63383 0.22617 0.21142 13 H(1) -0.00011 -0.50893 -0.18160 -0.16976 14 H(1) -0.00034 -1.50185 -0.53590 -0.50096 15 H(1) -0.00009 -0.41112 -0.14670 -0.13713 16 O(17) -0.00003 0.01799 0.00642 0.00600 17 O(17) 0.00026 -0.16021 -0.05717 -0.05344 18 H(1) -0.00001 -0.03542 -0.01264 -0.01182 19 O(17) 0.04037 -24.47009 -8.73153 -8.16234 20 O(17) 0.03817 -23.13945 -8.25673 -7.71849 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001275 -0.000757 -0.000518 2 Atom 0.002251 -0.000934 -0.001317 3 Atom 0.001921 -0.000820 -0.001101 4 Atom 0.001250 -0.000639 -0.000611 5 Atom 0.004330 -0.002413 -0.001917 6 Atom 0.001968 -0.001213 -0.000755 7 Atom 0.012528 -0.000886 -0.011642 8 Atom 0.013554 -0.007208 -0.006346 9 Atom 0.003393 -0.003315 -0.000078 10 Atom 0.008943 -0.003158 -0.005785 11 Atom 0.005373 0.003187 -0.008560 12 Atom -0.002046 -0.000573 0.002619 13 Atom -0.002542 -0.002123 0.004666 14 Atom -0.000138 0.000535 -0.000397 15 Atom -0.004348 0.004368 -0.000020 16 Atom 0.002749 -0.000984 -0.001765 17 Atom 0.001562 -0.000129 -0.001434 18 Atom 0.000958 -0.000116 -0.000842 19 Atom -0.379882 0.998911 -0.619029 20 Atom -0.739197 1.840615 -1.101419 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000744 -0.001038 -0.000382 2 Atom 0.001186 -0.000898 -0.000250 3 Atom 0.000956 -0.000180 0.000053 4 Atom 0.000109 -0.000401 -0.000027 5 Atom -0.000237 -0.001124 0.000245 6 Atom -0.001019 -0.001642 0.000489 7 Atom 0.014527 0.000922 0.006208 8 Atom 0.004897 -0.002487 0.001057 9 Atom 0.003204 -0.006428 -0.003125 10 Atom -0.008149 -0.005778 0.005656 11 Atom -0.014279 0.001011 0.000541 12 Atom -0.004373 -0.005758 0.005792 13 Atom -0.001507 -0.003612 0.003821 14 Atom -0.002541 -0.002138 0.002251 15 Atom -0.001530 -0.001230 0.006492 16 Atom -0.001663 0.000260 -0.000052 17 Atom -0.002132 0.000026 -0.000039 18 Atom -0.001145 0.000081 -0.000060 19 Atom 0.814090 -0.309549 -0.660368 20 Atom 1.599598 -0.562026 -1.207431 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.554 -0.198 -0.185 0.0563 0.7478 0.6615 1 H(1) Bbb -0.0010 -0.514 -0.183 -0.172 0.4920 -0.5973 0.6334 Bcc 0.0020 1.068 0.381 0.356 0.8688 0.2898 -0.4015 Baa -0.0015 -0.206 -0.073 -0.069 0.2677 -0.1319 0.9544 2 C(13) Bbb -0.0013 -0.177 -0.063 -0.059 -0.2621 0.9433 0.2039 Bcc 0.0029 0.383 0.137 0.128 0.9272 0.3047 -0.2180 Baa -0.0012 -0.650 -0.232 -0.217 0.2475 -0.6842 0.6860 3 H(1) Bbb -0.0010 -0.539 -0.192 -0.180 -0.1726 0.6656 0.7261 Bcc 0.0022 1.189 0.424 0.397 0.9534 0.2981 -0.0467 Baa -0.0007 -0.370 -0.132 -0.124 0.1959 0.0973 0.9758 4 H(1) Bbb -0.0006 -0.344 -0.123 -0.115 -0.0748 0.9937 -0.0840 Bcc 0.0013 0.714 0.255 0.238 0.9778 0.0565 -0.2019 Baa -0.0025 -0.338 -0.121 -0.113 -0.0410 0.8975 -0.4390 5 C(13) Bbb -0.0020 -0.270 -0.097 -0.090 0.1726 0.4392 0.8817 Bcc 0.0045 0.609 0.217 0.203 0.9841 -0.0396 -0.1729 Baa -0.0015 -0.817 -0.292 -0.272 0.2787 -0.4283 0.8596 6 H(1) Bbb -0.0015 -0.805 -0.287 -0.269 0.3970 0.8664 0.3030 Bcc 0.0030 1.622 0.579 0.541 0.8745 -0.2568 -0.4115 Baa -0.0160 -2.142 -0.764 -0.715 0.2692 -0.5769 0.7712 7 C(13) Bbb -0.0064 -0.855 -0.305 -0.285 -0.4949 0.6041 0.6246 Bcc 0.0223 2.997 1.069 1.000 0.8262 0.5498 0.1229 Baa -0.0092 -4.925 -1.757 -1.643 -0.2337 0.8304 -0.5058 8 H(1) Bbb -0.0056 -3.014 -1.076 -1.005 -0.0206 0.5158 0.8564 Bcc 0.0149 7.939 2.833 2.648 0.9721 0.2106 -0.1034 Baa -0.0054 -2.894 -1.032 -0.965 0.3105 0.6094 0.7296 9 H(1) Bbb -0.0044 -2.347 -0.837 -0.783 -0.5906 0.7251 -0.3543 Bcc 0.0098 5.240 1.870 1.748 0.7449 0.3208 -0.5850 Baa -0.0103 -1.383 -0.493 -0.461 -0.0507 -0.6547 0.7542 10 C(13) Bbb -0.0055 -0.740 -0.264 -0.247 0.5650 0.6039 0.5622 Bcc 0.0158 2.123 0.758 0.708 0.8235 -0.4547 -0.3392 Baa -0.0106 -5.663 -2.021 -1.889 0.6051 0.6444 -0.4675 11 H(1) Bbb -0.0080 -4.264 -1.521 -1.422 0.3086 0.3514 0.8839 Bcc 0.0186 9.927 3.542 3.311 0.7339 -0.6791 0.0138 Baa -0.0060 -0.811 -0.289 -0.271 0.8751 0.2864 0.3901 12 C(13) Bbb -0.0050 -0.669 -0.239 -0.223 0.0073 0.7981 -0.6024 Bcc 0.0110 1.480 0.528 0.494 -0.4839 0.5300 0.6963 Baa -0.0041 -2.166 -0.773 -0.722 0.8536 -0.2439 0.4602 13 H(1) Bbb -0.0038 -2.025 -0.723 -0.675 0.3837 0.8920 -0.2390 Bcc 0.0079 4.191 1.495 1.398 -0.3522 0.3806 0.8550 Baa -0.0024 -1.304 -0.465 -0.435 0.8064 0.3053 0.5064 14 H(1) Bbb -0.0022 -1.185 -0.423 -0.395 0.1620 0.7096 -0.6858 Bcc 0.0047 2.488 0.888 0.830 -0.5688 0.6350 0.5227 Baa -0.0048 -2.541 -0.907 -0.848 0.6153 -0.3857 0.6875 15 H(1) Bbb -0.0045 -2.425 -0.865 -0.809 0.7754 0.4533 -0.4396 Bcc 0.0093 4.966 1.772 1.657 -0.1421 0.8036 0.5780 Baa -0.0018 0.129 0.046 0.043 -0.1340 -0.2141 0.9676 16 O(17) Bbb -0.0016 0.116 0.041 0.039 0.3326 0.9100 0.2474 Bcc 0.0034 -0.246 -0.088 -0.082 0.9335 -0.3550 0.0507 Baa -0.0016 0.114 0.041 0.038 0.5568 0.8219 0.1203 17 O(17) Bbb -0.0014 0.104 0.037 0.035 -0.0756 -0.0941 0.9927 Bcc 0.0030 -0.218 -0.078 -0.073 0.8272 -0.5618 0.0098 Baa -0.0009 -0.455 -0.162 -0.152 0.3207 0.5609 0.7633 18 H(1) Bbb -0.0008 -0.447 -0.159 -0.149 -0.4315 -0.6309 0.6449 Bcc 0.0017 0.902 0.322 0.301 0.8432 -0.5361 0.0397 Baa -0.8573 62.031 22.134 20.691 0.1573 0.2691 0.9502 19 O(17) Bbb -0.7572 54.789 19.550 18.275 0.9028 -0.4291 -0.0280 Bcc 1.6144 -116.820 -41.684 -38.967 0.4002 0.8623 -0.3104 Baa -1.5358 111.129 39.653 37.068 -0.2266 0.4214 0.8781 20 O(17) Bbb -1.4986 108.441 38.694 36.172 0.8836 -0.2904 0.3674 Bcc 3.0344 -219.569 -78.348 -73.240 0.4098 0.8591 -0.3065 --------------------------------------------------------------------------------- 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 -0.000532411 0.002407283 -0.003197583 2 6 0.001076557 0.000729410 0.000529281 3 1 0.000314724 0.002590864 0.002813875 4 1 0.003989510 -0.000819383 -0.000346292 5 6 -0.001549702 0.001694361 -0.004644153 6 1 0.000898614 -0.002039023 -0.002323247 7 6 -0.000276208 0.001021812 0.000399459 8 1 -0.000392843 0.002238509 0.002619026 9 1 -0.000865304 0.002306509 -0.002717378 10 6 0.004643528 -0.003735638 -0.000062490 11 1 -0.000101408 -0.001488467 0.002654661 12 6 -0.000393591 -0.000541123 -0.000771046 13 1 -0.000777245 0.001555873 -0.003517834 14 1 0.002523231 -0.002427942 -0.000829735 15 1 -0.003207296 -0.002675652 -0.000096691 16 8 0.009407370 0.011197276 0.006665123 17 8 -0.015910781 -0.009938427 -0.001867546 18 1 0.009691005 -0.006441886 0.002297241 19 8 -0.004218104 -0.004349068 -0.016544233 20 8 -0.004319647 0.008714713 0.018939562 ------------------------------------------------------------------- Cartesian Forces: Max 0.018939562 RMS 0.005359493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021232496 RMS 0.003925918 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 --- 0.00286 0.00346 0.00370 0.00456 0.00491 Eigenvalues --- 0.00590 0.01180 0.03174 0.03713 0.04217 Eigenvalues --- 0.04749 0.04906 0.05068 0.05575 0.05617 Eigenvalues --- 0.05677 0.05777 0.07468 0.08042 0.08941 Eigenvalues --- 0.12638 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16147 0.16888 Eigenvalues --- 0.18967 0.19579 0.22037 0.25000 0.25000 Eigenvalues --- 0.28853 0.29265 0.29431 0.30293 0.33769 Eigenvalues --- 0.33955 0.34077 0.34089 0.34169 0.34198 Eigenvalues --- 0.34207 0.34249 0.34312 0.34384 0.34681 Eigenvalues --- 0.36536 0.39763 0.52611 0.61395 RFO step: Lambda=-3.77665637D-03 EMin= 2.86371633D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04748775 RMS(Int)= 0.00107493 Iteration 2 RMS(Cart)= 0.00112301 RMS(Int)= 0.00001231 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00001230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06981 -0.00401 0.00000 -0.01160 -0.01160 2.05821 R2 2.07046 -0.00377 0.00000 -0.01091 -0.01091 2.05955 R3 2.06807 -0.00406 0.00000 -0.01171 -0.01171 2.05637 R4 2.89112 -0.00686 0.00000 -0.02301 -0.02301 2.86811 R5 2.07407 -0.00318 0.00000 -0.00925 -0.00925 2.06482 R6 2.90310 -0.00722 0.00000 -0.02469 -0.02469 2.87841 R7 2.71876 -0.00930 0.00000 -0.02318 -0.02318 2.69558 R8 2.07180 -0.00345 0.00000 -0.01002 -0.01002 2.06178 R9 2.07721 -0.00365 0.00000 -0.01070 -0.01070 2.06652 R10 2.89454 -0.00760 0.00000 -0.02562 -0.02562 2.86891 R11 2.06196 -0.00301 0.00000 -0.00857 -0.00857 2.05339 R12 2.87383 -0.00676 0.00000 -0.02205 -0.02205 2.85177 R13 2.80297 -0.00977 0.00000 -0.02825 -0.02825 2.77472 R14 2.07200 -0.00386 0.00000 -0.01121 -0.01121 2.06079 R15 2.06688 -0.00352 0.00000 -0.01013 -0.01013 2.05674 R16 2.06913 -0.00415 0.00000 -0.01197 -0.01197 2.05715 R17 2.76552 -0.01750 0.00000 -0.04740 -0.04740 2.71812 R18 1.84019 -0.01185 0.00000 -0.02236 -0.02236 1.81783 R19 2.49853 -0.02123 0.00000 -0.03437 -0.03437 2.46416 A1 1.88931 0.00053 0.00000 0.00245 0.00244 1.89175 A2 1.89520 0.00048 0.00000 0.00370 0.00370 1.89890 A3 1.91808 -0.00037 0.00000 -0.00228 -0.00229 1.91579 A4 1.89492 0.00066 0.00000 0.00409 0.00408 1.89900 A5 1.93372 -0.00087 0.00000 -0.00567 -0.00568 1.92804 A6 1.93159 -0.00038 0.00000 -0.00194 -0.00194 1.92966 A7 1.91569 0.00038 0.00000 0.00298 0.00296 1.91865 A8 1.94400 -0.00097 0.00000 -0.00557 -0.00557 1.93843 A9 1.81619 0.00078 0.00000 0.00486 0.00485 1.82104 A10 1.94005 0.00006 0.00000 -0.00271 -0.00271 1.93734 A11 1.87960 -0.00007 0.00000 0.00241 0.00240 1.88200 A12 1.96343 -0.00010 0.00000 -0.00117 -0.00116 1.96227 A13 1.89026 0.00092 0.00000 0.00525 0.00526 1.89552 A14 1.88344 0.00042 0.00000 -0.00137 -0.00140 1.88204 A15 2.03742 -0.00249 0.00000 -0.01270 -0.01272 2.02470 A16 1.87516 -0.00018 0.00000 0.00501 0.00500 1.88016 A17 1.88551 0.00064 0.00000 0.00324 0.00325 1.88876 A18 1.88621 0.00083 0.00000 0.00188 0.00184 1.88804 A19 1.94058 0.00050 0.00000 -0.00034 -0.00038 1.94020 A20 2.01716 -0.00169 0.00000 -0.01095 -0.01097 2.00620 A21 1.87298 0.00006 0.00000 0.00055 0.00057 1.87355 A22 1.94821 0.00032 0.00000 -0.00045 -0.00050 1.94771 A23 1.84357 -0.00001 0.00000 0.00746 0.00745 1.85102 A24 1.82751 0.00099 0.00000 0.00602 0.00601 1.83352 A25 1.94135 -0.00070 0.00000 -0.00451 -0.00452 1.93682 A26 1.91558 -0.00080 0.00000 -0.00554 -0.00556 1.91002 A27 1.92882 -0.00036 0.00000 -0.00130 -0.00130 1.92752 A28 1.89866 0.00058 0.00000 0.00186 0.00184 1.90049 A29 1.89235 0.00070 0.00000 0.00549 0.00549 1.89784 A30 1.88590 0.00065 0.00000 0.00443 0.00443 1.89033 A31 1.88437 -0.00266 0.00000 -0.01047 -0.01047 1.87391 A32 1.73675 -0.00044 0.00000 -0.00268 -0.00268 1.73408 A33 1.95994 -0.00392 0.00000 -0.01543 -0.01543 1.94451 D1 -1.12303 0.00018 0.00000 0.00209 0.00210 -1.12092 D2 1.03315 -0.00013 0.00000 -0.00311 -0.00310 1.03005 D3 -3.13044 -0.00030 0.00000 -0.00450 -0.00451 -3.13495 D4 3.07303 0.00031 0.00000 0.00410 0.00410 3.07713 D5 -1.05398 -0.00001 0.00000 -0.00110 -0.00110 -1.05508 D6 1.06561 -0.00018 0.00000 -0.00250 -0.00251 1.06311 D7 0.97008 0.00030 0.00000 0.00399 0.00400 0.97407 D8 3.12625 -0.00002 0.00000 -0.00121 -0.00121 3.12504 D9 -1.03734 -0.00018 0.00000 -0.00260 -0.00261 -1.03995 D10 1.02802 0.00029 0.00000 -0.00658 -0.00658 1.02144 D11 -0.99689 -0.00019 0.00000 -0.01448 -0.01447 -1.01136 D12 -3.12377 0.00011 0.00000 -0.00706 -0.00708 -3.13084 D13 -3.11291 0.00014 0.00000 -0.00865 -0.00864 -3.12155 D14 1.14537 -0.00034 0.00000 -0.01654 -0.01653 1.12884 D15 -0.98151 -0.00004 0.00000 -0.00912 -0.00913 -0.99064 D16 -1.00344 0.00002 0.00000 -0.00829 -0.00829 -1.01173 D17 -3.02835 -0.00046 0.00000 -0.01619 -0.01618 -3.04453 D18 1.12796 -0.00016 0.00000 -0.00877 -0.00878 1.11917 D19 2.83688 0.00046 0.00000 0.00040 0.00041 2.83729 D20 0.80409 -0.00032 0.00000 -0.00638 -0.00639 0.79770 D21 -1.33970 -0.00029 0.00000 -0.00390 -0.00390 -1.34359 D22 -1.10693 -0.00006 0.00000 -0.02171 -0.02171 -1.12865 D23 1.13730 -0.00063 0.00000 -0.03227 -0.03227 1.10503 D24 -3.11501 -0.00034 0.00000 -0.03075 -0.03075 3.13743 D25 1.02694 -0.00009 0.00000 -0.02111 -0.02112 1.00583 D26 -3.01201 -0.00066 0.00000 -0.03167 -0.03167 -3.04368 D27 -0.98113 -0.00037 0.00000 -0.03015 -0.03015 -1.01128 D28 3.05083 0.00046 0.00000 -0.01256 -0.01256 3.03826 D29 -0.98813 -0.00011 0.00000 -0.02312 -0.02311 -1.01124 D30 1.04275 0.00018 0.00000 -0.02160 -0.02160 1.02116 D31 0.92376 -0.00002 0.00000 0.00373 0.00372 0.92748 D32 -1.17825 0.00024 0.00000 0.00797 0.00795 -1.17030 D33 3.02668 0.00016 0.00000 0.00679 0.00678 3.03346 D34 -3.11896 -0.00051 0.00000 -0.00686 -0.00685 -3.12580 D35 1.06221 -0.00025 0.00000 -0.00261 -0.00261 1.05960 D36 -1.01604 -0.00032 0.00000 -0.00379 -0.00379 -1.01983 D37 -1.13263 0.00017 0.00000 0.00497 0.00498 -1.12765 D38 3.04854 0.00042 0.00000 0.00921 0.00922 3.05776 D39 0.97029 0.00035 0.00000 0.00803 0.00804 0.97833 D40 1.28407 0.00048 0.00000 -0.01534 -0.01533 1.26874 D41 -0.78773 -0.00012 0.00000 -0.01901 -0.01899 -0.80672 D42 -2.84676 -0.00093 0.00000 -0.02457 -0.02458 -2.87134 D43 -2.25491 0.00083 0.00000 0.09985 0.09985 -2.15506 Item Value Threshold Converged? Maximum Force 0.021232 0.000450 NO RMS Force 0.003926 0.000300 NO Maximum Displacement 0.257265 0.001800 NO RMS Displacement 0.047499 0.001200 NO Predicted change in Energy=-1.942129D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.097232 -2.091218 1.332753 2 6 0 -2.351310 -1.490138 0.460737 3 1 0 -2.278784 -2.121237 -0.424852 4 1 0 -3.377784 -1.143102 0.561047 5 6 0 -1.398869 -0.313344 0.353286 6 1 0 -1.525447 0.348046 1.213771 7 6 0 0.044328 -0.786076 0.235751 8 1 0 0.130781 -1.424873 -0.644504 9 1 0 0.269057 -1.397446 1.114148 10 6 0 1.095949 0.304324 0.136030 11 1 0 0.979897 0.878811 -0.778962 12 6 0 1.199798 1.200964 1.345417 13 1 0 1.331851 0.614953 2.255580 14 1 0 0.291147 1.793134 1.436323 15 1 0 2.042871 1.881910 1.242520 16 8 0 -1.837101 0.390970 -0.807156 17 8 0 -1.270785 1.711793 -0.747116 18 1 0 -2.078998 2.230941 -0.798396 19 8 0 2.403577 -0.356273 0.037669 20 8 0 2.571609 -0.907632 -1.132001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089158 0.000000 3 H 1.767212 1.089870 0.000000 4 H 1.770386 1.088184 1.771030 0.000000 5 C 2.146602 1.517739 2.155975 2.155868 0.000000 6 H 2.508207 2.151285 3.057771 2.465912 1.092654 7 C 2.737350 2.507070 2.759692 3.456028 1.523190 8 H 3.052475 2.717829 2.517772 3.720588 2.137969 9 H 2.475566 2.702195 3.063314 3.697304 2.129828 10 C 4.167393 3.899887 4.193657 4.721225 2.579308 11 H 4.769604 4.271500 4.443499 4.987297 2.891668 12 C 4.659294 4.542582 5.125564 5.202320 3.167100 13 H 4.464703 4.606358 5.263852 5.304984 3.455038 14 H 4.561060 4.325994 5.038931 4.780025 2.909703 15 H 5.738845 5.593811 6.122257 6.244886 4.177973 16 O 3.287573 2.326055 2.579229 2.568863 1.426440 17 O 4.412682 3.588705 3.976435 3.781687 2.308348 18 H 4.819044 3.937765 4.372745 3.862524 2.874427 19 O 4.994452 4.906484 5.025289 5.858084 3.815764 20 O 5.410542 5.206848 5.049675 6.190084 4.280649 6 7 8 9 10 6 H 0.000000 7 C 2.169549 0.000000 8 H 3.056062 1.091048 0.000000 9 H 2.505376 1.093553 1.764293 0.000000 10 C 2.834634 1.518164 2.128593 2.129903 0.000000 11 H 3.244910 2.162586 2.458869 3.044750 1.086606 12 C 2.858629 2.552410 3.463755 2.769747 1.509093 13 H 3.052991 2.774942 3.743520 2.546006 2.155140 14 H 2.331914 2.855629 3.835509 3.206881 2.134250 15 H 3.884129 3.482228 4.260489 3.730560 2.147035 16 O 2.045267 2.452115 2.682592 3.365374 3.082189 17 O 2.402027 2.989130 3.437091 3.937358 2.891772 18 H 2.810788 3.831496 4.274550 4.726137 3.829529 19 O 4.161311 2.406247 2.602473 2.607494 1.468317 20 O 4.885206 2.876226 2.542211 3.253744 2.292230 11 12 13 14 15 11 H 0.000000 12 C 2.159890 0.000000 13 H 3.066257 1.090524 0.000000 14 H 2.493562 1.088382 1.772669 0.000000 15 H 2.494496 1.088600 1.771164 1.764647 0.000000 16 O 2.859067 3.809516 4.412797 3.395394 4.634464 17 O 2.400093 3.277716 4.122251 2.685825 3.868838 18 H 3.344469 4.050591 4.855108 3.286827 4.612696 19 O 2.054065 2.363107 2.647831 3.322431 2.567341 20 O 2.418587 3.530672 3.915478 4.369318 3.701278 16 17 18 19 20 16 O 0.000000 17 O 1.438365 0.000000 18 H 1.855824 0.961952 0.000000 19 O 4.388104 4.288790 5.242724 0.000000 20 O 4.607453 4.666211 5.620505 1.303978 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 -2.085818 -2.087363 1.348408 2 6 0 -2.342656 -1.499829 0.468009 3 1 0 -2.263013 -2.141884 -0.409053 4 1 0 -3.372105 -1.159761 0.561460 5 6 0 -1.399411 -0.316936 0.347242 6 1 0 -1.533287 0.354643 1.198682 7 6 0 0.047792 -0.779565 0.239149 8 1 0 0.141411 -1.429136 -0.632447 9 1 0 0.275350 -1.377540 1.125998 10 6 0 1.090888 0.317842 0.127467 11 1 0 0.972385 0.879330 -0.795246 12 6 0 1.184732 1.231068 1.325205 13 1 0 1.319339 0.658121 2.243277 14 1 0 0.271163 1.817065 1.406297 15 1 0 2.022570 1.917354 1.215258 16 8 0 -1.840547 0.368559 -0.823325 17 8 0 -1.284957 1.694561 -0.779369 18 1 0 -2.097174 2.206485 -0.839268 19 8 0 2.403985 -0.333468 0.040710 20 8 0 2.579158 -0.898751 -1.121241 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2315547 0.9778574 0.8716637 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 499.5676359525 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 = 499.5554977224 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r007.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008035 0.002963 -0.002429 Ang= 1.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864646196 A.U. after 17 cycles NFock= 17 Conv=0.42D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000258308 -0.000192682 -0.000130569 2 6 -0.000089065 -0.000264637 0.001087928 3 1 -0.000049305 -0.000041991 -0.000002664 4 1 -0.000185875 -0.000290170 0.000007406 5 6 -0.002419262 -0.001769423 -0.002408937 6 1 -0.000020169 -0.000222609 0.000376009 7 6 -0.000337951 0.000175028 0.000241044 8 1 -0.000320701 -0.000180577 0.000185178 9 1 0.000267671 -0.000057610 -0.000082240 10 6 0.003602974 -0.001386839 0.001659311 11 1 0.000335741 0.000011998 -0.000070211 12 6 -0.000657611 0.001186315 0.000498155 13 1 0.000051985 0.000008449 0.000101514 14 1 0.000689313 0.000004559 0.000231967 15 1 -0.000028939 0.000106984 0.000249078 16 8 0.004862465 0.004197248 0.002565823 17 8 -0.005843260 -0.003291984 -0.002651443 18 1 0.001538660 0.001668091 0.000235136 19 8 -0.002280938 -0.000517235 -0.005680274 20 8 0.001142575 0.000857086 0.003587791 ------------------------------------------------------------------- Cartesian Forces: Max 0.005843260 RMS 0.001803359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007596176 RMS 0.001283978 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= -1.86D-03 DEPred=-1.94D-03 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 5.0454D-01 5.0674D-01 Trust test= 9.59D-01 RLast= 1.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.00354 0.00370 0.00459 0.00492 Eigenvalues --- 0.00591 0.01177 0.03243 0.03788 0.04240 Eigenvalues --- 0.04797 0.04924 0.05119 0.05611 0.05656 Eigenvalues --- 0.05708 0.05820 0.07428 0.07926 0.08810 Eigenvalues --- 0.12557 0.15653 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16095 0.16158 0.16793 Eigenvalues --- 0.18937 0.19475 0.22047 0.23560 0.25092 Eigenvalues --- 0.28971 0.29331 0.29952 0.31090 0.33786 Eigenvalues --- 0.33945 0.34064 0.34090 0.34151 0.34196 Eigenvalues --- 0.34233 0.34294 0.34358 0.34652 0.35218 Eigenvalues --- 0.36987 0.41852 0.52656 0.58607 RFO step: Lambda=-7.30663625D-04 EMin= 2.88330408D-03 Quartic linear search produced a step of -0.03323. Iteration 1 RMS(Cart)= 0.04350797 RMS(Int)= 0.00060001 Iteration 2 RMS(Cart)= 0.00092335 RMS(Int)= 0.00001165 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00001165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05821 -0.00006 0.00039 -0.00286 -0.00247 2.05574 R2 2.05955 0.00002 0.00036 -0.00246 -0.00210 2.05746 R3 2.05637 0.00008 0.00039 -0.00248 -0.00209 2.05428 R4 2.86811 0.00105 0.00076 -0.00191 -0.00115 2.86696 R5 2.06482 0.00016 0.00031 -0.00168 -0.00138 2.06344 R6 2.87841 0.00220 0.00082 0.00161 0.00243 2.88084 R7 2.69558 0.00098 0.00077 -0.00301 -0.00224 2.69334 R8 2.06178 -0.00007 0.00033 -0.00252 -0.00219 2.05959 R9 2.06652 0.00002 0.00036 -0.00242 -0.00207 2.06445 R10 2.86891 0.00213 0.00085 0.00108 0.00193 2.87085 R11 2.05339 0.00003 0.00028 -0.00191 -0.00162 2.05176 R12 2.85177 0.00165 0.00073 0.00013 0.00086 2.85263 R13 2.77472 -0.00103 0.00094 -0.00945 -0.00851 2.76620 R14 2.06079 0.00009 0.00037 -0.00235 -0.00198 2.05881 R15 2.05674 -0.00055 0.00034 -0.00390 -0.00357 2.05318 R16 2.05715 0.00002 0.00040 -0.00272 -0.00232 2.05483 R17 2.71812 -0.00329 0.00158 -0.01967 -0.01810 2.70002 R18 1.81783 -0.00040 0.00074 -0.00593 -0.00518 1.81264 R19 2.46416 -0.00343 0.00114 -0.01336 -0.01222 2.45194 A1 1.89175 -0.00020 -0.00008 -0.00095 -0.00103 1.89072 A2 1.89890 -0.00035 -0.00012 -0.00053 -0.00066 1.89824 A3 1.91579 0.00042 0.00008 0.00222 0.00229 1.91808 A4 1.89900 -0.00021 -0.00014 -0.00069 -0.00082 1.89818 A5 1.92804 -0.00009 0.00019 -0.00223 -0.00204 1.92600 A6 1.92966 0.00040 0.00006 0.00212 0.00219 1.93184 A7 1.91865 -0.00008 -0.00010 -0.00636 -0.00648 1.91216 A8 1.93843 -0.00076 0.00019 -0.00570 -0.00554 1.93289 A9 1.82104 -0.00007 -0.00016 0.00216 0.00202 1.82306 A10 1.93734 0.00005 0.00009 -0.00202 -0.00199 1.93535 A11 1.88200 -0.00014 -0.00008 0.00332 0.00324 1.88524 A12 1.96227 0.00100 0.00004 0.00883 0.00887 1.97115 A13 1.89552 -0.00148 -0.00017 -0.00524 -0.00546 1.89005 A14 1.88204 -0.00065 0.00005 -0.00174 -0.00168 1.88035 A15 2.02470 0.00353 0.00042 0.01424 0.01466 2.03935 A16 1.88016 0.00042 -0.00017 -0.00327 -0.00346 1.87670 A17 1.88876 -0.00055 -0.00011 0.00168 0.00156 1.89033 A18 1.88804 -0.00143 -0.00006 -0.00678 -0.00684 1.88121 A19 1.94020 -0.00002 0.00001 -0.00048 -0.00046 1.93974 A20 2.00620 0.00019 0.00036 0.00039 0.00075 2.00694 A21 1.87355 0.00013 -0.00002 0.00244 0.00242 1.87597 A22 1.94771 -0.00009 0.00002 -0.00120 -0.00118 1.94653 A23 1.85102 -0.00033 -0.00025 -0.00464 -0.00488 1.84613 A24 1.83352 0.00009 -0.00020 0.00344 0.00323 1.83676 A25 1.93682 -0.00008 0.00015 -0.00162 -0.00147 1.93535 A26 1.91002 0.00060 0.00018 0.00270 0.00289 1.91291 A27 1.92752 0.00026 0.00004 0.00098 0.00102 1.92854 A28 1.90049 -0.00021 -0.00006 -0.00032 -0.00038 1.90012 A29 1.89784 -0.00018 -0.00018 -0.00057 -0.00075 1.89709 A30 1.89033 -0.00041 -0.00015 -0.00121 -0.00136 1.88897 A31 1.87391 0.00760 0.00035 0.02685 0.02720 1.90111 A32 1.73408 0.00408 0.00009 0.02390 0.02399 1.75807 A33 1.94451 0.00435 0.00051 0.01320 0.01371 1.95823 D1 -1.12092 0.00004 -0.00007 0.00212 0.00204 -1.11889 D2 1.03005 -0.00047 0.00010 -0.00880 -0.00868 1.02136 D3 -3.13495 0.00028 0.00015 0.00004 0.00019 -3.13476 D4 3.07713 0.00008 -0.00014 0.00329 0.00314 3.08027 D5 -1.05508 -0.00043 0.00004 -0.00763 -0.00758 -1.06266 D6 1.06311 0.00032 0.00008 0.00121 0.00130 1.06440 D7 0.97407 0.00014 -0.00013 0.00423 0.00408 0.97815 D8 3.12504 -0.00037 0.00004 -0.00669 -0.00664 3.11840 D9 -1.03995 0.00037 0.00009 0.00215 0.00224 -1.03772 D10 1.02144 -0.00005 0.00022 0.03476 0.03498 1.05642 D11 -1.01136 0.00057 0.00048 0.04232 0.04279 -0.96857 D12 -3.13084 0.00055 0.00024 0.04286 0.04308 -3.08777 D13 -3.12155 -0.00066 0.00029 0.02119 0.02149 -3.10006 D14 1.12884 -0.00003 0.00055 0.02875 0.02930 1.15814 D15 -0.99064 -0.00005 0.00030 0.02929 0.02958 -0.96106 D16 -1.01173 -0.00011 0.00028 0.03016 0.03045 -0.98128 D17 -3.04453 0.00052 0.00054 0.03772 0.03826 -3.00627 D18 1.11917 0.00050 0.00029 0.03826 0.03854 1.15772 D19 2.83729 -0.00033 -0.00001 -0.03339 -0.03342 2.80387 D20 0.79770 -0.00014 0.00021 -0.02868 -0.02845 0.76925 D21 -1.34359 -0.00075 0.00013 -0.03416 -0.03403 -1.37763 D22 -1.12865 0.00011 0.00072 0.01534 0.01604 -1.11260 D23 1.10503 0.00013 0.00107 0.01358 0.01463 1.11966 D24 3.13743 0.00043 0.00102 0.01974 0.02074 -3.12502 D25 1.00583 0.00021 0.00070 0.01972 0.02043 1.02626 D26 -3.04368 0.00023 0.00105 0.01795 0.01901 -3.02467 D27 -1.01128 0.00053 0.00100 0.02411 0.02512 -0.98616 D28 3.03826 -0.00035 0.00042 0.01315 0.01357 3.05184 D29 -1.01124 -0.00032 0.00077 0.01138 0.01216 -0.99909 D30 1.02116 -0.00002 0.00072 0.01754 0.01827 1.03942 D31 0.92748 0.00012 -0.00012 -0.00139 -0.00151 0.92597 D32 -1.17030 0.00004 -0.00026 -0.00172 -0.00199 -1.17228 D33 3.03346 0.00001 -0.00023 -0.00252 -0.00275 3.03071 D34 -3.12580 0.00018 0.00023 -0.00280 -0.00257 -3.12837 D35 1.05960 0.00010 0.00009 -0.00313 -0.00304 1.05656 D36 -1.01983 0.00007 0.00013 -0.00393 -0.00381 -1.02364 D37 -1.12765 -0.00020 -0.00017 -0.00691 -0.00707 -1.13472 D38 3.05776 -0.00028 -0.00031 -0.00724 -0.00755 3.05021 D39 0.97833 -0.00031 -0.00027 -0.00804 -0.00831 0.97002 D40 1.26874 -0.00019 0.00051 -0.01133 -0.01083 1.25791 D41 -0.80672 -0.00006 0.00063 -0.00961 -0.00898 -0.81570 D42 -2.87134 0.00015 0.00082 -0.00773 -0.00691 -2.87825 D43 -2.15506 0.00018 -0.00332 0.06093 0.05761 -2.09745 Item Value Threshold Converged? Maximum Force 0.007596 0.000450 NO RMS Force 0.001284 0.000300 NO Maximum Displacement 0.182458 0.001800 NO RMS Displacement 0.043317 0.001200 NO Predicted change in Energy=-3.760789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.078985 -2.059066 1.356498 2 6 0 -2.343177 -1.480107 0.474215 3 1 0 -2.270215 -2.129977 -0.396268 4 1 0 -3.371646 -1.142102 0.572891 5 6 0 -1.402180 -0.298705 0.331026 6 1 0 -1.530791 0.376044 1.179834 7 6 0 0.043832 -0.769791 0.225411 8 1 0 0.133479 -1.403886 -0.656490 9 1 0 0.256550 -1.389767 1.099394 10 6 0 1.112471 0.307314 0.149344 11 1 0 1.005422 0.902076 -0.752679 12 6 0 1.228401 1.178421 1.376727 13 1 0 1.348649 0.571775 2.273655 14 1 0 0.332328 1.784152 1.479750 15 1 0 2.082290 1.846111 1.290482 16 8 0 -1.853656 0.375727 -0.840582 17 8 0 -1.354912 1.714558 -0.825810 18 1 0 -2.175551 2.210996 -0.839385 19 8 0 2.407231 -0.365285 0.031223 20 8 0 2.575013 -0.903981 -1.137190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087848 0.000000 3 H 1.764592 1.088759 0.000000 4 H 1.768004 1.087076 1.768705 0.000000 5 C 2.146748 1.517131 2.153137 2.156064 0.000000 6 H 2.502296 2.145499 3.051391 2.462091 1.091926 7 C 2.729092 2.502851 2.755251 3.453237 1.524476 8 H 3.062087 2.723624 2.524415 3.723682 2.134212 9 H 2.443110 2.675367 3.028111 3.674554 2.128895 10 C 4.152393 3.904090 4.204836 4.731543 2.593017 11 H 4.767657 4.288727 4.477742 5.009443 2.900490 12 C 4.628232 4.542958 5.131211 5.214538 3.193016 13 H 4.417145 4.591054 5.246344 5.301995 3.478305 14 H 4.538717 4.338757 5.060937 4.806743 2.943872 15 H 5.707098 5.595960 6.131778 6.260173 4.202657 16 O 3.287271 2.326465 2.578660 2.570214 1.425256 17 O 4.418936 3.587843 3.975266 3.766176 2.322442 18 H 4.802568 3.921465 4.364558 3.829939 2.875164 19 O 4.975075 4.899534 5.017507 5.855959 3.821770 20 O 5.404850 5.207412 5.052551 6.192240 4.282533 6 7 8 9 10 6 H 0.000000 7 C 2.168709 0.000000 8 H 3.051234 1.089891 0.000000 9 H 2.513791 1.092459 1.760248 0.000000 10 C 2.837863 1.519187 2.129788 2.124919 0.000000 11 H 3.231670 2.162511 2.467184 3.040317 1.085747 12 C 2.880228 2.554263 3.464265 2.759891 1.509548 13 H 3.086410 2.774464 3.737060 2.533617 2.153699 14 H 2.354555 2.859934 3.842739 3.197527 2.135334 15 H 3.902267 3.483192 4.260404 3.720316 2.147240 16 O 2.046051 2.459474 2.673876 3.366518 3.127706 17 O 2.417678 3.038674 3.459577 3.992500 3.003205 18 H 2.803572 3.865817 4.293302 4.758096 3.925898 19 O 4.168559 2.405615 2.592602 2.610743 1.463812 20 O 4.885150 2.877771 2.538123 3.257847 2.293782 11 12 13 14 15 11 H 0.000000 12 C 2.158809 0.000000 13 H 3.063593 1.089477 0.000000 14 H 2.492960 1.086495 1.770043 0.000000 15 H 2.495066 1.087370 1.768839 1.761257 0.000000 16 O 2.908452 3.880703 4.471204 3.485130 4.711171 17 O 2.497329 3.436877 4.268710 2.857836 4.038608 18 H 3.440839 4.190973 4.979764 3.442388 4.774796 19 O 2.045917 2.362848 2.650883 3.320171 2.565462 20 O 2.423491 3.531224 3.913527 4.370821 3.701267 16 17 18 19 20 16 O 0.000000 17 O 1.428788 0.000000 18 H 1.863286 0.959209 0.000000 19 O 4.411836 4.383375 5.328890 0.000000 20 O 4.619387 4.732655 5.688553 1.297510 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 -2.021413 -2.113376 1.353007 2 6 0 -2.306553 -1.526674 0.482439 3 1 0 -2.231910 -2.162382 -0.398299 4 1 0 -3.339825 -1.209259 0.597892 5 6 0 -1.389163 -0.326078 0.345856 6 1 0 -1.520153 0.333784 1.205929 7 6 0 0.063916 -0.768696 0.216706 8 1 0 0.154816 -1.388158 -0.675407 9 1 0 0.298249 -1.397238 1.078964 10 6 0 1.111622 0.329024 0.144231 11 1 0 0.983065 0.934724 -0.747647 12 6 0 1.225960 1.184230 1.382894 13 1 0 1.367870 0.566967 2.269352 14 1 0 0.320186 1.771688 1.505115 15 1 0 2.066367 1.868815 1.296683 16 8 0 -1.866698 0.356797 -0.810430 17 8 0 -1.392490 1.704288 -0.781679 18 1 0 -2.222211 2.185573 -0.778512 19 8 0 2.417038 -0.317674 0.001349 20 8 0 2.580934 -0.836158 -1.176720 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2119656 0.9573441 0.8644349 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 497.9072814750 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 = 497.8952008492 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.06D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r007.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 -0.011052 -0.006226 -0.006269 Ang= -1.62 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) = -497.864793083 A.U. after 15 cycles NFock= 15 Conv=0.84D-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 0.000082834 -0.000468161 0.000582060 2 6 -0.000173883 -0.000275109 0.000161206 3 1 -0.000137004 -0.000629025 -0.000639593 4 1 -0.000783323 0.000143133 -0.000029440 5 6 -0.000626133 0.000389117 0.000142672 6 1 0.000039766 0.000804668 0.000570963 7 6 -0.000023633 0.000282167 0.000024044 8 1 0.000096566 -0.000411279 -0.000665232 9 1 0.000105327 -0.000576910 0.000555649 10 6 0.000134208 -0.000443068 -0.000314821 11 1 -0.000658826 0.001017621 -0.000977977 12 6 -0.000083009 -0.000144457 -0.000263422 13 1 0.000033036 -0.000296376 0.000720402 14 1 -0.000932298 0.000638215 0.000098352 15 1 0.000603605 0.000581736 0.000040795 16 8 0.000561704 0.000659011 -0.000490889 17 8 0.003172418 -0.002222819 0.000384513 18 1 -0.002098327 0.001171521 0.000267524 19 8 0.000184656 0.000676449 0.001481717 20 8 0.000502318 -0.000896433 -0.001648523 ------------------------------------------------------------------- Cartesian Forces: Max 0.003172418 RMS 0.000805555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003380878 RMS 0.000864127 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= -1.47D-04 DEPred=-3.76D-04 R= 3.91D-01 Trust test= 3.91D-01 RLast= 1.54D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00315 0.00369 0.00372 0.00417 0.00492 Eigenvalues --- 0.00590 0.01331 0.03189 0.03719 0.04413 Eigenvalues --- 0.04799 0.04900 0.05090 0.05601 0.05660 Eigenvalues --- 0.05699 0.05801 0.07441 0.07936 0.08953 Eigenvalues --- 0.12697 0.14033 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16050 0.16802 0.16900 Eigenvalues --- 0.18919 0.19784 0.22043 0.24356 0.28113 Eigenvalues --- 0.29213 0.29542 0.30000 0.30688 0.33795 Eigenvalues --- 0.33987 0.34076 0.34115 0.34187 0.34218 Eigenvalues --- 0.34245 0.34295 0.34417 0.34698 0.36885 Eigenvalues --- 0.37015 0.42712 0.53986 0.58963 RFO step: Lambda=-2.32523378D-04 EMin= 3.15266035D-03 Quartic linear search produced a step of -0.37811. Iteration 1 RMS(Cart)= 0.05330775 RMS(Int)= 0.00087381 Iteration 2 RMS(Cart)= 0.00118485 RMS(Int)= 0.00000786 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05574 0.00074 0.00094 -0.00023 0.00071 2.05645 R2 2.05746 0.00088 0.00079 0.00027 0.00106 2.05851 R3 2.05428 0.00078 0.00079 0.00011 0.00090 2.05517 R4 2.86696 0.00159 0.00043 0.00281 0.00324 2.87021 R5 2.06344 0.00094 0.00052 0.00085 0.00137 2.06481 R6 2.88084 -0.00010 -0.00092 0.00182 0.00090 2.88175 R7 2.69334 -0.00084 0.00085 -0.00247 -0.00162 2.69172 R8 2.05959 0.00079 0.00083 0.00003 0.00086 2.06045 R9 2.06445 0.00079 0.00078 0.00015 0.00093 2.06538 R10 2.87085 0.00069 -0.00073 0.00314 0.00240 2.87325 R11 2.05176 0.00143 0.00061 0.00150 0.00212 2.05388 R12 2.85263 0.00090 -0.00033 0.00272 0.00239 2.85502 R13 2.76620 0.00072 0.00322 -0.00417 -0.00095 2.76525 R14 2.05881 0.00076 0.00075 0.00015 0.00090 2.05971 R15 2.05318 0.00113 0.00135 -0.00032 0.00103 2.05421 R16 2.05483 0.00083 0.00088 0.00004 0.00091 2.05575 R17 2.70002 -0.00060 0.00684 -0.01275 -0.00591 2.69411 R18 1.81264 0.00240 0.00196 -0.00050 0.00146 1.81411 R19 2.45194 0.00192 0.00462 -0.00604 -0.00141 2.45053 A1 1.89072 -0.00016 0.00039 -0.00112 -0.00073 1.88999 A2 1.89824 -0.00009 0.00025 -0.00080 -0.00055 1.89769 A3 1.91808 0.00013 -0.00087 0.00221 0.00135 1.91943 A4 1.89818 -0.00021 0.00031 -0.00168 -0.00137 1.89681 A5 1.92600 0.00027 0.00077 -0.00033 0.00044 1.92644 A6 1.93184 0.00005 -0.00083 0.00161 0.00078 1.93262 A7 1.91216 -0.00034 0.00245 -0.00029 0.00218 1.91434 A8 1.93289 0.00151 0.00210 0.00294 0.00506 1.93795 A9 1.82306 0.00114 -0.00076 0.00693 0.00618 1.82924 A10 1.93535 -0.00018 0.00075 -0.00373 -0.00298 1.93236 A11 1.88524 0.00023 -0.00123 -0.00149 -0.00275 1.88249 A12 1.97115 -0.00230 -0.00336 -0.00382 -0.00721 1.96393 A13 1.89005 0.00111 0.00207 -0.00268 -0.00061 1.88944 A14 1.88035 0.00078 0.00064 0.00200 0.00264 1.88300 A15 2.03935 -0.00319 -0.00554 0.00072 -0.00482 2.03454 A16 1.87670 -0.00048 0.00131 -0.00096 0.00035 1.87705 A17 1.89033 0.00058 -0.00059 -0.00035 -0.00094 1.88938 A18 1.88121 0.00134 0.00258 0.00115 0.00374 1.88495 A19 1.93974 -0.00005 0.00018 -0.00244 -0.00228 1.93745 A20 2.00694 -0.00036 -0.00028 -0.00090 -0.00119 2.00575 A21 1.87597 0.00040 -0.00091 0.00474 0.00383 1.87979 A22 1.94653 -0.00010 0.00044 -0.00392 -0.00348 1.94305 A23 1.84613 0.00009 0.00185 -0.00048 0.00137 1.84750 A24 1.83676 0.00010 -0.00122 0.00389 0.00267 1.83942 A25 1.93535 0.00021 0.00056 -0.00006 0.00050 1.93585 A26 1.91291 -0.00009 -0.00109 0.00152 0.00043 1.91334 A27 1.92854 0.00017 -0.00039 0.00144 0.00105 1.92959 A28 1.90012 -0.00009 0.00014 -0.00079 -0.00064 1.89947 A29 1.89709 -0.00013 0.00028 -0.00073 -0.00045 1.89665 A30 1.88897 -0.00007 0.00051 -0.00147 -0.00096 1.88801 A31 1.90111 -0.00338 -0.01028 0.01068 0.00039 1.90150 A32 1.75807 -0.00014 -0.00907 0.01591 0.00684 1.76490 A33 1.95823 0.00070 -0.00518 0.01132 0.00614 1.96436 D1 -1.11889 0.00008 -0.00077 0.00244 0.00168 -1.11721 D2 1.02136 0.00062 0.00328 -0.00049 0.00278 1.02414 D3 -3.13476 -0.00062 -0.00007 0.00072 0.00065 -3.13411 D4 3.08027 0.00003 -0.00119 0.00263 0.00145 3.08172 D5 -1.06266 0.00057 0.00287 -0.00030 0.00255 -1.06011 D6 1.06440 -0.00067 -0.00049 0.00091 0.00042 1.06482 D7 0.97815 0.00009 -0.00154 0.00390 0.00236 0.98052 D8 3.11840 0.00063 0.00251 0.00097 0.00347 3.12187 D9 -1.03772 -0.00061 -0.00085 0.00218 0.00134 -1.03638 D10 1.05642 0.00026 -0.01323 -0.03402 -0.04726 1.00916 D11 -0.96857 -0.00016 -0.01618 -0.03255 -0.04874 -1.01731 D12 -3.08777 -0.00035 -0.01629 -0.03614 -0.05242 -3.14019 D13 -3.10006 0.00074 -0.00812 -0.03492 -0.04306 3.14007 D14 1.15814 0.00032 -0.01108 -0.03345 -0.04454 1.11360 D15 -0.96106 0.00013 -0.01119 -0.03704 -0.04823 -1.00929 D16 -0.98128 -0.00072 -0.01151 -0.04227 -0.05377 -1.03506 D17 -3.00627 -0.00114 -0.01447 -0.04080 -0.05525 -3.06153 D18 1.15772 -0.00133 -0.01457 -0.04438 -0.05894 1.09878 D19 2.80387 0.00040 0.01264 0.01750 0.03015 2.83402 D20 0.76925 0.00013 0.01076 0.01509 0.02586 0.79511 D21 -1.37763 0.00172 0.01287 0.02344 0.03629 -1.34134 D22 -1.11260 0.00024 -0.00607 -0.00441 -0.01047 -1.12307 D23 1.11966 -0.00025 -0.00553 -0.01282 -0.01835 1.10131 D24 -3.12502 -0.00007 -0.00784 -0.00527 -0.01310 -3.13812 D25 1.02626 -0.00010 -0.00772 -0.00774 -0.01547 1.01079 D26 -3.02467 -0.00060 -0.00719 -0.01615 -0.02334 -3.04801 D27 -0.98616 -0.00041 -0.00950 -0.00859 -0.01810 -1.00425 D28 3.05184 0.00035 -0.00513 -0.00844 -0.01358 3.03826 D29 -0.99909 -0.00015 -0.00460 -0.01686 -0.02145 -1.02054 D30 1.03942 0.00003 -0.00691 -0.00930 -0.01621 1.02321 D31 0.92597 0.00023 0.00057 0.00222 0.00279 0.92876 D32 -1.17228 0.00027 0.00075 0.00225 0.00300 -1.16929 D33 3.03071 0.00031 0.00104 0.00222 0.00326 3.03397 D34 -3.12837 -0.00024 0.00097 -0.00547 -0.00450 -3.13287 D35 1.05656 -0.00021 0.00115 -0.00545 -0.00429 1.05226 D36 -1.02364 -0.00016 0.00144 -0.00547 -0.00403 -1.02767 D37 -1.13472 -0.00013 0.00267 -0.00575 -0.00307 -1.13779 D38 3.05021 -0.00009 0.00285 -0.00572 -0.00287 3.04734 D39 0.97002 -0.00005 0.00314 -0.00575 -0.00261 0.96741 D40 1.25791 0.00011 0.00409 -0.00593 -0.00184 1.25607 D41 -0.81570 -0.00008 0.00339 -0.00520 -0.00180 -0.81750 D42 -2.87825 -0.00005 0.00261 -0.00233 0.00028 -2.87797 D43 -2.09745 0.00054 -0.02178 0.09109 0.06931 -2.02815 Item Value Threshold Converged? Maximum Force 0.003381 0.000450 NO RMS Force 0.000864 0.000300 NO Maximum Displacement 0.253840 0.001800 NO RMS Displacement 0.053516 0.001200 NO Predicted change in Energy=-1.777675D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.104273 -2.099220 1.319242 2 6 0 -2.354129 -1.495034 0.449321 3 1 0 -2.275506 -2.123200 -0.437156 4 1 0 -3.382477 -1.154160 0.544576 5 6 0 -1.403746 -0.314688 0.347074 6 1 0 -1.535288 0.339745 1.212119 7 6 0 0.043162 -0.784501 0.241153 8 1 0 0.128639 -1.433394 -0.630904 9 1 0 0.265484 -1.388592 1.124437 10 6 0 1.104048 0.299405 0.134065 11 1 0 0.990387 0.866296 -0.786260 12 6 0 1.204219 1.212851 1.333289 13 1 0 1.326783 0.637961 2.251154 14 1 0 0.300589 1.811885 1.412475 15 1 0 2.050892 1.887990 1.229565 16 8 0 -1.831967 0.398375 -0.809246 17 8 0 -1.289392 1.716102 -0.767825 18 1 0 -2.088946 2.243686 -0.705059 19 8 0 2.406559 -0.360637 0.038741 20 8 0 2.589518 -0.936362 -1.108717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088224 0.000000 3 H 1.764888 1.089319 0.000000 4 H 1.768348 1.087552 1.768678 0.000000 5 C 2.149512 1.518847 2.155388 2.158494 0.000000 6 H 2.506745 2.149133 3.055181 2.467686 1.092653 7 C 2.739021 2.509023 2.761964 3.458861 1.524955 8 H 3.038468 2.708288 2.508642 3.713174 2.134513 9 H 2.481671 2.707303 3.071621 3.701192 2.131641 10 C 4.177483 3.908757 4.197225 4.733950 2.590659 11 H 4.775389 4.276485 4.441286 4.997531 2.900180 12 C 4.681467 4.558057 5.135387 5.221359 3.179226 13 H 4.486955 4.620106 5.275179 5.319891 3.462492 14 H 4.592253 4.348667 5.053938 4.807873 2.926115 15 H 5.759451 5.608729 6.130687 6.264614 4.191074 16 O 3.292809 2.332732 2.587184 2.578232 1.424397 17 O 4.424541 3.595345 3.977689 3.787058 2.319523 18 H 4.791541 3.921854 4.379072 3.844498 2.849870 19 O 5.000995 4.911169 5.025419 5.865022 3.823036 20 O 5.410997 5.213371 5.052528 6.200447 4.295575 6 7 8 9 10 6 H 0.000000 7 C 2.167535 0.000000 8 H 3.051133 1.090345 0.000000 9 H 2.497523 1.092952 1.761238 0.000000 10 C 2.851302 1.520460 2.130538 2.129169 0.000000 11 H 3.263405 2.162856 2.460756 3.043151 1.086868 12 C 2.877828 2.555431 3.466633 2.773508 1.510814 13 H 3.059408 2.776902 3.745974 2.550051 2.155528 14 H 2.361733 2.859979 3.838854 3.213603 2.137165 15 H 3.906156 3.485705 4.264738 3.732923 2.149474 16 O 2.043862 2.453292 2.689081 3.366256 3.085419 17 O 2.423841 3.007783 3.456716 3.954418 2.923867 18 H 2.758097 3.822449 4.294659 4.699345 3.831393 19 O 4.171991 2.409621 2.605408 2.611441 1.463310 20 O 4.901914 2.886025 2.555635 3.254631 2.297443 11 12 13 14 15 11 H 0.000000 12 C 2.158313 0.000000 13 H 3.064504 1.089953 0.000000 14 H 2.490863 1.087041 1.770467 0.000000 15 H 2.496413 1.087854 1.769336 1.761479 0.000000 16 O 2.860972 3.804241 4.404674 3.388487 4.631662 17 O 2.433086 3.299400 4.137753 2.700171 3.895717 18 H 3.374328 4.007795 4.794242 3.221844 4.583399 19 O 2.047323 2.365871 2.656669 3.322967 2.569219 20 O 2.431208 3.535756 3.919404 4.375896 3.706028 16 17 18 19 20 16 O 0.000000 17 O 1.425661 0.000000 18 H 1.866029 0.959984 0.000000 19 O 4.388653 4.315490 5.248362 0.000000 20 O 4.628254 4.711446 5.671302 1.296762 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 -2.076796 -2.104951 1.345342 2 6 0 -2.336010 -1.516234 0.467588 3 1 0 -2.249768 -2.155330 -0.410326 4 1 0 -3.368856 -1.188311 0.559591 5 6 0 -1.402149 -0.324396 0.347908 6 1 0 -1.541694 0.339939 1.204107 7 6 0 0.050986 -0.775602 0.246427 8 1 0 0.144384 -1.435129 -0.616796 9 1 0 0.282683 -1.364421 1.137579 10 6 0 1.096666 0.321273 0.123072 11 1 0 0.974089 0.873892 -0.804759 12 6 0 1.185630 1.252343 1.309559 13 1 0 1.317216 0.691816 2.235027 14 1 0 0.273904 1.839877 1.381793 15 1 0 2.022770 1.937618 1.195450 16 8 0 -1.841555 0.366797 -0.817460 17 8 0 -1.317191 1.692330 -0.794803 18 1 0 -2.123883 2.209639 -0.738153 19 8 0 2.408058 -0.321975 0.034986 20 8 0 2.597591 -0.910771 -1.104746 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2258639 0.9739931 0.8643925 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 499.1141135679 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 = 499.1019517653 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.97D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r007.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 0.013631 0.005873 0.003901 Ang= 1.76 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) = -497.864914626 A.U. after 16 cycles NFock= 16 Conv=0.52D-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 0.000276828 -0.000122790 0.000421561 2 6 0.000228896 0.000495552 -0.000516073 3 1 -0.000045267 -0.000285390 -0.000392294 4 1 -0.000468799 0.000203895 0.000039378 5 6 0.000581393 0.000530584 0.000826286 6 1 -0.000045814 0.000232829 0.000718784 7 6 0.000082087 -0.000316421 -0.000029140 8 1 0.000266382 -0.000347533 -0.000413420 9 1 0.000046434 -0.000323754 0.000375654 10 6 -0.000523441 0.000435139 -0.000730214 11 1 -0.000208247 0.000204361 -0.000291891 12 6 0.000381337 -0.000371524 0.000140278 13 1 0.000131757 -0.000198760 0.000488977 14 1 -0.000308743 0.000083669 -0.000141476 15 1 0.000495273 0.000250214 -0.000030185 16 8 -0.001363106 -0.000564613 -0.001518984 17 8 0.001938911 -0.000488356 0.000043594 18 1 -0.001782279 0.000635501 0.000163051 19 8 0.000563554 0.000820652 0.003082144 20 8 -0.000247153 -0.000873255 -0.002236032 ------------------------------------------------------------------- Cartesian Forces: Max 0.003082144 RMS 0.000758616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002330724 RMS 0.000488681 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= -1.22D-04 DEPred=-1.78D-04 R= 6.84D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 8.4853D-01 5.5173D-01 Trust test= 6.84D-01 RLast= 1.84D-01 DXMaxT set to 5.52D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00321 0.00370 0.00380 0.00437 0.00492 Eigenvalues --- 0.00590 0.01394 0.03218 0.03852 0.04382 Eigenvalues --- 0.04807 0.05060 0.05323 0.05604 0.05653 Eigenvalues --- 0.05689 0.05795 0.07707 0.07923 0.08916 Eigenvalues --- 0.12666 0.15543 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16021 0.16292 0.16858 0.17659 Eigenvalues --- 0.19268 0.19742 0.22939 0.25129 0.27818 Eigenvalues --- 0.28979 0.29221 0.30095 0.31285 0.33793 Eigenvalues --- 0.34001 0.34077 0.34134 0.34189 0.34227 Eigenvalues --- 0.34290 0.34333 0.34511 0.34670 0.35567 Eigenvalues --- 0.36917 0.43276 0.53658 0.60436 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.11717211D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70005 0.29995 Iteration 1 RMS(Cart)= 0.02222661 RMS(Int)= 0.00011767 Iteration 2 RMS(Cart)= 0.00020142 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05645 0.00047 -0.00021 0.00141 0.00120 2.05765 R2 2.05851 0.00048 -0.00032 0.00153 0.00121 2.05973 R3 2.05517 0.00051 -0.00027 0.00151 0.00124 2.05641 R4 2.87021 -0.00025 -0.00097 0.00123 0.00025 2.87046 R5 2.06481 0.00071 -0.00041 0.00192 0.00151 2.06632 R6 2.88175 0.00082 -0.00027 0.00183 0.00156 2.88330 R7 2.69172 0.00122 0.00049 0.00144 0.00193 2.69365 R8 2.06045 0.00056 -0.00026 0.00157 0.00131 2.06177 R9 2.06538 0.00049 -0.00028 0.00149 0.00121 2.06659 R10 2.87325 0.00043 -0.00072 0.00177 0.00105 2.87431 R11 2.05388 0.00038 -0.00064 0.00171 0.00107 2.05496 R12 2.85502 0.00027 -0.00072 0.00156 0.00084 2.85586 R13 2.76525 0.00025 0.00028 0.00127 0.00155 2.76681 R14 2.05971 0.00053 -0.00027 0.00153 0.00126 2.06097 R15 2.05421 0.00029 -0.00031 0.00139 0.00108 2.05529 R16 2.05575 0.00054 -0.00027 0.00160 0.00132 2.05707 R17 2.69411 0.00020 0.00177 0.00046 0.00223 2.69634 R18 1.81411 0.00185 -0.00044 0.00328 0.00284 1.81695 R19 2.45053 0.00233 0.00042 0.00321 0.00363 2.45416 A1 1.88999 0.00010 0.00022 0.00015 0.00037 1.89036 A2 1.89769 0.00015 0.00017 0.00011 0.00027 1.89796 A3 1.91943 -0.00033 -0.00040 -0.00087 -0.00128 1.91816 A4 1.89681 -0.00003 0.00041 -0.00044 -0.00002 1.89678 A5 1.92644 0.00016 -0.00013 0.00108 0.00095 1.92739 A6 1.93262 -0.00003 -0.00023 -0.00004 -0.00027 1.93235 A7 1.91434 0.00013 -0.00065 0.00058 -0.00007 1.91427 A8 1.93795 -0.00025 -0.00152 0.00070 -0.00082 1.93712 A9 1.82924 -0.00089 -0.00185 -0.00180 -0.00366 1.82558 A10 1.93236 -0.00006 0.00090 0.00010 0.00100 1.93336 A11 1.88249 0.00021 0.00083 0.00175 0.00258 1.88507 A12 1.96393 0.00084 0.00216 -0.00135 0.00082 1.96475 A13 1.88944 -0.00015 0.00018 0.00067 0.00085 1.89030 A14 1.88300 -0.00013 -0.00079 0.00086 0.00006 1.88306 A15 2.03454 0.00066 0.00145 -0.00173 -0.00028 2.03425 A16 1.87705 0.00006 -0.00010 -0.00023 -0.00034 1.87671 A17 1.88938 -0.00017 0.00028 -0.00049 -0.00020 1.88918 A18 1.88495 -0.00030 -0.00112 0.00101 -0.00012 1.88483 A19 1.93745 -0.00016 0.00068 -0.00028 0.00040 1.93786 A20 2.00575 0.00044 0.00036 0.00031 0.00067 2.00642 A21 1.87979 -0.00019 -0.00115 -0.00049 -0.00163 1.87816 A22 1.94305 0.00006 0.00105 0.00028 0.00133 1.94438 A23 1.84750 0.00025 -0.00041 0.00206 0.00165 1.84915 A24 1.83942 -0.00045 -0.00080 -0.00183 -0.00263 1.83679 A25 1.93585 0.00018 -0.00015 0.00105 0.00090 1.93675 A26 1.91334 -0.00028 -0.00013 -0.00100 -0.00113 1.91221 A27 1.92959 -0.00004 -0.00032 0.00015 -0.00016 1.92943 A28 1.89947 0.00007 0.00019 0.00011 0.00030 1.89978 A29 1.89665 -0.00009 0.00013 -0.00047 -0.00034 1.89631 A30 1.88801 0.00015 0.00029 0.00015 0.00043 1.88845 A31 1.90150 -0.00025 -0.00012 -0.00343 -0.00355 1.89795 A32 1.76490 -0.00082 -0.00205 -0.00264 -0.00469 1.76021 A33 1.96436 -0.00152 -0.00184 -0.00217 -0.00401 1.96035 D1 -1.11721 0.00001 -0.00050 -0.00055 -0.00105 -1.11826 D2 1.02414 -0.00015 -0.00083 0.00045 -0.00039 1.02376 D3 -3.13411 0.00017 -0.00019 -0.00190 -0.00210 -3.13621 D4 3.08172 0.00000 -0.00043 -0.00086 -0.00130 3.08043 D5 -1.06011 -0.00016 -0.00077 0.00013 -0.00063 -1.06074 D6 1.06482 0.00016 -0.00013 -0.00222 -0.00234 1.06248 D7 0.98052 -0.00005 -0.00071 -0.00100 -0.00171 0.97881 D8 3.12187 -0.00020 -0.00104 -0.00001 -0.00105 3.12082 D9 -1.03638 0.00012 -0.00040 -0.00236 -0.00276 -1.03914 D10 1.00916 -0.00015 0.01417 0.00741 0.02159 1.03075 D11 -1.01731 -0.00008 0.01462 0.00688 0.02150 -0.99580 D12 -3.14019 -0.00003 0.01572 0.00608 0.02180 -3.11839 D13 3.14007 -0.00020 0.01292 0.00870 0.02162 -3.12150 D14 1.11360 -0.00012 0.01336 0.00817 0.02154 1.13513 D15 -1.00929 -0.00008 0.01447 0.00737 0.02183 -0.98745 D16 -1.03506 0.00060 0.01613 0.01009 0.02621 -1.00884 D17 -3.06153 0.00068 0.01657 0.00956 0.02613 -3.03539 D18 1.09878 0.00072 0.01768 0.00875 0.02643 1.12521 D19 2.83402 -0.00017 -0.00904 0.00446 -0.00458 2.82944 D20 0.79511 0.00002 -0.00776 0.00388 -0.00387 0.79124 D21 -1.34134 -0.00059 -0.01089 0.00341 -0.00747 -1.34881 D22 -1.12307 0.00001 0.00314 0.01053 0.01367 -1.10940 D23 1.10131 0.00032 0.00550 0.01093 0.01644 1.11775 D24 -3.13812 -0.00010 0.00393 0.00850 0.01243 -3.12569 D25 1.01079 0.00015 0.00464 0.00980 0.01444 1.02523 D26 -3.04801 0.00046 0.00700 0.01020 0.01720 -3.03081 D27 -1.00425 0.00003 0.00543 0.00776 0.01319 -0.99106 D28 3.03826 -0.00003 0.00407 0.00980 0.01387 3.05213 D29 -1.02054 0.00028 0.00644 0.01021 0.01664 -1.00390 D30 1.02321 -0.00014 0.00486 0.00777 0.01263 1.03584 D31 0.92876 -0.00016 -0.00084 -0.00235 -0.00319 0.92557 D32 -1.16929 -0.00019 -0.00090 -0.00251 -0.00340 -1.17269 D33 3.03397 -0.00017 -0.00098 -0.00215 -0.00313 3.03084 D34 -3.13287 0.00004 0.00135 -0.00223 -0.00089 -3.13376 D35 1.05226 0.00002 0.00129 -0.00239 -0.00110 1.05117 D36 -1.02767 0.00003 0.00121 -0.00203 -0.00082 -1.02849 D37 -1.13779 0.00012 0.00092 -0.00069 0.00023 -1.13756 D38 3.04734 0.00010 0.00086 -0.00084 0.00002 3.04736 D39 0.96741 0.00011 0.00078 -0.00049 0.00029 0.96771 D40 1.25607 -0.00013 0.00055 -0.00229 -0.00174 1.25433 D41 -0.81750 0.00002 0.00054 -0.00279 -0.00225 -0.81975 D42 -2.87797 0.00004 -0.00008 -0.00321 -0.00329 -2.88126 D43 -2.02815 0.00009 -0.02079 0.04443 0.02364 -2.00451 Item Value Threshold Converged? Maximum Force 0.002331 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.078785 0.001800 NO RMS Displacement 0.022198 0.001200 NO Predicted change in Energy=-5.375170D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.099230 -2.078947 1.338589 2 6 0 -2.353000 -1.489118 0.459203 3 1 0 -2.275715 -2.131500 -0.417943 4 1 0 -3.382260 -1.148191 0.551881 5 6 0 -1.404900 -0.308648 0.337120 6 1 0 -1.536949 0.359688 1.192413 7 6 0 0.043117 -0.778828 0.236240 8 1 0 0.133738 -1.424023 -0.638905 9 1 0 0.260893 -1.387620 1.118224 10 6 0 1.105090 0.305825 0.140136 11 1 0 0.988134 0.886805 -0.771621 12 6 0 1.215082 1.199918 1.353561 13 1 0 1.340002 0.610466 2.262623 14 1 0 0.313496 1.801198 1.445772 15 1 0 2.064542 1.873605 1.256022 16 8 0 -1.838883 0.381238 -0.832295 17 8 0 -1.303861 1.703776 -0.809517 18 1 0 -2.109129 2.223533 -0.733002 19 8 0 2.406222 -0.356602 0.030948 20 8 0 2.578164 -0.918066 -1.127403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088860 0.000000 3 H 1.766158 1.089960 0.000000 4 H 1.769571 1.088208 1.769716 0.000000 5 C 2.149184 1.518982 2.156671 2.158913 0.000000 6 H 2.506884 2.149795 3.056966 2.467621 1.093451 7 C 2.737724 2.509103 2.763088 3.459662 1.525778 8 H 3.053777 2.719180 2.520874 3.722404 2.136374 9 H 2.469145 2.697600 3.057375 3.694676 2.132878 10 C 4.170262 3.909220 4.204978 4.734976 2.591607 11 H 4.772891 4.280550 4.459592 4.999320 2.895691 12 C 4.662172 4.556534 5.140256 5.224161 3.189550 13 H 4.462634 4.615067 5.270410 5.321586 3.476611 14 H 4.570367 4.348528 5.063947 4.812125 2.938272 15 H 5.741645 5.608699 6.138474 6.268550 4.200433 16 O 3.291356 2.330347 2.583866 2.576258 1.425418 17 O 4.422212 3.592341 3.975824 3.782441 2.318369 18 H 4.775240 3.906994 4.369591 3.826265 2.837788 19 O 4.997549 4.910824 5.027156 5.865536 3.823702 20 O 5.413574 5.211506 5.053305 6.196741 4.287309 6 7 8 9 10 6 H 0.000000 7 C 2.169583 0.000000 8 H 3.053939 1.091039 0.000000 9 H 2.508151 1.093595 1.762099 0.000000 10 C 2.844390 1.521017 2.131385 2.130041 0.000000 11 H 3.242117 2.164064 2.467293 3.045226 1.087436 12 C 2.881949 2.556824 3.467606 2.767890 1.511258 13 H 3.079787 2.778180 3.743406 2.542926 2.157068 14 H 2.359298 2.862273 3.844508 3.206027 2.137159 15 H 3.907266 3.487337 4.265338 3.729306 2.150276 16 O 2.047210 2.455492 2.680970 3.367854 3.101336 17 O 2.422524 3.011856 3.446582 3.965017 2.942643 18 H 2.740170 3.819131 4.282986 4.699411 3.843329 19 O 4.172610 2.409292 2.598514 2.616793 1.464131 20 O 4.893706 2.881905 2.543589 3.260838 2.296631 11 12 13 14 15 11 H 0.000000 12 C 2.160079 0.000000 13 H 3.067053 1.090621 0.000000 14 H 2.491602 1.087611 1.771666 0.000000 15 H 2.498752 1.088554 1.770233 1.762785 0.000000 16 O 2.872508 3.843814 4.442564 3.440729 4.671719 17 O 2.433540 3.358251 4.198021 2.776988 3.954925 18 H 3.373628 4.056096 4.844818 3.285504 4.636615 19 O 2.049671 2.364504 2.655640 3.322248 2.567368 20 O 2.431530 3.535397 3.919405 4.375426 3.706474 16 17 18 19 20 16 O 0.000000 17 O 1.426841 0.000000 18 H 1.864656 0.961487 0.000000 19 O 4.394373 4.326229 5.256340 0.000000 20 O 4.613631 4.695235 5.656493 1.298684 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 -2.070891 -2.092324 1.357496 2 6 0 -2.335768 -1.507241 0.478215 3 1 0 -2.256914 -2.150890 -0.397861 4 1 0 -3.367934 -1.176694 0.576034 5 6 0 -1.400590 -0.317380 0.347912 6 1 0 -1.534597 0.351607 1.202391 7 6 0 0.051588 -0.772886 0.239776 8 1 0 0.143818 -1.419206 -0.634369 9 1 0 0.280684 -1.377295 1.121907 10 6 0 1.101767 0.322396 0.135018 11 1 0 0.973600 0.899961 -0.777402 12 6 0 1.209518 1.220473 1.345699 13 1 0 1.345720 0.634513 2.255398 14 1 0 0.302333 1.812669 1.441708 15 1 0 2.051422 1.902624 1.241690 16 8 0 -1.848364 0.365209 -0.820586 17 8 0 -1.326865 1.693229 -0.803979 18 1 0 -2.136989 2.204859 -0.724033 19 8 0 2.409003 -0.326876 0.019870 20 8 0 2.580059 -0.889311 -1.138140 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2179395 0.9674466 0.8671383 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 498.6024266785 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 = 498.5902884719 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.99D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r007.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004530 -0.002210 0.000794 Ang= -0.58 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) = -497.864956872 A.U. after 15 cycles NFock= 15 Conv=0.55D-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 0.000013916 -0.000029002 0.000070727 2 6 0.000084033 0.000039048 0.000001744 3 1 -0.000001073 -0.000003657 -0.000041168 4 1 -0.000063163 0.000031702 -0.000014889 5 6 0.000105480 -0.000344391 0.000139489 6 1 -0.000020377 0.000047937 0.000101405 7 6 -0.000011597 -0.000046934 0.000085543 8 1 0.000020737 0.000012342 -0.000060079 9 1 -0.000006397 -0.000032606 0.000047460 10 6 -0.000039485 -0.000035713 -0.000363013 11 1 -0.000034598 -0.000003020 0.000069813 12 6 0.000049150 -0.000135621 -0.000036283 13 1 -0.000014240 -0.000001326 0.000036161 14 1 -0.000173307 0.000088375 -0.000036144 15 1 0.000047562 0.000028937 -0.000019568 16 8 0.000100056 0.000196663 -0.000103376 17 8 0.000061478 -0.000223035 -0.000051158 18 1 -0.000209550 0.000379354 -0.000017677 19 8 0.000098629 0.000306791 0.000834198 20 8 -0.000007255 -0.000275842 -0.000643186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834198 RMS 0.000182625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000692745 RMS 0.000118561 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= -4.22D-05 DEPred=-5.38D-05 R= 7.86D-01 TightC=F SS= 1.41D+00 RLast= 8.76D-02 DXNew= 9.2790D-01 2.6280D-01 Trust test= 7.86D-01 RLast= 8.76D-02 DXMaxT set to 5.52D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00321 0.00370 0.00425 0.00491 0.00577 Eigenvalues --- 0.00589 0.01397 0.03221 0.03860 0.04389 Eigenvalues --- 0.04808 0.05061 0.05374 0.05611 0.05655 Eigenvalues --- 0.05691 0.05799 0.07716 0.07946 0.08910 Eigenvalues --- 0.12666 0.15598 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16061 0.16366 0.16835 0.17616 Eigenvalues --- 0.19311 0.19767 0.23280 0.24629 0.28112 Eigenvalues --- 0.29209 0.29710 0.30361 0.31607 0.33388 Eigenvalues --- 0.33806 0.34053 0.34080 0.34150 0.34193 Eigenvalues --- 0.34232 0.34294 0.34522 0.34646 0.35250 Eigenvalues --- 0.37693 0.43689 0.50889 0.58028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.95586661D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86864 0.12285 0.00851 Iteration 1 RMS(Cart)= 0.00928488 RMS(Int)= 0.00002319 Iteration 2 RMS(Cart)= 0.00003875 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05765 0.00008 -0.00016 0.00060 0.00043 2.05808 R2 2.05973 0.00004 -0.00017 0.00052 0.00035 2.06007 R3 2.05641 0.00007 -0.00017 0.00061 0.00043 2.05685 R4 2.87046 -0.00005 -0.00006 -0.00002 -0.00008 2.87038 R5 2.06632 0.00011 -0.00021 0.00083 0.00062 2.06695 R6 2.88330 -0.00003 -0.00021 0.00063 0.00042 2.88372 R7 2.69365 0.00032 -0.00024 0.00139 0.00115 2.69480 R8 2.06177 0.00004 -0.00018 0.00057 0.00039 2.06215 R9 2.06659 0.00005 -0.00017 0.00056 0.00040 2.06699 R10 2.87431 -0.00006 -0.00016 0.00035 0.00019 2.87449 R11 2.05496 -0.00006 -0.00016 0.00026 0.00010 2.05505 R12 2.85586 -0.00006 -0.00013 0.00023 0.00010 2.85596 R13 2.76681 0.00005 -0.00020 0.00051 0.00032 2.76712 R14 2.06097 0.00003 -0.00017 0.00053 0.00035 2.06133 R15 2.05529 0.00019 -0.00015 0.00079 0.00064 2.05592 R16 2.05707 0.00006 -0.00018 0.00060 0.00042 2.05749 R17 2.69634 0.00009 -0.00024 0.00057 0.00033 2.69667 R18 1.81695 0.00038 -0.00039 0.00159 0.00120 1.81815 R19 2.45416 0.00069 -0.00047 0.00202 0.00156 2.45571 A1 1.89036 0.00002 -0.00004 0.00028 0.00024 1.89060 A2 1.89796 0.00001 -0.00003 0.00016 0.00013 1.89810 A3 1.91816 0.00000 0.00016 -0.00034 -0.00018 1.91798 A4 1.89678 0.00000 0.00001 -0.00015 -0.00013 1.89665 A5 1.92739 -0.00002 -0.00013 0.00021 0.00008 1.92747 A6 1.93235 -0.00002 0.00003 -0.00016 -0.00013 1.93222 A7 1.91427 -0.00001 -0.00001 -0.00029 -0.00030 1.91398 A8 1.93712 -0.00001 0.00007 -0.00026 -0.00020 1.93693 A9 1.82558 0.00004 0.00043 -0.00091 -0.00048 1.82510 A10 1.93336 0.00000 -0.00011 0.00014 0.00003 1.93339 A11 1.88507 -0.00003 -0.00032 0.00055 0.00023 1.88530 A12 1.96475 0.00001 -0.00005 0.00072 0.00068 1.96543 A13 1.89030 0.00015 -0.00011 0.00089 0.00079 1.89108 A14 1.88306 -0.00001 -0.00003 -0.00031 -0.00034 1.88272 A15 2.03425 -0.00024 0.00008 -0.00071 -0.00063 2.03362 A16 1.87671 -0.00002 0.00004 0.00014 0.00019 1.87690 A17 1.88918 -0.00001 0.00003 -0.00042 -0.00038 1.88880 A18 1.88483 0.00014 -0.00002 0.00046 0.00044 1.88527 A19 1.93786 0.00003 -0.00003 0.00010 0.00006 1.93792 A20 2.00642 -0.00011 -0.00008 -0.00040 -0.00048 2.00594 A21 1.87816 0.00007 0.00018 0.00003 0.00021 1.87837 A22 1.94438 -0.00001 -0.00015 -0.00018 -0.00033 1.94405 A23 1.84915 0.00002 -0.00023 0.00139 0.00117 1.85032 A24 1.83679 0.00001 0.00032 -0.00081 -0.00049 1.83631 A25 1.93675 0.00004 -0.00012 0.00060 0.00047 1.93722 A26 1.91221 -0.00009 0.00015 -0.00086 -0.00071 1.91150 A27 1.92943 -0.00001 0.00001 -0.00007 -0.00006 1.92937 A28 1.89978 0.00002 -0.00003 0.00016 0.00012 1.89990 A29 1.89631 0.00000 0.00005 -0.00001 0.00004 1.89635 A30 1.88845 0.00003 -0.00005 0.00018 0.00014 1.88858 A31 1.89795 0.00027 0.00046 0.00037 0.00083 1.89878 A32 1.76021 0.00037 0.00056 0.00089 0.00145 1.76166 A33 1.96035 -0.00026 0.00047 -0.00193 -0.00146 1.95889 D1 -1.11826 0.00000 0.00012 0.00032 0.00044 -1.11782 D2 1.02376 -0.00001 0.00003 0.00012 0.00014 1.02390 D3 -3.13621 0.00002 0.00027 0.00029 0.00056 -3.13565 D4 3.08043 -0.00001 0.00016 0.00005 0.00021 3.08064 D5 -1.06074 -0.00002 0.00006 -0.00015 -0.00009 -1.06083 D6 1.06248 0.00001 0.00030 0.00002 0.00032 1.06280 D7 0.97881 0.00001 0.00020 0.00020 0.00041 0.97922 D8 3.12082 0.00000 0.00011 0.00000 0.00011 3.12093 D9 -1.03914 0.00003 0.00035 0.00017 0.00052 -1.03862 D10 1.03075 0.00002 -0.00243 -0.00316 -0.00559 1.02516 D11 -0.99580 -0.00003 -0.00241 -0.00363 -0.00604 -1.00184 D12 -3.11839 -0.00005 -0.00242 -0.00350 -0.00592 -3.12431 D13 -3.12150 0.00001 -0.00247 -0.00361 -0.00609 -3.12759 D14 1.13513 -0.00004 -0.00245 -0.00408 -0.00653 1.12860 D15 -0.98745 -0.00006 -0.00246 -0.00395 -0.00641 -0.99386 D16 -1.00884 -0.00003 -0.00299 -0.00231 -0.00530 -1.01414 D17 -3.03539 -0.00008 -0.00296 -0.00278 -0.00574 -3.04114 D18 1.12521 -0.00010 -0.00297 -0.00265 -0.00562 1.11959 D19 2.82944 -0.00003 0.00035 -0.00389 -0.00354 2.82590 D20 0.79124 -0.00003 0.00029 -0.00336 -0.00307 0.78816 D21 -1.34881 0.00000 0.00067 -0.00439 -0.00371 -1.35252 D22 -1.10940 -0.00003 -0.00171 -0.00745 -0.00916 -1.11856 D23 1.11775 -0.00011 -0.00200 -0.00796 -0.00996 1.10779 D24 -3.12569 -0.00011 -0.00152 -0.00919 -0.01071 -3.13640 D25 1.02523 -0.00001 -0.00176 -0.00711 -0.00887 1.01636 D26 -3.03081 -0.00009 -0.00206 -0.00761 -0.00967 -3.04048 D27 -0.99106 -0.00009 -0.00158 -0.00884 -0.01042 -1.00148 D28 3.05213 0.00003 -0.00171 -0.00691 -0.00862 3.04351 D29 -1.00390 -0.00004 -0.00200 -0.00742 -0.00942 -1.01333 D30 1.03584 -0.00005 -0.00152 -0.00865 -0.01017 1.02567 D31 0.92557 0.00001 0.00040 -0.00176 -0.00137 0.92420 D32 -1.17269 0.00002 0.00042 -0.00178 -0.00136 -1.17405 D33 3.03084 0.00004 0.00038 -0.00143 -0.00105 3.02979 D34 -3.13376 -0.00004 0.00015 -0.00213 -0.00198 -3.13574 D35 1.05117 -0.00004 0.00018 -0.00215 -0.00197 1.04920 D36 -1.02849 -0.00002 0.00014 -0.00180 -0.00166 -1.03014 D37 -1.13756 -0.00002 0.00000 -0.00103 -0.00103 -1.13859 D38 3.04736 -0.00001 0.00002 -0.00105 -0.00102 3.04634 D39 0.96771 0.00000 -0.00002 -0.00069 -0.00071 0.96700 D40 1.25433 0.00005 0.00024 -0.00136 -0.00111 1.25321 D41 -0.81975 -0.00003 0.00031 -0.00221 -0.00190 -0.82165 D42 -2.88126 -0.00004 0.00043 -0.00226 -0.00183 -2.88310 D43 -2.00451 -0.00008 -0.00369 -0.00561 -0.00931 -2.01382 Item Value Threshold Converged? Maximum Force 0.000693 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.032333 0.001800 NO RMS Displacement 0.009288 0.001200 NO Predicted change in Energy=-6.192998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.098352 -2.085409 1.331880 2 6 0 -2.352281 -1.489891 0.456099 3 1 0 -2.276684 -2.127011 -0.425250 4 1 0 -3.381220 -1.148074 0.551721 5 6 0 -1.402853 -0.309888 0.340510 6 1 0 -1.533365 0.353126 1.200590 7 6 0 0.044607 -0.781573 0.235408 8 1 0 0.133109 -1.426312 -0.640545 9 1 0 0.263880 -1.391065 1.116797 10 6 0 1.106820 0.302785 0.137093 11 1 0 0.993285 0.878547 -0.778459 12 6 0 1.210770 1.204221 1.345674 13 1 0 1.330332 0.620579 2.259418 14 1 0 0.308538 1.806483 1.428663 15 1 0 2.061211 1.877079 1.248475 16 8 0 -1.838053 0.387943 -0.824470 17 8 0 -1.306014 1.711695 -0.792986 18 1 0 -2.112801 2.231019 -0.721745 19 8 0 2.408937 -0.359788 0.038806 20 8 0 2.584689 -0.929959 -1.115635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089088 0.000000 3 H 1.766646 1.090144 0.000000 4 H 1.770027 1.088438 1.769969 0.000000 5 C 2.149188 1.518941 2.156828 2.158958 0.000000 6 H 2.506571 2.149791 3.057280 2.467630 1.093782 7 C 2.737611 2.509082 2.763163 3.459865 1.526000 8 H 3.050293 2.717321 2.518816 3.721481 2.137300 9 H 2.471541 2.700109 3.061698 3.696635 2.132971 10 C 4.171824 3.909071 4.203361 4.734914 2.591372 11 H 4.774598 4.280940 4.455428 5.001286 2.899301 12 C 4.666063 4.554659 5.137667 5.220156 3.183381 13 H 4.465263 4.611690 5.269465 5.314422 3.466739 14 H 4.577042 4.346484 5.058928 4.807572 2.931205 15 H 5.745453 5.607429 6.136076 6.265546 4.196066 16 O 3.291667 2.330354 2.583945 2.575774 1.426024 17 O 4.422766 3.592359 3.976569 3.780608 2.319696 18 H 4.780077 3.910223 4.371178 3.827384 2.844050 19 O 4.996544 4.911259 5.029261 5.866037 3.824037 20 O 5.408906 5.211291 5.053961 6.198364 4.290145 6 7 8 9 10 6 H 0.000000 7 C 2.170049 0.000000 8 H 3.055047 1.091244 0.000000 9 H 2.505856 1.093804 1.762553 0.000000 10 C 2.846777 1.521116 2.131340 2.130609 0.000000 11 H 3.252178 2.164236 2.464001 3.045516 1.087488 12 C 2.876750 2.556561 3.467870 2.772092 1.511311 13 H 3.064867 2.777721 3.746050 2.547472 2.157594 14 H 2.357302 2.862089 3.842312 3.213031 2.136940 15 H 3.904575 3.487323 4.265954 3.732091 2.150449 16 O 2.048149 2.456730 2.685299 3.369201 3.099054 17 O 2.423168 3.016315 3.455633 3.967235 2.944799 18 H 2.749109 3.827044 4.292642 4.706202 3.849890 19 O 4.171298 2.409690 2.603533 2.612827 1.464298 20 O 4.895874 2.880860 2.546041 3.253080 2.296320 11 12 13 14 15 11 H 0.000000 12 C 2.159932 0.000000 13 H 3.067385 1.090808 0.000000 14 H 2.490247 1.087947 1.772170 0.000000 15 H 2.499199 1.088777 1.770589 1.763325 0.000000 16 O 2.873897 3.830295 4.427545 3.420046 4.660353 17 O 2.445632 3.341496 4.178280 2.747996 3.941207 18 H 3.388239 4.046562 4.830736 3.266093 4.629192 19 O 2.050723 2.364240 2.656243 3.322063 2.566668 20 O 2.432479 3.535594 3.920277 4.375207 3.707089 16 17 18 19 20 16 O 0.000000 17 O 1.427017 0.000000 18 H 1.866271 0.962122 0.000000 19 O 4.397871 4.334025 5.266577 0.000000 20 O 4.624100 4.713810 5.675681 1.299507 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 -2.063128 -2.101049 1.355311 2 6 0 -2.330116 -1.515107 0.476958 3 1 0 -2.249992 -2.156980 -0.400535 4 1 0 -3.363332 -1.187391 0.575764 5 6 0 -1.398298 -0.322463 0.348513 6 1 0 -1.533813 0.344373 1.204856 7 6 0 0.055202 -0.774117 0.238871 8 1 0 0.148367 -1.423387 -0.633244 9 1 0 0.287766 -1.374488 1.123108 10 6 0 1.101251 0.324621 0.127736 11 1 0 0.974717 0.892548 -0.791001 12 6 0 1.198571 1.235537 1.329743 13 1 0 1.331234 0.659806 2.246692 14 1 0 0.288251 1.825392 1.413516 15 1 0 2.038771 1.919809 1.223576 16 8 0 -1.849506 0.361249 -0.818747 17 8 0 -1.336321 1.692648 -0.798864 18 1 0 -2.150081 2.200860 -0.726794 19 8 0 2.412193 -0.319926 0.026944 20 8 0 2.590081 -0.895260 -1.124605 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2209971 0.9686494 0.8645854 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 498.5586177140 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 = 498.5464690861 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.00D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r007.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001912 0.000445 -0.001563 Ang= 0.29 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) = -497.864962341 A.U. after 15 cycles NFock= 15 Conv=0.26D-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 -0.000029378 0.000020473 -0.000061116 2 6 -0.000018715 -0.000048211 0.000039606 3 1 -0.000000867 0.000055106 0.000070286 4 1 0.000081552 -0.000023520 -0.000002173 5 6 -0.000019120 -0.000116815 0.000070707 6 1 0.000032664 -0.000042274 -0.000155191 7 6 -0.000054727 0.000008620 -0.000074058 8 1 -0.000025473 0.000039444 0.000087309 9 1 -0.000016093 0.000080626 -0.000066233 10 6 0.000024000 -0.000041329 0.000198270 11 1 0.000026175 -0.000039146 0.000036932 12 6 -0.000047528 0.000099758 0.000086904 13 1 -0.000010778 0.000034203 -0.000083665 14 1 0.000091398 -0.000029207 -0.000022627 15 1 -0.000055225 -0.000067849 0.000002264 16 8 0.000113860 0.000190813 0.000065702 17 8 -0.000193978 0.000012376 -0.000013542 18 1 0.000222371 -0.000181417 -0.000021535 19 8 -0.000187835 0.000087517 -0.000134103 20 8 0.000067695 -0.000039168 -0.000023739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222371 RMS 0.000084913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284214 RMS 0.000066911 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.47D-06 DEPred=-6.19D-06 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 3.65D-02 DXNew= 9.2790D-01 1.0937D-01 Trust test= 8.83D-01 RLast= 3.65D-02 DXMaxT set to 5.52D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00324 0.00370 0.00432 0.00484 0.00587 Eigenvalues --- 0.00683 0.01448 0.03226 0.03890 0.04396 Eigenvalues --- 0.04797 0.05161 0.05444 0.05616 0.05661 Eigenvalues --- 0.05692 0.05798 0.07789 0.07933 0.08906 Eigenvalues --- 0.12814 0.15444 0.15980 0.16000 0.16000 Eigenvalues --- 0.16004 0.16044 0.16367 0.16842 0.17923 Eigenvalues --- 0.19291 0.19768 0.22458 0.25637 0.28067 Eigenvalues --- 0.29219 0.29662 0.30325 0.32099 0.33798 Eigenvalues --- 0.34018 0.34073 0.34094 0.34168 0.34230 Eigenvalues --- 0.34290 0.34422 0.34597 0.34726 0.35458 Eigenvalues --- 0.37387 0.44843 0.51321 0.56490 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.05620759D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69598 0.27012 0.04604 -0.01213 Iteration 1 RMS(Cart)= 0.00300655 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05808 -0.00007 -0.00016 0.00001 -0.00015 2.05792 R2 2.06007 -0.00009 -0.00013 -0.00007 -0.00021 2.05987 R3 2.05685 -0.00009 -0.00016 -0.00003 -0.00019 2.05666 R4 2.87038 -0.00002 0.00005 -0.00020 -0.00014 2.87024 R5 2.06695 -0.00015 -0.00022 -0.00009 -0.00031 2.06663 R6 2.88372 -0.00022 -0.00017 -0.00037 -0.00054 2.88318 R7 2.69480 -0.00006 -0.00043 0.00038 -0.00005 2.69474 R8 2.06215 -0.00009 -0.00015 -0.00006 -0.00021 2.06194 R9 2.06699 -0.00010 -0.00015 -0.00008 -0.00023 2.06676 R10 2.87449 -0.00006 -0.00006 -0.00015 -0.00021 2.87428 R11 2.05505 -0.00005 -0.00004 -0.00013 -0.00017 2.05489 R12 2.85596 0.00001 -0.00003 -0.00002 -0.00005 2.85592 R13 2.76712 -0.00012 -0.00016 -0.00015 -0.00031 2.76681 R14 2.06133 -0.00009 -0.00014 -0.00007 -0.00021 2.06112 R15 2.05592 -0.00009 -0.00022 0.00002 -0.00020 2.05573 R16 2.05749 -0.00009 -0.00016 -0.00004 -0.00020 2.05729 R17 2.69667 -0.00015 -0.00025 -0.00011 -0.00036 2.69631 R18 1.81815 -0.00028 -0.00044 0.00006 -0.00039 1.81776 R19 2.45571 0.00005 -0.00061 0.00066 0.00004 2.45576 A1 1.89060 -0.00001 -0.00009 0.00007 -0.00002 1.89058 A2 1.89810 -0.00001 -0.00006 0.00006 0.00000 1.89810 A3 1.91798 0.00004 0.00011 0.00005 0.00016 1.91814 A4 1.89665 0.00001 0.00002 -0.00001 0.00001 1.89667 A5 1.92747 -0.00002 -0.00005 -0.00007 -0.00012 1.92735 A6 1.93222 -0.00001 0.00006 -0.00009 -0.00004 1.93219 A7 1.91398 -0.00001 0.00012 0.00015 0.00027 1.91424 A8 1.93693 0.00007 0.00015 0.00014 0.00029 1.93722 A9 1.82510 0.00010 0.00034 0.00015 0.00049 1.82559 A10 1.93339 -0.00001 -0.00008 -0.00012 -0.00020 1.93320 A11 1.88530 0.00000 -0.00019 -0.00008 -0.00027 1.88503 A12 1.96543 -0.00015 -0.00032 -0.00022 -0.00054 1.96489 A13 1.89108 0.00000 -0.00028 0.00019 -0.00008 1.89100 A14 1.88272 0.00006 0.00013 0.00001 0.00015 1.88286 A15 2.03362 -0.00012 0.00014 -0.00046 -0.00032 2.03330 A16 1.87690 -0.00001 -0.00004 0.00016 0.00012 1.87702 A17 1.88880 0.00007 0.00011 0.00013 0.00024 1.88903 A18 1.88527 0.00001 -0.00008 0.00001 -0.00007 1.88520 A19 1.93792 0.00000 -0.00006 -0.00002 -0.00008 1.93784 A20 2.00594 0.00002 0.00011 0.00010 0.00021 2.00615 A21 1.87837 -0.00001 0.00004 0.00004 0.00008 1.87845 A22 1.94405 -0.00001 0.00001 -0.00006 -0.00005 1.94400 A23 1.85032 -0.00004 -0.00039 -0.00016 -0.00056 1.84976 A24 1.83631 0.00005 0.00027 0.00008 0.00035 1.83666 A25 1.93722 -0.00002 -0.00017 0.00008 -0.00009 1.93714 A26 1.91150 0.00002 0.00026 -0.00021 0.00005 1.91155 A27 1.92937 -0.00002 0.00004 -0.00017 -0.00013 1.92924 A28 1.89990 0.00002 -0.00006 0.00021 0.00015 1.90005 A29 1.89635 0.00001 0.00000 0.00001 0.00001 1.89635 A30 1.88858 0.00000 -0.00007 0.00008 0.00001 1.88860 A31 1.89878 -0.00003 -0.00013 0.00031 0.00018 1.89896 A32 1.76166 -0.00006 -0.00020 0.00018 -0.00002 1.76164 A33 1.95889 0.00016 0.00065 -0.00033 0.00033 1.95922 D1 -1.11782 0.00000 -0.00008 -0.00044 -0.00052 -1.11833 D2 1.02390 0.00003 0.00000 -0.00039 -0.00039 1.02351 D3 -3.13565 -0.00005 -0.00009 -0.00049 -0.00058 -3.13623 D4 3.08064 0.00000 0.00000 -0.00052 -0.00052 3.08012 D5 -1.06083 0.00003 0.00008 -0.00047 -0.00039 -1.06122 D6 1.06280 -0.00005 -0.00001 -0.00057 -0.00058 1.06222 D7 0.97922 0.00001 -0.00004 -0.00040 -0.00044 0.97878 D8 3.12093 0.00004 0.00004 -0.00035 -0.00031 3.12063 D9 -1.03862 -0.00004 -0.00005 -0.00045 -0.00050 -1.03911 D10 1.02516 0.00002 0.00040 0.00048 0.00088 1.02603 D11 -1.00184 0.00001 0.00052 0.00018 0.00070 -1.00114 D12 -3.12431 0.00003 0.00042 0.00048 0.00090 -3.12341 D13 -3.12759 0.00005 0.00059 0.00069 0.00128 -3.12630 D14 1.12860 0.00004 0.00072 0.00039 0.00111 1.12970 D15 -0.99386 0.00006 0.00062 0.00068 0.00130 -0.99256 D16 -1.01414 -0.00005 0.00007 0.00034 0.00041 -1.01372 D17 -3.04114 -0.00007 0.00019 0.00005 0.00024 -3.04090 D18 1.11959 -0.00005 0.00010 0.00034 0.00044 1.12002 D19 2.82590 0.00005 0.00160 0.00099 0.00259 2.82849 D20 0.78816 0.00001 0.00138 0.00078 0.00216 0.79033 D21 -1.35252 0.00012 0.00182 0.00114 0.00296 -1.34956 D22 -1.11856 0.00001 0.00219 0.00072 0.00292 -1.11565 D23 1.10779 0.00001 0.00225 0.00071 0.00296 1.11075 D24 -3.13640 0.00007 0.00268 0.00091 0.00358 -3.13282 D25 1.01636 -0.00002 0.00202 0.00075 0.00277 1.01913 D26 -3.04048 -0.00002 0.00207 0.00074 0.00282 -3.03766 D27 -1.00148 0.00004 0.00250 0.00094 0.00344 -0.99805 D28 3.04351 0.00001 0.00199 0.00102 0.00300 3.04651 D29 -1.01333 0.00001 0.00204 0.00100 0.00304 -1.01028 D30 1.02567 0.00007 0.00247 0.00120 0.00367 1.02934 D31 0.92420 0.00001 0.00056 -0.00171 -0.00116 0.92305 D32 -1.17405 -0.00001 0.00057 -0.00189 -0.00132 -1.17537 D33 3.02979 -0.00001 0.00046 -0.00176 -0.00129 3.02850 D34 -3.13574 0.00001 0.00058 -0.00171 -0.00113 -3.13686 D35 1.04920 0.00000 0.00058 -0.00188 -0.00130 1.04790 D36 -1.03014 0.00000 0.00048 -0.00175 -0.00126 -1.03141 D37 -1.13859 -0.00002 0.00027 -0.00188 -0.00161 -1.14020 D38 3.04634 -0.00003 0.00028 -0.00205 -0.00178 3.04456 D39 0.96700 -0.00003 0.00017 -0.00192 -0.00174 0.96525 D40 1.25321 -0.00002 0.00037 -0.00023 0.00015 1.25336 D41 -0.82165 0.00001 0.00063 -0.00014 0.00049 -0.82116 D42 -2.88310 0.00002 0.00067 -0.00004 0.00063 -2.88246 D43 -2.01382 0.00001 0.00287 -0.00444 -0.00157 -2.01539 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.011171 0.001800 NO RMS Displacement 0.003007 0.001200 NO Predicted change in Energy=-1.158837D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.098587 -2.084896 1.333355 2 6 0 -2.352523 -1.490155 0.457149 3 1 0 -2.276852 -2.127939 -0.423579 4 1 0 -3.381395 -1.148373 0.552460 5 6 0 -1.403299 -0.310201 0.340383 6 1 0 -1.533956 0.353943 1.199358 7 6 0 0.044120 -0.781275 0.236126 8 1 0 0.133183 -1.426175 -0.639510 9 1 0 0.263393 -1.390212 1.117746 10 6 0 1.105542 0.303723 0.138029 11 1 0 0.990178 0.880949 -0.776267 12 6 0 1.211251 1.203184 1.347896 13 1 0 1.331495 0.618019 2.260446 14 1 0 0.309592 1.805854 1.432755 15 1 0 2.061955 1.875553 1.250778 16 8 0 -1.837688 0.386517 -0.825533 17 8 0 -1.302875 1.709012 -0.796962 18 1 0 -2.108425 2.230136 -0.727656 19 8 0 2.407666 -0.357838 0.035556 20 8 0 2.581782 -0.925318 -1.120484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089007 0.000000 3 H 1.766479 1.090035 0.000000 4 H 1.769878 1.088337 1.769806 0.000000 5 C 2.149177 1.518866 2.156595 2.158789 0.000000 6 H 2.506930 2.149796 3.057050 2.467480 1.093616 7 C 2.737614 2.509036 2.763264 3.459621 1.525714 8 H 3.050722 2.717626 2.519398 3.721589 2.136906 9 H 2.471442 2.699888 3.061498 3.696284 2.132741 10 C 4.171419 3.908714 4.203447 4.734230 2.590778 11 H 4.773595 4.279848 4.455478 4.999431 2.897323 12 C 4.665481 4.554997 5.138226 5.220626 3.184539 13 H 4.464382 4.611753 5.269197 5.314949 3.468044 14 H 4.576805 4.347682 5.060671 4.808925 2.933421 15 H 5.744744 5.607624 6.136502 6.265926 4.196942 16 O 3.291921 2.330713 2.583973 2.576389 1.425997 17 O 4.423250 3.592942 3.976209 3.782306 2.319668 18 H 4.781983 3.912022 4.371915 3.830597 2.844507 19 O 4.997332 4.911139 5.028794 5.865608 3.823434 20 O 5.410342 5.211078 5.053543 6.197417 4.288750 6 7 8 9 10 6 H 0.000000 7 C 2.169530 0.000000 8 H 3.054440 1.091131 0.000000 9 H 2.505834 1.093681 1.762441 0.000000 10 C 2.845328 1.521006 2.131336 2.130369 0.000000 11 H 3.248397 2.164013 2.464947 3.045271 1.087399 12 C 2.877402 2.556620 3.467786 2.770759 1.511285 13 H 3.066994 2.777270 3.744920 2.545504 2.157427 14 H 2.358218 2.862801 3.843360 3.211885 2.136879 15 H 3.904935 3.487106 4.265531 3.730649 2.150253 16 O 2.047802 2.456025 2.684173 3.368626 3.098049 17 O 2.423820 3.013834 3.452021 3.965412 2.941006 18 H 2.750181 3.825039 4.289660 4.705098 3.845785 19 O 4.171025 2.409539 2.601986 2.614352 1.464135 20 O 4.894638 2.881123 2.545158 3.255875 2.296450 11 12 13 14 15 11 H 0.000000 12 C 2.159809 0.000000 13 H 3.067125 1.090699 0.000000 14 H 2.489663 1.087843 1.772093 0.000000 15 H 2.499371 1.088673 1.770422 1.763164 0.000000 16 O 2.871187 3.832332 4.429512 3.424207 4.662136 17 O 2.438075 3.343218 4.180660 2.753373 3.942468 18 H 3.379942 4.047567 4.833293 3.270198 4.629471 19 O 2.050103 2.364409 2.657174 3.321994 2.565992 20 O 2.431932 3.535785 3.921198 4.375064 3.706479 16 17 18 19 20 16 O 0.000000 17 O 1.426827 0.000000 18 H 1.865961 0.961917 0.000000 19 O 4.395289 4.328172 5.260721 0.000000 20 O 4.619483 4.704777 5.666503 1.299530 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 -2.067500 -2.098689 1.354261 2 6 0 -2.333076 -1.511940 0.476121 3 1 0 -2.253684 -2.153513 -0.401523 4 1 0 -3.365669 -1.182509 0.574621 5 6 0 -1.399255 -0.320886 0.348366 6 1 0 -1.534062 0.346240 1.204383 7 6 0 0.053422 -0.774423 0.239569 8 1 0 0.146318 -1.422917 -0.633010 9 1 0 0.284542 -1.375770 1.123370 10 6 0 1.100709 0.323184 0.130445 11 1 0 0.973728 0.893942 -0.786369 12 6 0 1.200997 1.230465 1.334923 13 1 0 1.332947 0.651820 2.250009 14 1 0 0.292291 1.822290 1.420945 15 1 0 2.042748 1.912858 1.230029 16 8 0 -1.847939 0.364001 -0.819144 17 8 0 -1.329572 1.693203 -0.800306 18 1 0 -2.141232 2.204604 -0.729867 19 8 0 2.410494 -0.322625 0.025167 20 8 0 2.586116 -0.894172 -1.128640 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2198805 0.9689363 0.8658342 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 498.6305011989 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 = 498.6183551122 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.99D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r007.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000674 0.000041 0.000757 Ang= -0.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864963241 A.U. after 14 cycles NFock= 14 Conv=0.30D-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 -0.000004790 0.000015058 -0.000015447 2 6 -0.000018361 0.000024292 -0.000012035 3 1 0.000000961 0.000008209 0.000012712 4 1 0.000011799 -0.000010199 0.000000977 5 6 0.000033016 -0.000009814 0.000048784 6 1 -0.000003843 0.000004473 -0.000029750 7 6 -0.000006762 -0.000005880 -0.000010892 8 1 -0.000002749 0.000012532 0.000019788 9 1 -0.000000529 0.000011578 -0.000008944 10 6 0.000061861 -0.000035089 -0.000009955 11 1 0.000000048 -0.000008669 0.000020957 12 6 -0.000019762 0.000016894 0.000027264 13 1 -0.000009182 0.000014390 -0.000012898 14 1 0.000005109 0.000002639 -0.000023067 15 1 -0.000008633 -0.000015940 -0.000002297 16 8 -0.000024515 0.000016831 -0.000022344 17 8 -0.000055812 0.000013092 0.000030476 18 1 0.000055317 -0.000065749 -0.000000149 19 8 -0.000024892 0.000013460 -0.000026045 20 8 0.000011719 -0.000002108 0.000012865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065749 RMS 0.000022622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097200 RMS 0.000019352 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= -9.00D-07 DEPred=-1.16D-06 R= 7.77D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-02 DXNew= 9.2790D-01 3.5827D-02 Trust test= 7.77D-01 RLast= 1.19D-02 DXMaxT set to 5.52D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00323 0.00364 0.00403 0.00492 0.00589 Eigenvalues --- 0.00768 0.01597 0.03221 0.03915 0.04361 Eigenvalues --- 0.04807 0.05134 0.05194 0.05603 0.05670 Eigenvalues --- 0.05693 0.05788 0.07838 0.07975 0.08902 Eigenvalues --- 0.12872 0.15436 0.15939 0.15997 0.16000 Eigenvalues --- 0.16002 0.16051 0.16353 0.16828 0.18469 Eigenvalues --- 0.19243 0.19742 0.23572 0.25564 0.27878 Eigenvalues --- 0.29114 0.29877 0.30737 0.31827 0.33794 Eigenvalues --- 0.33998 0.34070 0.34084 0.34107 0.34196 Eigenvalues --- 0.34262 0.34305 0.34458 0.34745 0.35427 Eigenvalues --- 0.35915 0.44255 0.52135 0.56374 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.27017639D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70604 0.21362 0.05822 0.03012 -0.00800 Iteration 1 RMS(Cart)= 0.00156370 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000146 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 2.05792 -0.00002 -0.00001 -0.00005 -0.00006 2.05786 R2 2.05987 -0.00001 0.00001 -0.00007 -0.00005 2.05981 R3 2.05666 -0.00001 0.00000 -0.00005 -0.00005 2.05661 R4 2.87024 -0.00002 0.00007 -0.00015 -0.00008 2.87016 R5 2.06663 -0.00002 0.00002 -0.00010 -0.00008 2.06656 R6 2.88318 0.00001 0.00010 -0.00014 -0.00004 2.88314 R7 2.69474 -0.00002 -0.00013 0.00015 0.00001 2.69476 R8 2.06194 -0.00002 0.00001 -0.00008 -0.00007 2.06187 R9 2.06676 -0.00001 0.00002 -0.00008 -0.00006 2.06670 R10 2.87428 0.00000 0.00004 -0.00003 0.00001 2.87430 R11 2.05489 -0.00002 0.00003 -0.00010 -0.00006 2.05482 R12 2.85592 0.00000 0.00001 0.00003 0.00003 2.85595 R13 2.76681 -0.00002 0.00002 -0.00015 -0.00013 2.76669 R14 2.06112 -0.00002 0.00001 -0.00007 -0.00006 2.06106 R15 2.05573 -0.00001 -0.00001 -0.00004 -0.00004 2.05568 R16 2.05729 -0.00002 0.00000 -0.00006 -0.00005 2.05724 R17 2.69631 -0.00005 -0.00002 -0.00023 -0.00025 2.69606 R18 1.81776 -0.00008 -0.00003 -0.00011 -0.00014 1.81762 R19 2.45576 -0.00001 -0.00023 0.00028 0.00005 2.45581 A1 1.89058 0.00000 -0.00003 0.00002 0.00000 1.89058 A2 1.89810 0.00000 -0.00002 0.00001 -0.00001 1.89808 A3 1.91814 0.00000 0.00001 -0.00001 0.00000 1.91813 A4 1.89667 0.00000 0.00000 0.00000 -0.00001 1.89666 A5 1.92735 0.00000 0.00001 -0.00004 -0.00003 1.92732 A6 1.93219 0.00001 0.00003 0.00002 0.00006 1.93224 A7 1.91424 0.00000 -0.00004 0.00009 0.00006 1.91430 A8 1.93722 0.00001 -0.00001 0.00013 0.00012 1.93734 A9 1.82559 -0.00003 0.00002 -0.00010 -0.00008 1.82551 A10 1.93320 0.00000 0.00001 0.00000 0.00001 1.93320 A11 1.88503 -0.00001 -0.00002 -0.00017 -0.00019 1.88484 A12 1.96489 0.00002 0.00003 0.00004 0.00007 1.96496 A13 1.89100 0.00001 -0.00006 0.00014 0.00007 1.89107 A14 1.88286 -0.00001 0.00000 -0.00009 -0.00009 1.88277 A15 2.03330 0.00001 0.00011 -0.00006 0.00006 2.03335 A16 1.87702 0.00000 -0.00004 0.00004 0.00000 1.87702 A17 1.88903 -0.00001 -0.00004 0.00010 0.00006 1.88909 A18 1.88520 0.00000 0.00002 -0.00012 -0.00010 1.88510 A19 1.93784 0.00001 -0.00001 -0.00003 -0.00004 1.93781 A20 2.00615 -0.00002 -0.00005 0.00005 0.00000 2.00615 A21 1.87845 0.00001 0.00003 0.00011 0.00014 1.87858 A22 1.94400 -0.00001 -0.00002 -0.00015 -0.00017 1.94383 A23 1.84976 -0.00001 0.00004 -0.00015 -0.00011 1.84965 A24 1.83666 0.00002 0.00001 0.00018 0.00020 1.83686 A25 1.93714 0.00001 -0.00003 0.00010 0.00007 1.93721 A26 1.91155 -0.00002 0.00007 -0.00018 -0.00011 1.91143 A27 1.92924 -0.00001 0.00006 -0.00013 -0.00007 1.92917 A28 1.90005 0.00001 -0.00007 0.00017 0.00010 1.90015 A29 1.89635 0.00000 0.00000 0.00001 0.00001 1.89636 A30 1.88860 0.00001 -0.00003 0.00004 0.00000 1.88860 A31 1.89896 -0.00010 -0.00004 -0.00007 -0.00011 1.89885 A32 1.76164 -0.00004 0.00005 -0.00017 -0.00012 1.76152 A33 1.95922 0.00003 0.00016 0.00000 0.00016 1.95938 D1 -1.11833 -0.00001 0.00015 -0.00051 -0.00036 -1.11869 D2 1.02351 -0.00001 0.00013 -0.00036 -0.00023 1.02328 D3 -3.13623 0.00001 0.00018 -0.00030 -0.00013 -3.13635 D4 3.08012 -0.00001 0.00018 -0.00051 -0.00033 3.07979 D5 -1.06122 0.00000 0.00016 -0.00036 -0.00020 -1.06142 D6 1.06222 0.00002 0.00020 -0.00030 -0.00010 1.06213 D7 0.97878 -0.00001 0.00015 -0.00049 -0.00034 0.97844 D8 3.12063 -0.00001 0.00013 -0.00034 -0.00021 3.12042 D9 -1.03911 0.00001 0.00018 -0.00028 -0.00011 -1.03922 D10 1.02603 -0.00001 -0.00066 -0.00008 -0.00074 1.02529 D11 -1.00114 -0.00001 -0.00059 -0.00015 -0.00073 -1.00188 D12 -3.12341 -0.00001 -0.00069 0.00012 -0.00057 -3.12398 D13 -3.12630 0.00000 -0.00071 0.00012 -0.00059 -3.12689 D14 1.12970 0.00000 -0.00063 0.00006 -0.00058 1.12913 D15 -0.99256 0.00000 -0.00074 0.00032 -0.00042 -0.99297 D16 -1.01372 0.00000 -0.00071 -0.00007 -0.00077 -1.01450 D17 -3.04090 0.00000 -0.00063 -0.00013 -0.00076 -3.04166 D18 1.12002 0.00000 -0.00073 0.00013 -0.00060 1.11942 D19 2.82849 -0.00002 -0.00013 -0.00058 -0.00071 2.82777 D20 0.79033 -0.00001 -0.00010 -0.00055 -0.00065 0.78968 D21 -1.34956 -0.00001 -0.00012 -0.00046 -0.00057 -1.35014 D22 -1.11565 -0.00001 -0.00051 -0.00054 -0.00105 -1.11669 D23 1.11075 -0.00003 -0.00058 -0.00073 -0.00131 1.10943 D24 -3.13282 -0.00001 -0.00057 -0.00040 -0.00097 -3.13379 D25 1.01913 0.00000 -0.00055 -0.00032 -0.00087 1.01826 D26 -3.03766 -0.00002 -0.00062 -0.00052 -0.00113 -3.03880 D27 -0.99805 0.00000 -0.00061 -0.00018 -0.00079 -0.99884 D28 3.04651 0.00000 -0.00061 -0.00028 -0.00089 3.04562 D29 -1.01028 -0.00002 -0.00068 -0.00048 -0.00116 -1.01144 D30 1.02934 0.00000 -0.00067 -0.00015 -0.00082 1.02852 D31 0.92305 0.00000 0.00054 -0.00170 -0.00116 0.92189 D32 -1.17537 0.00000 0.00060 -0.00186 -0.00126 -1.17663 D33 3.02850 0.00001 0.00056 -0.00171 -0.00115 3.02736 D34 -3.13686 -0.00001 0.00047 -0.00183 -0.00136 -3.13822 D35 1.04790 -0.00001 0.00053 -0.00199 -0.00146 1.04644 D36 -1.03141 -0.00001 0.00049 -0.00184 -0.00135 -1.03276 D37 -1.14020 -0.00001 0.00053 -0.00198 -0.00146 -1.14166 D38 3.04456 -0.00001 0.00058 -0.00214 -0.00156 3.04300 D39 0.96525 -0.00001 0.00054 -0.00199 -0.00145 0.96380 D40 1.25336 0.00001 0.00007 -0.00003 0.00004 1.25340 D41 -0.82116 -0.00001 0.00004 0.00003 0.00007 -0.82108 D42 -2.88246 0.00000 0.00004 0.00019 0.00022 -2.88224 D43 -2.01539 0.00002 0.00124 0.00187 0.00312 -2.01227 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.008961 0.001800 NO RMS Displacement 0.001564 0.001200 NO Predicted change in Energy=-2.289656D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.098623 -2.085473 1.332409 2 6 0 -2.352538 -1.490154 0.456631 3 1 0 -2.277115 -2.127394 -0.424476 4 1 0 -3.381308 -1.148242 0.552285 5 6 0 -1.403066 -0.310399 0.340446 6 1 0 -1.533637 0.353453 1.199607 7 6 0 0.044283 -0.781579 0.236004 8 1 0 0.133202 -1.426673 -0.639456 9 1 0 0.263597 -1.390303 1.117720 10 6 0 1.105832 0.303281 0.137667 11 1 0 0.991021 0.879741 -0.777141 12 6 0 1.210629 1.203941 1.346743 13 1 0 1.328956 0.619718 2.260109 14 1 0 0.309447 1.807581 1.429464 15 1 0 2.062115 1.875339 1.250092 16 8 0 -1.837432 0.386971 -0.825097 17 8 0 -1.303114 1.709498 -0.795329 18 1 0 -2.108688 2.230025 -0.722914 19 8 0 2.407999 -0.358234 0.036395 20 8 0 2.582996 -0.926589 -1.119113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088975 0.000000 3 H 1.766427 1.090006 0.000000 4 H 1.769824 1.088311 1.769759 0.000000 5 C 2.149111 1.518821 2.156511 2.158772 0.000000 6 H 2.507032 2.149767 3.056961 2.467387 1.093575 7 C 2.737571 2.509085 2.763392 3.459645 1.525692 8 H 3.050134 2.717415 2.519296 3.721498 2.136913 9 H 2.471728 2.700218 3.062171 3.696437 2.132631 10 C 4.171581 3.908769 4.203393 4.734263 2.590809 11 H 4.773741 4.279951 4.455103 4.999734 2.897773 12 C 4.666005 4.554844 5.138031 5.220135 3.183907 13 H 4.463965 4.610585 5.268526 5.313090 3.466146 14 H 4.578657 4.348290 5.060773 4.809158 2.933343 15 H 5.745133 5.607610 6.136364 6.265766 4.196711 16 O 3.291813 2.330613 2.583767 2.576356 1.426004 17 O 4.422885 3.592557 3.975922 3.781749 2.319474 18 H 4.779956 3.910309 4.370873 3.828626 2.842955 19 O 4.997265 4.911268 5.029177 5.865691 3.823474 20 O 5.410225 5.211533 5.054219 6.198034 4.289370 6 7 8 9 10 6 H 0.000000 7 C 2.169484 0.000000 8 H 3.054399 1.091093 0.000000 9 H 2.505482 1.093649 1.762383 0.000000 10 C 2.845529 1.521012 2.131354 2.130278 0.000000 11 H 3.249371 2.163968 2.464621 3.045118 1.087365 12 C 2.876799 2.556637 3.467847 2.771177 1.511303 13 H 3.064311 2.776872 3.744999 2.545628 2.157469 14 H 2.358873 2.863286 3.843422 3.213370 2.136794 15 H 3.904884 3.487009 4.265487 3.730496 2.150194 16 O 2.047643 2.456072 2.684616 3.368614 3.097858 17 O 2.423174 3.014065 3.452951 3.965237 2.941250 18 H 2.747416 3.824207 4.290043 4.703450 3.845268 19 O 4.170858 2.409610 2.602506 2.613979 1.464068 20 O 4.895063 2.881395 2.545907 3.255466 2.296539 11 12 13 14 15 11 H 0.000000 12 C 2.159680 0.000000 13 H 3.067034 1.090667 0.000000 14 H 2.488882 1.087820 1.772114 0.000000 15 H 2.499626 1.088644 1.770379 1.763125 0.000000 16 O 2.871458 3.830797 4.427039 3.422027 4.661342 17 O 2.439648 3.341102 4.177453 2.749487 3.941575 18 H 3.381479 4.044031 4.827930 3.264746 4.627542 19 O 2.049939 2.364550 2.658125 3.321944 2.565452 20 O 2.431905 3.535958 3.922094 4.374924 3.706110 16 17 18 19 20 16 O 0.000000 17 O 1.426696 0.000000 18 H 1.865709 0.961842 0.000000 19 O 4.395587 4.328931 5.260807 0.000000 20 O 4.620830 4.706978 5.668605 1.299558 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 -2.066973 -2.098949 1.354525 2 6 0 -2.332696 -1.512402 0.476334 3 1 0 -2.253246 -2.154086 -0.401187 4 1 0 -3.365322 -1.183162 0.574846 5 6 0 -1.399075 -0.321277 0.348308 6 1 0 -1.534114 0.346170 1.203986 7 6 0 0.053716 -0.774441 0.239784 8 1 0 0.146788 -1.423769 -0.632107 9 1 0 0.285043 -1.374799 1.124162 10 6 0 1.100712 0.323351 0.129649 11 1 0 0.974138 0.892588 -0.788127 12 6 0 1.199626 1.232786 1.332637 13 1 0 1.329810 0.655823 2.249000 14 1 0 0.291140 1.825286 1.415988 15 1 0 2.041917 1.914467 1.227746 16 8 0 -1.847923 0.363187 -0.819396 17 8 0 -1.330565 1.692638 -0.800350 18 1 0 -2.142429 2.203200 -0.727254 19 8 0 2.410804 -0.321976 0.026167 20 8 0 2.587627 -0.895208 -1.126651 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2205519 0.9690270 0.8655337 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 498.6392498852 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 = 498.6271011990 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.99D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r007.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000394 0.000086 -0.000161 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864963520 A.U. after 9 cycles NFock= 9 Conv=0.60D-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 -0.000001992 -0.000002606 0.000001783 2 6 -0.000001120 0.000006826 0.000003941 3 1 0.000001171 -0.000004361 -0.000001913 4 1 -0.000001063 0.000000454 0.000001403 5 6 0.000007706 -0.000013520 0.000020934 6 1 0.000000081 0.000005586 0.000002171 7 6 0.000002714 0.000001671 0.000001487 8 1 0.000001400 -0.000002052 0.000000100 9 1 0.000002485 -0.000006043 0.000007230 10 6 0.000020559 -0.000005954 -0.000028174 11 1 -0.000012655 0.000009501 -0.000006275 12 6 -0.000004962 -0.000007844 0.000009517 13 1 -0.000005426 0.000006233 0.000006747 14 1 0.000006104 -0.000001234 -0.000005810 15 1 0.000007095 -0.000002735 -0.000002868 16 8 -0.000008026 -0.000024873 -0.000021650 17 8 -0.000011272 0.000028316 -0.000007744 18 1 0.000005976 0.000010261 -0.000008403 19 8 0.000009331 -0.000016537 -0.000007152 20 8 -0.000018106 0.000018912 0.000034679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034679 RMS 0.000011223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044018 RMS 0.000010797 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= -2.79D-07 DEPred=-2.29D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 6.46D-03 DXMaxT set to 5.52D-01 ITU= 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00308 0.00338 0.00378 0.00505 0.00594 Eigenvalues --- 0.00864 0.01567 0.03216 0.03930 0.04360 Eigenvalues --- 0.04814 0.05166 0.05593 0.05661 0.05683 Eigenvalues --- 0.05703 0.05779 0.07862 0.07966 0.08904 Eigenvalues --- 0.12913 0.15542 0.15870 0.15999 0.16002 Eigenvalues --- 0.16031 0.16063 0.16530 0.16813 0.18387 Eigenvalues --- 0.19263 0.19746 0.23935 0.26202 0.28446 Eigenvalues --- 0.29285 0.29883 0.31186 0.32380 0.33802 Eigenvalues --- 0.34002 0.34048 0.34073 0.34119 0.34216 Eigenvalues --- 0.34290 0.34323 0.34503 0.34910 0.35299 Eigenvalues --- 0.36742 0.46047 0.51264 0.58083 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.96489796D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93589 0.08676 -0.00534 -0.01068 -0.00663 Iteration 1 RMS(Cart)= 0.00049714 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05786 0.00000 0.00002 -0.00002 0.00000 2.05786 R2 2.05981 0.00001 0.00001 -0.00001 0.00000 2.05982 R3 2.05661 0.00000 0.00001 -0.00002 -0.00001 2.05660 R4 2.87016 0.00000 0.00000 0.00000 0.00000 2.87016 R5 2.06656 0.00001 0.00002 -0.00002 -0.00001 2.06655 R6 2.88314 0.00001 0.00001 -0.00003 -0.00002 2.88312 R7 2.69476 0.00004 0.00003 0.00004 0.00007 2.69483 R8 2.06187 0.00000 0.00002 -0.00003 -0.00001 2.06186 R9 2.06670 0.00001 0.00001 0.00000 0.00001 2.06671 R10 2.87430 0.00000 0.00000 -0.00001 -0.00001 2.87429 R11 2.05482 0.00001 0.00001 0.00002 0.00003 2.05485 R12 2.85595 0.00000 0.00000 0.00001 0.00001 2.85596 R13 2.76669 -0.00001 0.00002 -0.00007 -0.00005 2.76663 R14 2.06106 0.00000 0.00001 -0.00002 -0.00001 2.06106 R15 2.05568 -0.00001 0.00002 -0.00003 -0.00002 2.05567 R16 2.05724 0.00000 0.00002 -0.00002 0.00000 2.05724 R17 2.69606 0.00004 0.00003 0.00002 0.00004 2.69611 R18 1.81762 0.00000 0.00004 -0.00006 -0.00002 1.81760 R19 2.45581 -0.00004 0.00005 -0.00007 -0.00002 2.45579 A1 1.89058 0.00000 0.00001 -0.00003 -0.00002 1.89056 A2 1.89808 0.00000 0.00000 -0.00002 -0.00001 1.89807 A3 1.91813 0.00000 -0.00001 0.00005 0.00004 1.91817 A4 1.89666 0.00000 0.00000 0.00000 0.00000 1.89666 A5 1.92732 0.00000 0.00001 -0.00002 -0.00002 1.92730 A6 1.93224 0.00000 -0.00001 0.00002 0.00001 1.93225 A7 1.91430 0.00000 0.00000 0.00005 0.00005 1.91435 A8 1.93734 -0.00001 -0.00001 0.00004 0.00003 1.93736 A9 1.82551 -0.00001 -0.00002 -0.00001 -0.00003 1.82548 A10 1.93320 0.00000 0.00000 0.00001 0.00002 1.93322 A11 1.88484 0.00000 0.00003 -0.00006 -0.00003 1.88481 A12 1.96496 0.00001 0.00000 -0.00004 -0.00004 1.96493 A13 1.89107 -0.00001 0.00001 0.00000 0.00002 1.89109 A14 1.88277 0.00000 0.00000 0.00000 0.00000 1.88278 A15 2.03335 0.00002 -0.00002 0.00001 -0.00001 2.03334 A16 1.87702 0.00000 0.00000 -0.00001 0.00000 1.87702 A17 1.88909 0.00000 -0.00001 0.00002 0.00002 1.88911 A18 1.88510 -0.00001 0.00001 -0.00004 -0.00002 1.88508 A19 1.93781 0.00000 0.00000 0.00001 0.00002 1.93782 A20 2.00615 0.00000 0.00000 -0.00007 -0.00006 2.00609 A21 1.87858 0.00000 -0.00001 0.00000 -0.00001 1.87857 A22 1.94383 0.00000 0.00001 -0.00005 -0.00004 1.94380 A23 1.84965 0.00001 0.00003 0.00009 0.00011 1.84976 A24 1.83686 0.00000 -0.00003 0.00003 0.00000 1.83686 A25 1.93721 0.00001 0.00001 0.00008 0.00009 1.93730 A26 1.91143 0.00000 -0.00001 -0.00004 -0.00005 1.91138 A27 1.92917 -0.00001 0.00000 -0.00007 -0.00007 1.92910 A28 1.90015 0.00000 0.00000 0.00001 0.00001 1.90017 A29 1.89636 0.00000 0.00000 0.00000 0.00000 1.89637 A30 1.88860 0.00000 0.00001 0.00001 0.00001 1.88862 A31 1.89885 0.00004 0.00000 0.00004 0.00004 1.89889 A32 1.76152 0.00002 0.00000 0.00008 0.00009 1.76160 A33 1.95938 -0.00004 -0.00005 -0.00004 -0.00010 1.95928 D1 -1.11869 0.00000 0.00001 -0.00020 -0.00019 -1.11888 D2 1.02328 0.00000 0.00001 -0.00012 -0.00012 1.02316 D3 -3.13635 0.00000 -0.00001 -0.00015 -0.00016 -3.13652 D4 3.07979 0.00000 0.00000 -0.00018 -0.00018 3.07961 D5 -1.06142 0.00000 0.00000 -0.00010 -0.00010 -1.06153 D6 1.06213 0.00000 -0.00002 -0.00013 -0.00015 1.06198 D7 0.97844 0.00000 0.00001 -0.00018 -0.00017 0.97827 D8 3.12042 0.00000 0.00000 -0.00010 -0.00010 3.12032 D9 -1.03922 0.00000 -0.00001 -0.00013 -0.00014 -1.03936 D10 1.02529 0.00000 0.00011 0.00031 0.00043 1.02572 D11 -1.00188 0.00000 0.00010 0.00032 0.00042 -1.00146 D12 -3.12398 0.00000 0.00010 0.00036 0.00046 -3.12352 D13 -3.12689 0.00000 0.00010 0.00041 0.00052 -3.12637 D14 1.12913 0.00000 0.00009 0.00042 0.00051 1.12964 D15 -0.99297 0.00000 0.00009 0.00046 0.00055 -0.99243 D16 -1.01450 0.00001 0.00014 0.00033 0.00047 -1.01403 D17 -3.04166 0.00001 0.00013 0.00033 0.00046 -3.04120 D18 1.11942 0.00001 0.00013 0.00037 0.00050 1.11992 D19 2.82777 0.00000 0.00001 -0.00023 -0.00021 2.82756 D20 0.78968 0.00000 0.00001 -0.00025 -0.00024 0.78943 D21 -1.35014 -0.00001 -0.00001 -0.00021 -0.00022 -1.35036 D22 -1.11669 0.00000 0.00007 -0.00010 -0.00003 -1.11672 D23 1.10943 0.00001 0.00009 -0.00021 -0.00012 1.10931 D24 -3.13379 0.00000 0.00004 -0.00021 -0.00017 -3.13396 D25 1.01826 0.00001 0.00006 -0.00006 0.00000 1.01826 D26 -3.03880 0.00001 0.00008 -0.00018 -0.00010 -3.03889 D27 -0.99884 0.00000 0.00004 -0.00018 -0.00014 -0.99898 D28 3.04562 0.00000 0.00007 -0.00008 -0.00001 3.04561 D29 -1.01144 0.00000 0.00009 -0.00019 -0.00010 -1.01154 D30 1.02852 -0.00001 0.00004 -0.00019 -0.00015 1.02837 D31 0.92189 -0.00001 0.00000 -0.00089 -0.00089 0.92100 D32 -1.17663 -0.00001 0.00000 -0.00093 -0.00092 -1.17756 D33 3.02736 -0.00001 0.00001 -0.00087 -0.00087 3.02649 D34 -3.13822 0.00000 0.00002 -0.00097 -0.00095 -3.13917 D35 1.04644 -0.00001 0.00002 -0.00101 -0.00099 1.04545 D36 -1.03276 0.00000 0.00002 -0.00095 -0.00093 -1.03369 D37 -1.14166 0.00000 0.00004 -0.00088 -0.00084 -1.14250 D38 3.04300 0.00000 0.00004 -0.00091 -0.00087 3.04213 D39 0.96380 0.00000 0.00004 -0.00086 -0.00082 0.96299 D40 1.25340 0.00000 -0.00003 0.00002 -0.00001 1.25339 D41 -0.82108 0.00000 -0.00004 -0.00004 -0.00009 -0.82117 D42 -2.88224 0.00000 -0.00005 -0.00004 -0.00009 -2.88233 D43 -2.01227 -0.00001 -0.00024 -0.00045 -0.00069 -2.01296 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001893 0.001800 NO RMS Displacement 0.000497 0.001200 YES Predicted change in Energy=-3.307837D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.098313 -2.085385 1.332694 2 6 0 -2.352437 -1.490088 0.456964 3 1 0 -2.277267 -2.127383 -0.424128 4 1 0 -3.381172 -1.148158 0.552879 5 6 0 -1.402968 -0.310364 0.340428 6 1 0 -1.533370 0.353675 1.199467 7 6 0 0.044356 -0.781538 0.235756 8 1 0 0.133220 -1.426394 -0.639878 9 1 0 0.263728 -1.390503 1.117298 10 6 0 1.105906 0.303338 0.137682 11 1 0 0.991078 0.880073 -0.776968 12 6 0 1.210598 1.203694 1.347001 13 1 0 1.327985 0.619295 2.260372 14 1 0 0.309781 1.807930 1.429235 15 1 0 2.062603 1.874513 1.250916 16 8 0 -1.837560 0.386813 -0.825195 17 8 0 -1.303495 1.709473 -0.795678 18 1 0 -2.109149 2.229943 -0.723916 19 8 0 2.408047 -0.358156 0.036368 20 8 0 2.582984 -0.926270 -1.119254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088972 0.000000 3 H 1.766412 1.090008 0.000000 4 H 1.769812 1.088306 1.769755 0.000000 5 C 2.149138 1.518823 2.156502 2.158778 0.000000 6 H 2.507174 2.149801 3.056974 2.467377 1.093572 7 C 2.737575 2.509103 2.763454 3.459656 1.525683 8 H 3.050417 2.717648 2.519599 3.721698 2.136913 9 H 2.471536 2.700052 3.061966 3.696294 2.132628 10 C 4.171458 3.908766 4.203557 4.734247 2.590788 11 H 4.773777 4.280110 4.455487 4.999878 2.897787 12 C 4.665526 4.554542 5.137915 5.219788 3.183754 13 H 4.462667 4.609479 5.267696 5.311834 3.465337 14 H 4.578879 4.348522 5.061073 4.809323 2.933629 15 H 5.744623 5.607449 6.136401 6.265659 4.196768 16 O 3.291844 2.330620 2.583676 2.576424 1.426044 17 O 4.422968 3.592574 3.975896 3.781719 2.319563 18 H 4.780357 3.910536 4.370861 3.828813 2.843356 19 O 4.997105 4.911251 5.029352 5.865658 3.823425 20 O 5.410189 5.211597 5.054494 6.198099 4.289269 6 7 8 9 10 6 H 0.000000 7 C 2.169485 0.000000 8 H 3.054400 1.091087 0.000000 9 H 2.505687 1.093654 1.762382 0.000000 10 C 2.845294 1.521007 2.131359 2.130260 0.000000 11 H 3.249035 2.163987 2.464651 3.045127 1.087379 12 C 2.876397 2.556586 3.467823 2.771134 1.511309 13 H 3.063239 2.776528 3.744831 2.545300 2.157537 14 H 2.358995 2.863596 3.843599 3.213938 2.136755 15 H 3.904692 3.486901 4.265397 3.730165 2.150152 16 O 2.047653 2.456068 2.684406 3.368611 3.098078 17 O 2.423145 3.014248 3.452838 3.965541 2.941698 18 H 2.747963 3.824601 4.289998 4.704066 3.845872 19 O 4.170644 2.409573 2.602553 2.613858 1.464040 20 O 4.894804 2.881256 2.545834 3.255247 2.296429 11 12 13 14 15 11 H 0.000000 12 C 2.159668 0.000000 13 H 3.067075 1.090664 0.000000 14 H 2.488456 1.087812 1.772112 0.000000 15 H 2.499879 1.088643 1.770377 1.763127 0.000000 16 O 2.871728 3.831057 4.426675 3.422440 4.662056 17 O 2.439942 3.341788 4.177633 2.750016 3.942892 18 H 3.381770 4.045072 4.828463 3.265789 4.629235 19 O 2.050007 2.364534 2.658597 3.321856 2.565009 20 O 2.431913 3.535902 3.922457 4.374711 3.705791 16 17 18 19 20 16 O 0.000000 17 O 1.426719 0.000000 18 H 1.865783 0.961830 0.000000 19 O 4.395731 4.329311 5.261307 0.000000 20 O 4.620808 4.707076 5.668693 1.299546 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 -2.066580 -2.099268 1.354316 2 6 0 -2.332540 -1.512511 0.476340 3 1 0 -2.253352 -2.154012 -0.401340 4 1 0 -3.365133 -1.183292 0.575225 5 6 0 -1.398942 -0.321371 0.348267 6 1 0 -1.533805 0.346029 1.204006 7 6 0 0.053827 -0.774482 0.239359 8 1 0 0.146830 -1.423335 -0.632886 9 1 0 0.285241 -1.375319 1.123396 10 6 0 1.100808 0.323372 0.129762 11 1 0 0.974186 0.893132 -0.787698 12 6 0 1.199636 1.232175 1.333242 13 1 0 1.328910 0.654777 2.249456 14 1 0 0.291499 1.825239 1.416282 15 1 0 2.042445 1.913327 1.229086 16 8 0 -1.848048 0.363209 -0.819318 17 8 0 -1.330963 1.692789 -0.800171 18 1 0 -2.142916 2.203258 -0.727570 19 8 0 2.410880 -0.321890 0.026035 20 8 0 2.587622 -0.894564 -1.127059 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2205133 0.9689373 0.8655457 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 498.6341117366 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 = 498.6219632896 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.99D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r007.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000134 -0.000018 -0.000027 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864963529 A.U. after 8 cycles NFock= 8 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 0.000000262 -0.000000924 0.000004320 2 6 0.000001346 0.000004860 0.000000881 3 1 0.000001086 -0.000003922 -0.000001931 4 1 -0.000003018 0.000002522 0.000000143 5 6 0.000000570 0.000004516 0.000005391 6 1 -0.000001538 0.000001971 0.000003304 7 6 0.000001057 -0.000002368 0.000002793 8 1 -0.000001373 -0.000005128 -0.000002026 9 1 0.000002884 -0.000003054 0.000004567 10 6 0.000006321 0.000000165 0.000000203 11 1 -0.000002866 0.000001619 -0.000003609 12 6 -0.000003389 -0.000001604 -0.000000532 13 1 -0.000003565 0.000002957 0.000005187 14 1 -0.000000448 0.000004002 -0.000001827 15 1 0.000005613 0.000002098 -0.000000648 16 8 -0.000011384 -0.000015788 -0.000012541 17 8 0.000018557 0.000008697 -0.000002646 18 1 -0.000010404 0.000002830 -0.000004161 19 8 0.000001655 -0.000007314 -0.000017398 20 8 -0.000001365 0.000003864 0.000020530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020530 RMS 0.000006205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018740 RMS 0.000003805 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= -8.35D-09 DEPred=-3.31D-08 R= 2.52D-01 Trust test= 2.52D-01 RLast= 3.22D-03 DXMaxT set to 5.52D-01 ITU= 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00198 0.00335 0.00374 0.00495 0.00599 Eigenvalues --- 0.00867 0.01579 0.03247 0.03938 0.04365 Eigenvalues --- 0.04820 0.05303 0.05578 0.05634 0.05676 Eigenvalues --- 0.05690 0.05783 0.07879 0.07971 0.08904 Eigenvalues --- 0.12890 0.15743 0.15822 0.15999 0.16009 Eigenvalues --- 0.16036 0.16058 0.16799 0.16864 0.18536 Eigenvalues --- 0.19355 0.19752 0.24000 0.26291 0.28799 Eigenvalues --- 0.29540 0.29880 0.31379 0.32705 0.33804 Eigenvalues --- 0.34034 0.34073 0.34110 0.34177 0.34224 Eigenvalues --- 0.34295 0.34378 0.34517 0.35183 0.36024 Eigenvalues --- 0.36866 0.47098 0.52261 0.57768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.92340463D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.46127 -0.41666 -0.04700 -0.00085 0.00324 Iteration 1 RMS(Cart)= 0.00034206 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05786 0.00000 -0.00001 0.00001 0.00001 2.05787 R2 2.05982 0.00000 0.00000 0.00002 0.00001 2.05983 R3 2.05660 0.00000 -0.00001 0.00001 0.00001 2.05661 R4 2.87016 0.00000 0.00000 -0.00001 -0.00001 2.87015 R5 2.06655 0.00000 -0.00001 0.00001 0.00000 2.06656 R6 2.88312 0.00001 -0.00001 0.00001 0.00000 2.88312 R7 2.69483 0.00001 0.00003 0.00003 0.00006 2.69489 R8 2.06186 0.00001 -0.00001 0.00002 0.00001 2.06187 R9 2.06671 0.00000 0.00000 0.00001 0.00001 2.06672 R10 2.87429 0.00001 0.00000 0.00002 0.00001 2.87430 R11 2.05485 0.00000 0.00001 0.00001 0.00002 2.05486 R12 2.85596 0.00001 0.00001 0.00003 0.00003 2.85599 R13 2.76663 0.00000 -0.00003 0.00001 -0.00002 2.76661 R14 2.06106 0.00000 -0.00001 0.00001 0.00001 2.06106 R15 2.05567 0.00000 -0.00001 0.00001 0.00000 2.05567 R16 2.05724 0.00001 0.00000 0.00002 0.00001 2.05725 R17 2.69611 0.00002 0.00001 0.00004 0.00005 2.69616 R18 1.81760 0.00001 -0.00002 0.00003 0.00001 1.81761 R19 2.45579 -0.00002 -0.00001 -0.00001 -0.00002 2.45576 A1 1.89056 0.00000 -0.00001 0.00000 -0.00001 1.89054 A2 1.89807 0.00000 -0.00001 0.00001 0.00000 1.89808 A3 1.91817 0.00000 0.00002 0.00000 0.00002 1.91819 A4 1.89666 0.00000 0.00000 0.00001 0.00001 1.89666 A5 1.92730 0.00000 -0.00001 0.00000 -0.00001 1.92729 A6 1.93225 0.00000 0.00001 -0.00001 0.00000 1.93225 A7 1.91435 0.00000 0.00002 -0.00001 0.00002 1.91437 A8 1.93736 0.00000 0.00002 -0.00002 0.00000 1.93736 A9 1.82548 0.00000 -0.00002 -0.00002 -0.00004 1.82545 A10 1.93322 0.00000 0.00001 0.00002 0.00003 1.93325 A11 1.88481 0.00000 -0.00002 0.00004 0.00002 1.88483 A12 1.96493 0.00000 -0.00001 -0.00002 -0.00003 1.96490 A13 1.89109 0.00000 0.00001 -0.00003 -0.00002 1.89107 A14 1.88278 0.00000 0.00000 0.00004 0.00004 1.88281 A15 2.03334 0.00000 0.00000 -0.00003 -0.00003 2.03332 A16 1.87702 0.00000 0.00000 -0.00001 -0.00001 1.87701 A17 1.88911 0.00000 0.00001 0.00002 0.00003 1.88914 A18 1.88508 0.00000 -0.00002 0.00000 -0.00002 1.88506 A19 1.93782 0.00000 0.00001 -0.00001 0.00000 1.93782 A20 2.00609 0.00000 -0.00003 0.00001 -0.00002 2.00607 A21 1.87857 0.00000 0.00000 0.00000 0.00000 1.87857 A22 1.94380 0.00000 -0.00002 -0.00001 -0.00003 1.94377 A23 1.84976 0.00000 0.00004 -0.00002 0.00003 1.84979 A24 1.83686 0.00000 0.00001 0.00002 0.00003 1.83689 A25 1.93730 0.00000 0.00004 0.00002 0.00006 1.93736 A26 1.91138 0.00000 -0.00003 0.00001 -0.00002 1.91137 A27 1.92910 0.00000 -0.00003 0.00000 -0.00004 1.92906 A28 1.90017 0.00000 0.00001 -0.00002 -0.00001 1.90016 A29 1.89637 0.00000 0.00000 -0.00001 -0.00001 1.89636 A30 1.88862 0.00000 0.00001 -0.00001 0.00000 1.88862 A31 1.89889 0.00000 0.00001 -0.00003 -0.00002 1.89888 A32 1.76160 -0.00001 0.00003 -0.00007 -0.00004 1.76156 A33 1.95928 0.00000 -0.00003 0.00005 0.00001 1.95929 D1 -1.11888 0.00000 -0.00010 0.00002 -0.00008 -1.11897 D2 1.02316 0.00000 -0.00006 0.00003 -0.00004 1.02313 D3 -3.13652 0.00000 -0.00008 -0.00002 -0.00010 -3.13662 D4 3.07961 0.00000 -0.00010 0.00002 -0.00007 3.07954 D5 -1.06153 0.00000 -0.00006 0.00003 -0.00003 -1.06155 D6 1.06198 0.00000 -0.00007 -0.00001 -0.00009 1.06189 D7 0.97827 0.00000 -0.00009 0.00002 -0.00007 0.97820 D8 3.12032 0.00000 -0.00005 0.00003 -0.00002 3.12029 D9 -1.03936 0.00000 -0.00007 -0.00001 -0.00008 -1.03945 D10 1.02572 0.00000 0.00018 0.00004 0.00022 1.02594 D11 -1.00146 0.00000 0.00018 0.00004 0.00022 -1.00124 D12 -3.12352 0.00000 0.00020 0.00003 0.00023 -3.12329 D13 -3.12637 0.00000 0.00023 0.00003 0.00026 -3.12611 D14 1.12964 0.00000 0.00023 0.00003 0.00026 1.12990 D15 -0.99243 0.00000 0.00025 0.00002 0.00027 -0.99216 D16 -1.01403 0.00000 0.00020 0.00009 0.00028 -1.01374 D17 -3.04120 0.00000 0.00020 0.00009 0.00028 -3.04092 D18 1.11992 0.00000 0.00022 0.00008 0.00030 1.12021 D19 2.82756 0.00000 -0.00013 0.00006 -0.00007 2.82749 D20 0.78943 0.00000 -0.00014 0.00006 -0.00008 0.78936 D21 -1.35036 0.00000 -0.00012 0.00001 -0.00011 -1.35047 D22 -1.11672 0.00000 -0.00004 -0.00003 -0.00007 -1.11679 D23 1.10931 0.00000 -0.00009 -0.00003 -0.00013 1.10918 D24 -3.13396 0.00000 -0.00010 0.00000 -0.00010 -3.13406 D25 1.01826 0.00000 -0.00002 -0.00007 -0.00008 1.01817 D26 -3.03889 0.00000 -0.00007 -0.00007 -0.00014 -3.03903 D27 -0.99898 0.00000 -0.00007 -0.00004 -0.00011 -0.99909 D28 3.04561 0.00000 -0.00002 -0.00006 -0.00009 3.04553 D29 -1.01154 0.00000 -0.00008 -0.00007 -0.00014 -1.01168 D30 1.02837 0.00000 -0.00008 -0.00004 -0.00012 1.02826 D31 0.92100 0.00000 -0.00045 -0.00036 -0.00082 0.92019 D32 -1.17756 0.00000 -0.00047 -0.00036 -0.00084 -1.17839 D33 3.02649 0.00000 -0.00044 -0.00036 -0.00081 3.02568 D34 -3.13917 0.00000 -0.00049 -0.00037 -0.00086 -3.14003 D35 1.04545 0.00000 -0.00051 -0.00037 -0.00088 1.04458 D36 -1.03369 0.00000 -0.00048 -0.00037 -0.00085 -1.03454 D37 -1.14250 0.00000 -0.00044 -0.00038 -0.00082 -1.14332 D38 3.04213 0.00000 -0.00046 -0.00038 -0.00084 3.04128 D39 0.96299 0.00000 -0.00044 -0.00038 -0.00081 0.96217 D40 1.25339 0.00000 0.00000 -0.00032 -0.00032 1.25307 D41 -0.82117 0.00000 -0.00003 -0.00030 -0.00033 -0.82150 D42 -2.88233 0.00000 -0.00003 -0.00030 -0.00033 -2.88266 D43 -2.01296 0.00000 -0.00014 -0.00020 -0.00035 -2.01331 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001670 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-1.013956D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 -DE/DX = 0.0 ! ! R2 R(2,3) 1.09 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5188 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0936 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5257 -DE/DX = 0.0 ! ! R7 R(5,16) 1.426 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0911 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0937 -DE/DX = 0.0 ! ! R10 R(7,10) 1.521 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0874 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5113 -DE/DX = 0.0 ! ! R13 R(10,19) 1.464 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0907 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0878 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0886 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4267 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9618 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2995 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3209 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.7516 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.9031 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6705 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.4262 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.71 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.6841 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.0028 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.5924 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.7652 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.9917 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.5821 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.3515 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.8752 -DE/DX = 0.0 ! ! A15 A(5,7,10) 116.502 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.5451 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.2379 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.0072 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.0291 -DE/DX = 0.0 ! ! A20 A(7,10,12) 114.9403 -DE/DX = 0.0 ! ! A21 A(7,10,19) 107.6341 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.3713 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.9834 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.2443 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.9989 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.5141 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.5293 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.8715 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.6539 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.2097 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.7986 -DE/DX = 0.0 ! ! A32 A(16,17,18) 100.9324 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.2586 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -64.1072 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 58.6229 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -179.7092 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 176.4487 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -60.8212 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 60.8467 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 56.0508 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 178.781 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -59.5511 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 58.7693 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -57.3793 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -178.9647 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -179.1279 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 64.7235 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -56.8618 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -58.0996 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -174.2482 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 64.1664 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 162.0073 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 45.2313 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -77.3697 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -63.9835 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 63.5588 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -179.5628 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 58.3419 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -174.1158 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -57.2373 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 174.5007 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -57.957 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 58.9215 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 52.7696 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -67.4689 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 173.405 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -179.8613 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 59.9001 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -59.2259 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -65.4604 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 174.3011 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 55.1751 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 71.8142 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -47.0495 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -165.1454 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -115.3342 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.098313 -2.085385 1.332694 2 6 0 -2.352437 -1.490088 0.456964 3 1 0 -2.277267 -2.127383 -0.424128 4 1 0 -3.381172 -1.148158 0.552879 5 6 0 -1.402968 -0.310364 0.340428 6 1 0 -1.533370 0.353675 1.199467 7 6 0 0.044356 -0.781538 0.235756 8 1 0 0.133220 -1.426394 -0.639878 9 1 0 0.263728 -1.390503 1.117298 10 6 0 1.105906 0.303338 0.137682 11 1 0 0.991078 0.880073 -0.776968 12 6 0 1.210598 1.203694 1.347001 13 1 0 1.327985 0.619295 2.260372 14 1 0 0.309781 1.807930 1.429235 15 1 0 2.062603 1.874513 1.250916 16 8 0 -1.837560 0.386813 -0.825195 17 8 0 -1.303495 1.709473 -0.795678 18 1 0 -2.109149 2.229943 -0.723916 19 8 0 2.408047 -0.358156 0.036368 20 8 0 2.582984 -0.926270 -1.119254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088972 0.000000 3 H 1.766412 1.090008 0.000000 4 H 1.769812 1.088306 1.769755 0.000000 5 C 2.149138 1.518823 2.156502 2.158778 0.000000 6 H 2.507174 2.149801 3.056974 2.467377 1.093572 7 C 2.737575 2.509103 2.763454 3.459656 1.525683 8 H 3.050417 2.717648 2.519599 3.721698 2.136913 9 H 2.471536 2.700052 3.061966 3.696294 2.132628 10 C 4.171458 3.908766 4.203557 4.734247 2.590788 11 H 4.773777 4.280110 4.455487 4.999878 2.897787 12 C 4.665526 4.554542 5.137915 5.219788 3.183754 13 H 4.462667 4.609479 5.267696 5.311834 3.465337 14 H 4.578879 4.348522 5.061073 4.809323 2.933629 15 H 5.744623 5.607449 6.136401 6.265659 4.196768 16 O 3.291844 2.330620 2.583676 2.576424 1.426044 17 O 4.422968 3.592574 3.975896 3.781719 2.319563 18 H 4.780357 3.910536 4.370861 3.828813 2.843356 19 O 4.997105 4.911251 5.029352 5.865658 3.823425 20 O 5.410189 5.211597 5.054494 6.198099 4.289269 6 7 8 9 10 6 H 0.000000 7 C 2.169485 0.000000 8 H 3.054400 1.091087 0.000000 9 H 2.505687 1.093654 1.762382 0.000000 10 C 2.845294 1.521007 2.131359 2.130260 0.000000 11 H 3.249035 2.163987 2.464651 3.045127 1.087379 12 C 2.876397 2.556586 3.467823 2.771134 1.511309 13 H 3.063239 2.776528 3.744831 2.545300 2.157537 14 H 2.358995 2.863596 3.843599 3.213938 2.136755 15 H 3.904692 3.486901 4.265397 3.730165 2.150152 16 O 2.047653 2.456068 2.684406 3.368611 3.098078 17 O 2.423145 3.014248 3.452838 3.965541 2.941698 18 H 2.747963 3.824601 4.289998 4.704066 3.845872 19 O 4.170644 2.409573 2.602553 2.613858 1.464040 20 O 4.894804 2.881256 2.545834 3.255247 2.296429 11 12 13 14 15 11 H 0.000000 12 C 2.159668 0.000000 13 H 3.067075 1.090664 0.000000 14 H 2.488456 1.087812 1.772112 0.000000 15 H 2.499879 1.088643 1.770377 1.763127 0.000000 16 O 2.871728 3.831057 4.426675 3.422440 4.662056 17 O 2.439942 3.341788 4.177633 2.750016 3.942892 18 H 3.381770 4.045072 4.828463 3.265789 4.629235 19 O 2.050007 2.364534 2.658597 3.321856 2.565009 20 O 2.431913 3.535902 3.922457 4.374711 3.705791 16 17 18 19 20 16 O 0.000000 17 O 1.426719 0.000000 18 H 1.865783 0.961830 0.000000 19 O 4.395731 4.329311 5.261307 0.000000 20 O 4.620808 4.707076 5.668693 1.299546 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 -2.066580 -2.099268 1.354316 2 6 0 -2.332540 -1.512511 0.476340 3 1 0 -2.253352 -2.154012 -0.401340 4 1 0 -3.365133 -1.183292 0.575225 5 6 0 -1.398942 -0.321371 0.348267 6 1 0 -1.533805 0.346029 1.204006 7 6 0 0.053827 -0.774482 0.239359 8 1 0 0.146830 -1.423335 -0.632886 9 1 0 0.285241 -1.375319 1.123396 10 6 0 1.100808 0.323372 0.129762 11 1 0 0.974186 0.893132 -0.787698 12 6 0 1.199636 1.232175 1.333242 13 1 0 1.328910 0.654777 2.249456 14 1 0 0.291499 1.825239 1.416282 15 1 0 2.042445 1.913327 1.229086 16 8 0 -1.848048 0.363209 -0.819318 17 8 0 -1.330963 1.692789 -0.800171 18 1 0 -2.142916 2.203258 -0.727570 19 8 0 2.410880 -0.321890 0.026035 20 8 0 2.587622 -0.894564 -1.127059 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2205133 0.9689373 0.8655457 ********************************************************************** 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 -- -19.36468 -19.32218 -19.32186 -19.31370 -10.35651 Alpha occ. eigenvalues -- -10.35062 -10.29505 -10.29062 -10.28716 -1.29994 Alpha occ. eigenvalues -- -1.24668 -1.03396 -0.98663 -0.89046 -0.84728 Alpha occ. eigenvalues -- -0.80344 -0.72109 -0.68641 -0.64349 -0.62130 Alpha occ. eigenvalues -- -0.60201 -0.58986 -0.57133 -0.54375 -0.52871 Alpha occ. eigenvalues -- -0.51682 -0.49845 -0.49097 -0.48969 -0.47467 Alpha occ. eigenvalues -- -0.45424 -0.43625 -0.42903 -0.40366 -0.36670 Alpha occ. eigenvalues -- -0.35903 -0.35339 Alpha virt. eigenvalues -- 0.02439 0.03191 0.03685 0.04332 0.05106 Alpha virt. eigenvalues -- 0.05712 0.05852 0.06331 0.06995 0.07782 Alpha virt. eigenvalues -- 0.08265 0.09148 0.10470 0.10608 0.11000 Alpha virt. eigenvalues -- 0.11732 0.12150 0.12705 0.13011 0.13121 Alpha virt. eigenvalues -- 0.13386 0.14221 0.14511 0.15031 0.15128 Alpha virt. eigenvalues -- 0.15182 0.15735 0.16488 0.16540 0.17626 Alpha virt. eigenvalues -- 0.17878 0.18838 0.19931 0.20465 0.21019 Alpha virt. eigenvalues -- 0.21373 0.22390 0.22706 0.22933 0.23437 Alpha virt. eigenvalues -- 0.23813 0.24191 0.24804 0.25672 0.26045 Alpha virt. eigenvalues -- 0.26251 0.26675 0.26875 0.27590 0.27920 Alpha virt. eigenvalues -- 0.28566 0.28819 0.28899 0.29473 0.30483 Alpha virt. eigenvalues -- 0.31010 0.31345 0.32077 0.32473 0.32617 Alpha virt. eigenvalues -- 0.33177 0.34130 0.34449 0.35049 0.35422 Alpha virt. eigenvalues -- 0.36360 0.37000 0.37454 0.37621 0.38761 Alpha virt. eigenvalues -- 0.38824 0.39377 0.39681 0.39893 0.40564 Alpha virt. eigenvalues -- 0.40780 0.41184 0.41485 0.42277 0.42434 Alpha virt. eigenvalues -- 0.43046 0.43117 0.43275 0.43929 0.44974 Alpha virt. eigenvalues -- 0.44995 0.45475 0.45747 0.46123 0.46811 Alpha virt. eigenvalues -- 0.47425 0.48009 0.48685 0.49406 0.49804 Alpha virt. eigenvalues -- 0.50388 0.50886 0.51945 0.52491 0.52960 Alpha virt. eigenvalues -- 0.53490 0.53701 0.54221 0.54743 0.55370 Alpha virt. eigenvalues -- 0.56469 0.57186 0.57296 0.58268 0.58425 Alpha virt. eigenvalues -- 0.59863 0.60033 0.61436 0.61684 0.61982 Alpha virt. eigenvalues -- 0.62621 0.63370 0.64074 0.64573 0.65087 Alpha virt. eigenvalues -- 0.66102 0.66560 0.67786 0.68388 0.69510 Alpha virt. eigenvalues -- 0.70645 0.71465 0.71800 0.72781 0.73132 Alpha virt. eigenvalues -- 0.74107 0.74720 0.75272 0.76230 0.76843 Alpha virt. eigenvalues -- 0.76928 0.78172 0.79036 0.79392 0.80183 Alpha virt. eigenvalues -- 0.80649 0.81580 0.81806 0.82366 0.82628 Alpha virt. eigenvalues -- 0.83326 0.83941 0.84640 0.84974 0.85835 Alpha virt. eigenvalues -- 0.86373 0.87236 0.87420 0.88429 0.88873 Alpha virt. eigenvalues -- 0.89187 0.89807 0.90910 0.91349 0.91738 Alpha virt. eigenvalues -- 0.92521 0.92796 0.93194 0.94512 0.95196 Alpha virt. eigenvalues -- 0.95392 0.96583 0.97155 0.97573 0.98124 Alpha virt. eigenvalues -- 0.98546 0.99529 1.00342 1.00583 1.01422 Alpha virt. eigenvalues -- 1.01555 1.02525 1.03174 1.03585 1.04344 Alpha virt. eigenvalues -- 1.05482 1.05884 1.06257 1.07061 1.07656 Alpha virt. eigenvalues -- 1.08505 1.08836 1.09557 1.10106 1.10920 Alpha virt. eigenvalues -- 1.12368 1.12465 1.13567 1.13664 1.14149 Alpha virt. eigenvalues -- 1.15147 1.15433 1.16454 1.16697 1.17688 Alpha virt. eigenvalues -- 1.18040 1.19180 1.20536 1.21880 1.22638 Alpha virt. eigenvalues -- 1.23355 1.23676 1.25277 1.25518 1.26361 Alpha virt. eigenvalues -- 1.27305 1.27728 1.28230 1.29011 1.29689 Alpha virt. eigenvalues -- 1.30761 1.32036 1.32771 1.33742 1.33960 Alpha virt. eigenvalues -- 1.35025 1.35753 1.36896 1.38003 1.38331 Alpha virt. eigenvalues -- 1.40169 1.40634 1.41558 1.41800 1.42394 Alpha virt. eigenvalues -- 1.42930 1.43425 1.45337 1.47195 1.47958 Alpha virt. eigenvalues -- 1.48686 1.49339 1.50092 1.50727 1.51368 Alpha virt. eigenvalues -- 1.51644 1.52443 1.53510 1.53945 1.54629 Alpha virt. eigenvalues -- 1.55378 1.56214 1.56877 1.57919 1.58212 Alpha virt. eigenvalues -- 1.58664 1.59423 1.60538 1.61064 1.61445 Alpha virt. eigenvalues -- 1.62387 1.62959 1.63673 1.63865 1.64883 Alpha virt. eigenvalues -- 1.65053 1.66592 1.66939 1.67779 1.69227 Alpha virt. eigenvalues -- 1.69427 1.70540 1.70983 1.72538 1.72960 Alpha virt. eigenvalues -- 1.73992 1.74196 1.74876 1.76107 1.76744 Alpha virt. eigenvalues -- 1.77804 1.78126 1.79633 1.79966 1.80796 Alpha virt. eigenvalues -- 1.81543 1.82780 1.83914 1.85181 1.85272 Alpha virt. eigenvalues -- 1.85453 1.88056 1.88778 1.89753 1.90794 Alpha virt. eigenvalues -- 1.91264 1.91772 1.92357 1.93157 1.93549 Alpha virt. eigenvalues -- 1.95561 1.96970 1.98884 1.99683 2.01089 Alpha virt. eigenvalues -- 2.01990 2.02810 2.03703 2.04611 2.05183 Alpha virt. eigenvalues -- 2.05404 2.07569 2.08477 2.09555 2.10958 Alpha virt. eigenvalues -- 2.11660 2.12196 2.12742 2.13177 2.14546 Alpha virt. eigenvalues -- 2.15083 2.15599 2.17313 2.18138 2.19352 Alpha virt. eigenvalues -- 2.19862 2.21652 2.22110 2.22450 2.24356 Alpha virt. eigenvalues -- 2.25475 2.25951 2.28117 2.29102 2.30725 Alpha virt. eigenvalues -- 2.31251 2.32934 2.33348 2.34601 2.35571 Alpha virt. eigenvalues -- 2.35906 2.38245 2.39698 2.40815 2.41237 Alpha virt. eigenvalues -- 2.44509 2.45286 2.46511 2.47599 2.48844 Alpha virt. eigenvalues -- 2.49254 2.51017 2.51730 2.55041 2.56721 Alpha virt. eigenvalues -- 2.57717 2.59801 2.60263 2.61983 2.64974 Alpha virt. eigenvalues -- 2.65338 2.66278 2.69729 2.71184 2.74097 Alpha virt. eigenvalues -- 2.75005 2.75829 2.77291 2.79978 2.81671 Alpha virt. eigenvalues -- 2.83562 2.84515 2.85397 2.87987 2.89361 Alpha virt. eigenvalues -- 2.91733 2.93303 2.95140 2.98027 2.99747 Alpha virt. eigenvalues -- 3.01742 3.03060 3.04507 3.10510 3.10914 Alpha virt. eigenvalues -- 3.13632 3.14570 3.17006 3.19652 3.20549 Alpha virt. eigenvalues -- 3.20887 3.24589 3.25817 3.26397 3.28338 Alpha virt. eigenvalues -- 3.29813 3.30819 3.32267 3.33878 3.35592 Alpha virt. eigenvalues -- 3.36347 3.37110 3.39074 3.40667 3.42516 Alpha virt. eigenvalues -- 3.43935 3.44994 3.46964 3.47802 3.49205 Alpha virt. eigenvalues -- 3.50468 3.50828 3.52359 3.53580 3.54015 Alpha virt. eigenvalues -- 3.55826 3.57086 3.58642 3.60106 3.62013 Alpha virt. eigenvalues -- 3.63544 3.64655 3.65013 3.66630 3.66943 Alpha virt. eigenvalues -- 3.68004 3.68714 3.71290 3.71960 3.72457 Alpha virt. eigenvalues -- 3.74507 3.75942 3.77549 3.79498 3.80132 Alpha virt. eigenvalues -- 3.81690 3.83039 3.85017 3.86441 3.86924 Alpha virt. eigenvalues -- 3.88636 3.89966 3.92781 3.93715 3.93980 Alpha virt. eigenvalues -- 3.95967 3.97384 3.98311 3.99183 4.01149 Alpha virt. eigenvalues -- 4.02396 4.03693 4.04396 4.06720 4.07179 Alpha virt. eigenvalues -- 4.07814 4.08861 4.09637 4.10196 4.12150 Alpha virt. eigenvalues -- 4.12812 4.15424 4.17007 4.18636 4.19559 Alpha virt. eigenvalues -- 4.21401 4.22611 4.22979 4.24506 4.26344 Alpha virt. eigenvalues -- 4.30090 4.31105 4.32961 4.33419 4.34807 Alpha virt. eigenvalues -- 4.36272 4.38446 4.40434 4.41245 4.42495 Alpha virt. eigenvalues -- 4.43109 4.46080 4.46689 4.49851 4.50171 Alpha virt. eigenvalues -- 4.51645 4.52029 4.55227 4.56802 4.57275 Alpha virt. eigenvalues -- 4.59355 4.60063 4.62233 4.63437 4.64441 Alpha virt. eigenvalues -- 4.65670 4.67868 4.68979 4.69851 4.70805 Alpha virt. eigenvalues -- 4.74286 4.75746 4.76151 4.77298 4.78543 Alpha virt. eigenvalues -- 4.82379 4.83284 4.84592 4.87681 4.88488 Alpha virt. eigenvalues -- 4.90326 4.93288 4.94804 4.95105 4.98415 Alpha virt. eigenvalues -- 4.98820 5.01838 5.02638 5.03732 5.05130 Alpha virt. eigenvalues -- 5.06866 5.07282 5.10167 5.11980 5.12423 Alpha virt. eigenvalues -- 5.13507 5.16005 5.17414 5.20102 5.21005 Alpha virt. eigenvalues -- 5.21590 5.23566 5.24679 5.27363 5.29384 Alpha virt. eigenvalues -- 5.30202 5.30872 5.31510 5.33969 5.35459 Alpha virt. eigenvalues -- 5.37524 5.40290 5.43163 5.43433 5.47642 Alpha virt. eigenvalues -- 5.50836 5.52953 5.55892 5.58326 5.58888 Alpha virt. eigenvalues -- 5.60650 5.63922 5.66823 5.69788 5.71771 Alpha virt. eigenvalues -- 5.78186 5.81247 5.84608 5.85968 5.87202 Alpha virt. eigenvalues -- 5.89333 5.91958 5.94570 5.95860 5.96926 Alpha virt. eigenvalues -- 6.00534 6.03376 6.06299 6.07820 6.09150 Alpha virt. eigenvalues -- 6.19602 6.20478 6.22348 6.25658 6.26893 Alpha virt. eigenvalues -- 6.28723 6.33110 6.36778 6.41373 6.44145 Alpha virt. eigenvalues -- 6.45261 6.48974 6.51455 6.52495 6.52844 Alpha virt. eigenvalues -- 6.57794 6.59963 6.61344 6.62018 6.65399 Alpha virt. eigenvalues -- 6.66803 6.67658 6.69634 6.73954 6.76976 Alpha virt. eigenvalues -- 6.77904 6.80430 6.83330 6.87242 6.91516 Alpha virt. eigenvalues -- 6.91970 6.97845 6.99285 7.00685 7.02567 Alpha virt. eigenvalues -- 7.02963 7.10210 7.12223 7.16040 7.17879 Alpha virt. eigenvalues -- 7.21720 7.24934 7.26406 7.29340 7.33493 Alpha virt. eigenvalues -- 7.38802 7.47783 7.49473 7.62378 7.71693 Alpha virt. eigenvalues -- 7.81668 7.83331 7.97766 8.25492 8.32115 Alpha virt. eigenvalues -- 8.38601 13.48574 15.02228 15.16267 15.75500 Alpha virt. eigenvalues -- 17.47440 17.55648 17.68936 18.11663 19.16805 Beta occ. eigenvalues -- -19.35570 -19.32217 -19.32186 -19.29695 -10.35652 Beta occ. eigenvalues -- -10.35096 -10.29479 -10.29061 -10.28714 -1.27144 Beta occ. eigenvalues -- -1.24666 -1.03386 -0.96235 -0.88283 -0.83668 Beta occ. eigenvalues -- -0.80267 -0.71736 -0.68278 -0.64209 -0.61333 Beta occ. eigenvalues -- -0.58792 -0.57464 -0.56286 -0.52934 -0.51599 Beta occ. eigenvalues -- -0.50118 -0.49355 -0.48998 -0.48330 -0.47300 Beta occ. eigenvalues -- -0.45301 -0.42785 -0.41804 -0.40339 -0.36383 Beta occ. eigenvalues -- -0.33993 Beta virt. eigenvalues -- -0.02345 0.02442 0.03200 0.03682 0.04354 Beta virt. eigenvalues -- 0.05110 0.05764 0.05848 0.06405 0.07032 Beta virt. eigenvalues -- 0.07811 0.08345 0.09149 0.10483 0.10646 Beta virt. eigenvalues -- 0.11028 0.11761 0.12161 0.12763 0.13031 Beta virt. eigenvalues -- 0.13141 0.13477 0.14227 0.14555 0.15043 Beta virt. eigenvalues -- 0.15212 0.15398 0.15755 0.16513 0.16601 Beta virt. eigenvalues -- 0.17675 0.18034 0.18873 0.19969 0.20574 Beta virt. eigenvalues -- 0.21219 0.21471 0.22468 0.22779 0.22970 Beta virt. eigenvalues -- 0.23742 0.24006 0.24305 0.25087 0.25704 Beta virt. eigenvalues -- 0.26167 0.26450 0.26814 0.26903 0.27623 Beta virt. eigenvalues -- 0.27977 0.28647 0.29042 0.29124 0.29657 Beta virt. eigenvalues -- 0.30528 0.31080 0.31437 0.32218 0.32533 Beta virt. eigenvalues -- 0.32698 0.33209 0.34139 0.34482 0.35110 Beta virt. eigenvalues -- 0.35427 0.36391 0.37018 0.37488 0.37726 Beta virt. eigenvalues -- 0.38777 0.38837 0.39389 0.39695 0.39919 Beta virt. eigenvalues -- 0.40575 0.40802 0.41248 0.41525 0.42307 Beta virt. eigenvalues -- 0.42463 0.43079 0.43156 0.43321 0.43931 Beta virt. eigenvalues -- 0.45021 0.45029 0.45502 0.45769 0.46174 Beta virt. eigenvalues -- 0.46851 0.47441 0.48014 0.48714 0.49434 Beta virt. eigenvalues -- 0.49814 0.50469 0.50923 0.51953 0.52493 Beta virt. eigenvalues -- 0.52999 0.53513 0.53768 0.54240 0.54754 Beta virt. eigenvalues -- 0.55406 0.56488 0.57221 0.57338 0.58292 Beta virt. eigenvalues -- 0.58494 0.59900 0.60043 0.61493 0.61724 Beta virt. eigenvalues -- 0.62021 0.62667 0.63409 0.64162 0.64645 Beta virt. eigenvalues -- 0.65125 0.66175 0.66618 0.67830 0.68414 Beta virt. eigenvalues -- 0.69541 0.70698 0.71532 0.71990 0.72915 Beta virt. eigenvalues -- 0.73167 0.74158 0.74761 0.75297 0.76312 Beta virt. eigenvalues -- 0.76849 0.76990 0.78223 0.79137 0.79501 Beta virt. eigenvalues -- 0.80336 0.80709 0.81714 0.81952 0.82442 Beta virt. eigenvalues -- 0.82825 0.83552 0.84088 0.84721 0.85090 Beta virt. eigenvalues -- 0.86013 0.86471 0.87334 0.87499 0.88438 Beta virt. eigenvalues -- 0.88934 0.89295 0.89863 0.90948 0.91369 Beta virt. eigenvalues -- 0.91792 0.92556 0.92911 0.93279 0.94544 Beta virt. eigenvalues -- 0.95340 0.95541 0.96661 0.97182 0.97634 Beta virt. eigenvalues -- 0.98206 0.98671 0.99627 1.00367 1.00655 Beta virt. eigenvalues -- 1.01516 1.01722 1.02565 1.03215 1.03618 Beta virt. eigenvalues -- 1.04396 1.05498 1.05978 1.06505 1.07139 Beta virt. eigenvalues -- 1.07709 1.08549 1.08875 1.09604 1.10140 Beta virt. eigenvalues -- 1.10998 1.12474 1.12499 1.13580 1.13732 Beta virt. eigenvalues -- 1.14176 1.15243 1.15477 1.16487 1.16750 Beta virt. eigenvalues -- 1.17707 1.18105 1.19196 1.20586 1.21936 Beta virt. eigenvalues -- 1.22679 1.23395 1.23716 1.25357 1.25541 Beta virt. eigenvalues -- 1.26373 1.27328 1.27804 1.28357 1.29097 Beta virt. eigenvalues -- 1.29702 1.30810 1.32094 1.32789 1.33887 Beta virt. eigenvalues -- 1.34074 1.35323 1.35779 1.36920 1.38102 Beta virt. eigenvalues -- 1.38354 1.40202 1.40714 1.41639 1.41865 Beta virt. eigenvalues -- 1.42739 1.43113 1.43566 1.45363 1.47257 Beta virt. eigenvalues -- 1.48095 1.48721 1.49415 1.50141 1.50796 Beta virt. eigenvalues -- 1.51416 1.51740 1.52490 1.53620 1.54047 Beta virt. eigenvalues -- 1.54681 1.55455 1.56230 1.56894 1.57994 Beta virt. eigenvalues -- 1.58264 1.58712 1.59449 1.60618 1.61127 Beta virt. eigenvalues -- 1.61573 1.62423 1.63034 1.63719 1.63929 Beta virt. eigenvalues -- 1.64987 1.65084 1.66663 1.67020 1.67836 Beta virt. eigenvalues -- 1.69302 1.69509 1.70595 1.71023 1.72580 Beta virt. eigenvalues -- 1.73035 1.74022 1.74222 1.75041 1.76154 Beta virt. eigenvalues -- 1.76814 1.77891 1.78204 1.79666 1.80005 Beta virt. eigenvalues -- 1.80846 1.81579 1.82827 1.84040 1.85254 Beta virt. eigenvalues -- 1.85333 1.85586 1.88116 1.88812 1.89869 Beta virt. eigenvalues -- 1.90861 1.91363 1.91908 1.92430 1.93283 Beta virt. eigenvalues -- 1.93713 1.95677 1.97049 1.99096 1.99835 Beta virt. eigenvalues -- 2.01291 2.02066 2.03157 2.03820 2.04771 Beta virt. eigenvalues -- 2.05513 2.05673 2.08089 2.08502 2.10246 Beta virt. eigenvalues -- 2.11236 2.11801 2.12327 2.12958 2.13800 Beta virt. eigenvalues -- 2.14849 2.15621 2.15805 2.17515 2.18486 Beta virt. eigenvalues -- 2.19695 2.20032 2.22009 2.22582 2.22989 Beta virt. eigenvalues -- 2.24677 2.25824 2.26266 2.28362 2.29484 Beta virt. eigenvalues -- 2.31102 2.31720 2.33031 2.33763 2.34971 Beta virt. eigenvalues -- 2.35853 2.36038 2.38453 2.39803 2.41034 Beta virt. eigenvalues -- 2.41634 2.44654 2.45405 2.46636 2.47892 Beta virt. eigenvalues -- 2.49112 2.49409 2.51167 2.51927 2.55281 Beta virt. eigenvalues -- 2.56907 2.57868 2.59943 2.60474 2.62195 Beta virt. eigenvalues -- 2.65255 2.65594 2.66468 2.70171 2.71584 Beta virt. eigenvalues -- 2.74223 2.75142 2.76208 2.77547 2.80385 Beta virt. eigenvalues -- 2.81862 2.83666 2.84798 2.85476 2.88198 Beta virt. eigenvalues -- 2.89458 2.91958 2.93408 2.95352 2.98462 Beta virt. eigenvalues -- 2.99965 3.02149 3.03476 3.04735 3.10634 Beta virt. eigenvalues -- 3.11224 3.13756 3.14669 3.17081 3.19770 Beta virt. eigenvalues -- 3.20608 3.20970 3.24684 3.26167 3.27132 Beta virt. eigenvalues -- 3.28925 3.30070 3.30944 3.32292 3.34395 Beta virt. eigenvalues -- 3.35638 3.36386 3.37365 3.39216 3.40966 Beta virt. eigenvalues -- 3.42772 3.44016 3.45033 3.47021 3.47889 Beta virt. eigenvalues -- 3.49263 3.50575 3.50864 3.52391 3.53658 Beta virt. eigenvalues -- 3.54223 3.55977 3.57141 3.58720 3.60146 Beta virt. eigenvalues -- 3.62070 3.63642 3.64678 3.65093 3.66674 Beta virt. eigenvalues -- 3.66970 3.68045 3.68750 3.71374 3.72017 Beta virt. eigenvalues -- 3.72499 3.74548 3.75956 3.77590 3.79528 Beta virt. eigenvalues -- 3.80172 3.81734 3.83061 3.85056 3.86491 Beta virt. eigenvalues -- 3.86960 3.88695 3.90060 3.92894 3.93747 Beta virt. eigenvalues -- 3.94114 3.96080 3.97405 3.98389 3.99381 Beta virt. eigenvalues -- 4.01240 4.02449 4.03731 4.04444 4.06770 Beta virt. eigenvalues -- 4.07222 4.07863 4.08966 4.09724 4.10227 Beta virt. eigenvalues -- 4.12277 4.12858 4.15624 4.17077 4.18702 Beta virt. eigenvalues -- 4.19709 4.21447 4.22752 4.23059 4.24617 Beta virt. eigenvalues -- 4.26504 4.30185 4.31436 4.33051 4.33636 Beta virt. eigenvalues -- 4.34903 4.36594 4.39145 4.41181 4.41491 Beta virt. eigenvalues -- 4.43067 4.43290 4.46154 4.47104 4.49875 Beta virt. eigenvalues -- 4.50344 4.51961 4.52278 4.55350 4.56919 Beta virt. eigenvalues -- 4.57460 4.59706 4.60163 4.62649 4.63623 Beta virt. eigenvalues -- 4.64554 4.65995 4.68315 4.69017 4.69922 Beta virt. eigenvalues -- 4.71335 4.74644 4.75791 4.76363 4.77788 Beta virt. eigenvalues -- 4.78974 4.82546 4.83766 4.84714 4.87880 Beta virt. eigenvalues -- 4.88761 4.90388 4.93390 4.94839 4.95288 Beta virt. eigenvalues -- 4.98491 4.98913 5.01982 5.02689 5.03809 Beta virt. eigenvalues -- 5.05263 5.06933 5.07322 5.10197 5.12076 Beta virt. eigenvalues -- 5.12462 5.13532 5.16097 5.17450 5.20202 Beta virt. eigenvalues -- 5.21041 5.21623 5.23651 5.24707 5.27409 Beta virt. eigenvalues -- 5.29460 5.30230 5.30937 5.31556 5.34028 Beta virt. eigenvalues -- 5.35482 5.37572 5.40414 5.43178 5.43478 Beta virt. eigenvalues -- 5.47733 5.50907 5.53052 5.55953 5.58470 Beta virt. eigenvalues -- 5.58950 5.60745 5.63957 5.66899 5.69893 Beta virt. eigenvalues -- 5.71991 5.78336 5.81328 5.84834 5.86358 Beta virt. eigenvalues -- 5.87363 5.90081 5.92266 5.94806 5.96321 Beta virt. eigenvalues -- 5.98033 6.01030 6.03694 6.06619 6.08178 Beta virt. eigenvalues -- 6.09926 6.19802 6.21907 6.24632 6.27673 Beta virt. eigenvalues -- 6.29279 6.30944 6.33379 6.37158 6.41556 Beta virt. eigenvalues -- 6.44364 6.45645 6.50146 6.52420 6.53658 Beta virt. eigenvalues -- 6.54391 6.57986 6.60197 6.62160 6.63372 Beta virt. eigenvalues -- 6.66724 6.67523 6.67938 6.71311 6.74498 Beta virt. eigenvalues -- 6.77159 6.83103 6.83512 6.85460 6.87641 Beta virt. eigenvalues -- 6.91549 6.93439 6.99635 7.01513 7.02111 Beta virt. eigenvalues -- 7.02827 7.04290 7.10331 7.12269 7.18477 Beta virt. eigenvalues -- 7.19488 7.23265 7.25157 7.27458 7.32012 Beta virt. eigenvalues -- 7.33799 7.40037 7.49455 7.50962 7.62392 Beta virt. eigenvalues -- 7.71699 7.82400 7.83603 7.99002 8.25499 Beta virt. eigenvalues -- 8.33035 8.38710 13.51476 15.02262 15.17641 Beta virt. eigenvalues -- 15.75502 17.47448 17.55643 17.68941 18.11672 Beta virt. eigenvalues -- 19.16817 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.377076 0.373116 -0.005612 -0.006495 0.003732 0.010740 2 C 0.373116 6.322359 0.414145 0.456974 -0.320476 -0.132976 3 H -0.005612 0.414145 0.395685 0.002082 -0.043222 -0.006404 4 H -0.006495 0.456974 0.002082 0.380904 -0.057196 -0.025859 5 C 0.003732 -0.320476 -0.043222 -0.057196 5.680718 0.414478 6 H 0.010740 -0.132976 -0.006404 -0.025859 0.414478 0.568474 7 C 0.020794 0.046885 -0.019802 -0.003300 -0.113905 -0.027179 8 H 0.000025 -0.049287 -0.037629 -0.004052 -0.046893 0.006335 9 H -0.028861 0.017695 0.007051 0.003702 0.025251 -0.021043 10 C -0.006779 0.007239 0.013394 0.000613 -0.035057 -0.026449 11 H -0.000603 0.002820 0.000323 0.000416 -0.016055 -0.009426 12 C 0.001552 -0.012195 -0.001522 -0.001271 -0.017836 0.006732 13 H 0.000355 0.001427 -0.000259 -0.000030 0.001861 -0.000404 14 H 0.000984 -0.000959 -0.000767 -0.000628 -0.001412 -0.005999 15 H -0.000091 -0.000650 0.000189 -0.000052 -0.002443 0.002832 16 O -0.010062 0.049143 0.022681 0.021258 -0.249142 -0.084924 17 O -0.001702 -0.007181 -0.002990 0.002056 -0.094656 -0.007575 18 H 0.000778 0.000149 -0.000809 -0.000917 0.015638 0.017667 19 O -0.000340 0.001320 0.000458 -0.000015 0.006940 0.003682 20 O 0.000931 0.001633 0.000404 0.000142 -0.024393 -0.000082 7 8 9 10 11 12 1 H 0.020794 0.000025 -0.028861 -0.006779 -0.000603 0.001552 2 C 0.046885 -0.049287 0.017695 0.007239 0.002820 -0.012195 3 H -0.019802 -0.037629 0.007051 0.013394 0.000323 -0.001522 4 H -0.003300 -0.004052 0.003702 0.000613 0.000416 -0.001271 5 C -0.113905 -0.046893 0.025251 -0.035057 -0.016055 -0.017836 6 H -0.027179 0.006335 -0.021043 -0.026449 -0.009426 0.006732 7 C 6.084364 0.435978 0.194409 -0.180273 -0.032902 0.079629 8 H 0.435978 0.628185 -0.079864 -0.113754 -0.004560 0.030363 9 H 0.194409 -0.079864 0.682802 -0.019768 -0.002994 -0.059729 10 C -0.180273 -0.113754 -0.019768 5.997478 0.239866 -0.253538 11 H -0.032902 -0.004560 -0.002994 0.239866 0.585651 -0.058288 12 C 0.079629 0.030363 -0.059729 -0.253538 -0.058288 6.142797 13 H -0.019259 0.008113 -0.036142 -0.021666 -0.002422 0.410498 14 H 0.014964 0.003466 0.008971 0.008437 0.001595 0.293200 15 H -0.001624 -0.000468 -0.007096 -0.034763 -0.038645 0.477001 16 O 0.116470 0.019611 -0.009098 0.031136 0.025064 0.006580 17 O 0.056523 -0.000042 0.007783 -0.026219 -0.015205 -0.016365 18 H -0.019248 0.001139 -0.001195 0.005151 0.002979 0.004818 19 O 0.025977 -0.010468 0.020634 -0.080354 -0.067108 0.006721 20 O 0.050001 -0.029907 -0.021412 -0.095930 0.063069 -0.006823 13 14 15 16 17 18 1 H 0.000355 0.000984 -0.000091 -0.010062 -0.001702 0.000778 2 C 0.001427 -0.000959 -0.000650 0.049143 -0.007181 0.000149 3 H -0.000259 -0.000767 0.000189 0.022681 -0.002990 -0.000809 4 H -0.000030 -0.000628 -0.000052 0.021258 0.002056 -0.000917 5 C 0.001861 -0.001412 -0.002443 -0.249142 -0.094656 0.015638 6 H -0.000404 -0.005999 0.002832 -0.084924 -0.007575 0.017667 7 C -0.019259 0.014964 -0.001624 0.116470 0.056523 -0.019248 8 H 0.008113 0.003466 -0.000468 0.019611 -0.000042 0.001139 9 H -0.036142 0.008971 -0.007096 -0.009098 0.007783 -0.001195 10 C -0.021666 0.008437 -0.034763 0.031136 -0.026219 0.005151 11 H -0.002422 0.001595 -0.038645 0.025064 -0.015205 0.002979 12 C 0.410498 0.293200 0.477001 0.006580 -0.016365 0.004818 13 H 0.413325 -0.025321 0.008197 0.001035 -0.000854 0.000121 14 H -0.025321 0.397323 -0.034267 -0.000894 -0.010436 -0.003157 15 H 0.008197 -0.034267 0.435617 -0.000983 -0.002149 0.000736 16 O 0.001035 -0.000894 -0.000983 8.773674 -0.187560 0.012651 17 O -0.000854 -0.010436 -0.002149 -0.187560 8.445921 0.075847 18 H 0.000121 -0.003157 0.000736 0.012651 0.075847 0.794964 19 O 0.007966 -0.005675 0.032514 -0.005701 0.004137 -0.000694 20 O -0.002696 -0.001598 -0.004610 0.001516 0.000674 0.000098 19 20 1 H -0.000340 0.000931 2 C 0.001320 0.001633 3 H 0.000458 0.000404 4 H -0.000015 0.000142 5 C 0.006940 -0.024393 6 H 0.003682 -0.000082 7 C 0.025977 0.050001 8 H -0.010468 -0.029907 9 H 0.020634 -0.021412 10 C -0.080354 -0.095930 11 H -0.067108 0.063069 12 C 0.006721 -0.006823 13 H 0.007966 -0.002696 14 H -0.005675 -0.001598 15 H 0.032514 -0.004610 16 O -0.005701 0.001516 17 O 0.004137 0.000674 18 H -0.000694 0.000098 19 O 8.613329 -0.282371 20 O -0.282371 8.734752 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004838 0.000007 0.000212 -0.000639 0.002850 0.001594 2 C 0.000007 0.000284 0.000576 0.000062 -0.003273 0.000970 3 H 0.000212 0.000576 -0.000875 0.000401 0.001619 -0.000301 4 H -0.000639 0.000062 0.000401 -0.000066 -0.001888 0.000219 5 C 0.002850 -0.003273 0.001619 -0.001888 -0.018420 0.004401 6 H 0.001594 0.000970 -0.000301 0.000219 0.004401 0.003376 7 C -0.001800 0.009662 -0.000009 0.002018 0.013468 -0.003631 8 H -0.003149 -0.004203 -0.001423 0.000207 0.002739 -0.002733 9 H -0.004813 -0.003218 -0.000955 0.000388 0.002161 -0.002981 10 C 0.001127 -0.000303 0.000199 -0.000317 -0.002618 0.002264 11 H 0.000205 0.000138 0.000217 -0.000115 -0.002554 0.000648 12 C -0.000513 0.000006 0.000040 0.000029 -0.002286 -0.001623 13 H 0.000093 -0.000058 0.000047 -0.000043 -0.000985 -0.000412 14 H -0.000290 -0.000366 -0.000092 0.000059 0.001954 -0.000886 15 H 0.000019 0.000118 -0.000008 0.000012 0.000033 -0.000045 16 O 0.000009 0.000087 -0.000112 0.000170 0.003267 -0.001018 17 O 0.000181 0.000072 0.000278 -0.000130 -0.003411 0.001009 18 H -0.000028 -0.000018 -0.000043 0.000040 0.000816 -0.000275 19 O -0.000435 -0.000846 -0.000294 0.000063 0.003332 -0.000255 20 O 0.000227 0.001059 0.000221 0.000011 -0.000170 0.000014 7 8 9 10 11 12 1 H -0.001800 -0.003149 -0.004813 0.001127 0.000205 -0.000513 2 C 0.009662 -0.004203 -0.003218 -0.000303 0.000138 0.000006 3 H -0.000009 -0.001423 -0.000955 0.000199 0.000217 0.000040 4 H 0.002018 0.000207 0.000388 -0.000317 -0.000115 0.000029 5 C 0.013468 0.002739 0.002161 -0.002618 -0.002554 -0.002286 6 H -0.003631 -0.002733 -0.002981 0.002264 0.000648 -0.001623 7 C 0.062721 -0.040253 -0.044033 0.025939 0.001337 -0.002305 8 H -0.040253 0.029238 0.021458 -0.003951 -0.000856 0.000601 9 H -0.044033 0.021458 0.041176 -0.013956 -0.001104 -0.001625 10 C 0.025939 -0.003951 -0.013956 -0.020054 0.013908 -0.008126 11 H 0.001337 -0.000856 -0.001104 0.013908 -0.000208 -0.003473 12 C -0.002305 0.000601 -0.001625 -0.008126 -0.003473 0.017205 13 H 0.002414 -0.000077 -0.000439 0.000074 0.000081 0.001369 14 H -0.007011 0.001523 0.003346 0.004167 -0.000047 -0.004244 15 H 0.003041 -0.000480 -0.001500 -0.007427 0.000463 0.004233 16 O -0.002859 -0.000183 -0.000257 0.000447 0.000372 -0.000018 17 O 0.003644 -0.000928 -0.000701 0.000321 -0.001111 0.000555 18 H -0.000799 0.000101 0.000050 0.000240 0.000026 -0.000114 19 O -0.017067 0.008646 0.023397 -0.033726 -0.003701 0.008834 20 O 0.009807 -0.008400 -0.013916 0.025660 -0.005779 -0.002712 13 14 15 16 17 18 1 H 0.000093 -0.000290 0.000019 0.000009 0.000181 -0.000028 2 C -0.000058 -0.000366 0.000118 0.000087 0.000072 -0.000018 3 H 0.000047 -0.000092 -0.000008 -0.000112 0.000278 -0.000043 4 H -0.000043 0.000059 0.000012 0.000170 -0.000130 0.000040 5 C -0.000985 0.001954 0.000033 0.003267 -0.003411 0.000816 6 H -0.000412 -0.000886 -0.000045 -0.001018 0.001009 -0.000275 7 C 0.002414 -0.007011 0.003041 -0.002859 0.003644 -0.000799 8 H -0.000077 0.001523 -0.000480 -0.000183 -0.000928 0.000101 9 H -0.000439 0.003346 -0.001500 -0.000257 -0.000701 0.000050 10 C 0.000074 0.004167 -0.007427 0.000447 0.000321 0.000240 11 H 0.000081 -0.000047 0.000463 0.000372 -0.001111 0.000026 12 C 0.001369 -0.004244 0.004233 -0.000018 0.000555 -0.000114 13 H -0.004261 0.003177 -0.001753 0.000090 0.000030 0.000004 14 H 0.003177 0.001168 -0.002246 0.000075 -0.000166 -0.000016 15 H -0.001753 -0.002246 0.003802 -0.000146 0.000292 -0.000027 16 O 0.000090 0.000075 -0.000146 0.000088 0.000380 -0.000208 17 O 0.000030 -0.000166 0.000292 0.000380 -0.001079 0.000675 18 H 0.000004 -0.000016 -0.000027 -0.000208 0.000675 -0.000437 19 O -0.000282 -0.000840 0.001739 -0.000311 0.000264 -0.000037 20 O 0.000012 0.000282 -0.000009 0.000170 -0.000224 0.000018 19 20 1 H -0.000435 0.000227 2 C -0.000846 0.001059 3 H -0.000294 0.000221 4 H 0.000063 0.000011 5 C 0.003332 -0.000170 6 H -0.000255 0.000014 7 C -0.017067 0.009807 8 H 0.008646 -0.008400 9 H 0.023397 -0.013916 10 C -0.033726 0.025660 11 H -0.003701 -0.005779 12 C 0.008834 -0.002712 13 H -0.000282 0.000012 14 H -0.000840 0.000282 15 H 0.001739 -0.000009 16 O -0.000311 0.000170 17 O 0.000264 -0.000224 18 H -0.000037 0.000018 19 O 0.467800 -0.164835 20 O -0.164835 0.863637 Mulliken charges and spin densities: 1 2 1 H 0.270462 -0.000305 2 C -1.171181 0.000754 3 H 0.262605 -0.000302 4 H 0.231669 0.000480 5 C 0.874067 0.001035 6 H 0.317378 0.000334 7 C -0.708501 0.014285 8 H 0.243709 -0.002122 9 H 0.318905 0.002477 10 C 0.591233 -0.016130 11 H 0.326424 -0.001553 12 C -1.032324 0.005831 13 H 0.256155 -0.000919 14 H 0.362171 -0.000454 15 H 0.170754 0.000110 16 O -0.532456 0.000043 17 O -0.220006 -0.000051 18 H 0.093284 -0.000032 19 O -0.270951 0.291446 20 O -0.383398 0.705074 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.406445 0.000627 5 C 1.191446 0.001369 7 C -0.145887 0.014639 10 C 0.917658 -0.017684 12 C -0.243244 0.004568 16 O -0.532456 0.000043 17 O -0.126722 -0.000083 19 O -0.270951 0.291446 20 O -0.383398 0.705074 Electronic spatial extent (au): = 1451.5060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3516 Y= 1.3570 Z= 2.6255 Tot= 4.4685 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.8371 YY= -50.0765 ZZ= -56.4601 XY= 1.1994 XZ= 0.9684 YZ= -1.1188 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7125 YY= 5.0480 ZZ= -1.3355 XY= 1.1994 XZ= 0.9684 YZ= -1.1188 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.0417 YYY= 14.7049 ZZZ= -4.3516 XYY= -12.4796 XXY= 22.0904 XXZ= 5.3722 XZZ= 0.7502 YZZ= 0.8652 YYZ= -3.8825 XYZ= -0.4875 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1120.2243 YYYY= -407.7397 ZZZZ= -275.7775 XXXY= -21.9323 XXXZ= 15.6753 YYYX= -48.9203 YYYZ= -10.1148 ZZZX= 1.5604 ZZZY= -6.2364 XXYY= -221.8692 XXZZ= -235.8060 YYZZ= -116.2333 XXYZ= -16.0273 YYXZ= 11.6374 ZZXY= -4.5395 N-N= 4.986219632896D+02 E-N=-2.164271679809D+03 KE= 4.950177444528D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00001 -0.03589 -0.01281 -0.01197 2 C(13) 0.00083 0.92922 0.33157 0.30996 3 H(1) -0.00001 -0.02787 -0.00995 -0.00930 4 H(1) 0.00009 0.39353 0.14042 0.13127 5 C(13) -0.00027 -0.30541 -0.10898 -0.10187 6 H(1) 0.00010 0.45840 0.16357 0.15291 7 C(13) 0.00483 5.43388 1.93894 1.81255 8 H(1) -0.00025 -1.13915 -0.40648 -0.37998 9 H(1) -0.00019 -0.82917 -0.29587 -0.27658 10 C(13) -0.01017 -11.43224 -4.07931 -3.81339 11 H(1) 0.00304 13.60780 4.85560 4.53907 12 C(13) 0.00039 0.43602 0.15558 0.14544 13 H(1) -0.00012 -0.52758 -0.18825 -0.17598 14 H(1) -0.00035 -1.55969 -0.55654 -0.52026 15 H(1) -0.00010 -0.45523 -0.16244 -0.15185 16 O(17) -0.00003 0.02086 0.00744 0.00696 17 O(17) 0.00033 -0.19903 -0.07102 -0.06639 18 H(1) -0.00001 -0.03195 -0.01140 -0.01066 19 O(17) 0.04038 -24.47599 -8.73364 -8.16431 20 O(17) 0.03959 -24.00154 -8.56435 -8.00605 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001325 -0.000780 -0.000545 2 Atom 0.002331 -0.000941 -0.001389 3 Atom 0.001977 -0.000830 -0.001147 4 Atom 0.001296 -0.000658 -0.000638 5 Atom 0.004431 -0.002440 -0.001991 6 Atom 0.002080 -0.001269 -0.000812 7 Atom 0.012929 -0.000074 -0.012856 8 Atom 0.013902 -0.007277 -0.006626 9 Atom 0.003587 -0.003486 -0.000101 10 Atom 0.010630 -0.003419 -0.007211 11 Atom 0.005658 0.003007 -0.008665 12 Atom -0.001780 -0.000299 0.002078 13 Atom -0.002439 -0.002036 0.004475 14 Atom -0.000005 0.000610 -0.000605 15 Atom -0.004372 0.004733 -0.000361 16 Atom 0.002854 -0.001074 -0.001779 17 Atom 0.001659 -0.000203 -0.001456 18 Atom 0.000999 -0.000134 -0.000865 19 Atom -0.420603 0.967850 -0.547248 20 Atom -0.783152 1.741292 -0.958140 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000789 -0.001082 -0.000409 2 Atom 0.001277 -0.000934 -0.000277 3 Atom 0.001007 -0.000163 0.000067 4 Atom 0.000123 -0.000409 -0.000030 5 Atom -0.000167 -0.001078 0.000248 6 Atom -0.001063 -0.001695 0.000500 7 Atom 0.015828 0.001000 0.006555 8 Atom 0.005017 -0.002290 0.001268 9 Atom 0.003355 -0.006685 -0.003278 10 Atom -0.009514 -0.005766 0.005724 11 Atom -0.014500 0.001722 -0.000056 12 Atom -0.004723 -0.005894 0.005773 13 Atom -0.001723 -0.003837 0.004029 14 Atom -0.002726 -0.002163 0.002228 15 Atom -0.001798 -0.001352 0.006487 16 Atom -0.001646 0.000279 -0.000039 17 Atom -0.002141 0.000072 -0.000124 18 Atom -0.001158 0.000027 -0.000027 19 Atom 0.788249 -0.345721 -0.757551 20 Atom 1.509896 -0.616200 -1.358910 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.581 -0.207 -0.194 0.0675 0.7286 0.6816 1 H(1) Bbb -0.0010 -0.536 -0.191 -0.179 -0.4936 0.6181 -0.6119 Bcc 0.0021 1.117 0.399 0.373 0.8671 0.2951 -0.4013 Baa -0.0016 -0.216 -0.077 -0.072 0.2583 -0.0946 0.9614 2 C(13) Bbb -0.0014 -0.184 -0.066 -0.061 -0.2829 0.9441 0.1689 Bcc 0.0030 0.401 0.143 0.134 0.9237 0.3157 -0.2171 Baa -0.0013 -0.676 -0.241 -0.225 0.2426 -0.6669 0.7045 3 H(1) Bbb -0.0010 -0.555 -0.198 -0.185 -0.1886 0.6799 0.7086 Bcc 0.0023 1.231 0.439 0.410 0.9516 0.3048 -0.0391 Baa -0.0007 -0.385 -0.137 -0.128 0.1929 0.0868 0.9774 4 H(1) Bbb -0.0007 -0.355 -0.127 -0.118 -0.0774 0.9943 -0.0730 Bcc 0.0014 0.740 0.264 0.247 0.9782 0.0616 -0.1985 Baa -0.0026 -0.344 -0.123 -0.115 -0.0528 0.8768 -0.4779 5 C(13) Bbb -0.0020 -0.275 -0.098 -0.092 0.1561 0.4799 0.8633 Bcc 0.0046 0.619 0.221 0.206 0.9863 -0.0290 -0.1622 Baa -0.0016 -0.852 -0.304 -0.284 0.2850 -0.4018 0.8703 6 H(1) Bbb -0.0016 -0.841 -0.300 -0.280 0.3854 0.8793 0.2798 Bcc 0.0032 1.693 0.604 0.565 0.8776 -0.2557 -0.4054 Baa -0.0171 -2.292 -0.818 -0.765 0.2641 -0.5509 0.7917 7 C(13) Bbb -0.0070 -0.940 -0.336 -0.314 -0.5163 0.6126 0.5985 Bcc 0.0241 3.233 1.154 1.078 0.8147 0.5668 0.1226 Baa -0.0095 -5.076 -1.811 -1.693 -0.2266 0.8128 -0.5367 8 H(1) Bbb -0.0057 -3.038 -1.084 -1.013 -0.0409 0.5426 0.8390 Bcc 0.0152 8.114 2.895 2.706 0.9731 0.2121 -0.0897 Baa -0.0057 -3.029 -1.081 -1.010 0.2903 0.6313 0.7191 9 H(1) Bbb -0.0046 -2.443 -0.872 -0.815 -0.5992 0.7059 -0.3778 Bcc 0.0103 5.473 1.953 1.825 0.7461 0.3212 -0.5832 Baa -0.0114 -1.531 -0.546 -0.511 -0.0749 -0.6379 0.7664 10 C(13) Bbb -0.0064 -0.862 -0.308 -0.288 0.5388 0.6208 0.5694 Bcc 0.0178 2.394 0.854 0.798 0.8391 -0.4556 -0.2973 Baa -0.0108 -5.776 -2.061 -1.927 0.6101 0.6377 -0.4702 11 H(1) Bbb -0.0081 -4.338 -1.548 -1.447 0.2857 0.3764 0.8813 Bcc 0.0190 10.114 3.609 3.374 0.7390 -0.6721 0.0474 Baa -0.0062 -0.830 -0.296 -0.277 0.8632 0.2818 0.4190 12 C(13) Bbb -0.0050 -0.671 -0.239 -0.224 0.0390 0.7901 -0.6117 Bcc 0.0112 1.501 0.536 0.501 -0.5034 0.5444 0.6710 Baa -0.0042 -2.220 -0.792 -0.741 0.8454 -0.2291 0.4825 13 H(1) Bbb -0.0039 -2.091 -0.746 -0.698 0.3840 0.8886 -0.2510 Bcc 0.0081 4.311 1.538 1.438 -0.3712 0.3975 0.8392 Baa -0.0025 -1.348 -0.481 -0.450 0.7899 0.3114 0.5283 14 H(1) Bbb -0.0023 -1.224 -0.437 -0.408 0.1842 0.7012 -0.6888 Bcc 0.0048 2.572 0.918 0.858 -0.5849 0.6414 0.4965 Baa -0.0049 -2.596 -0.926 -0.866 0.6127 -0.3606 0.7033 15 H(1) Bbb -0.0047 -2.483 -0.886 -0.828 0.7740 0.4536 -0.4418 Bcc 0.0095 5.079 1.812 1.694 -0.1597 0.8150 0.5570 Baa -0.0018 0.132 0.047 0.044 -0.1738 -0.3365 0.9255 16 O(17) Bbb -0.0016 0.119 0.043 0.040 0.2977 0.8779 0.3751 Bcc 0.0035 -0.251 -0.090 -0.084 0.9387 -0.3407 0.0524 Baa -0.0016 0.118 0.042 0.039 0.5053 0.7883 0.3511 17 O(17) Bbb -0.0014 0.104 0.037 0.035 -0.2148 -0.2792 0.9359 Bcc 0.0031 -0.222 -0.079 -0.074 0.8358 -0.5484 0.0283 Baa -0.0009 -0.465 -0.166 -0.155 0.2656 0.4487 0.8533 18 H(1) Bbb -0.0009 -0.454 -0.162 -0.152 0.4582 0.7200 -0.5212 Bcc 0.0017 0.919 0.328 0.307 0.8483 -0.5294 0.0144 Baa -0.8642 62.535 22.314 20.860 0.1769 0.3101 0.9341 19 O(17) Bbb -0.7767 56.198 20.053 18.746 0.9057 -0.4228 -0.0311 Bcc 1.6409 -118.734 -42.367 -39.605 0.3852 0.8515 -0.3557 Baa -1.5263 110.442 39.409 36.840 -0.2218 0.4600 0.8597 20 O(17) Bbb -1.4820 107.236 38.264 35.770 0.8914 -0.2616 0.3700 Bcc 3.0083 -217.678 -77.673 -72.610 0.3951 0.8485 -0.3521 --------------------------------------------------------------------------------- 1\1\GINC-NODE361\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-2.098312 6955,-2.0853847143,1.3326939337\C,-2.3524374976,-1.4900881393,0.456963 8021\H,-2.2772665057,-2.1273832552,-0.4241275503\H,-3.3811719746,-1.14 81575019,0.5528791851\C,-1.4029682794,-0.3103635638,0.3404277381\H,-1. 5333703673,0.3536750365,1.1994668339\C,0.0443560061,-0.7815378845,0.23 57561525\H,0.1332199565,-1.426394324,-0.6398777506\H,0.2637275012,-1.3 905027184,1.1172984978\C,1.1059056005,0.3033380136,0.1376816721\H,0.99 10775128,0.880072683,-0.7769679871\C,1.2105979205,1.2036938899,1.34700 1296\H,1.3279854693,0.6192950417,2.2603723795\H,0.3097810429,1.8079298 031,1.4292347453\H,2.062603336,1.8745126091,1.2509164274\O,-1.83755996 63,0.3868131217,-0.8251948271\O,-1.3034945248,1.7094731926,-0.79567759 56\H,-2.1091491675,2.2299426234,-0.7239160585\O,2.4080472382,-0.358156 4026,0.036368277\O,2.5829843948,-0.9262695105,-1.1192541714\\Version=E M64L-G09RevD.01\State=2-A\HF=-497.8649635\S2=0.754627\S2-1=0.\S2A=0.75 0014\RMSD=8.941e-09\RMSF=6.205e-06\Dipole=-1.3166187,0.5447896,1.02980 21\Quadrupole=-2.742958,3.7387304,-0.9957723,0.9752186,0.7065148,-0.80 8473\PG=C01 [X(C5H11O4)]\\@ ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 2 days 5 hours 15 minutes 56.4 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 03:50:35 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-rs-r007.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.0983126955,-2.0853847143,1.3326939337 C,0,-2.3524374976,-1.4900881393,0.4569638021 H,0,-2.2772665057,-2.1273832552,-0.4241275503 H,0,-3.3811719746,-1.1481575019,0.5528791851 C,0,-1.4029682794,-0.3103635638,0.3404277381 H,0,-1.5333703673,0.3536750365,1.1994668339 C,0,0.0443560061,-0.7815378845,0.2357561525 H,0,0.1332199565,-1.426394324,-0.6398777506 H,0,0.2637275012,-1.3905027184,1.1172984978 C,0,1.1059056005,0.3033380136,0.1376816721 H,0,0.9910775128,0.880072683,-0.7769679871 C,0,1.2105979205,1.2036938899,1.347001296 H,0,1.3279854693,0.6192950417,2.2603723795 H,0,0.3097810429,1.8079298031,1.4292347453 H,0,2.062603336,1.8745126091,1.2509164274 O,0,-1.8375599663,0.3868131217,-0.8251948271 O,0,-1.3034945248,1.7094731926,-0.7956775956 H,0,-2.1091491675,2.2299426234,-0.7239160585 O,0,2.4080472382,-0.3581564026,0.036368277 O,0,2.5829843948,-0.9262695105,-1.1192541714 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.09 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5188 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0936 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5257 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.426 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0911 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0937 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.521 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0874 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5113 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.464 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0907 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0878 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0886 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4267 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9618 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2995 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.3209 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.7516 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.9031 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6705 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.4262 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.71 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.6841 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 111.0028 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 104.5924 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.7652 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 107.9917 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 112.5821 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.3515 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 107.8752 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 116.502 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.5451 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.2379 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.0072 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 111.0291 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 114.9403 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 107.6341 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 111.3713 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.9834 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 105.2443 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.9989 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.5141 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.5293 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.8715 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.6539 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.2097 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.7986 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 100.9324 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.2586 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -64.1072 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 58.6229 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -179.7092 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 176.4487 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -60.8212 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 60.8467 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 56.0508 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 178.781 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -59.5511 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 58.7693 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -57.3793 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -178.9647 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -179.1279 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 64.7235 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -56.8618 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -58.0996 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -174.2482 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 64.1664 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 162.0073 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 45.2313 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -77.3697 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -63.9835 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 63.5588 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -179.5628 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 58.3419 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -174.1158 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -57.2373 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) 174.5007 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) -57.957 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 58.9215 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 52.7696 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -67.4689 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 173.405 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -179.8613 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 59.9001 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -59.2259 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -65.4604 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 174.3011 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 55.1751 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 71.8142 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -47.0495 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -165.1454 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -115.3342 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 -2.098313 -2.085385 1.332694 2 6 0 -2.352437 -1.490088 0.456964 3 1 0 -2.277267 -2.127383 -0.424128 4 1 0 -3.381172 -1.148158 0.552879 5 6 0 -1.402968 -0.310364 0.340428 6 1 0 -1.533370 0.353675 1.199467 7 6 0 0.044356 -0.781538 0.235756 8 1 0 0.133220 -1.426394 -0.639878 9 1 0 0.263728 -1.390503 1.117298 10 6 0 1.105906 0.303338 0.137682 11 1 0 0.991078 0.880073 -0.776968 12 6 0 1.210598 1.203694 1.347001 13 1 0 1.327985 0.619295 2.260372 14 1 0 0.309781 1.807930 1.429235 15 1 0 2.062603 1.874513 1.250916 16 8 0 -1.837560 0.386813 -0.825195 17 8 0 -1.303495 1.709473 -0.795678 18 1 0 -2.109149 2.229943 -0.723916 19 8 0 2.408047 -0.358156 0.036368 20 8 0 2.582984 -0.926270 -1.119254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088972 0.000000 3 H 1.766412 1.090008 0.000000 4 H 1.769812 1.088306 1.769755 0.000000 5 C 2.149138 1.518823 2.156502 2.158778 0.000000 6 H 2.507174 2.149801 3.056974 2.467377 1.093572 7 C 2.737575 2.509103 2.763454 3.459656 1.525683 8 H 3.050417 2.717648 2.519599 3.721698 2.136913 9 H 2.471536 2.700052 3.061966 3.696294 2.132628 10 C 4.171458 3.908766 4.203557 4.734247 2.590788 11 H 4.773777 4.280110 4.455487 4.999878 2.897787 12 C 4.665526 4.554542 5.137915 5.219788 3.183754 13 H 4.462667 4.609479 5.267696 5.311834 3.465337 14 H 4.578879 4.348522 5.061073 4.809323 2.933629 15 H 5.744623 5.607449 6.136401 6.265659 4.196768 16 O 3.291844 2.330620 2.583676 2.576424 1.426044 17 O 4.422968 3.592574 3.975896 3.781719 2.319563 18 H 4.780357 3.910536 4.370861 3.828813 2.843356 19 O 4.997105 4.911251 5.029352 5.865658 3.823425 20 O 5.410189 5.211597 5.054494 6.198099 4.289269 6 7 8 9 10 6 H 0.000000 7 C 2.169485 0.000000 8 H 3.054400 1.091087 0.000000 9 H 2.505687 1.093654 1.762382 0.000000 10 C 2.845294 1.521007 2.131359 2.130260 0.000000 11 H 3.249035 2.163987 2.464651 3.045127 1.087379 12 C 2.876397 2.556586 3.467823 2.771134 1.511309 13 H 3.063239 2.776528 3.744831 2.545300 2.157537 14 H 2.358995 2.863596 3.843599 3.213938 2.136755 15 H 3.904692 3.486901 4.265397 3.730165 2.150152 16 O 2.047653 2.456068 2.684406 3.368611 3.098078 17 O 2.423145 3.014248 3.452838 3.965541 2.941698 18 H 2.747963 3.824601 4.289998 4.704066 3.845872 19 O 4.170644 2.409573 2.602553 2.613858 1.464040 20 O 4.894804 2.881256 2.545834 3.255247 2.296429 11 12 13 14 15 11 H 0.000000 12 C 2.159668 0.000000 13 H 3.067075 1.090664 0.000000 14 H 2.488456 1.087812 1.772112 0.000000 15 H 2.499879 1.088643 1.770377 1.763127 0.000000 16 O 2.871728 3.831057 4.426675 3.422440 4.662056 17 O 2.439942 3.341788 4.177633 2.750016 3.942892 18 H 3.381770 4.045072 4.828463 3.265789 4.629235 19 O 2.050007 2.364534 2.658597 3.321856 2.565009 20 O 2.431913 3.535902 3.922457 4.374711 3.705791 16 17 18 19 20 16 O 0.000000 17 O 1.426719 0.000000 18 H 1.865783 0.961830 0.000000 19 O 4.395731 4.329311 5.261307 0.000000 20 O 4.620808 4.707076 5.668693 1.299546 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 -2.066580 -2.099268 1.354316 2 6 0 -2.332540 -1.512511 0.476340 3 1 0 -2.253352 -2.154012 -0.401340 4 1 0 -3.365133 -1.183292 0.575225 5 6 0 -1.398942 -0.321371 0.348267 6 1 0 -1.533805 0.346029 1.204006 7 6 0 0.053827 -0.774482 0.239359 8 1 0 0.146830 -1.423335 -0.632886 9 1 0 0.285241 -1.375319 1.123396 10 6 0 1.100808 0.323372 0.129762 11 1 0 0.974186 0.893132 -0.787698 12 6 0 1.199636 1.232175 1.333242 13 1 0 1.328910 0.654777 2.249456 14 1 0 0.291499 1.825239 1.416282 15 1 0 2.042445 1.913327 1.229086 16 8 0 -1.848048 0.363209 -0.819318 17 8 0 -1.330963 1.692789 -0.800171 18 1 0 -2.142916 2.203258 -0.727570 19 8 0 2.410880 -0.321890 0.026035 20 8 0 2.587622 -0.894564 -1.127059 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2205133 0.9689373 0.8655457 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 498.6341117366 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 = 498.6219632896 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.99D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r007.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864963528 A.U. after 1 cycles NFock= 1 Conv=0.58D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.79718459D+02 **** Warning!!: The largest beta MO coefficient is 0.81726795D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.19D+01 1.27D+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= 9.53D+00 3.72D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.17D-01 8.30D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 8.32D-03 9.27D-03. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.11D-04 1.17D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 9.99D-07 7.51D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.04D-08 8.54D-06. 38 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.13D-10 9.42D-07. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.29D-12 7.19D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.39D-14 8.26D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.71D-15 5.41D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.90D-15 4.02D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 4.92D-15 5.58D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.03D-14 7.97D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 2.07D-15 3.79D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 2.01D-15 3.72D-09. 3 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 2.94D-15 5.05D-09. 3 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 4.35D-15 5.46D-09. 3 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 6.86D-15 6.79D-09. 3 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 1.28D-14 6.25D-09. 3 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 1.48D-14 6.34D-09. 3 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 7.99D-15 7.01D-09. 2 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 2.14D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 502 with 63 vectors. Isotropic polarizability for W= 0.000000 83.42 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 -- -19.36468 -19.32217 -19.32186 -19.31370 -10.35651 Alpha occ. eigenvalues -- -10.35062 -10.29505 -10.29062 -10.28716 -1.29994 Alpha occ. eigenvalues -- -1.24668 -1.03396 -0.98663 -0.89046 -0.84728 Alpha occ. eigenvalues -- -0.80344 -0.72109 -0.68641 -0.64349 -0.62130 Alpha occ. eigenvalues -- -0.60201 -0.58986 -0.57133 -0.54375 -0.52871 Alpha occ. eigenvalues -- -0.51682 -0.49845 -0.49097 -0.48969 -0.47467 Alpha occ. eigenvalues -- -0.45424 -0.43625 -0.42903 -0.40366 -0.36670 Alpha occ. eigenvalues -- -0.35903 -0.35339 Alpha virt. eigenvalues -- 0.02439 0.03191 0.03685 0.04332 0.05106 Alpha virt. eigenvalues -- 0.05712 0.05852 0.06331 0.06995 0.07782 Alpha virt. eigenvalues -- 0.08265 0.09148 0.10470 0.10608 0.11000 Alpha virt. eigenvalues -- 0.11732 0.12150 0.12705 0.13011 0.13121 Alpha virt. eigenvalues -- 0.13386 0.14221 0.14511 0.15031 0.15128 Alpha virt. eigenvalues -- 0.15182 0.15735 0.16488 0.16540 0.17626 Alpha virt. eigenvalues -- 0.17878 0.18838 0.19931 0.20465 0.21019 Alpha virt. eigenvalues -- 0.21373 0.22390 0.22706 0.22933 0.23437 Alpha virt. eigenvalues -- 0.23813 0.24191 0.24804 0.25672 0.26045 Alpha virt. eigenvalues -- 0.26251 0.26675 0.26875 0.27590 0.27920 Alpha virt. eigenvalues -- 0.28566 0.28819 0.28899 0.29473 0.30483 Alpha virt. eigenvalues -- 0.31010 0.31345 0.32077 0.32473 0.32617 Alpha virt. eigenvalues -- 0.33177 0.34130 0.34449 0.35049 0.35422 Alpha virt. eigenvalues -- 0.36360 0.37000 0.37454 0.37621 0.38761 Alpha virt. eigenvalues -- 0.38824 0.39377 0.39681 0.39893 0.40564 Alpha virt. eigenvalues -- 0.40780 0.41184 0.41485 0.42277 0.42434 Alpha virt. eigenvalues -- 0.43046 0.43117 0.43275 0.43929 0.44974 Alpha virt. eigenvalues -- 0.44995 0.45475 0.45747 0.46123 0.46811 Alpha virt. eigenvalues -- 0.47425 0.48009 0.48685 0.49406 0.49804 Alpha virt. eigenvalues -- 0.50388 0.50886 0.51945 0.52491 0.52960 Alpha virt. eigenvalues -- 0.53490 0.53701 0.54221 0.54743 0.55370 Alpha virt. eigenvalues -- 0.56469 0.57186 0.57296 0.58268 0.58425 Alpha virt. eigenvalues -- 0.59863 0.60033 0.61436 0.61684 0.61982 Alpha virt. eigenvalues -- 0.62621 0.63370 0.64074 0.64573 0.65087 Alpha virt. eigenvalues -- 0.66102 0.66560 0.67786 0.68388 0.69510 Alpha virt. eigenvalues -- 0.70645 0.71465 0.71800 0.72781 0.73132 Alpha virt. eigenvalues -- 0.74107 0.74720 0.75272 0.76230 0.76843 Alpha virt. eigenvalues -- 0.76928 0.78172 0.79036 0.79392 0.80183 Alpha virt. eigenvalues -- 0.80649 0.81580 0.81806 0.82366 0.82628 Alpha virt. eigenvalues -- 0.83326 0.83941 0.84640 0.84974 0.85835 Alpha virt. eigenvalues -- 0.86373 0.87236 0.87420 0.88429 0.88873 Alpha virt. eigenvalues -- 0.89187 0.89807 0.90910 0.91349 0.91738 Alpha virt. eigenvalues -- 0.92521 0.92796 0.93194 0.94512 0.95196 Alpha virt. eigenvalues -- 0.95392 0.96583 0.97155 0.97573 0.98124 Alpha virt. eigenvalues -- 0.98546 0.99529 1.00342 1.00583 1.01422 Alpha virt. eigenvalues -- 1.01555 1.02525 1.03174 1.03585 1.04344 Alpha virt. eigenvalues -- 1.05482 1.05884 1.06257 1.07061 1.07656 Alpha virt. eigenvalues -- 1.08505 1.08836 1.09557 1.10106 1.10920 Alpha virt. eigenvalues -- 1.12368 1.12465 1.13567 1.13664 1.14149 Alpha virt. eigenvalues -- 1.15147 1.15433 1.16454 1.16697 1.17688 Alpha virt. eigenvalues -- 1.18040 1.19180 1.20536 1.21880 1.22638 Alpha virt. eigenvalues -- 1.23355 1.23676 1.25277 1.25518 1.26361 Alpha virt. eigenvalues -- 1.27305 1.27728 1.28230 1.29011 1.29689 Alpha virt. eigenvalues -- 1.30761 1.32036 1.32771 1.33742 1.33960 Alpha virt. eigenvalues -- 1.35025 1.35753 1.36896 1.38003 1.38331 Alpha virt. eigenvalues -- 1.40169 1.40634 1.41558 1.41800 1.42394 Alpha virt. eigenvalues -- 1.42930 1.43425 1.45337 1.47195 1.47958 Alpha virt. eigenvalues -- 1.48686 1.49339 1.50092 1.50727 1.51368 Alpha virt. eigenvalues -- 1.51644 1.52443 1.53510 1.53945 1.54629 Alpha virt. eigenvalues -- 1.55378 1.56214 1.56877 1.57919 1.58212 Alpha virt. eigenvalues -- 1.58664 1.59423 1.60538 1.61064 1.61445 Alpha virt. eigenvalues -- 1.62387 1.62959 1.63673 1.63865 1.64883 Alpha virt. eigenvalues -- 1.65053 1.66592 1.66939 1.67779 1.69227 Alpha virt. eigenvalues -- 1.69427 1.70540 1.70983 1.72538 1.72960 Alpha virt. eigenvalues -- 1.73992 1.74196 1.74876 1.76107 1.76744 Alpha virt. eigenvalues -- 1.77804 1.78126 1.79633 1.79966 1.80796 Alpha virt. eigenvalues -- 1.81543 1.82780 1.83914 1.85181 1.85272 Alpha virt. eigenvalues -- 1.85453 1.88056 1.88778 1.89753 1.90794 Alpha virt. eigenvalues -- 1.91264 1.91772 1.92357 1.93157 1.93549 Alpha virt. eigenvalues -- 1.95561 1.96970 1.98884 1.99683 2.01089 Alpha virt. eigenvalues -- 2.01990 2.02810 2.03703 2.04611 2.05183 Alpha virt. eigenvalues -- 2.05404 2.07569 2.08477 2.09555 2.10958 Alpha virt. eigenvalues -- 2.11660 2.12196 2.12742 2.13177 2.14546 Alpha virt. eigenvalues -- 2.15083 2.15599 2.17313 2.18138 2.19352 Alpha virt. eigenvalues -- 2.19862 2.21652 2.22110 2.22450 2.24356 Alpha virt. eigenvalues -- 2.25475 2.25951 2.28117 2.29102 2.30725 Alpha virt. eigenvalues -- 2.31251 2.32934 2.33348 2.34601 2.35571 Alpha virt. eigenvalues -- 2.35906 2.38245 2.39698 2.40815 2.41237 Alpha virt. eigenvalues -- 2.44509 2.45286 2.46511 2.47599 2.48844 Alpha virt. eigenvalues -- 2.49254 2.51017 2.51730 2.55041 2.56721 Alpha virt. eigenvalues -- 2.57717 2.59801 2.60263 2.61983 2.64974 Alpha virt. eigenvalues -- 2.65338 2.66278 2.69729 2.71184 2.74097 Alpha virt. eigenvalues -- 2.75005 2.75829 2.77291 2.79978 2.81671 Alpha virt. eigenvalues -- 2.83562 2.84515 2.85397 2.87987 2.89361 Alpha virt. eigenvalues -- 2.91733 2.93303 2.95140 2.98027 2.99747 Alpha virt. eigenvalues -- 3.01742 3.03060 3.04507 3.10510 3.10914 Alpha virt. eigenvalues -- 3.13632 3.14570 3.17006 3.19652 3.20549 Alpha virt. eigenvalues -- 3.20887 3.24589 3.25817 3.26397 3.28338 Alpha virt. eigenvalues -- 3.29813 3.30819 3.32267 3.33878 3.35592 Alpha virt. eigenvalues -- 3.36347 3.37110 3.39074 3.40667 3.42516 Alpha virt. eigenvalues -- 3.43935 3.44994 3.46964 3.47802 3.49205 Alpha virt. eigenvalues -- 3.50468 3.50828 3.52359 3.53580 3.54015 Alpha virt. eigenvalues -- 3.55826 3.57086 3.58642 3.60106 3.62013 Alpha virt. eigenvalues -- 3.63544 3.64655 3.65013 3.66630 3.66943 Alpha virt. eigenvalues -- 3.68004 3.68714 3.71290 3.71960 3.72457 Alpha virt. eigenvalues -- 3.74507 3.75942 3.77549 3.79498 3.80132 Alpha virt. eigenvalues -- 3.81690 3.83039 3.85017 3.86441 3.86924 Alpha virt. eigenvalues -- 3.88636 3.89966 3.92781 3.93715 3.93980 Alpha virt. eigenvalues -- 3.95967 3.97384 3.98311 3.99183 4.01149 Alpha virt. eigenvalues -- 4.02396 4.03693 4.04396 4.06720 4.07179 Alpha virt. eigenvalues -- 4.07814 4.08861 4.09637 4.10196 4.12150 Alpha virt. eigenvalues -- 4.12812 4.15424 4.17007 4.18636 4.19559 Alpha virt. eigenvalues -- 4.21401 4.22611 4.22979 4.24506 4.26344 Alpha virt. eigenvalues -- 4.30090 4.31105 4.32961 4.33419 4.34807 Alpha virt. eigenvalues -- 4.36272 4.38446 4.40434 4.41245 4.42495 Alpha virt. eigenvalues -- 4.43109 4.46080 4.46689 4.49851 4.50171 Alpha virt. eigenvalues -- 4.51645 4.52029 4.55227 4.56802 4.57275 Alpha virt. eigenvalues -- 4.59355 4.60063 4.62233 4.63437 4.64441 Alpha virt. eigenvalues -- 4.65670 4.67868 4.68979 4.69851 4.70805 Alpha virt. eigenvalues -- 4.74286 4.75746 4.76151 4.77298 4.78543 Alpha virt. eigenvalues -- 4.82379 4.83284 4.84592 4.87681 4.88488 Alpha virt. eigenvalues -- 4.90326 4.93288 4.94804 4.95105 4.98415 Alpha virt. eigenvalues -- 4.98820 5.01838 5.02638 5.03732 5.05130 Alpha virt. eigenvalues -- 5.06866 5.07282 5.10167 5.11980 5.12423 Alpha virt. eigenvalues -- 5.13507 5.16005 5.17414 5.20102 5.21005 Alpha virt. eigenvalues -- 5.21590 5.23566 5.24679 5.27363 5.29384 Alpha virt. eigenvalues -- 5.30202 5.30872 5.31510 5.33969 5.35459 Alpha virt. eigenvalues -- 5.37524 5.40290 5.43163 5.43433 5.47642 Alpha virt. eigenvalues -- 5.50836 5.52953 5.55892 5.58326 5.58888 Alpha virt. eigenvalues -- 5.60650 5.63922 5.66823 5.69788 5.71771 Alpha virt. eigenvalues -- 5.78186 5.81247 5.84608 5.85968 5.87202 Alpha virt. eigenvalues -- 5.89333 5.91958 5.94570 5.95860 5.96926 Alpha virt. eigenvalues -- 6.00534 6.03376 6.06299 6.07820 6.09150 Alpha virt. eigenvalues -- 6.19602 6.20478 6.22348 6.25658 6.26893 Alpha virt. eigenvalues -- 6.28723 6.33110 6.36778 6.41373 6.44145 Alpha virt. eigenvalues -- 6.45261 6.48974 6.51455 6.52495 6.52844 Alpha virt. eigenvalues -- 6.57794 6.59963 6.61344 6.62018 6.65399 Alpha virt. eigenvalues -- 6.66803 6.67658 6.69634 6.73954 6.76976 Alpha virt. eigenvalues -- 6.77904 6.80430 6.83330 6.87242 6.91516 Alpha virt. eigenvalues -- 6.91970 6.97845 6.99285 7.00685 7.02567 Alpha virt. eigenvalues -- 7.02963 7.10210 7.12223 7.16040 7.17879 Alpha virt. eigenvalues -- 7.21720 7.24934 7.26406 7.29340 7.33493 Alpha virt. eigenvalues -- 7.38802 7.47783 7.49473 7.62378 7.71693 Alpha virt. eigenvalues -- 7.81668 7.83331 7.97766 8.25492 8.32115 Alpha virt. eigenvalues -- 8.38601 13.48574 15.02228 15.16267 15.75500 Alpha virt. eigenvalues -- 17.47440 17.55648 17.68936 18.11663 19.16805 Beta occ. eigenvalues -- -19.35570 -19.32217 -19.32186 -19.29695 -10.35652 Beta occ. eigenvalues -- -10.35096 -10.29479 -10.29061 -10.28714 -1.27144 Beta occ. eigenvalues -- -1.24666 -1.03386 -0.96235 -0.88283 -0.83668 Beta occ. eigenvalues -- -0.80267 -0.71736 -0.68278 -0.64209 -0.61333 Beta occ. eigenvalues -- -0.58792 -0.57464 -0.56286 -0.52934 -0.51599 Beta occ. eigenvalues -- -0.50118 -0.49355 -0.48998 -0.48330 -0.47300 Beta occ. eigenvalues -- -0.45301 -0.42785 -0.41804 -0.40339 -0.36383 Beta occ. eigenvalues -- -0.33993 Beta virt. eigenvalues -- -0.02345 0.02442 0.03200 0.03682 0.04354 Beta virt. eigenvalues -- 0.05110 0.05764 0.05848 0.06405 0.07032 Beta virt. eigenvalues -- 0.07811 0.08345 0.09149 0.10483 0.10646 Beta virt. eigenvalues -- 0.11028 0.11761 0.12161 0.12763 0.13031 Beta virt. eigenvalues -- 0.13141 0.13477 0.14227 0.14555 0.15043 Beta virt. eigenvalues -- 0.15212 0.15398 0.15755 0.16513 0.16601 Beta virt. eigenvalues -- 0.17675 0.18034 0.18873 0.19969 0.20574 Beta virt. eigenvalues -- 0.21219 0.21471 0.22468 0.22779 0.22970 Beta virt. eigenvalues -- 0.23742 0.24006 0.24305 0.25087 0.25704 Beta virt. eigenvalues -- 0.26167 0.26450 0.26814 0.26903 0.27623 Beta virt. eigenvalues -- 0.27977 0.28647 0.29042 0.29124 0.29657 Beta virt. eigenvalues -- 0.30528 0.31080 0.31437 0.32218 0.32533 Beta virt. eigenvalues -- 0.32698 0.33209 0.34139 0.34482 0.35110 Beta virt. eigenvalues -- 0.35427 0.36391 0.37018 0.37488 0.37726 Beta virt. eigenvalues -- 0.38777 0.38837 0.39389 0.39695 0.39919 Beta virt. eigenvalues -- 0.40575 0.40802 0.41248 0.41525 0.42307 Beta virt. eigenvalues -- 0.42463 0.43079 0.43156 0.43321 0.43931 Beta virt. eigenvalues -- 0.45021 0.45029 0.45502 0.45769 0.46174 Beta virt. eigenvalues -- 0.46851 0.47441 0.48014 0.48714 0.49434 Beta virt. eigenvalues -- 0.49814 0.50469 0.50923 0.51953 0.52493 Beta virt. eigenvalues -- 0.52999 0.53513 0.53768 0.54240 0.54754 Beta virt. eigenvalues -- 0.55406 0.56488 0.57221 0.57338 0.58292 Beta virt. eigenvalues -- 0.58494 0.59900 0.60043 0.61493 0.61724 Beta virt. eigenvalues -- 0.62021 0.62667 0.63409 0.64162 0.64645 Beta virt. eigenvalues -- 0.65125 0.66175 0.66618 0.67830 0.68414 Beta virt. eigenvalues -- 0.69541 0.70698 0.71532 0.71990 0.72915 Beta virt. eigenvalues -- 0.73167 0.74158 0.74761 0.75297 0.76312 Beta virt. eigenvalues -- 0.76849 0.76990 0.78223 0.79137 0.79501 Beta virt. eigenvalues -- 0.80336 0.80709 0.81714 0.81952 0.82442 Beta virt. eigenvalues -- 0.82825 0.83552 0.84088 0.84721 0.85090 Beta virt. eigenvalues -- 0.86013 0.86471 0.87334 0.87499 0.88438 Beta virt. eigenvalues -- 0.88934 0.89295 0.89863 0.90948 0.91369 Beta virt. eigenvalues -- 0.91792 0.92556 0.92911 0.93279 0.94544 Beta virt. eigenvalues -- 0.95340 0.95541 0.96661 0.97182 0.97634 Beta virt. eigenvalues -- 0.98206 0.98671 0.99627 1.00367 1.00655 Beta virt. eigenvalues -- 1.01516 1.01722 1.02565 1.03215 1.03618 Beta virt. eigenvalues -- 1.04396 1.05498 1.05978 1.06505 1.07139 Beta virt. eigenvalues -- 1.07709 1.08549 1.08875 1.09604 1.10140 Beta virt. eigenvalues -- 1.10998 1.12474 1.12499 1.13580 1.13732 Beta virt. eigenvalues -- 1.14176 1.15243 1.15477 1.16487 1.16750 Beta virt. eigenvalues -- 1.17707 1.18105 1.19196 1.20586 1.21936 Beta virt. eigenvalues -- 1.22679 1.23395 1.23716 1.25357 1.25541 Beta virt. eigenvalues -- 1.26373 1.27328 1.27804 1.28357 1.29097 Beta virt. eigenvalues -- 1.29702 1.30810 1.32094 1.32789 1.33887 Beta virt. eigenvalues -- 1.34074 1.35323 1.35779 1.36920 1.38102 Beta virt. eigenvalues -- 1.38354 1.40202 1.40714 1.41639 1.41865 Beta virt. eigenvalues -- 1.42739 1.43113 1.43566 1.45363 1.47257 Beta virt. eigenvalues -- 1.48095 1.48721 1.49415 1.50141 1.50796 Beta virt. eigenvalues -- 1.51416 1.51740 1.52490 1.53620 1.54047 Beta virt. eigenvalues -- 1.54681 1.55455 1.56230 1.56894 1.57994 Beta virt. eigenvalues -- 1.58264 1.58712 1.59449 1.60618 1.61127 Beta virt. eigenvalues -- 1.61573 1.62423 1.63034 1.63719 1.63929 Beta virt. eigenvalues -- 1.64987 1.65084 1.66663 1.67020 1.67836 Beta virt. eigenvalues -- 1.69302 1.69509 1.70595 1.71023 1.72580 Beta virt. eigenvalues -- 1.73035 1.74022 1.74222 1.75041 1.76154 Beta virt. eigenvalues -- 1.76814 1.77891 1.78204 1.79666 1.80005 Beta virt. eigenvalues -- 1.80846 1.81579 1.82827 1.84040 1.85254 Beta virt. eigenvalues -- 1.85333 1.85586 1.88116 1.88812 1.89869 Beta virt. eigenvalues -- 1.90861 1.91363 1.91908 1.92430 1.93283 Beta virt. eigenvalues -- 1.93713 1.95677 1.97049 1.99096 1.99835 Beta virt. eigenvalues -- 2.01291 2.02066 2.03157 2.03820 2.04771 Beta virt. eigenvalues -- 2.05513 2.05673 2.08089 2.08502 2.10246 Beta virt. eigenvalues -- 2.11236 2.11801 2.12327 2.12958 2.13800 Beta virt. eigenvalues -- 2.14849 2.15621 2.15805 2.17515 2.18486 Beta virt. eigenvalues -- 2.19695 2.20032 2.22009 2.22582 2.22989 Beta virt. eigenvalues -- 2.24677 2.25824 2.26266 2.28362 2.29484 Beta virt. eigenvalues -- 2.31102 2.31720 2.33031 2.33763 2.34971 Beta virt. eigenvalues -- 2.35853 2.36038 2.38453 2.39803 2.41034 Beta virt. eigenvalues -- 2.41634 2.44654 2.45405 2.46636 2.47892 Beta virt. eigenvalues -- 2.49112 2.49409 2.51167 2.51927 2.55281 Beta virt. eigenvalues -- 2.56907 2.57868 2.59943 2.60474 2.62195 Beta virt. eigenvalues -- 2.65255 2.65594 2.66468 2.70171 2.71584 Beta virt. eigenvalues -- 2.74223 2.75142 2.76208 2.77547 2.80385 Beta virt. eigenvalues -- 2.81862 2.83666 2.84798 2.85476 2.88198 Beta virt. eigenvalues -- 2.89458 2.91958 2.93408 2.95352 2.98462 Beta virt. eigenvalues -- 2.99965 3.02149 3.03476 3.04735 3.10634 Beta virt. eigenvalues -- 3.11224 3.13756 3.14669 3.17081 3.19770 Beta virt. eigenvalues -- 3.20608 3.20970 3.24684 3.26167 3.27132 Beta virt. eigenvalues -- 3.28925 3.30070 3.30944 3.32292 3.34395 Beta virt. eigenvalues -- 3.35638 3.36386 3.37365 3.39216 3.40966 Beta virt. eigenvalues -- 3.42772 3.44016 3.45033 3.47021 3.47889 Beta virt. eigenvalues -- 3.49263 3.50575 3.50864 3.52391 3.53658 Beta virt. eigenvalues -- 3.54223 3.55977 3.57141 3.58720 3.60146 Beta virt. eigenvalues -- 3.62070 3.63642 3.64678 3.65093 3.66674 Beta virt. eigenvalues -- 3.66970 3.68045 3.68750 3.71374 3.72017 Beta virt. eigenvalues -- 3.72499 3.74548 3.75956 3.77590 3.79528 Beta virt. eigenvalues -- 3.80172 3.81734 3.83061 3.85056 3.86491 Beta virt. eigenvalues -- 3.86960 3.88695 3.90060 3.92894 3.93747 Beta virt. eigenvalues -- 3.94114 3.96080 3.97405 3.98389 3.99381 Beta virt. eigenvalues -- 4.01240 4.02449 4.03731 4.04444 4.06770 Beta virt. eigenvalues -- 4.07222 4.07863 4.08966 4.09724 4.10227 Beta virt. eigenvalues -- 4.12277 4.12858 4.15624 4.17077 4.18702 Beta virt. eigenvalues -- 4.19709 4.21447 4.22752 4.23059 4.24617 Beta virt. eigenvalues -- 4.26504 4.30185 4.31436 4.33051 4.33636 Beta virt. eigenvalues -- 4.34903 4.36594 4.39145 4.41181 4.41491 Beta virt. eigenvalues -- 4.43067 4.43290 4.46154 4.47104 4.49875 Beta virt. eigenvalues -- 4.50344 4.51961 4.52278 4.55350 4.56919 Beta virt. eigenvalues -- 4.57460 4.59706 4.60163 4.62649 4.63623 Beta virt. eigenvalues -- 4.64554 4.65995 4.68315 4.69017 4.69922 Beta virt. eigenvalues -- 4.71335 4.74644 4.75791 4.76363 4.77788 Beta virt. eigenvalues -- 4.78974 4.82546 4.83766 4.84714 4.87880 Beta virt. eigenvalues -- 4.88761 4.90388 4.93390 4.94839 4.95288 Beta virt. eigenvalues -- 4.98491 4.98913 5.01982 5.02689 5.03809 Beta virt. eigenvalues -- 5.05263 5.06933 5.07322 5.10197 5.12076 Beta virt. eigenvalues -- 5.12462 5.13532 5.16097 5.17450 5.20202 Beta virt. eigenvalues -- 5.21041 5.21623 5.23651 5.24707 5.27409 Beta virt. eigenvalues -- 5.29460 5.30230 5.30937 5.31556 5.34028 Beta virt. eigenvalues -- 5.35482 5.37572 5.40414 5.43178 5.43478 Beta virt. eigenvalues -- 5.47733 5.50907 5.53052 5.55953 5.58470 Beta virt. eigenvalues -- 5.58950 5.60745 5.63957 5.66899 5.69893 Beta virt. eigenvalues -- 5.71991 5.78336 5.81328 5.84834 5.86358 Beta virt. eigenvalues -- 5.87363 5.90081 5.92266 5.94806 5.96321 Beta virt. eigenvalues -- 5.98033 6.01030 6.03694 6.06619 6.08178 Beta virt. eigenvalues -- 6.09926 6.19802 6.21907 6.24632 6.27673 Beta virt. eigenvalues -- 6.29279 6.30944 6.33379 6.37158 6.41556 Beta virt. eigenvalues -- 6.44364 6.45645 6.50146 6.52420 6.53658 Beta virt. eigenvalues -- 6.54391 6.57986 6.60197 6.62160 6.63372 Beta virt. eigenvalues -- 6.66724 6.67523 6.67938 6.71311 6.74498 Beta virt. eigenvalues -- 6.77159 6.83103 6.83512 6.85460 6.87641 Beta virt. eigenvalues -- 6.91549 6.93439 6.99635 7.01513 7.02111 Beta virt. eigenvalues -- 7.02827 7.04290 7.10331 7.12269 7.18477 Beta virt. eigenvalues -- 7.19488 7.23265 7.25157 7.27458 7.32012 Beta virt. eigenvalues -- 7.33799 7.40037 7.49455 7.50962 7.62392 Beta virt. eigenvalues -- 7.71699 7.82400 7.83603 7.99002 8.25499 Beta virt. eigenvalues -- 8.33035 8.38710 13.51476 15.02262 15.17641 Beta virt. eigenvalues -- 15.75502 17.47448 17.55643 17.68941 18.11672 Beta virt. eigenvalues -- 19.16817 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.377076 0.373116 -0.005612 -0.006495 0.003732 0.010740 2 C 0.373116 6.322359 0.414145 0.456974 -0.320476 -0.132976 3 H -0.005612 0.414145 0.395685 0.002082 -0.043222 -0.006404 4 H -0.006495 0.456974 0.002082 0.380904 -0.057196 -0.025859 5 C 0.003732 -0.320476 -0.043222 -0.057196 5.680718 0.414478 6 H 0.010740 -0.132976 -0.006404 -0.025859 0.414478 0.568474 7 C 0.020794 0.046885 -0.019802 -0.003300 -0.113905 -0.027179 8 H 0.000025 -0.049287 -0.037629 -0.004052 -0.046893 0.006335 9 H -0.028861 0.017695 0.007051 0.003702 0.025251 -0.021043 10 C -0.006779 0.007239 0.013394 0.000613 -0.035057 -0.026449 11 H -0.000603 0.002820 0.000323 0.000416 -0.016055 -0.009426 12 C 0.001552 -0.012195 -0.001522 -0.001271 -0.017836 0.006732 13 H 0.000355 0.001427 -0.000259 -0.000030 0.001861 -0.000404 14 H 0.000984 -0.000959 -0.000767 -0.000628 -0.001412 -0.005999 15 H -0.000091 -0.000650 0.000189 -0.000052 -0.002443 0.002832 16 O -0.010062 0.049143 0.022681 0.021258 -0.249142 -0.084924 17 O -0.001702 -0.007181 -0.002990 0.002056 -0.094656 -0.007575 18 H 0.000778 0.000149 -0.000809 -0.000917 0.015638 0.017667 19 O -0.000340 0.001320 0.000458 -0.000015 0.006940 0.003682 20 O 0.000931 0.001633 0.000404 0.000142 -0.024393 -0.000082 7 8 9 10 11 12 1 H 0.020794 0.000025 -0.028861 -0.006779 -0.000603 0.001552 2 C 0.046885 -0.049287 0.017695 0.007239 0.002820 -0.012195 3 H -0.019802 -0.037629 0.007051 0.013394 0.000323 -0.001522 4 H -0.003300 -0.004052 0.003702 0.000613 0.000416 -0.001271 5 C -0.113905 -0.046893 0.025251 -0.035057 -0.016055 -0.017836 6 H -0.027179 0.006335 -0.021043 -0.026449 -0.009426 0.006732 7 C 6.084365 0.435978 0.194409 -0.180274 -0.032902 0.079629 8 H 0.435978 0.628185 -0.079865 -0.113754 -0.004560 0.030363 9 H 0.194409 -0.079865 0.682802 -0.019768 -0.002994 -0.059729 10 C -0.180274 -0.113754 -0.019768 5.997479 0.239866 -0.253538 11 H -0.032902 -0.004560 -0.002994 0.239866 0.585651 -0.058288 12 C 0.079629 0.030363 -0.059729 -0.253538 -0.058288 6.142798 13 H -0.019259 0.008113 -0.036142 -0.021666 -0.002422 0.410498 14 H 0.014964 0.003466 0.008971 0.008437 0.001595 0.293200 15 H -0.001624 -0.000468 -0.007096 -0.034763 -0.038645 0.477001 16 O 0.116470 0.019611 -0.009098 0.031136 0.025064 0.006580 17 O 0.056523 -0.000042 0.007783 -0.026219 -0.015205 -0.016365 18 H -0.019248 0.001139 -0.001195 0.005151 0.002979 0.004818 19 O 0.025977 -0.010468 0.020634 -0.080353 -0.067108 0.006721 20 O 0.050001 -0.029907 -0.021412 -0.095930 0.063069 -0.006823 13 14 15 16 17 18 1 H 0.000355 0.000984 -0.000091 -0.010062 -0.001702 0.000778 2 C 0.001427 -0.000959 -0.000650 0.049143 -0.007181 0.000149 3 H -0.000259 -0.000767 0.000189 0.022681 -0.002990 -0.000809 4 H -0.000030 -0.000628 -0.000052 0.021258 0.002056 -0.000917 5 C 0.001861 -0.001412 -0.002443 -0.249142 -0.094656 0.015638 6 H -0.000404 -0.005999 0.002832 -0.084924 -0.007575 0.017667 7 C -0.019259 0.014964 -0.001624 0.116470 0.056523 -0.019248 8 H 0.008113 0.003466 -0.000468 0.019611 -0.000042 0.001139 9 H -0.036142 0.008971 -0.007096 -0.009098 0.007783 -0.001195 10 C -0.021666 0.008437 -0.034763 0.031136 -0.026219 0.005151 11 H -0.002422 0.001595 -0.038645 0.025064 -0.015205 0.002979 12 C 0.410498 0.293200 0.477001 0.006580 -0.016365 0.004818 13 H 0.413325 -0.025321 0.008197 0.001035 -0.000854 0.000121 14 H -0.025321 0.397323 -0.034267 -0.000894 -0.010436 -0.003157 15 H 0.008197 -0.034267 0.435617 -0.000983 -0.002149 0.000736 16 O 0.001035 -0.000894 -0.000983 8.773674 -0.187560 0.012651 17 O -0.000854 -0.010436 -0.002149 -0.187560 8.445921 0.075847 18 H 0.000121 -0.003157 0.000736 0.012651 0.075847 0.794965 19 O 0.007966 -0.005675 0.032514 -0.005701 0.004137 -0.000694 20 O -0.002696 -0.001598 -0.004610 0.001516 0.000674 0.000098 19 20 1 H -0.000340 0.000931 2 C 0.001320 0.001633 3 H 0.000458 0.000404 4 H -0.000015 0.000142 5 C 0.006940 -0.024393 6 H 0.003682 -0.000082 7 C 0.025977 0.050001 8 H -0.010468 -0.029907 9 H 0.020634 -0.021412 10 C -0.080353 -0.095930 11 H -0.067108 0.063069 12 C 0.006721 -0.006823 13 H 0.007966 -0.002696 14 H -0.005675 -0.001598 15 H 0.032514 -0.004610 16 O -0.005701 0.001516 17 O 0.004137 0.000674 18 H -0.000694 0.000098 19 O 8.613329 -0.282371 20 O -0.282371 8.734751 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.004838 0.000007 0.000212 -0.000639 0.002850 0.001594 2 C 0.000007 0.000284 0.000576 0.000062 -0.003273 0.000970 3 H 0.000212 0.000576 -0.000875 0.000401 0.001619 -0.000301 4 H -0.000639 0.000062 0.000401 -0.000066 -0.001888 0.000219 5 C 0.002850 -0.003273 0.001619 -0.001888 -0.018420 0.004401 6 H 0.001594 0.000970 -0.000301 0.000219 0.004401 0.003376 7 C -0.001800 0.009662 -0.000008 0.002018 0.013468 -0.003631 8 H -0.003149 -0.004203 -0.001423 0.000207 0.002739 -0.002733 9 H -0.004813 -0.003218 -0.000955 0.000388 0.002161 -0.002981 10 C 0.001127 -0.000303 0.000199 -0.000317 -0.002618 0.002264 11 H 0.000205 0.000138 0.000217 -0.000115 -0.002554 0.000648 12 C -0.000513 0.000006 0.000040 0.000029 -0.002286 -0.001623 13 H 0.000093 -0.000058 0.000047 -0.000043 -0.000985 -0.000412 14 H -0.000290 -0.000366 -0.000092 0.000059 0.001954 -0.000886 15 H 0.000019 0.000118 -0.000008 0.000012 0.000033 -0.000045 16 O 0.000009 0.000087 -0.000112 0.000170 0.003267 -0.001018 17 O 0.000181 0.000072 0.000278 -0.000130 -0.003411 0.001009 18 H -0.000028 -0.000018 -0.000043 0.000040 0.000816 -0.000275 19 O -0.000435 -0.000846 -0.000294 0.000063 0.003332 -0.000255 20 O 0.000227 0.001059 0.000221 0.000011 -0.000170 0.000014 7 8 9 10 11 12 1 H -0.001800 -0.003149 -0.004813 0.001127 0.000205 -0.000513 2 C 0.009662 -0.004203 -0.003218 -0.000303 0.000138 0.000006 3 H -0.000008 -0.001423 -0.000955 0.000199 0.000217 0.000040 4 H 0.002018 0.000207 0.000388 -0.000317 -0.000115 0.000029 5 C 0.013468 0.002739 0.002161 -0.002618 -0.002554 -0.002286 6 H -0.003631 -0.002733 -0.002981 0.002264 0.000648 -0.001623 7 C 0.062721 -0.040253 -0.044034 0.025939 0.001337 -0.002305 8 H -0.040253 0.029238 0.021458 -0.003951 -0.000856 0.000601 9 H -0.044034 0.021458 0.041177 -0.013956 -0.001104 -0.001625 10 C 0.025939 -0.003951 -0.013956 -0.020054 0.013908 -0.008126 11 H 0.001337 -0.000856 -0.001104 0.013908 -0.000208 -0.003473 12 C -0.002305 0.000601 -0.001625 -0.008126 -0.003473 0.017205 13 H 0.002414 -0.000077 -0.000439 0.000074 0.000081 0.001369 14 H -0.007011 0.001523 0.003346 0.004167 -0.000047 -0.004244 15 H 0.003041 -0.000480 -0.001500 -0.007427 0.000463 0.004233 16 O -0.002859 -0.000183 -0.000257 0.000447 0.000372 -0.000018 17 O 0.003644 -0.000928 -0.000701 0.000321 -0.001111 0.000555 18 H -0.000799 0.000101 0.000050 0.000240 0.000026 -0.000114 19 O -0.017067 0.008646 0.023397 -0.033726 -0.003701 0.008834 20 O 0.009808 -0.008400 -0.013916 0.025660 -0.005779 -0.002712 13 14 15 16 17 18 1 H 0.000093 -0.000290 0.000019 0.000009 0.000181 -0.000028 2 C -0.000058 -0.000366 0.000118 0.000087 0.000072 -0.000018 3 H 0.000047 -0.000092 -0.000008 -0.000112 0.000278 -0.000043 4 H -0.000043 0.000059 0.000012 0.000170 -0.000130 0.000040 5 C -0.000985 0.001954 0.000033 0.003267 -0.003411 0.000816 6 H -0.000412 -0.000886 -0.000045 -0.001018 0.001009 -0.000275 7 C 0.002414 -0.007011 0.003041 -0.002859 0.003644 -0.000799 8 H -0.000077 0.001523 -0.000480 -0.000183 -0.000928 0.000101 9 H -0.000439 0.003346 -0.001500 -0.000257 -0.000701 0.000050 10 C 0.000074 0.004167 -0.007427 0.000447 0.000321 0.000240 11 H 0.000081 -0.000047 0.000463 0.000372 -0.001111 0.000026 12 C 0.001369 -0.004244 0.004233 -0.000018 0.000555 -0.000114 13 H -0.004261 0.003177 -0.001753 0.000090 0.000030 0.000004 14 H 0.003177 0.001168 -0.002246 0.000075 -0.000166 -0.000016 15 H -0.001753 -0.002246 0.003802 -0.000146 0.000292 -0.000027 16 O 0.000090 0.000075 -0.000146 0.000088 0.000380 -0.000208 17 O 0.000030 -0.000166 0.000292 0.000380 -0.001079 0.000675 18 H 0.000004 -0.000016 -0.000027 -0.000208 0.000675 -0.000437 19 O -0.000282 -0.000840 0.001739 -0.000311 0.000264 -0.000037 20 O 0.000012 0.000282 -0.000009 0.000170 -0.000224 0.000018 19 20 1 H -0.000435 0.000227 2 C -0.000846 0.001059 3 H -0.000294 0.000221 4 H 0.000063 0.000011 5 C 0.003332 -0.000170 6 H -0.000255 0.000014 7 C -0.017067 0.009808 8 H 0.008646 -0.008400 9 H 0.023397 -0.013916 10 C -0.033726 0.025660 11 H -0.003701 -0.005779 12 C 0.008834 -0.002712 13 H -0.000282 0.000012 14 H -0.000840 0.000282 15 H 0.001739 -0.000009 16 O -0.000311 0.000170 17 O 0.000264 -0.000224 18 H -0.000037 0.000018 19 O 0.467799 -0.164835 20 O -0.164835 0.863637 Mulliken charges and spin densities: 1 2 1 H 0.270462 -0.000305 2 C -1.171181 0.000754 3 H 0.262605 -0.000302 4 H 0.231669 0.000480 5 C 0.874067 0.001035 6 H 0.317378 0.000334 7 C -0.708501 0.014285 8 H 0.243709 -0.002123 9 H 0.318905 0.002477 10 C 0.591233 -0.016130 11 H 0.326424 -0.001553 12 C -1.032325 0.005831 13 H 0.256155 -0.000919 14 H 0.362171 -0.000454 15 H 0.170754 0.000110 16 O -0.532456 0.000043 17 O -0.220006 -0.000051 18 H 0.093284 -0.000032 19 O -0.270951 0.291446 20 O -0.383398 0.705074 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.406445 0.000627 5 C 1.191445 0.001369 7 C -0.145887 0.014639 10 C 0.917657 -0.017684 12 C -0.243244 0.004568 16 O -0.532456 0.000043 17 O -0.126722 -0.000083 19 O -0.270951 0.291446 20 O -0.383398 0.705074 APT charges: 1 1 H 0.004260 2 C 0.008204 3 H 0.008654 4 H -0.008165 5 C 0.484111 6 H -0.050142 7 C -0.048115 8 H 0.006109 9 H -0.009812 10 C 0.427249 11 H -0.008974 12 C -0.006542 13 H 0.000522 14 H 0.018866 15 H 0.005353 16 O -0.310044 17 O -0.325176 18 H 0.246617 19 O -0.321897 20 O -0.121079 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.012953 5 C 0.433969 7 C -0.051818 10 C 0.418276 12 C 0.018199 16 O -0.310044 17 O -0.078560 19 O -0.321897 20 O -0.121079 Electronic spatial extent (au): = 1451.5060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3516 Y= 1.3570 Z= 2.6255 Tot= 4.4685 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.8371 YY= -50.0765 ZZ= -56.4601 XY= 1.1994 XZ= 0.9684 YZ= -1.1188 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7125 YY= 5.0480 ZZ= -1.3355 XY= 1.1994 XZ= 0.9684 YZ= -1.1188 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.0417 YYY= 14.7049 ZZZ= -4.3516 XYY= -12.4796 XXY= 22.0904 XXZ= 5.3722 XZZ= 0.7502 YZZ= 0.8652 YYZ= -3.8825 XYZ= -0.4875 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1120.2241 YYYY= -407.7397 ZZZZ= -275.7775 XXXY= -21.9323 XXXZ= 15.6752 YYYX= -48.9203 YYYZ= -10.1147 ZZZX= 1.5604 ZZZY= -6.2364 XXYY= -221.8693 XXZZ= -235.8060 YYZZ= -116.2333 XXYZ= -16.0272 YYXZ= 11.6374 ZZXY= -4.5395 N-N= 4.986219632896D+02 E-N=-2.164271675509D+03 KE= 4.950177411889D+02 Exact polarizability: 87.993 0.722 84.942 -3.231 2.507 77.325 Approx polarizability: 84.404 -0.939 90.328 -2.261 3.143 87.756 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00001 -0.03589 -0.01281 -0.01197 2 C(13) 0.00083 0.92923 0.33157 0.30996 3 H(1) -0.00001 -0.02787 -0.00995 -0.00930 4 H(1) 0.00009 0.39354 0.14042 0.13127 5 C(13) -0.00027 -0.30540 -0.10897 -0.10187 6 H(1) 0.00010 0.45841 0.16357 0.15291 7 C(13) 0.00483 5.43386 1.93893 1.81254 8 H(1) -0.00025 -1.13916 -0.40648 -0.37998 9 H(1) -0.00019 -0.82917 -0.29587 -0.27658 10 C(13) -0.01017 -11.43224 -4.07931 -3.81338 11 H(1) 0.00304 13.60773 4.85558 4.53905 12 C(13) 0.00039 0.43602 0.15558 0.14544 13 H(1) -0.00012 -0.52758 -0.18825 -0.17598 14 H(1) -0.00035 -1.55970 -0.55654 -0.52026 15 H(1) -0.00010 -0.45523 -0.16244 -0.15185 16 O(17) -0.00003 0.02086 0.00744 0.00696 17 O(17) 0.00033 -0.19903 -0.07102 -0.06639 18 H(1) -0.00001 -0.03195 -0.01140 -0.01066 19 O(17) 0.04038 -24.47600 -8.73365 -8.16432 20 O(17) 0.03959 -24.00156 -8.56435 -8.00606 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001325 -0.000780 -0.000545 2 Atom 0.002331 -0.000941 -0.001389 3 Atom 0.001977 -0.000830 -0.001147 4 Atom 0.001296 -0.000658 -0.000638 5 Atom 0.004431 -0.002440 -0.001991 6 Atom 0.002080 -0.001269 -0.000812 7 Atom 0.012929 -0.000074 -0.012856 8 Atom 0.013902 -0.007277 -0.006626 9 Atom 0.003587 -0.003486 -0.000101 10 Atom 0.010630 -0.003419 -0.007211 11 Atom 0.005658 0.003007 -0.008665 12 Atom -0.001780 -0.000299 0.002078 13 Atom -0.002439 -0.002036 0.004475 14 Atom -0.000005 0.000610 -0.000605 15 Atom -0.004372 0.004733 -0.000361 16 Atom 0.002854 -0.001074 -0.001779 17 Atom 0.001659 -0.000203 -0.001456 18 Atom 0.000999 -0.000134 -0.000865 19 Atom -0.420599 0.967849 -0.547251 20 Atom -0.783137 1.741284 -0.958147 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000789 -0.001082 -0.000409 2 Atom 0.001277 -0.000934 -0.000277 3 Atom 0.001007 -0.000163 0.000067 4 Atom 0.000123 -0.000409 -0.000030 5 Atom -0.000167 -0.001078 0.000248 6 Atom -0.001063 -0.001695 0.000500 7 Atom 0.015828 0.001000 0.006556 8 Atom 0.005017 -0.002290 0.001268 9 Atom 0.003355 -0.006685 -0.003278 10 Atom -0.009514 -0.005766 0.005724 11 Atom -0.014500 0.001722 -0.000056 12 Atom -0.004723 -0.005894 0.005773 13 Atom -0.001723 -0.003837 0.004029 14 Atom -0.002726 -0.002163 0.002228 15 Atom -0.001798 -0.001352 0.006487 16 Atom -0.001646 0.000279 -0.000039 17 Atom -0.002141 0.000072 -0.000124 18 Atom -0.001158 0.000027 -0.000027 19 Atom 0.788253 -0.345721 -0.757546 20 Atom 1.509910 -0.616203 -1.358900 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.581 -0.207 -0.194 0.0675 0.7286 0.6816 1 H(1) Bbb -0.0010 -0.536 -0.191 -0.179 -0.4936 0.6181 -0.6119 Bcc 0.0021 1.118 0.399 0.373 0.8671 0.2951 -0.4013 Baa -0.0016 -0.216 -0.077 -0.072 0.2583 -0.0946 0.9614 2 C(13) Bbb -0.0014 -0.184 -0.066 -0.061 -0.2829 0.9441 0.1689 Bcc 0.0030 0.401 0.143 0.134 0.9237 0.3157 -0.2171 Baa -0.0013 -0.676 -0.241 -0.225 0.2426 -0.6669 0.7045 3 H(1) Bbb -0.0010 -0.555 -0.198 -0.185 -0.1886 0.6799 0.7086 Bcc 0.0023 1.231 0.439 0.410 0.9516 0.3048 -0.0391 Baa -0.0007 -0.385 -0.137 -0.128 0.1929 0.0868 0.9774 4 H(1) Bbb -0.0007 -0.355 -0.127 -0.118 -0.0774 0.9943 -0.0730 Bcc 0.0014 0.740 0.264 0.247 0.9782 0.0616 -0.1985 Baa -0.0026 -0.344 -0.123 -0.115 -0.0528 0.8768 -0.4779 5 C(13) Bbb -0.0020 -0.275 -0.098 -0.092 0.1561 0.4799 0.8633 Bcc 0.0046 0.619 0.221 0.206 0.9863 -0.0290 -0.1622 Baa -0.0016 -0.852 -0.304 -0.284 0.2850 -0.4018 0.8703 6 H(1) Bbb -0.0016 -0.841 -0.300 -0.280 0.3854 0.8793 0.2798 Bcc 0.0032 1.693 0.604 0.565 0.8776 -0.2557 -0.4054 Baa -0.0171 -2.292 -0.818 -0.765 0.2641 -0.5509 0.7917 7 C(13) Bbb -0.0070 -0.940 -0.336 -0.314 -0.5163 0.6126 0.5985 Bcc 0.0241 3.233 1.154 1.078 0.8147 0.5668 0.1226 Baa -0.0095 -5.076 -1.811 -1.693 -0.2266 0.8128 -0.5367 8 H(1) Bbb -0.0057 -3.038 -1.084 -1.013 -0.0409 0.5426 0.8390 Bcc 0.0152 8.114 2.895 2.706 0.9731 0.2121 -0.0897 Baa -0.0057 -3.029 -1.081 -1.010 0.2903 0.6313 0.7191 9 H(1) Bbb -0.0046 -2.443 -0.872 -0.815 -0.5992 0.7059 -0.3778 Bcc 0.0103 5.473 1.953 1.825 0.7461 0.3212 -0.5832 Baa -0.0114 -1.531 -0.546 -0.511 -0.0749 -0.6379 0.7664 10 C(13) Bbb -0.0064 -0.862 -0.308 -0.288 0.5388 0.6208 0.5694 Bcc 0.0178 2.394 0.854 0.798 0.8391 -0.4556 -0.2973 Baa -0.0108 -5.776 -2.061 -1.927 0.6101 0.6377 -0.4702 11 H(1) Bbb -0.0081 -4.338 -1.548 -1.447 0.2857 0.3764 0.8813 Bcc 0.0190 10.114 3.609 3.374 0.7390 -0.6721 0.0474 Baa -0.0062 -0.830 -0.296 -0.277 0.8632 0.2818 0.4190 12 C(13) Bbb -0.0050 -0.671 -0.239 -0.224 0.0390 0.7901 -0.6117 Bcc 0.0112 1.501 0.536 0.501 -0.5034 0.5444 0.6710 Baa -0.0042 -2.220 -0.792 -0.741 0.8454 -0.2291 0.4825 13 H(1) Bbb -0.0039 -2.091 -0.746 -0.698 0.3840 0.8886 -0.2510 Bcc 0.0081 4.311 1.538 1.438 -0.3712 0.3975 0.8392 Baa -0.0025 -1.348 -0.481 -0.450 0.7899 0.3114 0.5283 14 H(1) Bbb -0.0023 -1.224 -0.437 -0.408 0.1842 0.7012 -0.6888 Bcc 0.0048 2.572 0.918 0.858 -0.5849 0.6414 0.4965 Baa -0.0049 -2.596 -0.926 -0.866 0.6127 -0.3606 0.7033 15 H(1) Bbb -0.0047 -2.483 -0.886 -0.828 0.7740 0.4536 -0.4418 Bcc 0.0095 5.079 1.812 1.694 -0.1597 0.8150 0.5570 Baa -0.0018 0.132 0.047 0.044 -0.1738 -0.3365 0.9255 16 O(17) Bbb -0.0016 0.119 0.043 0.040 0.2977 0.8779 0.3750 Bcc 0.0035 -0.251 -0.090 -0.084 0.9387 -0.3407 0.0524 Baa -0.0016 0.118 0.042 0.039 0.5053 0.7883 0.3511 17 O(17) Bbb -0.0014 0.104 0.037 0.035 -0.2148 -0.2791 0.9359 Bcc 0.0031 -0.222 -0.079 -0.074 0.8358 -0.5484 0.0283 Baa -0.0009 -0.465 -0.166 -0.155 0.2656 0.4487 0.8533 18 H(1) Bbb -0.0009 -0.454 -0.162 -0.152 0.4582 0.7200 -0.5212 Bcc 0.0017 0.919 0.328 0.307 0.8483 -0.5294 0.0144 Baa -0.8642 62.535 22.314 20.860 0.1769 0.3101 0.9341 19 O(17) Bbb -0.7767 56.198 20.053 18.746 0.9057 -0.4228 -0.0311 Bcc 1.6409 -118.733 -42.367 -39.605 0.3852 0.8515 -0.3557 Baa -1.5263 110.442 39.409 36.840 -0.2218 0.4600 0.8597 20 O(17) Bbb -1.4820 107.236 38.264 35.770 0.8914 -0.2616 0.3700 Bcc 3.0083 -217.678 -77.673 -72.610 0.3951 0.8485 -0.3521 --------------------------------------------------------------------------------- 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 --- -12.5909 -7.0673 -0.2278 -0.0010 -0.0003 0.0014 Low frequencies --- 64.4566 80.2098 108.4302 Diagonal vibrational polarizability: 17.9963954 7.8587198 60.4862552 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 -- 64.4355 80.1154 108.4149 Red. masses -- 4.5948 4.1229 5.3101 Frc consts -- 0.0112 0.0156 0.0368 IR Inten -- 1.0616 0.9729 2.5941 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.19 0.26 -0.19 0.07 0.04 0.15 0.02 0.04 2 6 -0.04 0.08 0.19 -0.06 0.03 -0.03 0.12 -0.04 0.01 3 1 -0.09 -0.03 0.27 0.04 -0.03 0.02 0.18 -0.07 0.04 4 1 -0.02 0.13 0.20 -0.07 0.05 -0.18 0.10 -0.11 -0.02 5 6 -0.01 0.05 0.02 -0.02 0.00 0.01 0.04 0.02 -0.03 6 1 0.09 0.10 -0.01 -0.14 0.07 -0.07 0.03 0.01 -0.02 7 6 -0.03 0.00 -0.11 -0.01 -0.03 0.25 0.05 0.09 -0.09 8 1 -0.09 0.13 -0.21 0.07 -0.17 0.37 0.07 0.22 -0.18 9 1 -0.02 -0.14 -0.20 -0.08 0.13 0.38 0.08 -0.02 -0.18 10 6 0.02 -0.02 0.04 -0.04 -0.02 0.11 0.03 0.13 0.06 11 1 0.09 0.08 0.10 -0.18 -0.03 0.13 -0.02 0.30 0.17 12 6 -0.02 -0.15 0.14 0.08 -0.01 0.09 0.04 -0.09 0.23 13 1 -0.17 -0.25 0.11 0.31 0.01 0.07 -0.02 -0.26 0.13 14 1 0.03 -0.07 0.10 0.02 -0.11 0.26 0.06 -0.07 0.30 15 1 0.06 -0.23 0.30 -0.02 0.10 -0.06 0.07 -0.11 0.38 16 8 -0.12 -0.02 0.02 0.19 -0.08 -0.12 -0.05 -0.01 -0.01 17 8 0.09 -0.10 -0.22 0.07 -0.04 -0.04 0.01 -0.04 -0.12 18 1 0.18 0.03 -0.16 0.00 -0.11 -0.25 0.05 0.01 -0.05 19 8 -0.01 -0.07 0.04 -0.04 0.01 -0.07 0.05 0.20 -0.10 20 8 0.09 0.23 -0.10 -0.16 0.13 -0.15 -0.27 -0.23 0.06 4 5 6 A A A Frequencies -- 134.4610 170.5822 207.8294 Red. masses -- 4.6490 4.3099 1.1674 Frc consts -- 0.0495 0.0739 0.0297 IR Inten -- 1.6603 3.7310 0.7388 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.24 -0.22 0.13 -0.11 -0.13 0.04 -0.06 -0.07 2 6 0.00 -0.11 -0.11 0.11 -0.11 -0.12 -0.03 0.02 0.00 3 1 0.02 0.05 -0.23 0.31 -0.05 -0.15 -0.15 0.09 -0.06 4 1 -0.02 -0.18 -0.05 0.04 -0.30 -0.21 -0.01 0.05 0.14 5 6 -0.05 -0.05 0.07 -0.07 0.05 0.00 -0.01 0.00 -0.01 6 1 -0.08 -0.17 0.17 -0.18 -0.01 0.03 0.00 0.00 -0.01 7 6 -0.04 0.02 0.03 -0.03 0.16 0.06 -0.01 0.00 -0.01 8 1 -0.04 0.01 0.03 0.01 0.12 0.09 -0.01 -0.01 -0.01 9 1 0.00 0.04 0.03 -0.08 0.17 0.09 -0.02 0.00 0.00 10 6 -0.06 0.04 -0.02 0.08 0.05 0.06 0.00 0.00 -0.01 11 1 -0.06 -0.01 -0.05 0.18 0.04 0.04 -0.02 0.01 0.00 12 6 -0.05 0.10 -0.07 0.25 0.07 0.03 0.03 -0.03 0.01 13 1 0.09 0.15 -0.06 0.29 0.09 0.03 0.58 -0.06 -0.08 14 1 -0.10 0.01 -0.02 0.28 0.12 0.09 -0.18 -0.41 0.37 15 1 -0.12 0.18 -0.17 0.28 0.02 -0.07 -0.28 0.32 -0.22 16 8 -0.11 0.05 0.16 -0.16 0.01 0.02 -0.03 0.00 0.00 17 8 0.36 -0.13 -0.03 -0.12 -0.01 -0.10 -0.02 0.00 -0.03 18 1 0.56 0.17 0.10 -0.09 0.02 0.13 -0.01 0.01 0.08 19 8 -0.06 0.04 -0.01 -0.04 -0.21 0.09 0.02 0.03 0.00 20 8 -0.06 0.03 0.00 -0.01 0.03 -0.03 0.05 -0.02 0.03 7 8 9 A A A Frequencies -- 210.3508 231.6513 272.3060 Red. masses -- 1.0728 1.1048 3.1703 Frc consts -- 0.0280 0.0349 0.1385 IR Inten -- 0.6205 105.2346 2.6047 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 -0.33 -0.34 0.04 0.00 0.01 0.42 -0.03 0.02 2 6 -0.01 0.02 -0.02 0.02 -0.02 0.00 0.16 -0.03 0.09 3 1 -0.39 0.34 -0.29 0.04 -0.02 0.01 0.03 0.00 0.06 4 1 0.04 0.04 0.49 0.01 -0.05 0.01 0.15 -0.13 0.34 5 6 0.01 0.00 0.02 -0.01 0.01 0.00 0.07 0.02 -0.04 6 1 0.02 0.01 0.02 -0.01 0.01 0.00 0.08 0.05 -0.07 7 6 0.01 -0.01 0.03 -0.01 0.02 -0.02 0.02 0.03 -0.09 8 1 0.02 -0.03 0.04 -0.02 0.04 -0.04 0.02 0.11 -0.14 9 1 0.01 0.02 0.04 0.00 0.00 -0.04 0.05 -0.04 -0.14 10 6 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 0.02 0.00 11 1 0.00 0.00 0.02 0.02 0.01 -0.01 0.12 0.01 -0.02 12 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.14 0.05 -0.01 13 1 -0.14 0.01 0.04 0.07 -0.01 -0.02 0.09 0.09 -0.02 14 1 0.07 0.11 -0.08 -0.03 -0.06 0.05 -0.30 -0.21 0.05 15 1 0.09 -0.09 0.07 -0.04 0.05 -0.02 -0.34 0.30 -0.07 16 8 0.01 -0.02 0.01 -0.02 0.00 0.01 0.10 0.01 -0.07 17 8 -0.02 0.00 -0.03 0.01 0.01 0.06 0.04 0.04 0.03 18 1 -0.04 -0.02 -0.11 -0.07 0.02 -0.98 0.02 -0.01 0.22 19 8 0.01 0.00 0.00 -0.01 -0.02 0.01 -0.10 -0.17 0.09 20 8 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.15 0.04 -0.03 10 11 12 A A A Frequencies -- 304.5835 344.9920 404.5967 Red. masses -- 3.5389 2.5761 3.4059 Frc consts -- 0.1934 0.1806 0.3285 IR Inten -- 0.6613 2.7220 1.9561 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.01 0.06 0.40 -0.01 0.04 0.05 -0.06 -0.02 2 6 -0.14 -0.01 0.07 0.10 -0.08 0.08 0.07 -0.03 -0.01 3 1 -0.37 -0.06 0.09 0.09 -0.09 0.09 0.18 0.03 -0.04 4 1 -0.08 0.12 0.24 0.04 -0.33 0.28 0.04 -0.10 -0.07 5 6 -0.06 -0.08 -0.11 -0.10 0.06 -0.05 0.06 -0.01 0.10 6 1 -0.04 -0.01 -0.16 -0.19 0.11 -0.10 0.11 -0.04 0.13 7 6 -0.03 0.06 -0.14 -0.09 0.07 0.09 -0.04 -0.11 -0.06 8 1 0.03 0.20 -0.24 -0.08 -0.15 0.25 -0.16 0.07 -0.21 9 1 0.02 -0.07 -0.23 -0.13 0.28 0.24 0.08 -0.27 -0.21 10 6 -0.01 0.10 0.00 -0.08 0.01 -0.08 -0.17 -0.03 -0.04 11 1 0.06 0.14 0.01 -0.11 0.02 -0.07 -0.24 -0.03 -0.03 12 6 0.19 0.08 0.00 0.00 -0.11 0.00 0.13 -0.06 -0.06 13 1 0.20 0.07 -0.01 -0.08 -0.26 -0.08 0.26 -0.11 -0.11 14 1 0.31 0.25 0.10 0.06 -0.02 0.07 0.30 0.16 0.18 15 1 0.31 -0.08 -0.09 0.08 -0.20 0.12 0.28 -0.28 -0.27 16 8 0.02 -0.08 -0.13 0.00 0.04 -0.11 0.13 0.02 0.07 17 8 0.07 -0.11 0.17 0.06 0.03 0.05 -0.02 0.08 -0.11 18 1 0.09 -0.08 0.15 0.09 0.06 0.12 -0.08 -0.02 -0.08 19 8 -0.05 0.02 0.04 -0.05 0.04 -0.05 -0.18 0.07 0.05 20 8 -0.02 0.03 0.05 0.12 -0.03 0.02 -0.01 0.05 0.10 13 14 15 A A A Frequencies -- 422.1485 496.3618 537.3888 Red. masses -- 3.5076 2.4278 3.4624 Frc consts -- 0.3683 0.3524 0.5891 IR Inten -- 3.2053 12.2901 2.1039 Atom AN X Y Z X Y Z X Y Z 1 1 -0.26 -0.08 -0.11 -0.05 0.12 0.02 0.15 0.06 -0.15 2 6 -0.03 0.07 -0.07 0.04 0.09 -0.03 0.15 0.18 -0.07 3 1 0.08 0.21 -0.16 -0.07 0.01 0.01 0.37 0.35 -0.17 4 1 -0.02 0.16 -0.24 0.09 0.26 -0.05 0.09 0.00 -0.16 5 6 0.02 0.04 0.16 0.12 -0.03 -0.11 -0.02 0.19 0.04 6 1 -0.08 0.06 0.12 0.21 -0.04 -0.09 -0.02 0.32 -0.07 7 6 0.01 0.19 0.00 0.11 -0.02 0.03 -0.10 -0.01 -0.01 8 1 -0.12 0.19 -0.01 0.31 -0.37 0.31 -0.31 0.11 -0.13 9 1 0.25 0.21 -0.05 0.04 0.37 0.32 -0.19 -0.20 -0.12 10 6 -0.01 0.17 -0.15 0.00 0.03 -0.11 0.00 -0.14 0.04 11 1 0.09 0.20 -0.14 0.04 -0.02 -0.14 -0.02 -0.16 0.03 12 6 -0.06 -0.05 0.02 0.02 -0.09 -0.06 0.00 -0.06 -0.07 13 1 -0.11 -0.31 -0.13 0.02 -0.27 -0.16 0.05 0.06 0.00 14 1 -0.10 -0.13 0.14 0.06 -0.05 0.08 0.02 -0.03 -0.10 15 1 -0.08 0.02 0.29 0.07 -0.15 0.04 0.01 -0.08 -0.20 16 8 0.13 -0.12 0.06 -0.11 0.00 0.02 -0.04 -0.09 -0.04 17 8 -0.02 -0.10 0.02 -0.01 -0.04 0.03 -0.01 -0.16 0.11 18 1 -0.06 -0.17 0.07 0.03 0.03 -0.04 0.04 -0.09 0.10 19 8 -0.11 -0.08 -0.03 -0.07 0.01 0.07 0.06 0.06 0.03 20 8 0.08 -0.05 -0.01 -0.08 0.06 0.06 -0.05 0.04 0.03 16 17 18 A A A Frequencies -- 574.6471 840.8667 858.5861 Red. masses -- 4.5654 2.5045 2.1973 Frc consts -- 0.8882 1.0433 0.9544 IR Inten -- 4.5950 5.2838 5.7691 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.14 -0.03 -0.11 -0.07 0.01 0.14 0.31 0.10 2 6 0.12 0.13 -0.04 -0.01 -0.02 0.01 0.03 0.01 -0.07 3 1 0.06 0.10 -0.02 -0.08 -0.01 -0.01 -0.29 -0.29 0.13 4 1 0.15 0.22 -0.04 0.03 0.09 0.00 0.11 0.21 0.17 5 6 0.12 0.00 -0.10 0.02 -0.01 0.02 0.01 -0.02 -0.11 6 1 0.25 0.02 -0.10 -0.14 0.03 -0.04 -0.10 -0.28 0.09 7 6 0.03 -0.09 0.01 0.11 0.06 0.11 -0.10 0.14 -0.05 8 1 0.22 -0.05 0.00 0.06 0.39 -0.14 0.00 0.01 0.06 9 1 -0.08 -0.09 0.04 0.18 -0.30 -0.15 -0.30 0.25 0.08 10 6 -0.17 0.02 0.13 0.13 -0.06 0.06 0.01 -0.06 0.07 11 1 -0.37 0.12 0.21 -0.14 0.02 0.14 0.04 0.10 0.16 12 6 -0.03 0.15 0.16 0.06 -0.10 -0.07 0.01 -0.07 -0.03 13 1 0.04 0.33 0.26 -0.15 0.11 0.09 -0.01 0.19 0.14 14 1 0.02 0.24 0.14 -0.13 -0.33 -0.51 -0.03 -0.09 -0.28 15 1 -0.01 0.10 -0.05 -0.12 0.14 0.03 -0.05 -0.02 -0.21 16 8 -0.08 -0.01 0.01 -0.06 0.01 -0.07 0.10 -0.01 0.14 17 8 0.00 -0.06 0.04 0.01 0.02 0.01 -0.02 -0.04 -0.02 18 1 0.04 0.01 0.00 0.04 0.07 0.00 -0.06 -0.11 -0.01 19 8 -0.18 -0.06 -0.13 -0.18 0.06 -0.04 -0.02 0.03 -0.02 20 8 0.18 -0.11 -0.06 0.02 0.00 0.03 0.01 0.00 0.01 19 20 21 A A A Frequencies -- 891.1050 912.1838 957.8484 Red. masses -- 2.1036 1.6198 1.8517 Frc consts -- 0.9842 0.7941 1.0010 IR Inten -- 4.0558 1.9169 8.1438 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.10 -0.06 0.35 0.39 0.04 -0.28 -0.13 0.05 2 6 -0.05 0.00 0.03 0.00 0.06 -0.07 0.11 -0.02 0.01 3 1 0.21 0.12 -0.05 -0.05 -0.20 0.12 -0.20 0.03 -0.05 4 1 -0.14 -0.29 -0.07 -0.03 -0.12 0.18 0.27 0.51 -0.07 5 6 -0.03 0.05 0.01 -0.06 0.01 -0.06 0.06 -0.08 0.02 6 1 0.19 0.11 0.00 -0.17 -0.11 0.02 -0.05 -0.13 0.04 7 6 -0.05 -0.10 -0.12 0.01 -0.09 0.08 -0.15 0.00 0.01 8 1 -0.04 -0.47 0.16 -0.07 0.13 -0.10 -0.31 -0.03 0.02 9 1 -0.14 0.25 0.15 0.05 -0.33 -0.10 -0.30 -0.07 0.00 10 6 0.16 -0.04 -0.06 0.06 0.02 -0.05 0.05 -0.03 -0.05 11 1 0.18 0.15 0.04 -0.05 -0.18 -0.17 0.04 -0.17 -0.13 12 6 0.07 0.04 0.08 0.04 0.07 0.00 0.04 0.07 0.03 13 1 -0.06 0.21 0.21 -0.10 -0.23 -0.16 -0.08 -0.12 -0.07 14 1 -0.07 -0.12 -0.22 -0.05 -0.08 0.11 -0.05 -0.06 0.07 15 1 -0.08 0.24 0.18 0.02 0.15 0.41 0.01 0.16 0.34 16 8 0.04 0.00 0.02 0.03 0.02 0.06 -0.04 -0.05 -0.04 17 8 -0.01 -0.02 0.00 -0.02 -0.05 0.00 0.03 0.07 0.00 18 1 -0.02 -0.04 0.00 -0.01 -0.04 -0.01 0.00 0.03 0.01 19 8 -0.11 0.04 -0.02 -0.02 0.00 0.00 -0.01 0.02 0.00 20 8 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1017.3442 1038.4481 1063.2323 Red. masses -- 3.0523 2.1899 2.3782 Frc consts -- 1.8613 1.3914 1.5840 IR Inten -- 5.5512 3.5100 10.4787 Atom AN X Y Z X Y Z X Y Z 1 1 -0.34 -0.39 -0.01 -0.03 0.13 0.08 0.06 -0.04 -0.06 2 6 -0.03 -0.12 0.07 0.08 0.02 -0.03 0.04 0.09 0.04 3 1 -0.07 0.05 -0.07 -0.18 -0.10 0.04 0.26 0.24 -0.06 4 1 0.00 0.03 -0.12 0.18 0.31 0.07 -0.01 -0.04 -0.08 5 6 0.10 0.07 -0.06 -0.05 -0.06 0.12 -0.04 -0.14 0.02 6 1 0.28 0.15 -0.09 -0.31 -0.18 0.17 0.16 -0.15 0.05 7 6 -0.02 0.05 0.02 0.02 -0.05 0.00 -0.10 -0.06 0.00 8 1 0.10 0.15 -0.05 -0.29 -0.18 0.06 0.24 0.00 -0.01 9 1 -0.35 -0.09 0.00 0.39 0.06 -0.02 -0.08 -0.01 0.03 10 6 0.00 -0.04 0.04 0.02 0.00 -0.07 -0.10 0.16 0.07 11 1 -0.12 -0.27 -0.09 0.14 0.21 0.04 -0.10 0.28 0.15 12 6 0.00 0.04 -0.03 -0.02 -0.02 0.06 0.11 -0.06 -0.09 13 1 -0.05 -0.22 -0.19 0.10 0.25 0.21 -0.23 -0.06 -0.05 14 1 -0.03 -0.03 0.15 0.06 0.11 -0.04 -0.13 -0.36 -0.44 15 1 0.04 0.03 0.22 -0.01 -0.07 -0.24 -0.12 0.24 0.18 16 8 0.08 0.22 0.00 0.01 0.16 -0.09 0.02 0.06 -0.02 17 8 -0.08 -0.19 0.00 -0.05 -0.11 0.00 -0.02 -0.03 -0.01 18 1 0.06 0.04 -0.06 0.08 0.10 -0.05 0.02 0.02 -0.02 19 8 -0.01 0.01 -0.01 0.00 0.00 0.01 0.07 -0.03 0.01 20 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 25 26 27 A A A Frequencies -- 1136.6822 1168.7718 1182.8375 Red. masses -- 2.2513 2.1142 2.2101 Frc consts -- 1.7138 1.7016 1.8219 IR Inten -- 16.0858 19.4002 20.7376 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.04 0.06 0.03 -0.07 -0.05 0.30 0.15 -0.08 2 6 -0.01 -0.11 -0.04 -0.01 0.02 0.03 -0.10 0.04 -0.04 3 1 -0.31 -0.25 0.04 0.11 0.08 -0.02 0.19 -0.13 0.11 4 1 0.05 0.09 0.05 -0.04 -0.09 -0.05 -0.20 -0.36 0.12 5 6 0.09 0.17 -0.05 0.05 -0.06 -0.07 0.18 -0.11 0.04 6 1 0.02 0.33 -0.19 0.13 0.03 -0.13 0.47 -0.03 0.01 7 6 -0.01 -0.10 0.06 -0.09 -0.06 0.11 -0.08 0.11 0.07 8 1 -0.41 -0.05 -0.02 -0.26 0.07 -0.01 -0.29 0.18 -0.01 9 1 0.05 -0.16 -0.02 -0.21 -0.30 -0.03 0.05 0.01 -0.04 10 6 -0.08 0.12 -0.08 0.17 0.13 0.02 -0.03 -0.05 -0.09 11 1 -0.13 0.31 0.04 0.29 0.40 0.17 -0.02 -0.19 -0.18 12 6 0.06 -0.05 0.03 -0.11 -0.04 -0.04 0.02 -0.02 0.07 13 1 -0.10 0.19 0.19 0.22 -0.06 -0.11 -0.01 0.20 0.21 14 1 -0.02 -0.12 -0.30 0.09 0.23 0.13 0.02 0.02 -0.08 15 1 -0.12 0.16 -0.04 0.08 -0.30 -0.33 -0.07 0.08 -0.02 16 8 -0.01 -0.03 0.03 0.00 0.01 0.02 -0.03 0.02 -0.05 17 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 18 1 0.00 0.00 0.02 -0.01 -0.02 -0.01 0.05 0.09 -0.02 19 8 0.06 -0.04 0.02 -0.04 0.02 0.01 0.03 0.00 0.00 20 8 -0.01 0.01 0.02 0.01 -0.02 -0.03 -0.01 0.01 0.01 28 29 30 A A A Frequencies -- 1189.6163 1273.5860 1281.6388 Red. masses -- 2.2979 2.2944 2.4166 Frc consts -- 1.9160 2.1927 2.3388 IR Inten -- 15.6013 9.2396 5.0105 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.27 0.07 -0.03 0.03 0.02 0.04 -0.03 -0.03 2 6 -0.04 -0.04 -0.11 0.01 0.00 -0.01 -0.01 0.01 0.01 3 1 -0.19 -0.38 0.14 -0.01 -0.02 0.01 0.03 0.03 0.00 4 1 -0.01 -0.07 0.25 0.01 -0.01 0.06 -0.02 -0.02 -0.06 5 6 0.10 0.07 0.18 -0.02 0.03 0.06 0.03 -0.04 -0.05 6 1 0.21 0.01 0.25 0.02 -0.20 0.25 -0.07 0.15 -0.22 7 6 -0.01 -0.03 -0.07 0.04 -0.02 0.00 -0.02 0.01 0.00 8 1 -0.03 -0.20 0.06 0.31 0.09 -0.06 -0.43 -0.13 0.06 9 1 -0.21 0.11 0.09 -0.68 -0.20 0.06 0.52 0.16 -0.04 10 6 0.03 0.04 0.14 0.06 0.08 -0.06 -0.02 -0.06 0.10 11 1 -0.01 0.17 0.24 -0.21 -0.13 -0.16 0.36 0.17 0.20 12 6 -0.01 0.03 -0.10 -0.04 -0.04 0.04 0.00 0.05 -0.06 13 1 -0.02 -0.30 -0.30 0.10 0.12 0.11 -0.05 -0.15 -0.17 14 1 -0.04 -0.06 0.09 0.07 0.14 -0.04 -0.06 -0.07 0.15 15 1 0.07 -0.05 0.11 -0.04 -0.05 -0.16 0.07 -0.02 0.14 16 8 -0.03 -0.01 -0.09 0.00 -0.01 -0.03 0.00 0.01 0.02 17 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.10 0.01 0.01 0.02 0.00 -0.01 -0.02 0.00 19 8 -0.02 0.01 0.00 0.03 -0.09 -0.16 0.01 -0.07 -0.19 20 8 0.01 -0.02 -0.02 -0.03 0.08 0.16 -0.02 0.08 0.16 31 32 33 A A A Frequencies -- 1308.0708 1348.2030 1372.6339 Red. masses -- 1.2172 1.2794 1.3095 Frc consts -- 1.2271 1.3701 1.4537 IR Inten -- 1.4155 4.5279 3.8190 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.11 0.07 -0.05 -0.13 -0.05 0.07 0.07 0.00 2 6 0.03 -0.04 -0.04 -0.01 0.02 0.03 -0.01 0.01 -0.02 3 1 -0.11 -0.08 -0.01 0.01 0.01 0.04 0.05 -0.03 0.01 4 1 0.09 0.14 0.07 -0.08 -0.15 -0.05 0.02 0.05 0.06 5 6 -0.06 0.01 0.04 0.07 0.06 -0.03 0.00 -0.08 0.05 6 1 0.42 0.28 -0.10 -0.32 -0.40 0.28 -0.27 0.47 -0.44 7 6 -0.08 -0.03 0.03 0.02 -0.03 0.01 0.04 0.01 -0.05 8 1 0.47 0.16 -0.05 -0.07 0.00 -0.02 -0.20 -0.15 0.04 9 1 0.22 -0.01 -0.03 -0.09 -0.03 0.03 -0.22 0.01 0.02 10 6 -0.01 0.01 0.01 -0.07 0.04 0.04 0.00 0.08 0.06 11 1 0.53 -0.16 -0.17 0.66 -0.22 -0.21 0.02 -0.42 -0.25 12 6 0.00 -0.02 0.01 0.02 -0.01 0.02 0.01 -0.01 0.04 13 1 0.01 0.05 0.06 -0.06 -0.04 0.01 0.00 -0.11 -0.04 14 1 0.03 0.03 -0.02 -0.05 -0.09 -0.11 -0.05 -0.06 -0.21 15 1 -0.04 0.02 -0.04 0.00 -0.01 -0.12 0.01 -0.06 -0.21 16 8 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.01 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 -0.03 -0.04 0.01 0.00 0.00 0.00 0.04 0.08 0.00 19 8 -0.01 0.02 -0.02 -0.02 0.02 -0.01 -0.01 0.01 0.00 20 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 1395.4160 1403.4478 1418.7036 Red. masses -- 1.1529 1.3227 1.2833 Frc consts -- 1.3227 1.5350 1.5218 IR Inten -- 17.6317 39.7482 12.1833 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.00 0.02 -0.09 -0.02 -0.02 0.34 0.34 0.17 2 6 0.02 0.00 0.00 0.01 0.03 -0.02 -0.06 -0.10 0.01 3 1 -0.08 0.00 -0.01 0.00 -0.08 0.06 0.24 0.33 -0.27 4 1 0.00 -0.03 -0.02 -0.01 -0.09 0.12 0.10 0.41 -0.07 5 6 -0.04 0.01 -0.02 -0.01 -0.05 0.05 -0.04 0.01 -0.01 6 1 0.35 -0.12 0.16 -0.11 0.20 -0.17 0.27 -0.08 0.11 7 6 0.02 0.01 0.00 0.08 0.02 0.01 0.08 0.02 0.02 8 1 -0.29 -0.07 0.03 -0.01 0.04 -0.02 -0.25 -0.02 0.01 9 1 0.14 0.05 0.00 -0.44 -0.14 0.04 -0.21 -0.09 0.02 10 6 0.02 0.04 0.04 -0.06 -0.06 -0.05 -0.04 -0.02 -0.01 11 1 -0.17 -0.24 -0.11 0.33 0.32 0.14 0.19 0.09 0.03 12 6 0.00 0.00 0.02 0.02 0.00 -0.03 0.01 0.02 0.01 13 1 0.03 -0.10 -0.05 -0.11 0.11 0.06 -0.06 -0.07 -0.03 14 1 -0.03 -0.02 -0.15 0.04 0.02 0.20 -0.04 -0.06 -0.03 15 1 0.01 -0.04 -0.12 -0.05 0.11 0.15 0.01 0.01 -0.05 16 8 -0.02 0.03 -0.02 -0.02 0.04 0.00 0.01 -0.01 -0.01 17 8 0.04 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 18 1 -0.36 -0.65 0.02 -0.26 -0.47 0.01 0.05 0.10 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1425.2458 1428.8454 1478.5317 Red. masses -- 1.4445 1.3912 1.0841 Frc consts -- 1.7288 1.6734 1.3963 IR Inten -- 16.5746 28.7934 1.7597 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 -0.15 -0.04 -0.04 -0.01 0.00 0.09 -0.10 -0.10 2 6 0.08 0.06 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 3 1 -0.28 -0.16 0.11 0.03 -0.03 0.02 0.06 -0.10 0.09 4 1 -0.04 -0.28 0.01 0.00 -0.02 0.06 0.03 0.12 -0.04 5 6 -0.12 -0.03 -0.02 0.02 0.00 0.01 -0.01 -0.01 0.00 6 1 0.50 -0.01 0.06 -0.08 0.04 -0.03 0.02 0.03 -0.02 7 6 0.09 0.03 0.02 -0.03 0.01 0.02 0.02 -0.07 0.00 8 1 -0.32 -0.02 0.02 0.27 0.04 0.02 -0.15 0.48 -0.41 9 1 -0.16 -0.06 0.02 -0.01 -0.10 -0.06 -0.09 0.48 0.39 10 6 -0.03 -0.02 0.00 -0.01 -0.07 -0.07 0.00 -0.01 -0.01 11 1 0.14 0.05 0.02 0.00 0.27 0.13 0.00 0.02 0.01 12 6 0.01 0.02 0.02 0.00 0.10 0.11 -0.02 0.01 0.00 13 1 -0.05 -0.10 -0.05 0.06 -0.43 -0.25 0.20 0.04 -0.01 14 1 -0.05 -0.06 -0.07 -0.26 -0.23 -0.41 -0.07 -0.06 -0.12 15 1 0.01 0.00 -0.08 0.20 -0.22 -0.36 0.11 -0.12 0.13 16 8 0.03 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 17 8 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.22 0.41 -0.01 -0.05 -0.09 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1493.1522 1498.8618 1506.8384 Red. masses -- 1.0450 1.0516 1.0485 Frc consts -- 1.3727 1.3919 1.4027 IR Inten -- 5.5192 2.2617 6.1638 Atom AN X Y Z X Y Z X Y Z 1 1 0.44 -0.35 -0.36 0.04 0.01 0.00 -0.26 -0.14 -0.04 2 6 -0.03 0.02 0.02 0.00 0.00 0.01 -0.02 0.00 -0.03 3 1 0.00 -0.36 0.29 -0.06 0.02 -0.01 0.49 -0.09 0.09 4 1 0.04 0.32 -0.36 -0.01 -0.02 -0.07 0.09 0.17 0.50 5 6 -0.03 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.03 6 1 0.08 0.02 0.03 -0.03 0.00 -0.01 0.01 -0.06 0.03 7 6 0.01 0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 8 1 0.04 -0.09 0.07 0.00 -0.07 0.06 -0.06 0.05 -0.05 9 1 -0.02 -0.10 -0.07 -0.01 -0.07 -0.05 0.06 0.08 0.04 10 6 0.00 0.00 0.00 -0.03 -0.02 0.01 0.01 -0.01 0.01 11 1 0.01 0.02 0.01 0.08 0.04 0.04 -0.02 0.01 0.03 12 6 0.01 0.00 0.01 -0.03 -0.03 0.01 0.02 -0.01 0.02 13 1 -0.13 -0.08 -0.03 0.55 -0.15 -0.16 -0.18 -0.23 -0.10 14 1 0.05 0.06 0.04 0.20 0.39 -0.47 0.17 0.24 0.00 15 1 -0.09 0.10 -0.11 -0.16 0.21 0.36 -0.24 0.27 -0.19 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.03 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1508.6723 3047.6934 3048.3982 Red. masses -- 1.0588 1.0839 1.0616 Frc consts -- 1.4199 5.9318 5.8126 IR Inten -- 9.4363 16.8563 9.9148 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.18 -0.11 -0.01 0.02 -0.03 -0.03 0.05 -0.08 2 6 -0.02 0.01 -0.02 0.00 0.00 0.01 0.00 -0.01 0.00 3 1 0.36 -0.16 0.14 0.01 -0.04 -0.07 -0.01 0.05 0.07 4 1 0.08 0.20 0.30 0.04 -0.02 0.00 0.06 -0.02 -0.01 5 6 -0.02 0.01 -0.02 0.01 -0.05 -0.06 0.00 0.00 0.00 6 1 0.08 -0.03 0.03 -0.12 0.60 0.76 0.00 0.00 0.00 7 6 0.01 0.02 0.00 0.00 0.00 0.01 -0.02 0.06 -0.03 8 1 -0.01 -0.18 0.14 0.01 -0.07 -0.09 0.03 -0.28 -0.39 9 1 0.01 -0.18 -0.14 -0.01 0.04 -0.06 0.18 -0.46 0.70 10 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 -0.05 -0.05 0.00 -0.01 0.01 -0.01 0.03 -0.05 12 6 -0.02 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.30 0.27 0.10 -0.01 0.04 -0.06 0.00 0.02 -0.03 14 1 -0.18 -0.24 -0.07 0.07 -0.04 -0.01 0.02 -0.01 0.00 15 1 0.27 -0.30 0.30 -0.04 -0.03 0.01 -0.02 -0.02 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3060.9891 3061.8754 3108.3075 Red. masses -- 1.0386 1.0360 1.0982 Frc consts -- 5.7333 5.7223 6.2512 IR Inten -- 17.8613 16.2898 6.4963 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.03 -0.05 -0.14 0.28 -0.44 -0.02 0.04 -0.05 2 6 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 0.01 3 1 0.00 0.03 0.04 -0.05 0.37 0.51 0.01 -0.05 -0.07 4 1 0.06 -0.02 -0.01 0.50 -0.17 -0.05 0.02 -0.01 0.00 5 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 6 1 -0.01 0.07 0.09 0.00 0.00 0.00 -0.02 0.07 0.09 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.08 8 1 0.00 -0.02 -0.03 -0.01 0.05 0.06 -0.07 0.50 0.66 9 1 0.00 -0.01 0.02 -0.03 0.07 -0.10 0.09 -0.24 0.34 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 11 1 0.00 0.02 -0.03 0.00 -0.01 0.01 -0.04 0.16 -0.25 12 6 -0.01 -0.02 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.08 -0.39 0.60 -0.01 0.04 -0.06 0.01 -0.02 0.04 14 1 -0.37 0.24 0.02 0.04 -0.02 0.00 0.03 -0.02 0.00 15 1 0.40 0.32 -0.06 -0.04 -0.03 0.01 -0.04 -0.03 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3126.8562 3140.4006 3143.6087 Red. masses -- 1.0930 1.1020 1.0972 Frc consts -- 6.2964 6.4035 6.3884 IR Inten -- 2.2776 16.2164 20.8795 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.03 -0.04 0.15 -0.31 0.45 0.01 -0.02 0.02 2 6 0.00 0.00 0.01 0.02 -0.02 -0.09 0.01 -0.01 -0.01 3 1 0.00 -0.03 -0.04 -0.05 0.43 0.59 -0.01 0.07 0.09 4 1 0.01 0.00 0.00 -0.29 0.09 0.01 -0.11 0.03 0.01 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 0.00 0.02 0.02 -0.01 0.07 0.08 0.00 0.02 0.02 7 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 8 1 -0.02 0.13 0.17 -0.01 0.04 0.06 -0.01 0.07 0.09 9 1 0.03 -0.09 0.13 0.01 -0.03 0.04 0.02 -0.06 0.08 10 6 -0.01 0.03 -0.05 0.00 0.00 0.01 0.00 0.03 -0.04 11 1 0.08 -0.38 0.61 -0.01 0.04 -0.06 0.07 -0.32 0.51 12 6 -0.01 -0.05 0.03 -0.01 -0.01 0.01 0.02 0.06 -0.04 13 1 -0.05 0.21 -0.33 -0.01 0.05 -0.08 0.06 -0.26 0.42 14 1 -0.19 0.11 0.02 -0.01 0.01 0.00 0.12 -0.07 -0.02 15 1 0.34 0.26 -0.04 0.09 0.07 -0.01 -0.43 -0.34 0.05 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3147.9621 3156.5915 3841.5118 Red. masses -- 1.1031 1.1008 1.0685 Frc consts -- 6.4407 6.4622 9.2902 IR Inten -- 18.4409 11.6976 45.0104 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.32 0.49 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.07 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.07 -0.11 0.00 -0.01 -0.01 0.00 0.00 0.00 4 1 0.73 -0.24 -0.08 0.02 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.02 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.01 -0.03 0.05 0.01 -0.04 0.07 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.09 0.02 0.00 0.00 0.00 0.00 13 1 0.00 -0.02 0.03 0.01 -0.10 0.16 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.71 -0.47 -0.07 0.00 0.00 0.00 15 1 -0.04 -0.03 0.00 0.35 0.30 -0.05 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 -0.05 0.03 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.85 -0.52 -0.07 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 812.758561862.598462085.09061 X 0.99896 0.04550 0.00338 Y -0.04555 0.99877 0.01955 Z -0.00249 -0.01968 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10657 0.04650 0.04154 Rotational constants (GHZ): 2.22051 0.96894 0.86555 Zero-point vibrational energy 435730.4 (Joules/Mol) 104.14206 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 92.71 115.27 155.98 193.46 245.43 (Kelvin) 299.02 302.65 333.29 391.79 438.23 496.37 582.12 607.38 714.15 773.18 826.79 1209.82 1235.31 1282.10 1312.43 1378.13 1463.73 1494.09 1529.75 1635.43 1681.60 1701.84 1711.59 1832.40 1843.99 1882.02 1939.76 1974.91 2007.69 2019.25 2041.20 2050.61 2055.79 2127.27 2148.31 2156.53 2168.00 2170.64 4384.95 4385.96 4404.08 4405.35 4472.16 4498.84 4518.33 4522.95 4529.21 4541.63 5527.07 Zero-point correction= 0.165961 (Hartree/Particle) Thermal correction to Energy= 0.176970 Thermal correction to Enthalpy= 0.177915 Thermal correction to Gibbs Free Energy= 0.128755 Sum of electronic and zero-point Energies= -497.699003 Sum of electronic and thermal Energies= -497.687993 Sum of electronic and thermal Enthalpies= -497.687049 Sum of electronic and thermal Free Energies= -497.736209 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.051 38.519 103.466 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.536 Vibrational 109.273 32.557 31.938 Vibration 1 0.597 1.971 4.317 Vibration 2 0.600 1.963 3.888 Vibration 3 0.606 1.942 3.297 Vibration 4 0.613 1.919 2.881 Vibration 5 0.626 1.879 2.429 Vibration 6 0.641 1.829 2.063 Vibration 7 0.643 1.825 2.041 Vibration 8 0.653 1.793 1.866 Vibration 9 0.675 1.724 1.582 Vibration 10 0.695 1.665 1.392 Vibration 11 0.723 1.585 1.189 Vibration 12 0.770 1.460 0.946 Vibration 13 0.784 1.422 0.885 Vibration 14 0.852 1.258 0.667 Vibration 15 0.892 1.167 0.571 Vibration 16 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.598505D-59 -59.222932 -136.365841 Total V=0 0.129908D+18 17.113635 39.405600 Vib (Bot) 0.762633D-73 -73.117685 -168.359690 Vib (Bot) 1 0.320308D+01 0.505568 1.164114 Vib (Bot) 2 0.257054D+01 0.410025 0.944117 Vib (Bot) 3 0.188978D+01 0.276411 0.636461 Vib (Bot) 4 0.151445D+01 0.180254 0.415049 Vib (Bot) 5 0.118118D+01 0.072315 0.166511 Vib (Bot) 6 0.956497D+00 -0.019316 -0.044477 Vib (Bot) 7 0.944082D+00 -0.024990 -0.057542 Vib (Bot) 8 0.849621D+00 -0.070775 -0.162965 Vib (Bot) 9 0.708885D+00 -0.149424 -0.344062 Vib (Bot) 10 0.622763D+00 -0.205677 -0.473589 Vib (Bot) 11 0.536523D+00 -0.270411 -0.622645 Vib (Bot) 12 0.439041D+00 -0.357495 -0.823162 Vib (Bot) 13 0.415258D+00 -0.381682 -0.878854 Vib (Bot) 14 0.332183D+00 -0.478622 -1.102068 Vib (Bot) 15 0.295551D+00 -0.529367 -1.218913 Vib (Bot) 16 0.266595D+00 -0.574147 -1.322023 Vib (V=0) 0.165532D+04 3.218882 7.411751 Vib (V=0) 1 0.374187D+01 0.573089 1.319587 Vib (V=0) 2 0.311872D+01 0.493976 1.137422 Vib (V=0) 3 0.245481D+01 0.390017 0.898048 Vib (V=0) 4 0.209485D+01 0.321153 0.739482 Vib (V=0) 5 0.178264D+01 0.251065 0.578098 Vib (V=0) 6 0.157930D+01 0.198465 0.456981 Vib (V=0) 7 0.156831D+01 0.195432 0.450000 Vib (V=0) 8 0.148583D+01 0.171968 0.395972 Vib (V=0) 9 0.136748D+01 0.135920 0.312968 Vib (V=0) 10 0.129864D+01 0.113490 0.261321 Vib (V=0) 11 0.123339D+01 0.091100 0.209764 Vib (V=0) 12 0.116540D+01 0.066475 0.153064 Vib (V=0) 13 0.114995D+01 0.060680 0.139722 Vib (V=0) 14 0.110029D+01 0.041506 0.095572 Vib (V=0) 15 0.108082D+01 0.033753 0.077719 Vib (V=0) 16 0.106663D+01 0.028015 0.064507 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.635989D+06 5.803449 13.362936 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000266 -0.000000938 0.000004337 2 6 0.000001314 0.000004853 0.000000878 3 1 0.000001089 -0.000003930 -0.000001939 4 1 -0.000003019 0.000002527 0.000000141 5 6 0.000000566 0.000004531 0.000005354 6 1 -0.000001539 0.000001982 0.000003369 7 6 0.000001052 -0.000002319 0.000002734 8 1 -0.000001372 -0.000005151 -0.000002068 9 1 0.000002909 -0.000003108 0.000004653 10 6 0.000006372 0.000000293 0.000000191 11 1 -0.000002889 0.000001656 -0.000003634 12 6 -0.000003402 -0.000001589 -0.000000582 13 1 -0.000003555 0.000002919 0.000005259 14 1 -0.000000474 0.000004012 -0.000001811 15 1 0.000005645 0.000002132 -0.000000656 16 8 -0.000011397 -0.000015760 -0.000012596 17 8 0.000018555 0.000008688 -0.000002633 18 1 -0.000010381 0.000002802 -0.000004142 19 8 0.000001583 -0.000007533 -0.000017338 20 8 -0.000001323 0.000003932 0.000020483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020483 RMS 0.000006209 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018725 RMS 0.000003811 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 --- 0.00142 0.00206 0.00284 0.00484 0.00600 Eigenvalues --- 0.00770 0.01061 0.03264 0.03693 0.03930 Eigenvalues --- 0.04108 0.04382 0.04459 0.04552 0.04592 Eigenvalues --- 0.05457 0.06035 0.06885 0.06939 0.07569 Eigenvalues --- 0.11227 0.12460 0.12503 0.13293 0.13835 Eigenvalues --- 0.14340 0.14665 0.17786 0.18301 0.18615 Eigenvalues --- 0.19094 0.19658 0.23012 0.24382 0.27827 Eigenvalues --- 0.28781 0.30031 0.30597 0.31614 0.33290 Eigenvalues --- 0.33776 0.33907 0.34096 0.34222 0.34461 Eigenvalues --- 0.34516 0.34608 0.34944 0.35055 0.35179 Eigenvalues --- 0.36586 0.46105 0.52914 0.53646 Angle between quadratic step and forces= 79.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041688 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05786 0.00000 0.00000 0.00001 0.00001 2.05787 R2 2.05982 0.00000 0.00000 0.00001 0.00001 2.05983 R3 2.05660 0.00000 0.00000 0.00001 0.00001 2.05661 R4 2.87016 0.00000 0.00000 0.00000 0.00000 2.87016 R5 2.06655 0.00000 0.00000 0.00001 0.00001 2.06656 R6 2.88312 0.00001 0.00000 0.00001 0.00001 2.88314 R7 2.69483 0.00001 0.00000 0.00002 0.00002 2.69485 R8 2.06186 0.00001 0.00000 0.00001 0.00001 2.06187 R9 2.06671 0.00000 0.00000 0.00001 0.00001 2.06672 R10 2.87429 0.00001 0.00000 0.00001 0.00001 2.87430 R11 2.05485 0.00000 0.00000 0.00002 0.00002 2.05487 R12 2.85596 0.00001 0.00000 0.00002 0.00002 2.85598 R13 2.76663 0.00000 0.00000 0.00000 0.00000 2.76663 R14 2.06106 0.00000 0.00000 0.00001 0.00001 2.06107 R15 2.05567 0.00000 0.00000 0.00001 0.00001 2.05567 R16 2.05724 0.00001 0.00000 0.00002 0.00002 2.05725 R17 2.69611 0.00002 0.00000 0.00007 0.00007 2.69617 R18 1.81760 0.00001 0.00000 0.00002 0.00002 1.81762 R19 2.45579 -0.00002 0.00000 -0.00004 -0.00004 2.45575 A1 1.89056 0.00000 0.00000 -0.00001 -0.00001 1.89055 A2 1.89807 0.00000 0.00000 0.00000 0.00000 1.89808 A3 1.91817 0.00000 0.00000 0.00000 0.00000 1.91817 A4 1.89666 0.00000 0.00000 0.00001 0.00001 1.89666 A5 1.92730 0.00000 0.00000 0.00000 0.00000 1.92730 A6 1.93225 0.00000 0.00000 -0.00001 -0.00001 1.93225 A7 1.91435 0.00000 0.00000 0.00000 0.00000 1.91435 A8 1.93736 0.00000 0.00000 -0.00001 -0.00001 1.93735 A9 1.82548 0.00000 0.00000 -0.00003 -0.00003 1.82545 A10 1.93322 0.00000 0.00000 0.00003 0.00003 1.93325 A11 1.88481 0.00000 0.00000 0.00003 0.00003 1.88484 A12 1.96493 0.00000 0.00000 -0.00002 -0.00002 1.96491 A13 1.89109 0.00000 0.00000 -0.00003 -0.00003 1.89107 A14 1.88278 0.00000 0.00000 0.00004 0.00004 1.88282 A15 2.03334 0.00000 0.00000 -0.00002 -0.00002 2.03332 A16 1.87702 0.00000 0.00000 -0.00001 -0.00001 1.87701 A17 1.88911 0.00000 0.00000 0.00005 0.00005 1.88916 A18 1.88508 0.00000 0.00000 -0.00003 -0.00003 1.88505 A19 1.93782 0.00000 0.00000 0.00001 0.00001 1.93783 A20 2.00609 0.00000 0.00000 -0.00002 -0.00002 2.00607 A21 1.87857 0.00000 0.00000 0.00001 0.00001 1.87858 A22 1.94380 0.00000 0.00000 -0.00003 -0.00003 1.94376 A23 1.84976 0.00000 0.00000 0.00002 0.00002 1.84978 A24 1.83686 0.00000 0.00000 0.00002 0.00002 1.83688 A25 1.93730 0.00000 0.00000 0.00007 0.00007 1.93737 A26 1.91138 0.00000 0.00000 -0.00001 -0.00001 1.91137 A27 1.92910 0.00000 0.00000 -0.00003 -0.00003 1.92907 A28 1.90017 0.00000 0.00000 -0.00002 -0.00002 1.90015 A29 1.89637 0.00000 0.00000 -0.00001 -0.00001 1.89635 A30 1.88862 0.00000 0.00000 0.00000 0.00000 1.88862 A31 1.89889 0.00000 0.00000 -0.00002 -0.00002 1.89887 A32 1.76160 -0.00001 0.00000 -0.00005 -0.00005 1.76155 A33 1.95928 0.00000 0.00000 0.00002 0.00002 1.95930 D1 -1.11888 0.00000 0.00000 0.00007 0.00007 -1.11881 D2 1.02316 0.00000 0.00000 0.00010 0.00010 1.02326 D3 -3.13652 0.00000 0.00000 0.00005 0.00005 -3.13647 D4 3.07961 0.00000 0.00000 0.00008 0.00008 3.07969 D5 -1.06153 0.00000 0.00000 0.00011 0.00011 -1.06142 D6 1.06198 0.00000 0.00000 0.00006 0.00006 1.06203 D7 0.97827 0.00000 0.00000 0.00007 0.00007 0.97834 D8 3.12032 0.00000 0.00000 0.00010 0.00010 3.12042 D9 -1.03936 0.00000 0.00000 0.00005 0.00005 -1.03931 D10 1.02572 0.00000 0.00000 0.00033 0.00033 1.02604 D11 -1.00146 0.00000 0.00000 0.00033 0.00033 -1.00113 D12 -3.12352 0.00000 0.00000 0.00035 0.00035 -3.12317 D13 -3.12637 0.00000 0.00000 0.00034 0.00034 -3.12603 D14 1.12964 0.00000 0.00000 0.00034 0.00034 1.12998 D15 -0.99243 0.00000 0.00000 0.00037 0.00037 -0.99206 D16 -1.01403 0.00000 0.00000 0.00038 0.00038 -1.01364 D17 -3.04120 0.00000 0.00000 0.00039 0.00039 -3.04082 D18 1.11992 0.00000 0.00000 0.00041 0.00041 1.12033 D19 2.82756 0.00000 0.00000 0.00006 0.00006 2.82763 D20 0.78943 0.00000 0.00000 0.00006 0.00006 0.78950 D21 -1.35036 0.00000 0.00000 0.00002 0.00002 -1.35034 D22 -1.11672 0.00000 0.00000 -0.00017 -0.00017 -1.11689 D23 1.10931 0.00000 0.00000 -0.00022 -0.00022 1.10909 D24 -3.13396 0.00000 0.00000 -0.00020 -0.00020 -3.13417 D25 1.01826 0.00000 0.00000 -0.00018 -0.00018 1.01808 D26 -3.03889 0.00000 0.00000 -0.00023 -0.00023 -3.03912 D27 -0.99898 0.00000 0.00000 -0.00021 -0.00021 -0.99919 D28 3.04561 0.00000 0.00000 -0.00018 -0.00018 3.04543 D29 -1.01154 0.00000 0.00000 -0.00023 -0.00023 -1.01177 D30 1.02837 0.00000 0.00000 -0.00021 -0.00021 1.02816 D31 0.92100 0.00000 0.00000 -0.00095 -0.00095 0.92005 D32 -1.17756 0.00000 0.00000 -0.00096 -0.00096 -1.17852 D33 3.02649 0.00000 0.00000 -0.00094 -0.00094 3.02555 D34 -3.13917 0.00000 0.00000 -0.00098 -0.00098 -3.14015 D35 1.04545 0.00000 0.00000 -0.00100 -0.00100 1.04446 D36 -1.03369 0.00000 0.00000 -0.00097 -0.00097 -1.03466 D37 -1.14250 0.00000 0.00000 -0.00096 -0.00096 -1.14346 D38 3.04213 0.00000 0.00000 -0.00098 -0.00098 3.04115 D39 0.96299 0.00000 0.00000 -0.00095 -0.00095 0.96203 D40 1.25339 0.00000 0.00000 -0.00033 -0.00033 1.25307 D41 -0.82117 0.00000 0.00000 -0.00035 -0.00035 -0.82152 D42 -2.88233 0.00000 0.00000 -0.00033 -0.00033 -2.88266 D43 -2.01296 0.00000 0.00000 -0.00031 -0.00031 -2.01327 Item Value Threshold Converged? 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TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 2 days 14 hours 59 minutes 55.9 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 19:35:23 2017.