Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224572/Gau-127349.inp" -scrdir="/scratch/7224572/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 127359. 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-r017.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -0.25512 2.04049 1.29157 6 -1.17849 1.45485 1.2465 1 -1.35581 0.99904 2.22796 1 -2.00393 2.13882 1.02696 6 -1.07258 0.39134 0.15619 1 -0.90397 0.87033 -0.81515 6 -0.00815 -0.68511 0.41823 1 -0.13423 -1.48402 -0.32147 1 -0.19485 -1.12397 1.40864 6 1.4492 -0.21949 0.38581 1 1.61815 0.64603 1.03206 6 2.44244 -1.33389 0.6891 1 2.32219 -2.16748 -0.01169 1 2.27631 -1.71237 1.70379 1 3.47146 -0.96686 0.62135 8 -2.38068 -0.20735 0.12449 8 -2.46451 -0.98315 -1.11612 1 -2.96944 -1.74976 -0.7919 8 1.77926 0.24738 -0.97812 8 1.60778 1.55106 -1.12365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0944 estimate D2E/DX2 ! ! R2 R(2,3) 1.0966 estimate D2E/DX2 ! ! R3 R(2,4) 1.0942 estimate D2E/DX2 ! ! R4 R(2,5) 1.5268 estimate D2E/DX2 ! ! R5 R(5,6) 1.0961 estimate D2E/DX2 ! ! R6 R(5,7) 1.5364 estimate D2E/DX2 ! ! R7 R(5,16) 1.4389 estimate D2E/DX2 ! ! R8 R(7,8) 1.096 estimate D2E/DX2 ! ! R9 R(7,9) 1.0993 estimate D2E/DX2 ! ! R10 R(7,10) 1.5303 estimate D2E/DX2 ! ! R11 R(10,11) 1.0933 estimate D2E/DX2 ! ! R12 R(10,12) 1.5233 estimate D2E/DX2 ! ! R13 R(10,19) 1.4789 estimate D2E/DX2 ! ! R14 R(12,13) 1.0956 estimate D2E/DX2 ! ! R15 R(12,14) 1.0956 estimate D2E/DX2 ! ! R16 R(12,15) 1.0946 estimate D2E/DX2 ! ! R17 R(16,17) 1.4656 estimate D2E/DX2 ! ! R18 R(17,18) 0.9735 estimate D2E/DX2 ! ! R19 R(19,20) 1.3229 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.7857 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.0735 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.0993 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5064 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.1517 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1482 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.8238 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.4758 estimate D2E/DX2 ! ! A9 A(2,5,16) 104.0338 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.5333 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.5865 estimate D2E/DX2 ! ! A12 A(7,5,16) 110.003 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.4154 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.4044 estimate D2E/DX2 ! ! A15 A(5,7,10) 116.2957 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.3086 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.484 estimate D2E/DX2 ! ! A18 A(9,7,10) 107.5964 estimate D2E/DX2 ! ! A19 A(7,10,11) 112.0572 estimate D2E/DX2 ! ! A20 A(7,10,12) 113.2127 estimate D2E/DX2 ! ! A21 A(7,10,19) 109.1557 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.1434 estimate D2E/DX2 ! ! A23 A(11,10,19) 105.1139 estimate D2E/DX2 ! ! A24 A(12,10,19) 105.6077 estimate D2E/DX2 ! ! A25 A(10,12,13) 110.9578 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.7696 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.8138 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.2337 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.5844 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.4031 estimate D2E/DX2 ! ! A31 A(5,16,17) 106.9108 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.4729 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.5577 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -59.8507 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 65.1622 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -174.7589 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 179.5343 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -55.4528 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 64.626 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 59.2373 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -175.7498 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -55.6709 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 170.1595 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 53.9749 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -67.3441 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -65.2024 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 178.613 estimate D2E/DX2 ! ! D15 D(6,5,7,10) 57.294 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 53.4636 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -62.721 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 175.96 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 165.5185 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 49.0359 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -71.4252 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 51.8601 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 178.5325 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -64.1525 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 174.3204 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -59.0071 estimate D2E/DX2 ! ! D27 D(8,7,10,19) 58.3078 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -69.8867 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 56.7857 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 174.1006 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 57.3162 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -62.2686 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 178.0271 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -175.5297 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 64.8855 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -54.8188 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -62.058 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 178.3572 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 58.6528 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 93.4737 estimate D2E/DX2 ! ! D41 D(11,10,19,20) -26.8979 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -144.5033 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 142.0259 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.255124 2.040490 1.291567 2 6 0 -1.178489 1.454845 1.246505 3 1 0 -1.355810 0.999041 2.227958 4 1 0 -2.003929 2.138823 1.026960 5 6 0 -1.072584 0.391339 0.156194 6 1 0 -0.903966 0.870329 -0.815149 7 6 0 -0.008152 -0.685112 0.418230 8 1 0 -0.134231 -1.484024 -0.321472 9 1 0 -0.194847 -1.123972 1.408640 10 6 0 1.449197 -0.219485 0.385809 11 1 0 1.618151 0.646031 1.032057 12 6 0 2.442442 -1.333892 0.689104 13 1 0 2.322185 -2.167478 -0.011686 14 1 0 2.276307 -1.712372 1.703792 15 1 0 3.471459 -0.966855 0.621349 16 8 0 -2.380683 -0.207352 0.124488 17 8 0 -2.464506 -0.983149 -1.116116 18 1 0 -2.969443 -1.749756 -0.791895 19 8 0 1.779258 0.247384 -0.978117 20 8 0 1.607776 1.551064 -1.123652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094355 0.000000 3 H 1.781279 1.096563 0.000000 4 H 1.771442 1.094247 1.778077 0.000000 5 C 2.162640 1.526774 2.177550 2.163178 0.000000 6 H 2.495701 2.160426 3.079161 2.492461 1.096071 7 C 2.872737 2.575877 2.815612 3.511166 1.536368 8 H 3.877977 3.490842 3.762640 4.294073 2.150734 9 H 3.167201 2.764803 2.554663 3.750238 2.152954 10 C 2.971968 3.232478 3.570208 4.230457 2.604843 11 H 2.349685 2.919137 3.224785 3.917642 2.841137 12 C 4.361912 4.604225 4.715651 5.651912 3.951686 13 H 5.103723 5.192204 5.345138 6.191791 4.254431 14 H 4.545552 4.709139 4.562761 5.797433 4.246849 15 H 4.835363 5.279912 5.454215 6.307902 4.765437 16 O 3.306489 2.338181 2.632553 2.541837 1.438944 17 O 4.452044 3.630376 4.042414 3.814658 2.333546 18 H 5.106301 4.199054 4.390810 4.400170 3.013509 19 O 3.536298 3.892964 4.546708 4.680852 3.072521 20 O 3.089210 3.659259 4.507867 4.244409 3.188620 6 7 8 9 10 6 H 0.000000 7 C 2.177867 0.000000 8 H 2.525705 1.096045 0.000000 9 H 3.070069 1.099257 1.768219 0.000000 10 C 2.857861 1.530270 2.146287 2.137092 0.000000 11 H 3.134255 2.189426 3.072461 2.561579 1.093298 12 C 4.280165 2.549451 2.771831 2.741732 1.523295 13 H 4.503540 2.795122 2.568474 3.072732 2.171356 14 H 4.809319 2.815437 3.156664 2.557329 2.156363 15 H 4.958136 3.496903 3.762629 3.753174 2.168775 16 O 2.055482 2.437918 2.622083 2.695759 3.838804 17 O 2.441566 2.911480 2.512472 3.397878 4.260990 18 H 3.336402 3.371515 2.886233 3.596157 4.822146 19 O 2.759404 2.452380 2.662780 3.387376 1.478919 20 O 2.620577 3.160555 3.590242 4.100947 2.332051 11 12 13 14 15 11 H 0.000000 12 C 2.171904 0.000000 13 H 3.082352 1.095643 0.000000 14 H 2.538988 1.095646 1.775413 0.000000 15 H 2.490950 1.094615 1.778499 1.776476 0.000000 16 O 4.188391 4.985019 5.096823 5.142649 5.922101 17 O 4.892542 5.240227 5.053198 5.564077 6.185041 18 H 5.487496 5.626260 5.365123 5.809281 6.640438 19 O 2.055645 2.391626 2.657126 3.358621 2.626064 20 O 2.338006 3.507951 3.946442 4.369369 3.585841 16 17 18 19 20 16 O 0.000000 17 O 1.465601 0.000000 18 H 1.888228 0.973533 0.000000 19 O 4.327543 4.420723 5.154940 0.000000 20 O 4.534058 4.796433 5.653000 1.322939 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.255124 2.040490 1.291567 2 6 0 -1.178489 1.454845 1.246505 3 1 0 -1.355810 0.999041 2.227958 4 1 0 -2.003929 2.138823 1.026960 5 6 0 -1.072584 0.391339 0.156194 6 1 0 -0.903966 0.870329 -0.815149 7 6 0 -0.008152 -0.685112 0.418230 8 1 0 -0.134231 -1.484024 -0.321472 9 1 0 -0.194847 -1.123972 1.408640 10 6 0 1.449197 -0.219485 0.385809 11 1 0 1.618151 0.646031 1.032057 12 6 0 2.442442 -1.333892 0.689104 13 1 0 2.322185 -2.167478 -0.011686 14 1 0 2.276307 -1.712372 1.703792 15 1 0 3.471459 -0.966855 0.621349 16 8 0 -2.380683 -0.207352 0.124488 17 8 0 -2.464506 -0.983149 -1.116116 18 1 0 -2.969443 -1.749756 -0.791895 19 8 0 1.779258 0.247384 -0.978117 20 8 0 1.607776 1.551064 -1.123652 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1475762 0.9227033 0.8636639 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 492.0966056077 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 492.0847059879 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.01D-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) = -497.862251487 A.U. after 19 cycles NFock= 19 Conv=0.65D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -- -19.37185 -19.32502 -19.31511 -19.31267 -10.36631 Alpha occ. eigenvalues -- -10.35040 -10.30124 -10.29960 -10.28663 -1.29192 Alpha occ. eigenvalues -- -1.21909 -1.02463 -0.99282 -0.88797 -0.84780 Alpha occ. eigenvalues -- -0.80269 -0.72016 -0.68302 -0.63064 -0.61913 Alpha occ. eigenvalues -- -0.59989 -0.58102 -0.56235 -0.54746 -0.52812 Alpha occ. eigenvalues -- -0.51035 -0.49871 -0.48733 -0.48085 -0.47191 Alpha occ. eigenvalues -- -0.45338 -0.44382 -0.43028 -0.41547 -0.37058 Alpha occ. eigenvalues -- -0.36723 -0.34381 Alpha virt. eigenvalues -- 0.02637 0.03298 0.03686 0.04359 0.05025 Alpha virt. eigenvalues -- 0.05759 0.05838 0.06662 0.06792 0.07716 Alpha virt. eigenvalues -- 0.08159 0.08920 0.10550 0.10694 0.11085 Alpha virt. eigenvalues -- 0.11406 0.12208 0.12493 0.12747 0.13386 Alpha virt. eigenvalues -- 0.13457 0.13581 0.14036 0.14574 0.15108 Alpha virt. eigenvalues -- 0.15148 0.15820 0.16016 0.16644 0.17111 Alpha virt. eigenvalues -- 0.18242 0.18862 0.19468 0.20286 0.20360 Alpha virt. eigenvalues -- 0.20683 0.21224 0.22266 0.22561 0.23467 Alpha virt. eigenvalues -- 0.23556 0.24298 0.25288 0.25509 0.25811 Alpha virt. eigenvalues -- 0.25960 0.26291 0.26565 0.27307 0.27554 Alpha virt. eigenvalues -- 0.28351 0.28846 0.29052 0.29491 0.30081 Alpha virt. eigenvalues -- 0.30596 0.31127 0.31524 0.32364 0.32744 Alpha virt. eigenvalues -- 0.33218 0.33583 0.34611 0.34729 0.35151 Alpha virt. eigenvalues -- 0.35826 0.36346 0.36972 0.37283 0.38196 Alpha virt. eigenvalues -- 0.38569 0.39077 0.39181 0.39652 0.40116 Alpha virt. eigenvalues -- 0.40878 0.41187 0.41425 0.41840 0.42151 Alpha virt. eigenvalues -- 0.42359 0.42864 0.43392 0.43940 0.44205 Alpha virt. eigenvalues -- 0.44727 0.45135 0.45552 0.45948 0.46339 Alpha virt. eigenvalues -- 0.46945 0.47593 0.47950 0.48989 0.49551 Alpha virt. eigenvalues -- 0.50168 0.50682 0.51759 0.52586 0.52636 Alpha virt. eigenvalues -- 0.53187 0.53514 0.54254 0.55255 0.55464 Alpha virt. eigenvalues -- 0.55705 0.56965 0.57261 0.57583 0.58382 Alpha virt. eigenvalues -- 0.59001 0.59947 0.60146 0.60701 0.60957 Alpha virt. eigenvalues -- 0.61965 0.62787 0.63568 0.64753 0.65198 Alpha virt. eigenvalues -- 0.65864 0.66906 0.67282 0.67856 0.68920 Alpha virt. eigenvalues -- 0.69826 0.70318 0.71838 0.72611 0.73416 Alpha virt. eigenvalues -- 0.74020 0.74463 0.75353 0.75885 0.76593 Alpha virt. eigenvalues -- 0.76878 0.78085 0.78884 0.79220 0.79783 Alpha virt. eigenvalues -- 0.80210 0.80676 0.81132 0.81840 0.82653 Alpha virt. eigenvalues -- 0.83054 0.83507 0.83914 0.84454 0.84927 Alpha virt. eigenvalues -- 0.86455 0.87184 0.87524 0.87622 0.88388 Alpha virt. eigenvalues -- 0.89585 0.90065 0.90314 0.91215 0.91740 Alpha virt. eigenvalues -- 0.91796 0.92900 0.93221 0.93733 0.94396 Alpha virt. eigenvalues -- 0.94679 0.95193 0.96067 0.96680 0.98142 Alpha virt. eigenvalues -- 0.98437 0.99454 0.99640 1.00596 1.01361 Alpha virt. eigenvalues -- 1.01449 1.01965 1.02792 1.03481 1.03920 Alpha virt. eigenvalues -- 1.04774 1.06067 1.06203 1.06679 1.07384 Alpha virt. eigenvalues -- 1.07708 1.08778 1.09049 1.09178 1.09607 Alpha virt. eigenvalues -- 1.11275 1.11683 1.11811 1.12248 1.13723 Alpha virt. eigenvalues -- 1.14106 1.14525 1.16026 1.16515 1.16808 Alpha virt. eigenvalues -- 1.17259 1.18730 1.18939 1.20130 1.20752 Alpha virt. eigenvalues -- 1.22137 1.22261 1.23193 1.23527 1.25728 Alpha virt. eigenvalues -- 1.26038 1.26843 1.27175 1.28694 1.28911 Alpha virt. eigenvalues -- 1.30506 1.30617 1.31399 1.32335 1.33438 Alpha virt. eigenvalues -- 1.33625 1.34444 1.35905 1.36136 1.37970 Alpha virt. eigenvalues -- 1.38347 1.39177 1.40055 1.40579 1.41386 Alpha virt. eigenvalues -- 1.42752 1.44230 1.45014 1.45420 1.45563 Alpha virt. eigenvalues -- 1.47027 1.47879 1.49064 1.49951 1.50444 Alpha virt. eigenvalues -- 1.51142 1.51722 1.52403 1.52770 1.53734 Alpha virt. eigenvalues -- 1.54652 1.55014 1.55524 1.55983 1.57407 Alpha virt. eigenvalues -- 1.57988 1.58429 1.59295 1.59458 1.59834 Alpha virt. eigenvalues -- 1.60619 1.61921 1.62632 1.63365 1.64257 Alpha virt. eigenvalues -- 1.64452 1.65282 1.66597 1.66777 1.67844 Alpha virt. eigenvalues -- 1.68509 1.69492 1.69975 1.71336 1.71858 Alpha virt. eigenvalues -- 1.72346 1.73424 1.73733 1.74104 1.75565 Alpha virt. eigenvalues -- 1.76261 1.76888 1.77528 1.78886 1.80120 Alpha virt. eigenvalues -- 1.80856 1.81671 1.82603 1.82911 1.84497 Alpha virt. eigenvalues -- 1.85077 1.85813 1.86571 1.87733 1.88401 Alpha virt. eigenvalues -- 1.89134 1.91196 1.91426 1.92650 1.93872 Alpha virt. eigenvalues -- 1.95023 1.96027 1.96783 1.98755 2.00189 Alpha virt. eigenvalues -- 2.01263 2.01918 2.02385 2.02748 2.04197 Alpha virt. eigenvalues -- 2.05855 2.07023 2.08302 2.09147 2.09529 Alpha virt. eigenvalues -- 2.10064 2.10331 2.12395 2.13114 2.13309 Alpha virt. eigenvalues -- 2.15034 2.15929 2.16375 2.17440 2.18493 Alpha virt. eigenvalues -- 2.19016 2.20007 2.21309 2.22251 2.22967 Alpha virt. eigenvalues -- 2.24139 2.26126 2.27150 2.27939 2.29462 Alpha virt. eigenvalues -- 2.30149 2.32224 2.32732 2.34108 2.34698 Alpha virt. eigenvalues -- 2.36070 2.36892 2.39286 2.39611 2.40210 Alpha virt. eigenvalues -- 2.40986 2.41984 2.43487 2.45250 2.45624 Alpha virt. eigenvalues -- 2.49076 2.50379 2.51253 2.52574 2.54484 Alpha virt. eigenvalues -- 2.55676 2.58962 2.59800 2.61246 2.62598 Alpha virt. eigenvalues -- 2.63522 2.65223 2.66965 2.67434 2.69812 Alpha virt. eigenvalues -- 2.71312 2.72573 2.75761 2.77870 2.78866 Alpha virt. eigenvalues -- 2.80625 2.81926 2.84301 2.86012 2.87540 Alpha virt. eigenvalues -- 2.92461 2.93612 2.94922 2.96066 2.97423 Alpha virt. eigenvalues -- 2.99407 3.00266 3.02969 3.05396 3.05910 Alpha virt. eigenvalues -- 3.09269 3.11715 3.15050 3.18911 3.21018 Alpha virt. eigenvalues -- 3.21542 3.22684 3.23201 3.25622 3.27239 Alpha virt. eigenvalues -- 3.28171 3.28875 3.29840 3.30943 3.32990 Alpha virt. eigenvalues -- 3.34077 3.35010 3.37341 3.37543 3.41932 Alpha virt. eigenvalues -- 3.43018 3.44360 3.45078 3.46031 3.47758 Alpha virt. eigenvalues -- 3.48526 3.49357 3.50247 3.51859 3.52583 Alpha virt. eigenvalues -- 3.55207 3.56785 3.57344 3.59640 3.61141 Alpha virt. eigenvalues -- 3.62538 3.63017 3.63898 3.64685 3.66549 Alpha virt. eigenvalues -- 3.66825 3.68159 3.68780 3.70538 3.71389 Alpha virt. eigenvalues -- 3.72888 3.73871 3.74359 3.76019 3.77645 Alpha virt. eigenvalues -- 3.79440 3.80986 3.81850 3.83764 3.86423 Alpha virt. eigenvalues -- 3.88468 3.89480 3.90976 3.91673 3.92601 Alpha virt. eigenvalues -- 3.93792 3.96977 3.97359 3.98424 3.99428 Alpha virt. eigenvalues -- 4.00964 4.01798 4.02478 4.03797 4.04897 Alpha virt. eigenvalues -- 4.06098 4.06976 4.07671 4.08608 4.08784 Alpha virt. eigenvalues -- 4.10363 4.11583 4.12513 4.15041 4.16641 Alpha virt. eigenvalues -- 4.18646 4.19938 4.22349 4.23219 4.24508 Alpha virt. eigenvalues -- 4.26553 4.28066 4.30718 4.30967 4.33070 Alpha virt. eigenvalues -- 4.34357 4.36706 4.38580 4.39560 4.40162 Alpha virt. eigenvalues -- 4.40951 4.42680 4.44915 4.46999 4.47657 Alpha virt. eigenvalues -- 4.48695 4.50276 4.52343 4.53057 4.55273 Alpha virt. eigenvalues -- 4.57151 4.58425 4.59298 4.59911 4.61986 Alpha virt. eigenvalues -- 4.63255 4.64794 4.65905 4.67962 4.68821 Alpha virt. eigenvalues -- 4.69547 4.69792 4.73677 4.74786 4.76476 Alpha virt. eigenvalues -- 4.77896 4.81223 4.82395 4.83107 4.86584 Alpha virt. eigenvalues -- 4.88241 4.90450 4.90881 4.92345 4.96674 Alpha virt. eigenvalues -- 4.98622 4.99319 5.00342 5.01768 5.03066 Alpha virt. eigenvalues -- 5.03541 5.06590 5.07046 5.08975 5.10030 Alpha virt. eigenvalues -- 5.11979 5.13245 5.14995 5.17492 5.18561 Alpha virt. eigenvalues -- 5.18964 5.20819 5.23163 5.24858 5.25492 Alpha virt. eigenvalues -- 5.26399 5.27573 5.29473 5.31649 5.32304 Alpha virt. eigenvalues -- 5.33977 5.39056 5.40369 5.40749 5.44333 Alpha virt. eigenvalues -- 5.46613 5.49400 5.52590 5.53454 5.55447 Alpha virt. eigenvalues -- 5.56648 5.59754 5.63463 5.65190 5.68028 Alpha virt. eigenvalues -- 5.74524 5.76553 5.80875 5.81797 5.84797 Alpha virt. eigenvalues -- 5.86216 5.89448 5.91095 5.92503 5.94564 Alpha virt. eigenvalues -- 5.96562 5.99712 6.01389 6.04241 6.06783 Alpha virt. eigenvalues -- 6.15514 6.20237 6.24510 6.24955 6.27849 Alpha virt. eigenvalues -- 6.29165 6.30783 6.33068 6.40559 6.42195 Alpha virt. eigenvalues -- 6.45818 6.47416 6.49869 6.51716 6.54710 Alpha virt. eigenvalues -- 6.55854 6.57666 6.59439 6.62534 6.63179 Alpha virt. eigenvalues -- 6.64203 6.66856 6.67501 6.71804 6.75457 Alpha virt. eigenvalues -- 6.80395 6.80922 6.81410 6.81994 6.88790 Alpha virt. eigenvalues -- 6.89645 6.91488 6.93605 6.97173 6.97507 Alpha virt. eigenvalues -- 7.02157 7.05989 7.08320 7.11799 7.14298 Alpha virt. eigenvalues -- 7.15401 7.18484 7.19824 7.24847 7.31129 Alpha virt. eigenvalues -- 7.35341 7.46239 7.49892 7.50799 7.68962 Alpha virt. eigenvalues -- 7.79562 7.87499 7.92088 8.08418 8.29040 Alpha virt. eigenvalues -- 8.32350 13.46272 14.60921 15.00339 15.35864 Alpha virt. eigenvalues -- 17.24927 17.29113 17.49282 17.95350 18.88187 Beta occ. eigenvalues -- -19.36285 -19.31508 -19.31267 -19.30815 -10.36661 Beta occ. eigenvalues -- -10.35040 -10.30099 -10.29952 -10.28663 -1.26309 Beta occ. eigenvalues -- -1.21905 -1.02441 -0.96707 -0.87661 -0.84095 Beta occ. eigenvalues -- -0.80212 -0.71627 -0.68091 -0.62752 -0.60730 Beta occ. eigenvalues -- -0.58040 -0.57620 -0.54990 -0.53131 -0.51912 Beta occ. eigenvalues -- -0.50275 -0.49494 -0.48068 -0.47278 -0.46399 Beta occ. eigenvalues -- -0.45114 -0.43156 -0.42980 -0.41461 -0.35113 Beta occ. eigenvalues -- -0.34376 Beta virt. eigenvalues -- -0.03493 0.02645 0.03314 0.03689 0.04379 Beta virt. eigenvalues -- 0.05057 0.05785 0.05848 0.06681 0.06779 Beta virt. eigenvalues -- 0.07722 0.08191 0.08923 0.10546 0.10850 Beta virt. eigenvalues -- 0.11127 0.11463 0.12238 0.12565 0.12753 Beta virt. eigenvalues -- 0.13386 0.13512 0.13645 0.14103 0.14851 Beta virt. eigenvalues -- 0.15139 0.15281 0.15816 0.16061 0.16668 Beta virt. eigenvalues -- 0.17211 0.18358 0.18965 0.19617 0.20356 Beta virt. eigenvalues -- 0.20568 0.20990 0.21266 0.22354 0.22643 Beta virt. eigenvalues -- 0.23574 0.23643 0.24652 0.25371 0.25618 Beta virt. eigenvalues -- 0.25855 0.26007 0.26329 0.26627 0.27389 Beta virt. eigenvalues -- 0.27621 0.28483 0.28872 0.29118 0.29509 Beta virt. eigenvalues -- 0.30239 0.30686 0.31175 0.31580 0.32464 Beta virt. eigenvalues -- 0.32781 0.33243 0.33618 0.34651 0.34754 Beta virt. eigenvalues -- 0.35170 0.35876 0.36378 0.36999 0.37352 Beta virt. eigenvalues -- 0.38238 0.38590 0.39094 0.39217 0.39680 Beta virt. eigenvalues -- 0.40147 0.40897 0.41247 0.41498 0.41848 Beta virt. eigenvalues -- 0.42148 0.42412 0.42885 0.43419 0.44004 Beta virt. eigenvalues -- 0.44231 0.44745 0.45161 0.45566 0.45988 Beta virt. eigenvalues -- 0.46392 0.46971 0.47631 0.47958 0.48998 Beta virt. eigenvalues -- 0.49692 0.50199 0.50713 0.51782 0.52582 Beta virt. eigenvalues -- 0.52642 0.53213 0.53515 0.54273 0.55286 Beta virt. eigenvalues -- 0.55506 0.55732 0.57051 0.57271 0.57606 Beta virt. eigenvalues -- 0.58474 0.59023 0.59985 0.60187 0.60744 Beta virt. eigenvalues -- 0.60977 0.62076 0.62890 0.63648 0.64821 Beta virt. eigenvalues -- 0.65256 0.65891 0.66923 0.67350 0.67920 Beta virt. eigenvalues -- 0.68970 0.69832 0.70341 0.71939 0.72652 Beta virt. eigenvalues -- 0.73444 0.74046 0.74512 0.75413 0.75970 Beta virt. eigenvalues -- 0.76652 0.76958 0.78125 0.78928 0.79327 Beta virt. eigenvalues -- 0.79858 0.80350 0.80710 0.81230 0.81850 Beta virt. eigenvalues -- 0.82868 0.83147 0.83547 0.84237 0.84648 Beta virt. eigenvalues -- 0.84973 0.86546 0.87281 0.87586 0.87737 Beta virt. eigenvalues -- 0.88425 0.89659 0.90191 0.90358 0.91334 Beta virt. eigenvalues -- 0.91810 0.91850 0.92990 0.93408 0.93786 Beta virt. eigenvalues -- 0.94426 0.94734 0.95266 0.96137 0.96718 Beta virt. eigenvalues -- 0.98191 0.98581 0.99518 0.99687 1.00629 Beta virt. eigenvalues -- 1.01439 1.01573 1.02051 1.02840 1.03520 Beta virt. eigenvalues -- 1.04011 1.04917 1.06157 1.06314 1.06773 Beta virt. eigenvalues -- 1.07402 1.07782 1.08880 1.09152 1.09209 Beta virt. eigenvalues -- 1.09653 1.11361 1.11796 1.11873 1.12297 Beta virt. eigenvalues -- 1.13767 1.14123 1.14636 1.16077 1.16601 Beta virt. eigenvalues -- 1.16877 1.17291 1.18765 1.18988 1.20168 Beta virt. eigenvalues -- 1.20804 1.22182 1.22315 1.23238 1.23619 Beta virt. eigenvalues -- 1.25824 1.26090 1.26904 1.27343 1.28741 Beta virt. eigenvalues -- 1.28950 1.30553 1.30828 1.31483 1.32380 Beta virt. eigenvalues -- 1.33478 1.33683 1.34554 1.35914 1.36179 Beta virt. eigenvalues -- 1.38011 1.38421 1.39235 1.40117 1.40600 Beta virt. eigenvalues -- 1.41468 1.42797 1.44289 1.45085 1.45572 Beta virt. eigenvalues -- 1.45659 1.47207 1.47924 1.49209 1.50045 Beta virt. eigenvalues -- 1.50574 1.51168 1.51821 1.52478 1.52823 Beta virt. eigenvalues -- 1.53758 1.54696 1.55062 1.55575 1.56000 Beta virt. eigenvalues -- 1.57483 1.57991 1.58497 1.59330 1.59525 Beta virt. eigenvalues -- 1.59906 1.60650 1.62062 1.62678 1.63408 Beta virt. eigenvalues -- 1.64365 1.64605 1.65355 1.66700 1.66821 Beta virt. eigenvalues -- 1.67898 1.68568 1.69548 1.70035 1.71459 Beta virt. eigenvalues -- 1.71897 1.72438 1.73463 1.73846 1.74187 Beta virt. eigenvalues -- 1.75652 1.76334 1.76928 1.77561 1.78987 Beta virt. eigenvalues -- 1.80256 1.80947 1.81746 1.82663 1.82993 Beta virt. eigenvalues -- 1.84600 1.85228 1.85895 1.86702 1.87768 Beta virt. eigenvalues -- 1.88441 1.89236 1.91275 1.91486 1.92737 Beta virt. eigenvalues -- 1.93965 1.95107 1.96083 1.96884 1.98984 Beta virt. eigenvalues -- 2.00311 2.01380 2.02054 2.02559 2.03082 Beta virt. eigenvalues -- 2.04291 2.06001 2.07070 2.08496 2.09245 Beta virt. eigenvalues -- 2.09621 2.10215 2.10629 2.13017 2.13479 Beta virt. eigenvalues -- 2.13813 2.15262 2.16285 2.16767 2.17719 Beta virt. eigenvalues -- 2.19083 2.19291 2.20549 2.21655 2.22542 Beta virt. eigenvalues -- 2.23340 2.24597 2.26309 2.27449 2.28128 Beta virt. eigenvalues -- 2.29763 2.30349 2.32475 2.33050 2.34288 Beta virt. eigenvalues -- 2.35103 2.36302 2.37044 2.39376 2.40184 Beta virt. eigenvalues -- 2.40535 2.41167 2.42302 2.43818 2.45421 Beta virt. eigenvalues -- 2.46019 2.49248 2.50871 2.51575 2.52904 Beta virt. eigenvalues -- 2.54647 2.55940 2.59253 2.60305 2.61415 Beta virt. eigenvalues -- 2.62786 2.63716 2.65310 2.67131 2.67567 Beta virt. eigenvalues -- 2.69860 2.71571 2.72951 2.75933 2.78298 Beta virt. eigenvalues -- 2.79122 2.80949 2.82174 2.84426 2.86288 Beta virt. eigenvalues -- 2.87850 2.92739 2.93851 2.94999 2.96252 Beta virt. eigenvalues -- 2.97627 2.99675 3.00579 3.03184 3.05599 Beta virt. eigenvalues -- 3.06414 3.09417 3.11787 3.15145 3.19109 Beta virt. eigenvalues -- 3.21179 3.21981 3.22747 3.23433 3.25676 Beta virt. eigenvalues -- 3.27501 3.28599 3.29016 3.30298 3.31432 Beta virt. eigenvalues -- 3.33103 3.34331 3.35197 3.37399 3.37873 Beta virt. eigenvalues -- 3.42141 3.43037 3.44405 3.45200 3.46102 Beta virt. eigenvalues -- 3.47819 3.48581 3.49457 3.50341 3.51896 Beta virt. eigenvalues -- 3.52634 3.55264 3.56841 3.57397 3.59714 Beta virt. eigenvalues -- 3.61179 3.62617 3.63059 3.64010 3.64713 Beta virt. eigenvalues -- 3.66581 3.66907 3.68229 3.68845 3.70618 Beta virt. eigenvalues -- 3.71430 3.72920 3.73908 3.74414 3.76040 Beta virt. eigenvalues -- 3.77709 3.79482 3.81015 3.81877 3.83797 Beta virt. eigenvalues -- 3.86477 3.88520 3.89540 3.91081 3.91724 Beta virt. eigenvalues -- 3.92632 3.93849 3.97041 3.97392 3.98492 Beta virt. eigenvalues -- 3.99500 4.01078 4.01954 4.02549 4.03862 Beta virt. eigenvalues -- 4.05036 4.06210 4.07035 4.07709 4.08677 Beta virt. eigenvalues -- 4.08843 4.10480 4.11617 4.12664 4.15119 Beta virt. eigenvalues -- 4.16689 4.18742 4.20066 4.22820 4.23328 Beta virt. eigenvalues -- 4.24634 4.26628 4.28246 4.30826 4.31099 Beta virt. eigenvalues -- 4.33196 4.34562 4.36766 4.38793 4.40109 Beta virt. eigenvalues -- 4.40362 4.41082 4.43300 4.45162 4.47703 Beta virt. eigenvalues -- 4.47759 4.48785 4.50973 4.52542 4.53575 Beta virt. eigenvalues -- 4.55385 4.57278 4.58511 4.59892 4.60340 Beta virt. eigenvalues -- 4.62047 4.63440 4.65060 4.65981 4.68131 Beta virt. eigenvalues -- 4.69140 4.69821 4.70234 4.73850 4.75078 Beta virt. eigenvalues -- 4.76599 4.78093 4.81329 4.82560 4.83181 Beta virt. eigenvalues -- 4.86803 4.88449 4.90772 4.91036 4.92524 Beta virt. eigenvalues -- 4.96772 4.98789 4.99432 5.00408 5.01792 Beta virt. eigenvalues -- 5.03117 5.03630 5.06632 5.07093 5.09089 Beta virt. eigenvalues -- 5.10057 5.12177 5.13299 5.15071 5.17591 Beta virt. eigenvalues -- 5.18623 5.18989 5.20851 5.23190 5.24917 Beta virt. eigenvalues -- 5.25535 5.26461 5.27641 5.29580 5.31759 Beta virt. eigenvalues -- 5.32335 5.34017 5.39139 5.40415 5.40807 Beta virt. eigenvalues -- 5.44377 5.46677 5.49452 5.52625 5.53523 Beta virt. eigenvalues -- 5.55537 5.56693 5.59789 5.63524 5.65240 Beta virt. eigenvalues -- 5.68350 5.74759 5.76882 5.80945 5.81912 Beta virt. eigenvalues -- 5.85182 5.86623 5.89534 5.91370 5.92693 Beta virt. eigenvalues -- 5.96325 5.96946 5.99983 6.01635 6.04683 Beta virt. eigenvalues -- 6.07268 6.15669 6.22723 6.25348 6.26085 Beta virt. eigenvalues -- 6.28821 6.31005 6.31811 6.36208 6.40734 Beta virt. eigenvalues -- 6.42582 6.46354 6.48551 6.50916 6.51942 Beta virt. eigenvalues -- 6.55932 6.56846 6.58463 6.59600 6.63933 Beta virt. eigenvalues -- 6.64504 6.64928 6.67397 6.68219 6.73593 Beta virt. eigenvalues -- 6.75594 6.80527 6.81377 6.86192 6.86978 Beta virt. eigenvalues -- 6.89271 6.90938 6.91810 6.94248 6.97516 Beta virt. eigenvalues -- 7.00499 7.03716 7.07084 7.08513 7.14553 Beta virt. eigenvalues -- 7.15517 7.17401 7.19253 7.20846 7.27096 Beta virt. eigenvalues -- 7.31345 7.37032 7.48410 7.50333 7.51250 Beta virt. eigenvalues -- 7.68989 7.80485 7.88805 7.92112 8.08426 Beta virt. eigenvalues -- 8.30006 8.32388 13.49115 14.60928 15.01711 Beta virt. eigenvalues -- 15.35892 17.24952 17.29115 17.49289 17.95360 Beta virt. eigenvalues -- 18.88208 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.366332 0.313641 -0.018502 -0.030975 0.031802 0.014608 2 C 0.313641 6.072285 0.401449 0.470367 -0.153422 -0.090608 3 H -0.018502 0.401449 0.395664 0.019492 -0.033196 -0.010210 4 H -0.030975 0.470367 0.019492 0.409380 -0.062542 -0.044757 5 C 0.031802 -0.153422 -0.033196 -0.062542 5.521999 0.341259 6 H 0.014608 -0.090608 -0.010210 -0.044757 0.341259 0.554571 7 C -0.023919 0.093612 -0.003909 0.017984 -0.046741 -0.060153 8 H 0.000648 0.016286 0.001252 0.001854 -0.079198 -0.027713 9 H 0.021843 -0.064259 -0.029295 -0.015351 -0.039978 0.034668 10 C -0.005784 -0.024657 -0.000084 -0.002086 0.035329 0.031191 11 H -0.005692 -0.005540 0.000142 0.001700 -0.006516 -0.008416 12 C -0.002548 -0.008904 0.003449 -0.000184 0.017047 0.004211 13 H -0.000897 -0.001281 0.000015 0.000122 0.006316 0.001260 14 H -0.000061 0.001159 0.000301 0.000043 -0.000550 -0.000932 15 H -0.000255 -0.000613 0.000196 0.000010 0.002294 -0.000013 16 O -0.007449 0.023576 0.014802 0.038855 -0.181476 -0.079701 17 O 0.000524 -0.014853 -0.003852 -0.004588 -0.038154 -0.019518 18 H 0.000518 0.003375 -0.000111 -0.001105 -0.005677 0.008087 19 O -0.002543 0.006039 0.000613 -0.000838 0.003004 0.006503 20 O 0.015547 -0.002460 0.000582 -0.001516 -0.010452 -0.012096 7 8 9 10 11 12 1 H -0.023919 0.000648 0.021843 -0.005784 -0.005692 -0.002548 2 C 0.093612 0.016286 -0.064259 -0.024657 -0.005540 -0.008904 3 H -0.003909 0.001252 -0.029295 -0.000084 0.000142 0.003449 4 H 0.017984 0.001854 -0.015351 -0.002086 0.001700 -0.000184 5 C -0.046741 -0.079198 -0.039978 0.035329 -0.006516 0.017047 6 H -0.060153 -0.027713 0.034668 0.031191 -0.008416 0.004211 7 C 6.024977 0.539516 0.088535 -0.214504 0.048362 0.042574 8 H 0.539516 0.595592 -0.090917 -0.098506 0.025878 -0.067939 9 H 0.088535 -0.090917 0.790614 0.052714 -0.058296 0.011967 10 C -0.214504 -0.098506 0.052714 5.953936 0.284313 -0.385119 11 H 0.048362 0.025878 -0.058296 0.284313 0.658786 -0.176368 12 C 0.042574 -0.067939 0.011967 -0.385119 -0.176368 6.401350 13 H -0.024093 -0.040555 0.005070 -0.051719 -0.016579 0.444658 14 H 0.016010 0.004448 -0.024639 -0.004350 0.023932 0.360164 15 H -0.010779 -0.003423 0.001606 -0.046801 -0.040790 0.472670 16 O 0.056198 -0.001235 0.039254 -0.010295 -0.001674 0.000357 17 O 0.039448 -0.024102 -0.025352 -0.017056 0.000485 0.003643 18 H 0.012400 0.000356 -0.000299 -0.001912 -0.000274 0.000408 19 O 0.088321 0.018901 0.000881 -0.111048 -0.104440 0.053903 20 O 0.000894 0.001962 -0.000341 -0.027589 -0.042039 0.011839 13 14 15 16 17 18 1 H -0.000897 -0.000061 -0.000255 -0.007449 0.000524 0.000518 2 C -0.001281 0.001159 -0.000613 0.023576 -0.014853 0.003375 3 H 0.000015 0.000301 0.000196 0.014802 -0.003852 -0.000111 4 H 0.000122 0.000043 0.000010 0.038855 -0.004588 -0.001105 5 C 0.006316 -0.000550 0.002294 -0.181476 -0.038154 -0.005677 6 H 0.001260 -0.000932 -0.000013 -0.079701 -0.019518 0.008087 7 C -0.024093 0.016010 -0.010779 0.056198 0.039448 0.012400 8 H -0.040555 0.004448 -0.003423 -0.001235 -0.024102 0.000356 9 H 0.005070 -0.024639 0.001606 0.039254 -0.025352 -0.000299 10 C -0.051719 -0.004350 -0.046801 -0.010295 -0.017056 -0.001912 11 H -0.016579 0.023932 -0.040790 -0.001674 0.000485 -0.000274 12 C 0.444658 0.360164 0.472670 0.000357 0.003643 0.000408 13 H 0.411079 -0.006362 -0.004844 -0.000735 0.001193 0.000080 14 H -0.006362 0.364534 -0.011910 -0.000403 0.000344 0.000018 15 H -0.004844 -0.011910 0.400620 0.000089 0.000098 0.000038 16 O -0.000735 -0.000403 0.000089 8.769190 -0.135094 0.027895 17 O 0.001193 0.000344 0.000098 -0.135094 8.366058 0.166911 18 H 0.000080 0.000018 0.000038 0.027895 0.166911 0.618868 19 O 0.019888 -0.006379 0.018575 -0.000694 -0.000744 0.000047 20 O -0.000277 -0.001458 -0.001322 0.003461 0.000264 0.000143 19 20 1 H -0.002543 0.015547 2 C 0.006039 -0.002460 3 H 0.000613 0.000582 4 H -0.000838 -0.001516 5 C 0.003004 -0.010452 6 H 0.006503 -0.012096 7 C 0.088321 0.000894 8 H 0.018901 0.001962 9 H 0.000881 -0.000341 10 C -0.111048 -0.027589 11 H -0.104440 -0.042039 12 C 0.053903 0.011839 13 H 0.019888 -0.000277 14 H -0.006379 -0.001458 15 H 0.018575 -0.001322 16 O -0.000694 0.003461 17 O -0.000744 0.000264 18 H 0.000047 0.000143 19 O 8.534591 -0.252827 20 O -0.252827 8.677431 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001101 0.001695 -0.000413 0.000388 -0.001594 -0.001458 2 C 0.001695 -0.002221 -0.000954 -0.001306 -0.000241 0.000024 3 H -0.000413 -0.000954 -0.000088 0.000106 0.000231 0.000734 4 H 0.000388 -0.001306 0.000106 -0.000203 -0.000005 0.000946 5 C -0.001594 -0.000241 0.000231 -0.000005 0.010556 0.002713 6 H -0.001458 0.000024 0.000734 0.000946 0.002713 0.003078 7 C 0.002904 -0.002360 -0.001743 -0.001302 -0.011080 -0.007811 8 H -0.000296 -0.001865 -0.000097 -0.000263 0.003987 0.003081 9 H 0.000041 0.002336 0.000831 0.000568 0.000054 -0.001606 10 C -0.001962 0.000408 0.001430 0.001081 0.001522 0.001875 11 H -0.000207 0.002654 0.000640 0.000443 0.000249 -0.000829 12 C 0.000543 0.001373 -0.000151 -0.000015 -0.003254 -0.001621 13 H 0.000053 0.000205 0.000032 0.000010 -0.000707 -0.000245 14 H -0.000066 -0.000370 -0.000066 -0.000030 0.000551 0.000194 15 H 0.000014 0.000180 -0.000018 0.000014 -0.000271 -0.000103 16 O 0.000464 -0.000204 -0.000531 -0.000293 -0.002318 -0.001886 17 O -0.000029 0.000065 0.000027 0.000058 -0.000423 0.000134 18 H 0.000001 0.000019 -0.000005 -0.000002 0.000072 -0.000033 19 O -0.000615 -0.001475 0.000091 -0.000019 0.005936 0.006677 20 O 0.000453 -0.000274 -0.000372 -0.000332 -0.002779 -0.005666 7 8 9 10 11 12 1 H 0.002904 -0.000296 0.000041 -0.001962 -0.000207 0.000543 2 C -0.002360 -0.001865 0.002336 0.000408 0.002654 0.001373 3 H -0.001743 -0.000097 0.000831 0.001430 0.000640 -0.000151 4 H -0.001302 -0.000263 0.000568 0.001081 0.000443 -0.000015 5 C -0.011080 0.003987 0.000054 0.001522 0.000249 -0.003254 6 H -0.007811 0.003081 -0.001606 0.001875 -0.000829 -0.001621 7 C 0.004052 -0.020360 0.020141 0.009328 0.005128 0.013445 8 H -0.020360 -0.001771 0.009488 0.011166 0.001741 -0.004738 9 H 0.020141 0.009488 -0.015874 -0.010767 -0.002382 -0.002155 10 C 0.009328 0.011166 -0.010767 0.065564 0.008242 -0.070016 11 H 0.005128 0.001741 -0.002382 0.008242 0.004185 -0.010995 12 C 0.013445 -0.004738 -0.002155 -0.070016 -0.010995 0.059526 13 H 0.004502 0.001583 -0.001839 0.002592 0.000038 -0.004069 14 H -0.005396 -0.000423 0.001795 0.010803 0.001376 -0.006415 15 H 0.002156 -0.001113 0.000213 -0.031605 -0.002721 0.022469 16 O 0.004093 -0.002059 0.000473 -0.001058 0.000150 0.000865 17 O 0.000265 0.000130 -0.000089 0.000082 -0.000036 -0.000069 18 H 0.000002 0.000067 -0.000047 -0.000110 -0.000010 0.000017 19 O -0.016676 0.007127 -0.000118 -0.034797 -0.005260 0.014885 20 O 0.006199 -0.003674 0.000895 0.021666 -0.002447 -0.004545 13 14 15 16 17 18 1 H 0.000053 -0.000066 0.000014 0.000464 -0.000029 0.000001 2 C 0.000205 -0.000370 0.000180 -0.000204 0.000065 0.000019 3 H 0.000032 -0.000066 -0.000018 -0.000531 0.000027 -0.000005 4 H 0.000010 -0.000030 0.000014 -0.000293 0.000058 -0.000002 5 C -0.000707 0.000551 -0.000271 -0.002318 -0.000423 0.000072 6 H -0.000245 0.000194 -0.000103 -0.001886 0.000134 -0.000033 7 C 0.004502 -0.005396 0.002156 0.004093 0.000265 0.000002 8 H 0.001583 -0.000423 -0.001113 -0.002059 0.000130 0.000067 9 H -0.001839 0.001795 0.000213 0.000473 -0.000089 -0.000047 10 C 0.002592 0.010803 -0.031605 -0.001058 0.000082 -0.000110 11 H 0.000038 0.001376 -0.002721 0.000150 -0.000036 -0.000010 12 C -0.004069 -0.006415 0.022469 0.000865 -0.000069 0.000017 13 H -0.002547 0.001786 -0.000363 0.000093 -0.000005 -0.000004 14 H 0.001786 0.000780 -0.003842 -0.000096 0.000005 0.000002 15 H -0.000363 -0.003842 0.009653 0.000086 -0.000005 0.000003 16 O 0.000093 -0.000096 0.000086 0.003108 -0.000102 0.000096 17 O -0.000005 0.000005 -0.000005 -0.000102 -0.000145 -0.000002 18 H -0.000004 0.000002 0.000003 0.000096 -0.000002 -0.000043 19 O -0.001332 -0.000716 0.010005 -0.002092 0.000156 -0.000008 20 O -0.000363 0.000574 -0.002039 0.001489 -0.000130 0.000024 19 20 1 H -0.000615 0.000453 2 C -0.001475 -0.000274 3 H 0.000091 -0.000372 4 H -0.000019 -0.000332 5 C 0.005936 -0.002779 6 H 0.006677 -0.005666 7 C -0.016676 0.006199 8 H 0.007127 -0.003674 9 H -0.000118 0.000895 10 C -0.034797 0.021666 11 H -0.005260 -0.002447 12 C 0.014885 -0.004545 13 H -0.001332 -0.000363 14 H -0.000716 0.000574 15 H 0.010005 -0.002039 16 O -0.002092 0.001489 17 O 0.000156 -0.000130 18 H -0.000008 0.000024 19 O 0.470847 -0.158428 20 O -0.158428 0.853515 Mulliken charges and spin densities: 1 2 1 H 0.333164 0.001019 2 C -1.035191 -0.002313 3 H 0.261201 -0.000317 4 H 0.204137 -0.000157 5 C 0.698852 0.003196 6 H 0.357759 -0.001802 7 C -0.684731 0.005486 8 H 0.226894 0.001710 9 H 0.301576 0.001958 10 C 0.644027 -0.014558 11 H 0.423026 -0.000042 12 C -1.187178 0.005081 13 H 0.257660 -0.000578 14 H 0.286091 0.000446 15 H 0.224552 0.002714 16 O -0.554919 0.000277 17 O -0.295655 -0.000113 18 H 0.170233 0.000038 19 O -0.271751 0.294190 20 O -0.359746 0.703765 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.236690 -0.001767 5 C 1.056611 0.001394 7 C -0.156261 0.009153 10 C 1.067053 -0.014600 12 C -0.418874 0.007663 16 O -0.554919 0.000277 17 O -0.125422 -0.000075 19 O -0.271751 0.294190 20 O -0.359746 0.703765 Electronic spatial extent (au): = 1490.2832 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3531 Y= -2.3097 Z= 2.8233 Tot= 3.6648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.4562 YY= -51.4597 ZZ= -57.1662 XY= -0.0193 XZ= 3.4031 YZ= 2.2836 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7622 YY= 3.2344 ZZ= -2.4722 XY= -0.0193 XZ= 3.4031 YZ= 2.2836 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0873 YYY= -10.6149 ZZZ= -3.1004 XYY= -17.7986 XXY= -18.9838 XXZ= 3.3287 XZZ= -2.4874 YZZ= -2.3033 YYZ= -3.0894 XYZ= -0.1720 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.9521 YYYY= -404.2103 ZZZZ= -311.9392 XXXY= 66.6120 XXXZ= 17.1669 YYYX= 38.4605 YYYZ= 10.2125 ZZZX= -1.1931 ZZZY= -3.7921 XXYY= -214.4173 XXZZ= -252.1738 YYZZ= -121.9282 XXYZ= 15.5448 YYXZ= 13.0043 ZZXY= 2.1430 N-N= 4.920847059879D+02 E-N=-2.151019581581D+03 KE= 4.946845093063D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.03608 0.01287 0.01203 2 C(13) -0.00018 -0.20616 -0.07356 -0.06877 3 H(1) 0.00000 -0.01626 -0.00580 -0.00542 4 H(1) -0.00001 -0.05200 -0.01855 -0.01734 5 C(13) 0.00051 0.57306 0.20448 0.19115 6 H(1) 0.00027 1.21312 0.43287 0.40465 7 C(13) 0.01082 12.15919 4.33870 4.05587 8 H(1) 0.00003 0.13016 0.04644 0.04342 9 H(1) 0.00098 4.39239 1.56731 1.46514 10 C(13) -0.00987 -11.09683 -3.95963 -3.70150 11 H(1) 0.00097 4.33213 1.54581 1.44504 12 C(13) 0.00315 3.54536 1.26507 1.18260 13 H(1) -0.00011 -0.49896 -0.17804 -0.16643 14 H(1) 0.00019 0.83976 0.29965 0.28011 15 H(1) -0.00007 -0.30582 -0.10912 -0.10201 16 O(17) 0.00029 -0.17779 -0.06344 -0.05930 17 O(17) 0.00009 -0.05475 -0.01954 -0.01826 18 H(1) 0.00000 0.00475 0.00170 0.00159 19 O(17) 0.04197 -25.44299 -9.07869 -8.48687 20 O(17) 0.03824 -23.18287 -8.27222 -7.73297 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000056 -0.003197 0.003253 2 Atom 0.001714 -0.002436 0.000721 3 Atom 0.000432 -0.001445 0.001013 4 Atom 0.001866 -0.001432 -0.000434 5 Atom 0.004881 -0.003562 -0.001318 6 Atom 0.013966 -0.006094 -0.007872 7 Atom 0.012680 -0.006188 -0.006492 8 Atom 0.000184 0.003667 -0.003851 9 Atom -0.001022 -0.000739 0.001762 10 Atom -0.004250 -0.002563 0.006813 11 Atom -0.010074 -0.008258 0.018332 12 Atom -0.006038 0.006587 -0.000549 13 Atom -0.003613 0.006420 -0.002807 14 Atom -0.002316 0.000605 0.001711 15 Atom 0.000427 -0.000033 -0.000395 16 Atom 0.007464 -0.004012 -0.003452 17 Atom 0.002299 -0.000506 -0.001793 18 Atom 0.001096 -0.000177 -0.000918 19 Atom 1.410067 -0.810046 -0.600022 20 Atom 2.613009 -1.431229 -1.181780 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001764 -0.005527 0.002262 2 Atom -0.000558 -0.004079 0.000268 3 Atom 0.000019 -0.002294 -0.000040 4 Atom -0.000932 -0.002224 0.000552 5 Atom 0.002534 -0.005217 -0.001688 6 Atom 0.003331 -0.003174 -0.001113 7 Atom 0.011352 -0.012825 -0.006581 8 Atom 0.006948 -0.001548 -0.001603 9 Atom 0.001928 -0.002403 -0.003421 10 Atom 0.000322 -0.004726 -0.011248 11 Atom -0.000358 -0.001827 -0.005563 12 Atom -0.004372 0.003106 -0.009653 13 Atom -0.002079 0.000842 -0.003559 14 Atom -0.000686 0.000663 -0.003426 15 Atom -0.004717 0.004750 -0.004764 16 Atom 0.002592 -0.001844 -0.000216 17 Atom 0.001806 0.000100 -0.000212 18 Atom 0.001194 -0.000072 -0.000042 19 Atom 0.360421 0.627167 0.077588 20 Atom 0.630030 1.131923 0.181816 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0042 -2.234 -0.797 -0.745 0.8136 0.2244 0.5363 1 H(1) Bbb -0.0039 -2.086 -0.744 -0.696 -0.0423 0.9429 -0.3303 Bcc 0.0081 4.320 1.541 1.441 -0.5798 0.2461 0.7767 Baa -0.0030 -0.396 -0.141 -0.132 0.6421 0.3373 0.6884 2 C(13) Bbb -0.0024 -0.325 -0.116 -0.108 -0.1702 0.9383 -0.3010 Bcc 0.0054 0.721 0.257 0.240 0.7475 -0.0761 -0.6599 Baa -0.0016 -0.849 -0.303 -0.283 0.7470 0.0849 0.6594 3 H(1) Bbb -0.0014 -0.771 -0.275 -0.257 -0.0700 0.9963 -0.0490 Bcc 0.0030 1.619 0.578 0.540 -0.6611 -0.0095 0.7502 Baa -0.0018 -0.955 -0.341 -0.318 0.5361 0.1029 0.8378 4 H(1) Bbb -0.0017 -0.891 -0.318 -0.297 0.1289 0.9709 -0.2018 Bcc 0.0035 1.846 0.659 0.616 0.8342 -0.2162 -0.5073 Baa -0.0045 -0.605 -0.216 -0.202 0.1831 0.7135 0.6763 5 C(13) Bbb -0.0041 -0.550 -0.196 -0.183 -0.5087 0.6574 -0.5559 Bcc 0.0086 1.155 0.412 0.385 0.8413 0.2422 -0.4833 Baa -0.0085 -4.553 -1.624 -1.519 0.0871 0.3128 0.9458 6 H(1) Bbb -0.0065 -3.443 -1.228 -1.148 -0.1980 0.9359 -0.2912 Bcc 0.0150 7.995 2.853 2.667 0.9763 0.1619 -0.1435 Baa -0.0133 -1.781 -0.636 -0.594 0.2582 0.4021 0.8784 7 C(13) Bbb -0.0114 -1.529 -0.546 -0.510 -0.5121 0.8280 -0.2285 Bcc 0.0247 3.310 1.181 1.104 0.8192 0.3909 -0.4197 Baa -0.0053 -2.821 -1.007 -0.941 0.7904 -0.5759 0.2090 8 H(1) Bbb -0.0042 -2.225 -0.794 -0.742 -0.0676 0.2571 0.9640 Bcc 0.0095 5.046 1.800 1.683 0.6089 0.7761 -0.1643 Baa -0.0032 -1.696 -0.605 -0.566 -0.2270 0.8489 0.4774 9 H(1) Bbb -0.0024 -1.284 -0.458 -0.428 0.8777 -0.0342 0.4780 Bcc 0.0056 2.980 1.063 0.994 -0.4221 -0.5275 0.7373 Baa -0.0110 -1.473 -0.526 -0.491 0.3616 0.7416 0.5650 10 C(13) Bbb -0.0042 -0.566 -0.202 -0.189 0.9086 -0.4162 -0.0351 Bcc 0.0152 2.038 0.727 0.680 -0.2091 -0.5261 0.8243 Baa -0.0106 -5.650 -2.016 -1.885 0.8617 0.4853 0.1478 11 H(1) Bbb -0.0090 -4.781 -1.706 -1.595 -0.5040 0.8523 0.1400 Bcc 0.0195 10.431 3.722 3.479 -0.0580 -0.1951 0.9791 Baa -0.0074 -0.998 -0.356 -0.333 0.9298 0.0377 -0.3662 12 C(13) Bbb -0.0073 -0.974 -0.348 -0.325 0.2699 0.6066 0.7478 Bcc 0.0147 1.972 0.704 0.658 -0.2504 0.7941 -0.5538 Baa -0.0042 -2.217 -0.791 -0.740 0.7254 -0.0872 -0.6828 13 H(1) Bbb -0.0039 -2.085 -0.744 -0.695 0.6621 0.3599 0.6574 Bcc 0.0081 4.302 1.535 1.435 -0.1884 0.9289 -0.3188 Baa -0.0025 -1.329 -0.474 -0.443 0.8809 0.4251 0.2078 14 H(1) Bbb -0.0023 -1.209 -0.431 -0.403 -0.4541 0.6361 0.6238 Bcc 0.0048 2.538 0.905 0.846 0.1330 -0.6439 0.7534 Baa -0.0050 -2.673 -0.954 -0.892 -0.1936 0.5763 0.7940 15 H(1) Bbb -0.0045 -2.392 -0.854 -0.798 0.7809 0.5804 -0.2309 Bcc 0.0095 5.066 1.808 1.690 0.5939 -0.5753 0.5624 Baa -0.0046 0.333 0.119 0.111 -0.2345 0.9519 -0.1970 16 O(17) Bbb -0.0037 0.268 0.096 0.089 0.1072 0.2267 0.9680 Bcc 0.0083 -0.602 -0.215 -0.201 0.9662 0.2059 -0.1552 Baa -0.0019 0.138 0.049 0.046 -0.1832 0.3756 0.9085 17 O(17) Bbb -0.0013 0.093 0.033 0.031 -0.3998 0.8158 -0.4179 Bcc 0.0032 -0.230 -0.082 -0.077 0.8981 0.4398 -0.0007 Baa -0.0009 -0.491 -0.175 -0.164 0.0493 -0.0232 0.9985 18 H(1) Bbb -0.0009 -0.477 -0.170 -0.159 -0.5129 0.8572 0.0452 Bcc 0.0018 0.968 0.346 0.323 0.8570 0.5144 -0.0304 Baa -0.8716 63.070 22.505 21.038 -0.2079 0.9560 0.2070 19 O(17) Bbb -0.7732 55.948 19.964 18.662 -0.2283 -0.2532 0.9401 Bcc 1.6448 -119.018 -42.469 -39.700 0.9511 0.1482 0.2709 Baa -1.5295 110.672 39.491 36.916 -0.0806 0.9666 -0.2432 20 O(17) Bbb -1.4921 107.965 38.525 36.013 -0.2898 0.2107 0.9336 Bcc 3.0215 -218.637 -78.015 -72.929 0.9537 0.1457 0.2631 --------------------------------------------------------------------------------- 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 -0.002705682 -0.002393878 -0.000580941 2 6 0.000665345 -0.000883526 -0.000843755 3 1 0.000798477 0.000970859 -0.003668300 4 1 0.003031414 -0.002683332 0.000397613 5 6 -0.004481701 -0.002070021 0.001078364 6 1 0.000255247 -0.001293668 0.002795625 7 6 0.000460297 0.000699962 0.000733645 8 1 0.000550883 0.002670514 0.002123265 9 1 0.000674646 0.001738469 -0.003288949 10 6 0.000316553 0.001635035 -0.005728415 11 1 -0.000880291 -0.002492658 -0.001479194 12 6 -0.000905978 0.000521949 0.000315746 13 1 -0.000160674 0.003146734 0.002196076 14 1 0.000119352 0.001663507 -0.003753929 15 1 -0.004008763 -0.000900980 0.000154907 16 8 0.006713361 -0.005621241 -0.013520298 17 8 -0.004555464 0.000359338 0.018172832 18 1 0.006551994 0.009155531 -0.003536152 19 8 -0.004282046 0.016378339 0.004602931 20 8 0.001843029 -0.020600934 0.003828928 ------------------------------------------------------------------- Cartesian Forces: Max 0.020600934 RMS 0.005329238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020961262 RMS 0.003940329 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 --- 0.00285 0.00366 0.00412 0.00427 0.00458 Eigenvalues --- 0.00648 0.01177 0.03213 0.03924 0.03940 Eigenvalues --- 0.04759 0.04934 0.05012 0.05579 0.05603 Eigenvalues --- 0.05722 0.05742 0.07752 0.07825 0.08879 Eigenvalues --- 0.12595 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16569 0.16726 Eigenvalues --- 0.19216 0.19367 0.22022 0.25000 0.25000 Eigenvalues --- 0.28843 0.29399 0.29723 0.30051 0.33764 Eigenvalues --- 0.34065 0.34120 0.34123 0.34168 0.34169 Eigenvalues --- 0.34285 0.34314 0.34326 0.34434 0.34694 Eigenvalues --- 0.36272 0.39731 0.52662 0.61205 RFO step: Lambda=-3.89453539D-03 EMin= 2.84875097D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04830380 RMS(Int)= 0.00119761 Iteration 2 RMS(Cart)= 0.00129584 RMS(Int)= 0.00001364 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00001364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06803 -0.00359 0.00000 -0.01034 -0.01034 2.05769 R2 2.07220 -0.00382 0.00000 -0.01108 -0.01108 2.06113 R3 2.06783 -0.00404 0.00000 -0.01165 -0.01165 2.05618 R4 2.88518 -0.00695 0.00000 -0.02310 -0.02310 2.86209 R5 2.07127 -0.00300 0.00000 -0.00870 -0.00870 2.06257 R6 2.90331 -0.00752 0.00000 -0.02573 -0.02573 2.87759 R7 2.71921 -0.00956 0.00000 -0.02384 -0.02384 2.69537 R8 2.07123 -0.00344 0.00000 -0.00998 -0.00998 2.06125 R9 2.07729 -0.00377 0.00000 -0.01104 -0.01104 2.06625 R10 2.89179 -0.00778 0.00000 -0.02612 -0.02612 2.86568 R11 2.06603 -0.00298 0.00000 -0.00857 -0.00857 2.05747 R12 2.87861 -0.00669 0.00000 -0.02198 -0.02198 2.85663 R13 2.79475 -0.00965 0.00000 -0.02752 -0.02752 2.76723 R14 2.07047 -0.00378 0.00000 -0.01094 -0.01094 2.05952 R15 2.07047 -0.00407 0.00000 -0.01177 -0.01177 2.05870 R16 2.06852 -0.00408 0.00000 -0.01177 -0.01177 2.05676 R17 2.76958 -0.01754 0.00000 -0.04784 -0.04784 2.72175 R18 1.83971 -0.01179 0.00000 -0.02222 -0.02222 1.81750 R19 2.49999 -0.02096 0.00000 -0.03403 -0.03403 2.46596 A1 1.89867 0.00064 0.00000 0.00249 0.00247 1.90114 A2 1.88624 0.00058 0.00000 0.00385 0.00385 1.89008 A3 1.92160 -0.00082 0.00000 -0.00563 -0.00564 1.91596 A4 1.89379 0.00064 0.00000 0.00504 0.00504 1.89884 A5 1.93996 -0.00072 0.00000 -0.00452 -0.00453 1.93543 A6 1.92245 -0.00026 0.00000 -0.00082 -0.00082 1.92163 A7 1.91679 0.00030 0.00000 0.00019 0.00012 1.91691 A8 1.99798 -0.00168 0.00000 -0.01094 -0.01096 1.98702 A9 1.81573 0.00132 0.00000 0.00762 0.00760 1.82333 A10 1.92917 0.00039 0.00000 -0.00193 -0.00196 1.92721 A11 1.87774 0.00011 0.00000 0.00889 0.00887 1.88661 A12 1.91991 -0.00031 0.00000 -0.00210 -0.00207 1.91785 A13 1.89220 0.00094 0.00000 0.00353 0.00352 1.89573 A14 1.89201 0.00108 0.00000 0.00387 0.00383 1.89584 A15 2.02974 -0.00344 0.00000 -0.01720 -0.01722 2.01252 A16 1.87289 -0.00034 0.00000 0.00527 0.00524 1.87813 A17 1.89340 0.00111 0.00000 0.00458 0.00458 1.89798 A18 1.87791 0.00082 0.00000 0.00153 0.00151 1.87943 A19 1.95577 0.00001 0.00000 -0.00344 -0.00344 1.95233 A20 1.97593 -0.00075 0.00000 -0.00457 -0.00457 1.97137 A21 1.90513 -0.00041 0.00000 -0.00323 -0.00322 1.90191 A22 1.93982 0.00037 0.00000 0.00376 0.00374 1.94355 A23 1.83458 -0.00002 0.00000 0.00269 0.00266 1.83724 A24 1.84320 0.00088 0.00000 0.00575 0.00573 1.84893 A25 1.93658 -0.00074 0.00000 -0.00483 -0.00484 1.93174 A26 1.91584 -0.00055 0.00000 -0.00353 -0.00353 1.91231 A27 1.93407 -0.00041 0.00000 -0.00204 -0.00204 1.93203 A28 1.88903 0.00055 0.00000 0.00238 0.00237 1.89140 A29 1.89516 0.00066 0.00000 0.00434 0.00434 1.89949 A30 1.89199 0.00057 0.00000 0.00405 0.00405 1.89604 A31 1.86594 -0.00256 0.00000 -0.01007 -0.01007 1.85587 A32 1.73613 -0.00054 0.00000 -0.00327 -0.00327 1.73286 A33 1.96450 -0.00428 0.00000 -0.01687 -0.01687 1.94763 D1 -1.04459 0.00038 0.00000 0.00492 0.00493 -1.03966 D2 1.13730 -0.00013 0.00000 -0.00580 -0.00578 1.13151 D3 -3.05012 -0.00055 0.00000 -0.00931 -0.00932 -3.05944 D4 3.13346 0.00059 0.00000 0.00850 0.00849 -3.14123 D5 -0.96783 0.00008 0.00000 -0.00223 -0.00222 -0.97005 D6 1.12794 -0.00034 0.00000 -0.00574 -0.00576 1.12218 D7 1.03389 0.00042 0.00000 0.00565 0.00566 1.03954 D8 -3.06741 -0.00009 0.00000 -0.00507 -0.00505 -3.07247 D9 -0.97164 -0.00051 0.00000 -0.00858 -0.00859 -0.98023 D10 2.96984 0.00078 0.00000 0.03093 0.03093 3.00077 D11 0.94204 0.00011 0.00000 0.02075 0.02075 0.96279 D12 -1.17538 0.00055 0.00000 0.02760 0.02760 -1.14778 D13 -1.13800 0.00020 0.00000 0.02120 0.02121 -1.11678 D14 3.11738 -0.00047 0.00000 0.01103 0.01103 3.12842 D15 0.99997 -0.00002 0.00000 0.01787 0.01788 1.01785 D16 0.93312 0.00038 0.00000 0.02966 0.02966 0.96277 D17 -1.09469 -0.00029 0.00000 0.01949 0.01947 -1.07521 D18 3.07108 0.00016 0.00000 0.02633 0.02633 3.09741 D19 2.88884 0.00091 0.00000 0.01299 0.01302 2.90186 D20 0.85584 -0.00011 0.00000 0.00523 0.00521 0.86104 D21 -1.24660 -0.00046 0.00000 0.00338 0.00338 -1.24322 D22 0.90513 0.00006 0.00000 0.01361 0.01362 0.91874 D23 3.11598 -0.00004 0.00000 0.01209 0.01210 3.12808 D24 -1.11967 0.00033 0.00000 0.01433 0.01434 -1.10533 D25 3.04247 -0.00025 0.00000 0.00971 0.00970 3.05217 D26 -1.02987 -0.00036 0.00000 0.00819 0.00819 -1.02168 D27 1.01766 0.00001 0.00000 0.01043 0.01043 1.02809 D28 -1.21975 0.00035 0.00000 0.01905 0.01904 -1.20071 D29 0.99110 0.00024 0.00000 0.01753 0.01753 1.00862 D30 3.03863 0.00061 0.00000 0.01977 0.01976 3.05839 D31 1.00036 -0.00008 0.00000 0.00069 0.00069 1.00105 D32 -1.08679 0.00007 0.00000 0.00305 0.00305 -1.08374 D33 3.10716 -0.00003 0.00000 0.00157 0.00157 3.10873 D34 -3.06357 -0.00036 0.00000 -0.00456 -0.00457 -3.06814 D35 1.13247 -0.00022 0.00000 -0.00220 -0.00221 1.13026 D36 -0.95677 -0.00031 0.00000 -0.00368 -0.00369 -0.96046 D37 -1.08312 0.00027 0.00000 0.00348 0.00349 -1.07962 D38 3.11292 0.00041 0.00000 0.00585 0.00585 3.11877 D39 1.02369 0.00032 0.00000 0.00436 0.00437 1.02806 D40 1.63142 -0.00017 0.00000 -0.02890 -0.02890 1.60253 D41 -0.46946 0.00004 0.00000 -0.02468 -0.02468 -0.49413 D42 -2.52206 -0.00077 0.00000 -0.03275 -0.03276 -2.55482 D43 2.47882 -0.00095 0.00000 -0.11652 -0.11652 2.36229 Item Value Threshold Converged? Maximum Force 0.020961 0.000450 NO RMS Force 0.003940 0.000300 NO Maximum Displacement 0.218485 0.001800 NO RMS Displacement 0.048128 0.001200 NO Predicted change in Energy=-2.013029D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.203499 2.005571 1.250937 2 6 0 -1.137167 1.446123 1.220155 3 1 0 -1.312265 0.995945 2.198066 4 1 0 -1.945388 2.142063 1.004811 5 6 0 -1.063241 0.384648 0.142345 6 1 0 -0.887501 0.853388 -0.827549 7 6 0 -0.019853 -0.691922 0.409021 8 1 0 -0.135911 -1.481203 -0.334845 9 1 0 -0.214855 -1.131580 1.390972 10 6 0 1.420166 -0.216773 0.394820 11 1 0 1.572853 0.634092 1.056729 12 6 0 2.408853 -1.323241 0.683534 13 1 0 2.295136 -2.137397 -0.032005 14 1 0 2.232912 -1.717987 1.683558 15 1 0 3.429906 -0.949946 0.631655 16 8 0 -2.365851 -0.196123 0.124170 17 8 0 -2.446861 -0.971298 -1.087013 18 1 0 -2.853826 -1.768172 -0.734328 19 8 0 1.746285 0.274147 -0.945696 20 8 0 1.525117 1.555564 -1.054770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088884 0.000000 3 H 1.773630 1.090701 0.000000 4 H 1.764479 1.088084 1.771522 0.000000 5 C 2.143717 1.514552 2.159094 2.147216 0.000000 6 H 2.472951 2.146337 3.058610 2.477368 1.091465 7 C 2.831787 2.545106 2.778472 3.477661 1.522753 8 H 3.831040 3.462625 3.733057 4.265787 2.137534 9 H 3.140295 2.743062 2.526277 3.722983 2.139573 10 C 2.882366 3.160119 3.491212 4.154894 2.567637 11 H 2.252576 2.833781 3.123699 3.828145 2.801305 12 C 4.269347 4.531181 4.638874 5.574134 3.907072 13 H 5.005327 5.117639 5.272987 6.113167 4.203547 14 H 4.470810 4.645833 4.494266 5.728776 4.202503 15 H 4.724428 5.190919 5.359881 6.212371 4.712635 16 O 3.285244 2.325471 2.613831 2.533660 1.426330 17 O 4.400049 3.589184 3.993632 3.784206 2.294410 18 H 5.020622 4.135047 4.314591 4.374906 2.934175 19 O 3.409499 3.791931 4.445106 4.574062 3.014877 20 O 2.916660 3.503573 4.352569 4.078022 3.082812 6 7 8 9 10 6 H 0.000000 7 C 2.160996 0.000000 8 H 2.501591 1.090766 0.000000 9 H 3.051948 1.093412 1.762644 0.000000 10 C 2.822190 1.516450 2.133675 2.121905 0.000000 11 H 3.106756 2.171302 3.054640 2.534801 1.088764 12 C 4.229307 2.524388 2.745519 2.724160 1.511665 13 H 4.439241 2.764611 2.536197 3.055583 2.153265 14 H 4.759685 2.784277 3.121112 2.533977 2.138936 15 H 4.901152 3.466551 3.732480 3.727443 2.152368 16 O 2.047623 2.414677 2.614336 2.665830 3.795734 17 O 2.414209 2.864706 2.483193 3.338854 4.209398 18 H 3.278369 3.239902 2.762064 3.447654 4.684956 19 O 2.699316 2.426477 2.645194 3.358892 1.464357 20 O 2.522976 3.095289 3.535430 4.028635 2.292053 11 12 13 14 15 11 H 0.000000 12 C 2.160862 0.000000 13 H 3.064015 1.089852 0.000000 14 H 2.522076 1.089416 1.767183 0.000000 15 H 2.477602 1.088388 1.771493 1.768949 0.000000 16 O 4.131865 4.937720 5.051508 5.088848 5.866565 17 O 4.830218 5.180412 4.995935 5.489434 6.122962 18 H 5.345488 5.468463 5.209740 5.632370 6.482337 19 O 2.041897 2.375929 2.636591 3.334424 2.611708 20 O 2.304304 3.477099 3.908573 4.326148 3.570691 16 17 18 19 20 16 O 0.000000 17 O 1.440286 0.000000 18 H 1.856469 0.961777 0.000000 19 O 4.274977 4.376480 5.037535 0.000000 20 O 4.426956 4.707726 5.506818 1.304931 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.179264 1.998048 1.248493 2 6 0 -1.113822 1.439705 1.225625 3 1 0 -1.279664 0.987260 2.204103 4 1 0 -1.923367 2.137072 1.020098 5 6 0 -1.051840 0.380865 0.144475 6 1 0 -0.885255 0.851851 -0.825947 7 6 0 -0.007055 -0.697518 0.398032 8 1 0 -0.131412 -1.484797 -0.346615 9 1 0 -0.192748 -1.139431 1.380774 10 6 0 1.433283 -0.223917 0.370657 11 1 0 1.593520 0.625112 1.033138 12 6 0 2.423558 -1.332194 0.646721 13 1 0 2.301796 -2.144420 -0.069686 14 1 0 2.257155 -1.729261 1.647458 15 1 0 3.444461 -0.959890 0.585594 16 8 0 -2.355218 -0.198427 0.137840 17 8 0 -2.449174 -0.970463 -1.074412 18 1 0 -2.853496 -1.767774 -0.719683 19 8 0 1.746569 0.270016 -0.971812 20 8 0 1.525764 1.551946 -1.075464 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2079742 0.9582280 0.8875067 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 498.6635213254 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 = 498.6514315389 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.72D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r017.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.004109 -0.004833 -0.000547 Ang= -0.73 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 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) = -497.864164904 A.U. after 16 cycles NFock= 16 Conv=0.96D-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 -0.000617722 0.000271251 0.000123925 2 6 0.000891798 0.000922677 0.000068797 3 1 -0.000078595 0.000026838 0.000107983 4 1 0.000037982 0.000127000 0.000233831 5 6 -0.003035224 -0.000071351 0.002833708 6 1 -0.000354354 -0.000098976 -0.000106817 7 6 0.000197898 0.000014492 0.000516537 8 1 0.000514474 -0.000194527 0.000117192 9 1 -0.000333735 0.000074400 -0.000058007 10 6 0.001668401 -0.001252740 -0.003125044 11 1 0.000207259 -0.000501782 0.000277643 12 6 0.000349819 -0.000101789 0.000719566 13 1 0.000056467 -0.000069320 0.000028870 14 1 0.000160474 -0.000118902 -0.000108385 15 1 0.000191006 -0.000301665 0.000100661 16 8 0.002623696 -0.000446698 -0.006779623 17 8 -0.003138267 0.000575435 0.006263267 18 1 0.000476012 -0.000725208 -0.002343026 19 8 -0.001128666 0.005067732 0.002889739 20 8 0.001311277 -0.003196867 -0.001760817 ------------------------------------------------------------------- Cartesian Forces: Max 0.006779623 RMS 0.001801539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006156676 RMS 0.001241630 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= -1.91D-03 DEPred=-2.01D-03 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 5.0454D-01 5.5104D-01 Trust test= 9.51D-01 RLast= 1.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00287 0.00367 0.00412 0.00425 0.00458 Eigenvalues --- 0.00653 0.01178 0.03307 0.03937 0.04019 Eigenvalues --- 0.04808 0.05001 0.05037 0.05624 0.05637 Eigenvalues --- 0.05758 0.05779 0.07701 0.07737 0.08705 Eigenvalues --- 0.12477 0.15668 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16132 0.16555 0.16659 Eigenvalues --- 0.19126 0.19345 0.22274 0.23999 0.25068 Eigenvalues --- 0.28999 0.29508 0.29905 0.31152 0.33794 Eigenvalues --- 0.34073 0.34122 0.34136 0.34167 0.34216 Eigenvalues --- 0.34280 0.34315 0.34399 0.34491 0.35125 Eigenvalues --- 0.37345 0.41133 0.52543 0.58568 RFO step: Lambda=-6.63828405D-04 EMin= 2.86883121D-03 Quartic linear search produced a step of -0.03504. Iteration 1 RMS(Cart)= 0.02462978 RMS(Int)= 0.00146671 Iteration 2 RMS(Cart)= 0.00134885 RMS(Int)= 0.00001068 Iteration 3 RMS(Cart)= 0.00000453 RMS(Int)= 0.00001029 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05769 -0.00039 0.00036 -0.00309 -0.00273 2.05497 R2 2.06113 0.00010 0.00039 -0.00187 -0.00148 2.05964 R3 2.05618 0.00001 0.00041 -0.00224 -0.00183 2.05435 R4 2.86209 0.00131 0.00081 -0.00025 0.00056 2.86265 R5 2.06257 0.00000 0.00030 -0.00170 -0.00139 2.06118 R6 2.87759 0.00253 0.00090 0.00343 0.00433 2.88192 R7 2.69537 0.00031 0.00084 -0.00386 -0.00303 2.69235 R8 2.06125 0.00001 0.00035 -0.00192 -0.00157 2.05968 R9 2.06625 -0.00002 0.00039 -0.00221 -0.00182 2.06443 R10 2.86568 0.00253 0.00092 0.00321 0.00412 2.86980 R11 2.05747 -0.00019 0.00030 -0.00220 -0.00190 2.05556 R12 2.85663 0.00107 0.00077 -0.00085 -0.00007 2.85656 R13 2.76723 -0.00037 0.00096 -0.00635 -0.00539 2.76185 R14 2.05952 0.00003 0.00038 -0.00205 -0.00167 2.05786 R15 2.05870 -0.00008 0.00041 -0.00251 -0.00210 2.05660 R16 2.05676 0.00007 0.00041 -0.00208 -0.00167 2.05508 R17 2.72175 -0.00306 0.00168 -0.01739 -0.01571 2.70603 R18 1.81750 -0.00046 0.00078 -0.00514 -0.00436 1.81313 R19 2.46596 -0.00321 0.00119 -0.01164 -0.01044 2.45552 A1 1.90114 -0.00018 -0.00009 0.00057 0.00048 1.90162 A2 1.89008 -0.00046 -0.00013 -0.00228 -0.00242 1.88767 A3 1.91596 0.00064 0.00020 0.00317 0.00337 1.91933 A4 1.89884 -0.00019 -0.00018 -0.00104 -0.00121 1.89763 A5 1.93543 -0.00005 0.00016 -0.00103 -0.00088 1.93456 A6 1.92163 0.00022 0.00003 0.00054 0.00057 1.92220 A7 1.91691 -0.00011 0.00000 -0.00236 -0.00236 1.91455 A8 1.98702 0.00012 0.00038 0.00080 0.00116 1.98819 A9 1.82333 0.00009 -0.00027 0.00449 0.00421 1.82754 A10 1.92721 -0.00004 0.00007 -0.00167 -0.00160 1.92561 A11 1.88661 -0.00039 -0.00031 -0.00518 -0.00548 1.88113 A12 1.91785 0.00032 0.00007 0.00393 0.00398 1.92183 A13 1.89573 -0.00053 -0.00012 0.00154 0.00142 1.89715 A14 1.89584 -0.00135 -0.00013 -0.00597 -0.00611 1.88974 A15 2.01252 0.00345 0.00060 0.01323 0.01383 2.02635 A16 1.87813 0.00047 -0.00018 -0.00236 -0.00256 1.87557 A17 1.89798 -0.00148 -0.00016 -0.00577 -0.00597 1.89201 A18 1.87943 -0.00070 -0.00005 -0.00161 -0.00166 1.87777 A19 1.95233 0.00004 0.00012 -0.00240 -0.00232 1.95001 A20 1.97137 -0.00062 0.00016 -0.00384 -0.00372 1.96765 A21 1.90191 0.00112 0.00011 0.00964 0.00976 1.91166 A22 1.94355 -0.00007 -0.00013 -0.00618 -0.00634 1.93722 A23 1.83724 -0.00018 -0.00009 0.00177 0.00168 1.83893 A24 1.84893 -0.00022 -0.00020 0.00226 0.00207 1.85100 A25 1.93174 -0.00001 0.00017 -0.00120 -0.00103 1.93070 A26 1.91231 0.00020 0.00012 0.00042 0.00055 1.91285 A27 1.93203 0.00048 0.00007 0.00271 0.00278 1.93481 A28 1.89140 -0.00016 -0.00008 -0.00099 -0.00107 1.89033 A29 1.89949 -0.00023 -0.00015 -0.00038 -0.00053 1.89896 A30 1.89604 -0.00030 -0.00014 -0.00064 -0.00079 1.89526 A31 1.85587 0.00616 0.00035 0.02168 0.02203 1.87790 A32 1.73286 0.00444 0.00011 0.02593 0.02605 1.75891 A33 1.94763 0.00534 0.00059 0.01724 0.01783 1.96546 D1 -1.03966 -0.00001 -0.00017 0.01214 0.01197 -1.02769 D2 1.13151 -0.00006 0.00020 0.00867 0.00887 1.14039 D3 -3.05944 0.00045 0.00033 0.01687 0.01720 -3.04223 D4 -3.14123 -0.00018 -0.00030 0.01003 0.00973 -3.13150 D5 -0.97005 -0.00022 0.00008 0.00656 0.00663 -0.96342 D6 1.12218 0.00029 0.00020 0.01476 0.01496 1.13714 D7 1.03954 -0.00005 -0.00020 0.01164 0.01144 1.05098 D8 -3.07247 -0.00010 0.00018 0.00817 0.00834 -3.06413 D9 -0.98023 0.00041 0.00030 0.01637 0.01667 -0.96356 D10 3.00077 -0.00001 -0.00108 0.01007 0.00898 3.00975 D11 0.96279 0.00047 -0.00073 0.01530 0.01457 0.97735 D12 -1.14778 0.00006 -0.00097 0.01294 0.01199 -1.13578 D13 -1.11678 -0.00010 -0.00074 0.00622 0.00547 -1.11131 D14 3.12842 0.00038 -0.00039 0.01145 0.01106 3.13947 D15 1.01785 -0.00003 -0.00063 0.00909 0.00848 1.02633 D16 0.96277 -0.00041 -0.00104 0.00125 0.00020 0.96297 D17 -1.07521 0.00007 -0.00068 0.00648 0.00579 -1.06943 D18 3.09741 -0.00034 -0.00092 0.00412 0.00321 3.10062 D19 2.90186 -0.00028 -0.00046 -0.00631 -0.00678 2.89508 D20 0.86104 -0.00001 -0.00018 -0.00348 -0.00366 0.85739 D21 -1.24322 0.00009 -0.00012 -0.00059 -0.00070 -1.24393 D22 0.91874 0.00016 -0.00048 0.00642 0.00595 0.92470 D23 3.12808 -0.00041 -0.00042 -0.00708 -0.00749 3.12060 D24 -1.10533 -0.00033 -0.00050 -0.00028 -0.00077 -1.10610 D25 3.05217 0.00073 -0.00034 0.01323 0.01288 3.06505 D26 -1.02168 0.00017 -0.00029 -0.00027 -0.00056 -1.02224 D27 1.02809 0.00025 -0.00037 0.00653 0.00615 1.03425 D28 -1.20071 0.00014 -0.00067 0.00657 0.00590 -1.19482 D29 1.00862 -0.00043 -0.00061 -0.00693 -0.00754 1.00108 D30 3.05839 -0.00035 -0.00069 -0.00013 -0.00083 3.05757 D31 1.00105 0.00043 -0.00002 0.00826 0.00822 1.00927 D32 -1.08374 0.00051 -0.00011 0.00996 0.00984 -1.07390 D33 3.10873 0.00046 -0.00006 0.00878 0.00872 3.11745 D34 -3.06814 -0.00007 0.00016 -0.00317 -0.00300 -3.07114 D35 1.13026 0.00001 0.00008 -0.00147 -0.00138 1.12888 D36 -0.96046 -0.00005 0.00013 -0.00264 -0.00250 -0.96296 D37 -1.07962 -0.00044 -0.00012 -0.00283 -0.00295 -1.08258 D38 3.11877 -0.00037 -0.00021 -0.00113 -0.00134 3.11744 D39 1.02806 -0.00042 -0.00015 -0.00230 -0.00246 1.02560 D40 1.60253 0.00034 0.00101 0.00499 0.00600 1.60852 D41 -0.49413 -0.00018 0.00086 0.00186 0.00271 -0.49142 D42 -2.55482 0.00009 0.00115 0.00702 0.00818 -2.54664 D43 2.36229 -0.00050 0.00408 -0.12621 -0.12213 2.24016 Item Value Threshold Converged? Maximum Force 0.006157 0.000450 NO RMS Force 0.001242 0.000300 NO Maximum Displacement 0.131700 0.001800 NO RMS Displacement 0.024448 0.001200 NO Predicted change in Energy=-3.376050D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.219318 2.025615 1.235875 2 6 0 -1.143803 1.453264 1.219499 3 1 0 -1.299168 1.003526 2.200067 4 1 0 -1.962880 2.138502 1.016077 5 6 0 -1.074579 0.389307 0.143406 6 1 0 -0.908763 0.858415 -0.827228 7 6 0 -0.020773 -0.682620 0.400750 8 1 0 -0.133492 -1.469569 -0.344882 9 1 0 -0.216527 -1.127535 1.379105 10 6 0 1.424129 -0.215300 0.389962 11 1 0 1.580539 0.625174 1.062536 12 6 0 2.401304 -1.331213 0.681306 13 1 0 2.286962 -2.139138 -0.039832 14 1 0 2.212665 -1.731285 1.675673 15 1 0 3.425874 -0.968748 0.642064 16 8 0 -2.373976 -0.194801 0.128034 17 8 0 -2.486968 -0.967733 -1.072111 18 1 0 -2.784133 -1.808076 -0.717011 19 8 0 1.766107 0.284389 -0.940212 20 8 0 1.571812 1.563727 -1.058513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087441 0.000000 3 H 1.772120 1.089916 0.000000 4 H 1.760984 1.087115 1.769327 0.000000 5 C 2.145336 1.514851 2.158138 2.147166 0.000000 6 H 2.468620 2.144336 3.055812 2.479427 1.090727 7 C 2.841019 2.548244 2.777575 3.479819 1.525045 8 H 3.836987 3.465684 3.735206 4.268144 2.139974 9 H 3.156403 2.746969 2.527353 3.721363 2.136356 10 C 2.904856 3.172777 3.489751 4.171839 2.582612 11 H 2.287087 2.851738 3.119269 3.853329 2.819590 12 C 4.294589 4.539906 4.631537 5.585436 3.915519 13 H 5.025339 5.124589 5.268188 6.121626 4.210293 14 H 4.496916 4.649228 4.481869 5.731099 4.201276 15 H 4.754603 5.203991 5.351940 6.231659 4.727267 16 O 3.286353 2.328248 2.623837 2.530203 1.424729 17 O 4.407853 3.593994 4.000485 3.779404 2.305185 18 H 5.008915 4.132443 4.315040 4.387885 2.913998 19 O 3.421861 3.807649 4.446844 4.601103 3.042159 20 O 2.947151 3.546280 4.378892 4.138640 3.134845 6 7 8 9 10 6 H 0.000000 7 C 2.161306 0.000000 8 H 2.500642 1.089937 0.000000 9 H 3.048129 1.092450 1.759549 0.000000 10 C 2.841971 1.518633 2.130580 2.121869 0.000000 11 H 3.134044 2.170826 3.050685 2.530148 1.087758 12 C 4.245785 2.523061 2.738137 2.716882 1.511626 13 H 4.451738 2.764271 2.529817 3.050275 2.151826 14 H 4.765959 2.777295 3.107344 2.520603 2.138469 15 H 4.928126 3.466912 3.727462 3.719614 2.153653 16 O 2.041724 2.418658 2.620773 2.662660 3.807182 17 O 2.426008 2.886646 2.513871 3.344981 4.242699 18 H 3.261799 3.186252 2.697956 3.383702 4.633767 19 O 2.738101 2.434384 2.653161 3.362082 1.461507 20 O 2.589249 3.116384 3.552213 4.047595 2.298875 11 12 13 14 15 11 H 0.000000 12 C 2.155561 0.000000 13 H 3.058704 1.088971 0.000000 14 H 2.515635 1.088305 1.764885 0.000000 15 H 2.474398 1.087504 1.769722 1.766829 0.000000 16 O 4.145340 4.939721 5.053015 5.078705 5.873797 17 O 4.861963 5.205938 5.022767 5.497261 6.156305 18 H 5.304513 5.391794 5.126809 5.540652 6.412156 19 O 2.039992 2.375493 2.637321 3.332448 2.613193 20 O 2.319441 3.477888 3.906451 4.329384 3.569725 16 17 18 19 20 16 O 0.000000 17 O 1.431970 0.000000 18 H 1.866811 0.959468 0.000000 19 O 4.302448 4.435521 5.013274 0.000000 20 O 4.479906 4.783531 5.519052 1.299404 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.191757 2.007105 1.245941 2 6 0 -1.119615 1.440252 1.229042 3 1 0 -1.272386 0.982033 2.206085 4 1 0 -1.935777 2.132099 1.036564 5 6 0 -1.062252 0.386282 0.142475 6 1 0 -0.898865 0.863715 -0.824504 7 6 0 -0.013322 -0.694093 0.383921 8 1 0 -0.134542 -1.473197 -0.368584 9 1 0 -0.206465 -1.147237 1.359013 10 6 0 1.434184 -0.234991 0.369868 11 1 0 1.599017 0.598085 1.049597 12 6 0 2.406411 -1.359235 0.645301 13 1 0 2.283575 -2.159540 -0.082903 14 1 0 2.220727 -1.767733 1.636794 15 1 0 3.432841 -1.002297 0.604042 16 8 0 -2.365073 -0.190185 0.128475 17 8 0 -2.488892 -0.950914 -1.078380 18 1 0 -2.789033 -1.792903 -0.729742 19 8 0 1.772000 0.275458 -0.957281 20 8 0 1.584492 1.556965 -1.062308 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2071012 0.9469851 0.8752045 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 497.6255183796 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 = 497.6133999418 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.82D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r017.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.003582 0.002133 0.003648 Ang= -0.63 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) = -497.864523664 A.U. after 15 cycles NFock= 15 Conv=0.80D-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 0.000538429 0.000264212 -0.000051684 2 6 0.000020802 -0.000284346 0.000030804 3 1 -0.000117700 -0.000095749 0.000686639 4 1 -0.000579089 0.000374362 -0.000044674 5 6 0.000017501 0.000088890 -0.000219136 6 1 0.000473985 0.000327974 -0.000720232 7 6 -0.000242743 0.000335884 0.000040440 8 1 -0.000008135 -0.000605375 -0.000615157 9 1 -0.000047265 -0.000307140 0.000614914 10 6 0.000216892 0.000637965 -0.000649804 11 1 -0.000058099 0.000649356 0.000628369 12 6 0.000058785 -0.000236407 -0.000076379 13 1 0.000098162 -0.000587707 -0.000413862 14 1 -0.000063805 -0.000243373 0.000553421 15 1 0.000608092 0.000121851 -0.000038622 16 8 -0.000574934 -0.000801302 -0.001336173 17 8 0.000263962 0.002507623 0.000735597 18 1 -0.000266885 -0.001829024 0.000675366 19 8 0.000043289 -0.001276063 0.000177635 20 8 -0.000381243 0.000958370 0.000022539 ------------------------------------------------------------------- Cartesian Forces: Max 0.002507623 RMS 0.000619353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001936158 RMS 0.000425279 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.59D-04 DEPred=-3.38D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 8.4853D-01 4.2763D-01 Trust test= 1.06D+00 RLast= 1.43D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00281 0.00327 0.00369 0.00414 0.00458 Eigenvalues --- 0.00656 0.01179 0.03238 0.03997 0.04040 Eigenvalues --- 0.04791 0.04969 0.05073 0.05622 0.05626 Eigenvalues --- 0.05739 0.05778 0.07693 0.07752 0.08833 Eigenvalues --- 0.12602 0.15616 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16034 0.16133 0.16700 0.16813 Eigenvalues --- 0.19361 0.19433 0.22616 0.24076 0.26167 Eigenvalues --- 0.28942 0.29498 0.29969 0.30344 0.33798 Eigenvalues --- 0.34072 0.34122 0.34153 0.34169 0.34240 Eigenvalues --- 0.34279 0.34316 0.34403 0.34926 0.36119 Eigenvalues --- 0.37628 0.40764 0.54218 0.60977 RFO step: Lambda=-1.76247700D-04 EMin= 2.81275751D-03 Quartic linear search produced a step of 0.08783. Iteration 1 RMS(Cart)= 0.03330883 RMS(Int)= 0.00286413 Iteration 2 RMS(Cart)= 0.00265954 RMS(Int)= 0.00000929 Iteration 3 RMS(Cart)= 0.00001453 RMS(Int)= 0.00000102 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05497 0.00060 -0.00024 0.00111 0.00087 2.05584 R2 2.05964 0.00067 -0.00013 0.00155 0.00142 2.06106 R3 2.05435 0.00068 -0.00016 0.00149 0.00132 2.05567 R4 2.86265 0.00063 0.00005 0.00168 0.00173 2.86438 R5 2.06118 0.00085 -0.00012 0.00220 0.00208 2.06326 R6 2.88192 0.00058 0.00038 0.00213 0.00251 2.88442 R7 2.69235 0.00058 -0.00027 0.00036 0.00009 2.69244 R8 2.05968 0.00086 -0.00014 0.00215 0.00201 2.06169 R9 2.06443 0.00068 -0.00016 0.00155 0.00139 2.06582 R10 2.86980 0.00050 0.00036 0.00174 0.00210 2.87190 R11 2.05556 0.00088 -0.00017 0.00218 0.00202 2.05758 R12 2.85656 0.00116 -0.00001 0.00347 0.00346 2.86002 R13 2.76185 -0.00037 -0.00047 -0.00284 -0.00332 2.75853 R14 2.05786 0.00070 -0.00015 0.00160 0.00145 2.05931 R15 2.05660 0.00061 -0.00018 0.00121 0.00103 2.05763 R16 2.05508 0.00062 -0.00015 0.00130 0.00116 2.05624 R17 2.70603 -0.00155 -0.00138 -0.00860 -0.00998 2.69605 R18 1.81313 0.00194 -0.00038 0.00258 0.00219 1.81532 R19 2.45552 0.00100 -0.00092 -0.00097 -0.00189 2.45363 A1 1.90162 -0.00005 0.00004 -0.00007 -0.00003 1.90159 A2 1.88767 0.00007 -0.00021 0.00004 -0.00017 1.88750 A3 1.91933 -0.00017 0.00030 -0.00074 -0.00045 1.91888 A4 1.89763 -0.00016 -0.00011 -0.00111 -0.00122 1.89641 A5 1.93456 0.00030 -0.00008 0.00182 0.00175 1.93631 A6 1.92220 0.00000 0.00005 0.00001 0.00006 1.92226 A7 1.91455 0.00007 -0.00021 0.00037 0.00017 1.91471 A8 1.98819 0.00006 0.00010 -0.00082 -0.00072 1.98746 A9 1.82754 -0.00014 0.00037 -0.00040 -0.00004 1.82751 A10 1.92561 -0.00015 -0.00014 -0.00176 -0.00190 1.92371 A11 1.88113 0.00020 -0.00048 0.00313 0.00265 1.88378 A12 1.92183 -0.00003 0.00035 -0.00018 0.00017 1.92200 A13 1.89715 0.00009 0.00012 0.00028 0.00041 1.89755 A14 1.88974 0.00022 -0.00054 0.00117 0.00064 1.89037 A15 2.02635 -0.00038 0.00121 -0.00031 0.00090 2.02725 A16 1.87557 -0.00005 -0.00022 0.00032 0.00010 1.87567 A17 1.89201 0.00009 -0.00052 -0.00134 -0.00186 1.89015 A18 1.87777 0.00004 -0.00015 -0.00007 -0.00022 1.87755 A19 1.95001 -0.00015 -0.00020 -0.00208 -0.00229 1.94771 A20 1.96765 0.00028 -0.00033 0.00050 0.00017 1.96782 A21 1.91166 -0.00041 0.00086 -0.00214 -0.00128 1.91038 A22 1.93722 0.00002 -0.00056 0.00126 0.00070 1.93791 A23 1.83893 0.00015 0.00015 0.00163 0.00178 1.84070 A24 1.85100 0.00010 0.00018 0.00100 0.00118 1.85218 A25 1.93070 0.00024 -0.00009 0.00140 0.00131 1.93202 A26 1.91285 0.00001 0.00005 0.00011 0.00016 1.91302 A27 1.93481 0.00005 0.00024 0.00061 0.00085 1.93566 A28 1.89033 -0.00010 -0.00009 -0.00046 -0.00055 1.88978 A29 1.89896 -0.00017 -0.00005 -0.00116 -0.00120 1.89776 A30 1.89526 -0.00005 -0.00007 -0.00058 -0.00065 1.89461 A31 1.87790 0.00033 0.00193 0.00473 0.00666 1.88457 A32 1.75891 0.00015 0.00229 0.00516 0.00745 1.76636 A33 1.96546 -0.00044 0.00157 0.00055 0.00212 1.96758 D1 -1.02769 0.00013 0.00105 0.00892 0.00998 -1.01772 D2 1.14039 0.00003 0.00078 0.00629 0.00707 1.14746 D3 -3.04223 -0.00006 0.00151 0.00534 0.00685 -3.03539 D4 -3.13150 0.00011 0.00085 0.00832 0.00918 -3.12232 D5 -0.96342 0.00001 0.00058 0.00570 0.00628 -0.95714 D6 1.13714 -0.00008 0.00131 0.00474 0.00605 1.14319 D7 1.05098 0.00011 0.00100 0.00852 0.00953 1.06051 D8 -3.06413 0.00001 0.00073 0.00589 0.00663 -3.05750 D9 -0.96356 -0.00008 0.00146 0.00494 0.00640 -0.95716 D10 3.00975 0.00003 0.00079 0.01200 0.01279 3.02254 D11 0.97735 -0.00009 0.00128 0.01083 0.01211 0.98946 D12 -1.13578 -0.00005 0.00105 0.01024 0.01129 -1.12449 D13 -1.11131 0.00005 0.00048 0.01051 0.01099 -1.10033 D14 3.13947 -0.00007 0.00097 0.00934 0.01031 -3.13341 D15 1.02633 -0.00003 0.00075 0.00874 0.00949 1.03582 D16 0.96297 0.00019 0.00002 0.01316 0.01318 0.97615 D17 -1.06943 0.00008 0.00051 0.01199 0.01250 -1.05693 D18 3.10062 0.00011 0.00028 0.01140 0.01168 3.11230 D19 2.89508 0.00009 -0.00060 0.00459 0.00400 2.89908 D20 0.85739 -0.00001 -0.00032 0.00294 0.00262 0.86000 D21 -1.24393 0.00006 -0.00006 0.00326 0.00320 -1.24072 D22 0.92470 -0.00001 0.00052 0.01240 0.01293 0.93763 D23 3.12060 0.00012 -0.00066 0.01281 0.01216 3.13275 D24 -1.10610 0.00014 -0.00007 0.01296 0.01289 -1.09321 D25 3.06505 -0.00008 0.00113 0.01149 0.01262 3.07767 D26 -1.02224 0.00004 -0.00005 0.01190 0.01185 -1.01039 D27 1.03425 0.00007 0.00054 0.01205 0.01259 1.04683 D28 -1.19482 -0.00007 0.00052 0.01114 0.01166 -1.18316 D29 1.00108 0.00006 -0.00066 0.01155 0.01089 1.01197 D30 3.05757 0.00008 -0.00007 0.01170 0.01163 3.06919 D31 1.00927 -0.00009 0.00072 0.00062 0.00134 1.01061 D32 -1.07390 -0.00012 0.00086 0.00025 0.00111 -1.07279 D33 3.11745 -0.00010 0.00077 0.00050 0.00127 3.11872 D34 -3.07114 -0.00005 -0.00026 -0.00077 -0.00103 -3.07217 D35 1.12888 -0.00009 -0.00012 -0.00114 -0.00126 1.12761 D36 -0.96296 -0.00006 -0.00022 -0.00088 -0.00110 -0.96406 D37 -1.08258 0.00019 -0.00026 0.00231 0.00205 -1.08053 D38 3.11744 0.00015 -0.00012 0.00193 0.00182 3.11925 D39 1.02560 0.00018 -0.00022 0.00219 0.00198 1.02757 D40 1.60852 -0.00030 0.00053 -0.02405 -0.02352 1.58500 D41 -0.49142 0.00000 0.00024 -0.02139 -0.02115 -0.51257 D42 -2.54664 -0.00013 0.00072 -0.02405 -0.02333 -2.56997 D43 2.24016 -0.00063 -0.01073 -0.17443 -0.18516 2.05501 Item Value Threshold Converged? Maximum Force 0.001936 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.266180 0.001800 NO RMS Displacement 0.033430 0.001200 NO Predicted change in Energy=-9.315876D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.215376 2.037823 1.215680 2 6 0 -1.140616 1.465605 1.210268 3 1 0 -1.288703 1.022251 2.195692 4 1 0 -1.961501 2.150723 1.010004 5 6 0 -1.080547 0.395659 0.138281 6 1 0 -0.912515 0.859452 -0.835757 7 6 0 -0.030228 -0.680946 0.398209 8 1 0 -0.140331 -1.465846 -0.351519 9 1 0 -0.232189 -1.129159 1.374618 10 6 0 1.417530 -0.218758 0.396033 11 1 0 1.574123 0.611687 1.082605 12 6 0 2.391383 -1.343665 0.673067 13 1 0 2.276951 -2.141509 -0.060339 14 1 0 2.199223 -1.758229 1.661401 15 1 0 3.418158 -0.984846 0.641778 16 8 0 -2.382964 -0.181956 0.130303 17 8 0 -2.510679 -0.963766 -1.056250 18 1 0 -2.643277 -1.841173 -0.688308 19 8 0 1.760848 0.298453 -0.925142 20 8 0 1.545722 1.574097 -1.036056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087903 0.000000 3 H 1.773088 1.090667 0.000000 4 H 1.761818 1.087816 1.769735 0.000000 5 C 2.146163 1.515766 2.160761 2.148541 0.000000 6 H 2.466365 2.146082 3.059036 2.484871 1.091828 7 C 2.845039 2.549525 2.777694 3.481732 1.526372 8 H 3.838938 3.468883 3.741346 4.271999 2.142221 9 H 3.171012 2.754096 2.533564 3.725733 2.138530 10 C 2.903509 3.169254 3.478875 4.172440 2.585408 11 H 2.292135 2.848733 3.098919 3.856753 2.825896 12 C 4.303962 4.544843 4.632384 5.592126 3.919891 13 H 5.030580 5.128886 5.273797 6.126448 4.213011 14 H 4.520947 4.663812 4.492456 5.745941 4.209040 15 H 4.761141 5.206757 5.347675 6.237637 4.732616 16 O 3.286929 2.328993 2.629326 2.528418 1.424779 17 O 4.409039 3.593886 4.001577 3.777703 2.306560 18 H 4.956459 4.098458 4.283868 4.391391 2.851103 19 O 3.393227 3.786913 4.423036 4.586020 3.035431 20 O 2.896002 3.503449 4.333901 4.101155 3.108870 6 7 8 9 10 6 H 0.000000 7 C 2.161927 0.000000 8 H 2.497552 1.091001 0.000000 9 H 3.050110 1.093187 1.761063 0.000000 10 C 2.847623 1.519745 2.130961 2.123213 0.000000 11 H 3.150376 2.170999 3.051590 2.525584 1.088825 12 C 4.248061 2.525657 2.733913 2.724210 1.513458 13 H 4.447441 2.768860 2.526768 3.062635 2.154959 14 H 4.771893 2.779684 3.100136 2.527793 2.140600 15 H 4.933485 3.470309 3.725700 3.725979 2.156338 16 O 2.044510 2.419945 2.628675 2.659200 3.809951 17 O 2.434516 2.889304 2.523347 3.335864 4.253821 18 H 3.211020 3.058540 2.553240 3.252072 4.505350 19 O 2.733054 2.432783 2.656365 3.361423 1.459752 20 O 2.567833 3.102572 3.542967 4.034837 2.298182 11 12 13 14 15 11 H 0.000000 12 C 2.158480 0.000000 13 H 3.062739 1.089740 0.000000 14 H 2.518383 1.088849 1.765597 0.000000 15 H 2.478651 1.088116 1.770082 1.767358 0.000000 16 O 4.146720 4.943537 5.058755 5.081863 5.878713 17 O 4.872613 5.212013 5.029942 5.495450 6.167240 18 H 5.190290 5.239147 4.969223 5.383104 6.264456 19 O 2.040595 2.376636 2.639632 3.333514 2.617016 20 O 2.327180 3.485625 3.910556 4.336788 3.587386 16 17 18 19 20 16 O 0.000000 17 O 1.426690 0.000000 18 H 1.868391 0.960628 0.000000 19 O 4.303015 4.456044 4.902081 0.000000 20 O 4.458553 4.784929 5.415968 1.298403 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.185023 2.014855 1.221541 2 6 0 -1.111472 1.444584 1.217471 3 1 0 -1.253408 0.992381 2.199775 4 1 0 -1.932340 2.133195 1.029494 5 6 0 -1.061334 0.384540 0.135187 6 1 0 -0.899329 0.857035 -0.835684 7 6 0 -0.011428 -0.696559 0.377537 8 1 0 -0.128549 -1.474225 -0.378639 9 1 0 -0.207313 -1.153428 1.351168 10 6 0 1.437239 -0.237300 0.369236 11 1 0 1.600490 0.586402 1.062348 12 6 0 2.410703 -1.366704 0.628792 13 1 0 2.289342 -2.157456 -0.111151 14 1 0 2.224775 -1.790056 1.614589 15 1 0 3.437974 -1.009687 0.593449 16 8 0 -2.364979 -0.190340 0.131216 17 8 0 -2.502841 -0.960816 -1.061598 18 1 0 -2.634627 -1.841338 -0.700879 19 8 0 1.772146 0.291486 -0.949514 20 8 0 1.558895 1.568539 -1.047022 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2112554 0.9523889 0.8739127 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 498.0122645687 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 = 498.0000575793 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.88D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r017.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000975 -0.001276 -0.001437 Ang= -0.25 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) = -497.864604309 A.U. after 15 cycles NFock= 15 Conv=0.86D-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 0.000270985 0.000102538 -0.000093389 2 6 0.000053509 -0.000203701 0.000194505 3 1 -0.000055736 -0.000034973 0.000195480 4 1 -0.000257830 0.000026592 -0.000073263 5 6 0.000927034 0.001067964 0.000055900 6 1 0.000003971 -0.000096064 -0.000001870 7 6 -0.000402416 0.000094600 0.000192458 8 1 0.000233029 -0.000215476 -0.000316045 9 1 -0.000002999 -0.000058951 0.000256175 10 6 -0.000099059 0.000439790 0.000237761 11 1 -0.000043904 0.000083690 0.000248995 12 6 -0.000152463 0.000071552 -0.000259558 13 1 0.000004229 -0.000109778 -0.000159994 14 1 -0.000076429 -0.000029318 0.000227521 15 1 0.000171096 0.000129023 -0.000031347 16 8 -0.000384181 -0.000273882 -0.000346000 17 8 -0.000251661 0.000640769 -0.000014520 18 1 -0.000337583 -0.001123750 0.000051352 19 8 0.000841806 -0.002366187 -0.000583901 20 8 -0.000441398 0.001855560 0.000219739 ------------------------------------------------------------------- Cartesian Forces: Max 0.002366187 RMS 0.000514456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001877638 RMS 0.000348113 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= -8.06D-05 DEPred=-9.32D-05 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 8.4853D-01 5.9452D-01 Trust test= 8.66D-01 RLast= 1.98D-01 DXMaxT set to 5.95D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00262 0.00368 0.00395 0.00457 0.00496 Eigenvalues --- 0.00649 0.01180 0.03237 0.03993 0.04052 Eigenvalues --- 0.04793 0.04977 0.05079 0.05611 0.05616 Eigenvalues --- 0.05740 0.05772 0.07681 0.07716 0.08823 Eigenvalues --- 0.12596 0.14710 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16051 0.16167 0.16689 0.16881 Eigenvalues --- 0.19348 0.19402 0.22151 0.22677 0.27358 Eigenvalues --- 0.29072 0.29569 0.30011 0.31338 0.33791 Eigenvalues --- 0.34072 0.34151 0.34163 0.34177 0.34244 Eigenvalues --- 0.34306 0.34324 0.34400 0.34850 0.35018 Eigenvalues --- 0.38159 0.41264 0.53299 0.62006 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.91022286D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82644 0.17356 Iteration 1 RMS(Cart)= 0.01143147 RMS(Int)= 0.00007826 Iteration 2 RMS(Cart)= 0.00008553 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05584 0.00028 -0.00015 0.00091 0.00076 2.05660 R2 2.06106 0.00020 -0.00025 0.00085 0.00060 2.06166 R3 2.05567 0.00023 -0.00023 0.00088 0.00065 2.05633 R4 2.86438 0.00008 -0.00030 0.00060 0.00030 2.86468 R5 2.06326 -0.00004 -0.00036 0.00050 0.00014 2.06340 R6 2.88442 0.00010 -0.00044 0.00080 0.00036 2.88479 R7 2.69244 0.00120 -0.00002 0.00235 0.00233 2.69477 R8 2.06169 0.00035 -0.00035 0.00136 0.00101 2.06270 R9 2.06582 0.00025 -0.00024 0.00098 0.00074 2.06656 R10 2.87190 0.00022 -0.00036 0.00099 0.00063 2.87253 R11 2.05758 0.00022 -0.00035 0.00107 0.00072 2.05830 R12 2.86002 -0.00012 -0.00060 0.00059 -0.00001 2.86001 R13 2.75853 0.00024 0.00058 -0.00038 0.00020 2.75873 R14 2.05931 0.00019 -0.00025 0.00083 0.00058 2.05989 R15 2.05763 0.00023 -0.00018 0.00082 0.00064 2.05827 R16 2.05624 0.00021 -0.00020 0.00079 0.00059 2.05683 R17 2.69605 0.00029 0.00173 -0.00203 -0.00030 2.69575 R18 1.81532 0.00109 -0.00038 0.00225 0.00187 1.81719 R19 2.45363 0.00188 0.00033 0.00196 0.00229 2.45591 A1 1.90159 0.00004 0.00001 0.00045 0.00046 1.90204 A2 1.88750 0.00014 0.00003 0.00062 0.00064 1.88814 A3 1.91888 -0.00013 0.00008 -0.00075 -0.00067 1.91821 A4 1.89641 -0.00001 0.00021 -0.00052 -0.00031 1.89610 A5 1.93631 0.00012 -0.00030 0.00109 0.00079 1.93710 A6 1.92226 -0.00016 -0.00001 -0.00089 -0.00090 1.92137 A7 1.91471 0.00011 -0.00003 0.00094 0.00091 1.91563 A8 1.98746 -0.00016 0.00013 -0.00121 -0.00108 1.98638 A9 1.82751 -0.00007 0.00001 -0.00091 -0.00090 1.82661 A10 1.92371 0.00002 0.00033 -0.00009 0.00024 1.92395 A11 1.88378 0.00000 -0.00046 0.00139 0.00093 1.88471 A12 1.92200 0.00010 -0.00003 -0.00001 -0.00004 1.92195 A13 1.89755 0.00017 -0.00007 0.00152 0.00145 1.89900 A14 1.89037 -0.00003 -0.00011 0.00012 0.00001 1.89038 A15 2.02725 0.00002 -0.00016 -0.00021 -0.00037 2.02688 A16 1.87567 0.00006 -0.00002 0.00094 0.00092 1.87659 A17 1.89015 -0.00018 0.00032 -0.00154 -0.00122 1.88893 A18 1.87755 -0.00003 0.00004 -0.00074 -0.00070 1.87685 A19 1.94771 -0.00011 0.00040 -0.00085 -0.00045 1.94726 A20 1.96782 0.00003 -0.00003 -0.00030 -0.00033 1.96749 A21 1.91038 0.00023 0.00022 0.00035 0.00057 1.91095 A22 1.93791 0.00007 -0.00012 0.00041 0.00029 1.93820 A23 1.84070 0.00011 -0.00031 0.00212 0.00181 1.84252 A24 1.85218 -0.00034 -0.00020 -0.00159 -0.00180 1.85038 A25 1.93202 0.00002 -0.00023 0.00053 0.00030 1.93232 A26 1.91302 -0.00007 -0.00003 -0.00029 -0.00031 1.91270 A27 1.93566 -0.00009 -0.00015 -0.00040 -0.00054 1.93512 A28 1.88978 0.00006 0.00010 0.00038 0.00048 1.89025 A29 1.89776 0.00003 0.00021 -0.00028 -0.00007 1.89769 A30 1.89461 0.00007 0.00011 0.00006 0.00017 1.89478 A31 1.88457 0.00154 -0.00116 0.00615 0.00499 1.88956 A32 1.76636 0.00073 -0.00129 0.00505 0.00375 1.77011 A33 1.96758 -0.00099 -0.00037 -0.00291 -0.00327 1.96430 D1 -1.01772 0.00004 -0.00173 0.00665 0.00491 -1.01280 D2 1.14746 0.00004 -0.00123 0.00637 0.00514 1.15261 D3 -3.03539 0.00003 -0.00119 0.00507 0.00388 -3.03150 D4 -3.12232 0.00000 -0.00159 0.00587 0.00427 -3.11805 D5 -0.95714 0.00000 -0.00109 0.00559 0.00450 -0.95264 D6 1.14319 -0.00001 -0.00105 0.00429 0.00324 1.14643 D7 1.06051 0.00003 -0.00165 0.00639 0.00474 1.06524 D8 -3.05750 0.00003 -0.00115 0.00612 0.00497 -3.05253 D9 -0.95716 0.00002 -0.00111 0.00481 0.00370 -0.95346 D10 3.02254 0.00005 -0.00222 0.01378 0.01156 3.03410 D11 0.98946 -0.00009 -0.00210 0.01178 0.00968 0.99914 D12 -1.12449 -0.00004 -0.00196 0.01280 0.01084 -1.11366 D13 -1.10033 0.00010 -0.00191 0.01406 0.01215 -1.08818 D14 -3.13341 -0.00004 -0.00179 0.01206 0.01027 -3.12313 D15 1.03582 0.00001 -0.00165 0.01308 0.01143 1.04725 D16 0.97615 0.00018 -0.00229 0.01571 0.01342 0.98957 D17 -1.05693 0.00004 -0.00217 0.01372 0.01155 -1.04538 D18 3.11230 0.00009 -0.00203 0.01473 0.01270 3.12500 D19 2.89908 0.00008 -0.00069 0.00135 0.00066 2.89974 D20 0.86000 -0.00002 -0.00045 0.00008 -0.00037 0.85963 D21 -1.24072 -0.00010 -0.00056 -0.00065 -0.00121 -1.24193 D22 0.93763 0.00000 -0.00224 0.00090 -0.00134 0.93629 D23 3.13275 0.00003 -0.00211 0.00054 -0.00157 3.13118 D24 -1.09321 -0.00022 -0.00224 -0.00141 -0.00365 -1.09686 D25 3.07767 0.00009 -0.00219 0.00153 -0.00066 3.07701 D26 -1.01039 0.00012 -0.00206 0.00116 -0.00089 -1.01128 D27 1.04683 -0.00013 -0.00218 -0.00078 -0.00297 1.04386 D28 -1.18316 0.00005 -0.00202 0.00146 -0.00056 -1.18372 D29 1.01197 0.00007 -0.00189 0.00109 -0.00080 1.01117 D30 3.06919 -0.00017 -0.00202 -0.00086 -0.00288 3.06632 D31 1.01061 0.00007 -0.00023 0.00112 0.00089 1.01150 D32 -1.07279 0.00003 -0.00019 0.00050 0.00031 -1.07249 D33 3.11872 0.00006 -0.00022 0.00086 0.00064 3.11935 D34 -3.07217 0.00000 0.00018 0.00008 0.00025 -3.07191 D35 1.12761 -0.00003 0.00022 -0.00054 -0.00032 1.12729 D36 -0.96406 -0.00001 0.00019 -0.00019 0.00001 -0.96406 D37 -1.08053 -0.00001 -0.00036 0.00190 0.00154 -1.07898 D38 3.11925 -0.00005 -0.00032 0.00128 0.00096 3.12022 D39 1.02757 -0.00003 -0.00034 0.00164 0.00129 1.02887 D40 1.58500 0.00003 0.00408 -0.00687 -0.00279 1.58221 D41 -0.51257 -0.00003 0.00367 -0.00726 -0.00359 -0.51616 D42 -2.56997 0.00000 0.00405 -0.00799 -0.00394 -2.57391 D43 2.05501 0.00029 0.03214 -0.00306 0.02907 2.08408 Item Value Threshold Converged? Maximum Force 0.001878 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.073946 0.001800 NO RMS Displacement 0.011424 0.001200 NO Predicted change in Energy=-2.097928D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.210860 2.039514 1.203106 2 6 0 -1.134918 1.464608 1.205439 3 1 0 -1.275120 1.022298 2.192836 4 1 0 -1.959759 2.146812 1.009658 5 6 0 -1.079313 0.393868 0.133780 6 1 0 -0.914838 0.856132 -0.841674 7 6 0 -0.028040 -0.682497 0.391961 8 1 0 -0.131615 -1.463806 -0.363208 9 1 0 -0.232982 -1.136405 1.365549 10 6 0 1.418991 -0.217004 0.399142 11 1 0 1.569929 0.610733 1.090831 12 6 0 2.393573 -1.341340 0.675904 13 1 0 2.285189 -2.135990 -0.062329 14 1 0 2.196697 -1.760945 1.661553 15 1 0 3.419873 -0.979668 0.651970 16 8 0 -2.383020 -0.183936 0.133034 17 8 0 -2.523322 -0.969185 -1.049629 18 1 0 -2.682407 -1.842729 -0.680413 19 8 0 1.769370 0.304637 -0.918550 20 8 0 1.547584 1.580803 -1.024394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088305 0.000000 3 H 1.773963 1.090984 0.000000 4 H 1.762834 1.088162 1.770077 0.000000 5 C 2.146117 1.515925 2.161707 2.148292 0.000000 6 H 2.465178 2.146940 3.060337 2.486995 1.091902 7 C 2.846177 2.548919 2.775732 3.481103 1.526563 8 H 3.838342 3.470285 3.744553 4.273574 2.143848 9 H 3.180147 2.757606 2.535834 3.726652 2.138988 10 C 2.897351 3.162338 3.465753 4.168490 2.585557 11 H 2.285876 2.838738 3.078653 3.850302 2.825148 12 C 4.300137 4.539163 4.620300 5.588389 3.919921 13 H 5.026572 5.125298 5.266532 6.124634 4.214086 14 H 4.522166 4.659602 4.481318 5.742095 4.208271 15 H 4.754096 5.198743 5.331519 6.232436 4.732631 16 O 3.287410 2.329272 2.631583 2.525867 1.426012 17 O 4.412999 3.596713 4.004696 3.777261 2.311608 18 H 4.972726 4.109701 4.294694 4.392607 2.869702 19 O 3.381203 3.780444 4.411879 4.584539 3.038150 20 O 2.874769 3.490197 4.316266 4.093799 3.106568 6 7 8 9 10 6 H 0.000000 7 C 2.162324 0.000000 8 H 2.494891 1.091536 0.000000 9 H 3.050732 1.093576 1.762404 0.000000 10 C 2.852718 1.520077 2.130744 2.123265 0.000000 11 H 3.157350 2.171260 3.051753 2.525560 1.089204 12 C 4.251765 2.525650 2.733372 2.723307 1.513452 13 H 4.449758 2.769486 2.526520 3.062547 2.155404 14 H 4.774608 2.779275 3.099836 2.526066 2.140621 15 H 4.938709 3.470449 3.725325 3.725200 2.156179 16 O 2.046303 2.421061 2.636882 2.654987 3.811456 17 O 2.441772 2.895997 2.536944 3.332672 4.266912 18 H 3.230195 3.088979 2.598219 3.268721 4.542013 19 O 2.741355 2.433630 2.655098 3.362012 1.459858 20 O 2.573335 3.100190 3.539283 4.033046 2.296759 11 12 13 14 15 11 H 0.000000 12 C 2.158968 0.000000 13 H 3.063636 1.090048 0.000000 14 H 2.518614 1.089189 1.766426 0.000000 15 H 2.478763 1.088426 1.770540 1.767996 0.000000 16 O 4.144235 4.944707 5.063681 5.079088 5.880140 17 O 4.881845 5.224156 5.045590 5.500542 6.181999 18 H 5.219114 5.277931 5.014484 5.412684 6.305390 19 O 2.042323 2.375110 2.637393 3.332591 2.615364 20 O 2.327168 3.485058 3.909499 4.336235 3.587711 16 17 18 19 20 16 O 0.000000 17 O 1.426532 0.000000 18 H 1.871610 0.961617 0.000000 19 O 4.311250 4.479621 4.948355 0.000000 20 O 4.461344 4.803680 5.452680 1.299612 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.170577 2.015338 1.209897 2 6 0 -1.098155 1.446143 1.214585 3 1 0 -1.232172 0.994239 2.198489 4 1 0 -1.920452 2.135458 1.033558 5 6 0 -1.058960 0.386529 0.131205 6 1 0 -0.900438 0.858110 -0.840768 7 6 0 -0.012147 -0.698974 0.368393 8 1 0 -0.127444 -1.471563 -0.394014 9 1 0 -0.211097 -1.161931 1.338959 10 6 0 1.437774 -0.242507 0.367291 11 1 0 1.600148 0.576889 1.066284 12 6 0 2.407769 -1.375702 0.623250 13 1 0 2.287734 -2.161781 -0.122321 14 1 0 2.217208 -1.804536 1.606164 15 1 0 3.436053 -1.020125 0.593777 16 8 0 -2.366210 -0.183192 0.136248 17 8 0 -2.522129 -0.954951 -1.053319 18 1 0 -2.683326 -1.831372 -0.691921 19 8 0 1.779460 0.290938 -0.947956 20 8 0 1.564713 1.569498 -1.038278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2170676 0.9506842 0.8705791 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 497.8004690291 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 = 497.7882670971 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.88D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r017.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001007 -0.000815 0.001781 Ang= -0.25 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) = -497.864621773 A.U. after 14 cycles NFock= 14 Conv=0.86D-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 -0.000022647 -0.000016168 -0.000104058 2 6 -0.000130388 0.000026258 0.000095157 3 1 -0.000006594 -0.000012941 -0.000033288 4 1 -0.000048743 -0.000043851 0.000010657 5 6 0.000501582 0.000083569 -0.000086522 6 1 -0.000073867 -0.000082884 0.000041551 7 6 -0.000221079 -0.000118928 -0.000103647 8 1 -0.000027079 -0.000023762 0.000000671 9 1 -0.000024782 0.000042363 -0.000023790 10 6 -0.000034250 -0.000002506 0.000178653 11 1 0.000053272 -0.000097062 -0.000072821 12 6 -0.000034164 -0.000044703 -0.000001137 13 1 -0.000011227 0.000041385 0.000002481 14 1 0.000015060 -0.000006574 0.000011967 15 1 0.000001310 0.000025080 -0.000006053 16 8 -0.000450184 -0.000044068 0.000369198 17 8 0.000294420 0.000123851 -0.000372122 18 1 0.000077444 0.000063140 0.000253563 19 8 0.000318637 -0.000849438 -0.000047291 20 8 -0.000176721 0.000937241 -0.000113167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000937241 RMS 0.000218420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000960245 RMS 0.000162014 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= -1.75D-05 DEPred=-2.10D-05 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 4.89D-02 DXNew= 9.9986D-01 1.4679D-01 Trust test= 8.32D-01 RLast= 4.89D-02 DXMaxT set to 5.95D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00249 0.00369 0.00381 0.00457 0.00509 Eigenvalues --- 0.00645 0.01182 0.03239 0.04010 0.04053 Eigenvalues --- 0.04797 0.04967 0.05154 0.05599 0.05618 Eigenvalues --- 0.05745 0.05770 0.07649 0.07788 0.08852 Eigenvalues --- 0.12549 0.15658 0.15997 0.16000 0.16000 Eigenvalues --- 0.16018 0.16066 0.16428 0.16646 0.17084 Eigenvalues --- 0.19343 0.19638 0.22393 0.26343 0.28303 Eigenvalues --- 0.29035 0.29893 0.30161 0.32626 0.33787 Eigenvalues --- 0.33967 0.34077 0.34153 0.34168 0.34245 Eigenvalues --- 0.34307 0.34334 0.34439 0.35102 0.36258 Eigenvalues --- 0.38158 0.43349 0.52594 0.58652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.26140409D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85875 0.16550 -0.02425 Iteration 1 RMS(Cart)= 0.00477287 RMS(Int)= 0.00001897 Iteration 2 RMS(Cart)= 0.00001939 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05660 -0.00003 -0.00009 0.00018 0.00009 2.05669 R2 2.06166 -0.00002 -0.00005 0.00013 0.00007 2.06174 R3 2.05633 0.00001 -0.00006 0.00022 0.00016 2.05649 R4 2.86468 -0.00005 0.00000 -0.00004 -0.00004 2.86465 R5 2.06340 -0.00008 0.00003 -0.00024 -0.00021 2.06319 R6 2.88479 -0.00006 0.00001 0.00000 0.00001 2.88479 R7 2.69477 0.00001 -0.00033 0.00098 0.00066 2.69543 R8 2.06270 0.00002 -0.00009 0.00037 0.00028 2.06298 R9 2.06656 -0.00003 -0.00007 0.00015 0.00008 2.06664 R10 2.87253 0.00013 -0.00004 0.00064 0.00061 2.87314 R11 2.05830 -0.00011 -0.00005 -0.00007 -0.00012 2.05818 R12 2.86001 -0.00003 0.00009 -0.00020 -0.00011 2.85990 R13 2.75873 0.00021 -0.00011 0.00064 0.00054 2.75927 R14 2.05989 -0.00003 -0.00005 0.00009 0.00005 2.05994 R15 2.05827 0.00001 -0.00007 0.00023 0.00016 2.05843 R16 2.05683 0.00001 -0.00005 0.00021 0.00015 2.05698 R17 2.69575 -0.00004 -0.00020 -0.00004 -0.00024 2.69552 R18 1.81719 0.00003 -0.00021 0.00069 0.00048 1.81767 R19 2.45591 0.00096 -0.00037 0.00216 0.00179 2.45771 A1 1.90204 0.00008 -0.00007 0.00073 0.00067 1.90271 A2 1.88814 0.00005 -0.00010 0.00044 0.00034 1.88848 A3 1.91821 -0.00010 0.00008 -0.00063 -0.00055 1.91766 A4 1.89610 0.00001 0.00001 -0.00017 -0.00015 1.89595 A5 1.93710 -0.00001 -0.00007 0.00023 0.00016 1.93725 A6 1.92137 -0.00002 0.00013 -0.00057 -0.00044 1.92092 A7 1.91563 -0.00004 -0.00013 0.00109 0.00096 1.91659 A8 1.98638 0.00032 0.00014 0.00116 0.00129 1.98767 A9 1.82661 -0.00007 0.00013 -0.00085 -0.00073 1.82588 A10 1.92395 -0.00006 -0.00008 0.00037 0.00028 1.92424 A11 1.88471 0.00004 -0.00007 -0.00064 -0.00071 1.88400 A12 1.92195 -0.00019 0.00001 -0.00127 -0.00126 1.92069 A13 1.89900 -0.00005 -0.00019 0.00049 0.00030 1.89930 A14 1.89038 -0.00009 0.00001 -0.00069 -0.00068 1.88970 A15 2.02688 0.00019 0.00007 0.00086 0.00093 2.02782 A16 1.87659 0.00003 -0.00013 0.00020 0.00007 1.87665 A17 1.88893 -0.00005 0.00013 -0.00056 -0.00043 1.88849 A18 1.87685 -0.00003 0.00009 -0.00033 -0.00024 1.87661 A19 1.94726 0.00003 0.00001 0.00022 0.00022 1.94749 A20 1.96749 -0.00004 0.00005 -0.00041 -0.00036 1.96713 A21 1.91095 0.00010 -0.00011 0.00105 0.00094 1.91190 A22 1.93820 0.00000 -0.00002 -0.00036 -0.00038 1.93782 A23 1.84252 -0.00002 -0.00021 0.00065 0.00044 1.84296 A24 1.85038 -0.00006 0.00028 -0.00112 -0.00083 1.84955 A25 1.93232 -0.00004 -0.00001 -0.00014 -0.00015 1.93217 A26 1.91270 0.00004 0.00005 0.00011 0.00015 1.91286 A27 1.93512 -0.00004 0.00010 -0.00043 -0.00034 1.93478 A28 1.89025 0.00001 -0.00008 0.00035 0.00026 1.89052 A29 1.89769 0.00003 -0.00002 0.00004 0.00002 1.89771 A30 1.89478 0.00000 -0.00004 0.00011 0.00007 1.89485 A31 1.88956 -0.00093 -0.00054 -0.00075 -0.00129 1.88826 A32 1.77011 -0.00048 -0.00035 -0.00063 -0.00098 1.76914 A33 1.96430 0.00007 0.00051 -0.00089 -0.00038 1.96393 D1 -1.01280 -0.00001 -0.00045 0.00612 0.00566 -1.00714 D2 1.15261 0.00011 -0.00056 0.00829 0.00774 1.16034 D3 -3.03150 0.00001 -0.00038 0.00681 0.00642 -3.02508 D4 -3.11805 -0.00003 -0.00038 0.00547 0.00509 -3.11296 D5 -0.95264 0.00009 -0.00048 0.00764 0.00716 -0.94548 D6 1.14643 -0.00002 -0.00031 0.00616 0.00585 1.15228 D7 1.06524 -0.00002 -0.00044 0.00591 0.00547 1.07071 D8 -3.05253 0.00010 -0.00054 0.00808 0.00754 -3.04499 D9 -0.95346 0.00000 -0.00037 0.00660 0.00623 -0.94723 D10 3.03410 -0.00009 -0.00132 0.00002 -0.00130 3.03280 D11 0.99914 -0.00004 -0.00107 -0.00010 -0.00117 0.99797 D12 -1.11366 -0.00006 -0.00126 0.00029 -0.00097 -1.11463 D13 -1.08818 0.00004 -0.00145 0.00260 0.00115 -1.08703 D14 -3.12313 0.00009 -0.00120 0.00248 0.00128 -3.12185 D15 1.04725 0.00007 -0.00138 0.00286 0.00148 1.04873 D16 0.98957 -0.00006 -0.00158 0.00124 -0.00034 0.98924 D17 -1.04538 -0.00002 -0.00133 0.00112 -0.00021 -1.04559 D18 3.12500 -0.00004 -0.00151 0.00150 -0.00001 3.12500 D19 2.89974 -0.00004 0.00000 0.00381 0.00381 2.90355 D20 0.85963 0.00003 0.00012 0.00328 0.00340 0.86303 D21 -1.24193 0.00019 0.00025 0.00398 0.00423 -1.23770 D22 0.93629 0.00001 0.00050 -0.00156 -0.00105 0.93523 D23 3.13118 -0.00001 0.00052 -0.00218 -0.00167 3.12951 D24 -1.09686 -0.00004 0.00083 -0.00313 -0.00231 -1.09917 D25 3.07701 0.00003 0.00040 -0.00074 -0.00035 3.07666 D26 -1.01128 0.00001 0.00041 -0.00137 -0.00096 -1.01224 D27 1.04386 -0.00002 0.00072 -0.00232 -0.00160 1.04226 D28 -1.18372 0.00002 0.00036 -0.00098 -0.00061 -1.18433 D29 1.01117 0.00000 0.00038 -0.00160 -0.00123 1.00995 D30 3.06632 -0.00003 0.00069 -0.00255 -0.00187 3.06445 D31 1.01150 0.00003 -0.00009 0.00070 0.00060 1.01210 D32 -1.07249 0.00001 -0.00002 0.00029 0.00027 -1.07221 D33 3.11935 0.00001 -0.00006 0.00036 0.00030 3.11966 D34 -3.07191 0.00003 -0.00006 0.00038 0.00032 -3.07159 D35 1.12729 0.00001 0.00002 -0.00002 -0.00001 1.12728 D36 -0.96406 0.00001 -0.00003 0.00005 0.00002 -0.96404 D37 -1.07898 -0.00003 -0.00017 0.00036 0.00019 -1.07879 D38 3.12022 -0.00004 -0.00009 -0.00005 -0.00014 3.12008 D39 1.02887 -0.00004 -0.00013 0.00003 -0.00011 1.02876 D40 1.58221 0.00002 -0.00018 -0.00206 -0.00223 1.57998 D41 -0.51616 -0.00006 -0.00001 -0.00324 -0.00325 -0.51941 D42 -2.57391 -0.00002 -0.00001 -0.00262 -0.00263 -2.57654 D43 2.08408 -0.00012 -0.00860 -0.00472 -0.01332 2.07076 Item Value Threshold Converged? Maximum Force 0.000960 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.030407 0.001800 NO RMS Displacement 0.004774 0.001200 NO Predicted change in Energy=-4.956388D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.215849 2.045885 1.200422 2 6 0 -1.136850 1.466028 1.206683 3 1 0 -1.270889 1.022308 2.194347 4 1 0 -1.966453 2.143593 1.014474 5 6 0 -1.079735 0.396496 0.133926 6 1 0 -0.916347 0.859041 -0.841454 7 6 0 -0.029041 -0.680825 0.390492 8 1 0 -0.133208 -1.461522 -0.365441 9 1 0 -0.234524 -1.135312 1.363745 10 6 0 1.418993 -0.217417 0.398257 11 1 0 1.571207 0.609801 1.090187 12 6 0 2.391296 -1.343461 0.675758 13 1 0 2.282131 -2.137714 -0.062824 14 1 0 2.193039 -1.762828 1.661328 15 1 0 3.418221 -0.983275 0.652533 16 8 0 -2.383381 -0.182305 0.132993 17 8 0 -2.519881 -0.970251 -1.048167 18 1 0 -2.666317 -1.845219 -0.676438 19 8 0 1.772385 0.302968 -0.919441 20 8 0 1.550218 1.579907 -1.026813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088355 0.000000 3 H 1.774459 1.091024 0.000000 4 H 1.763161 1.088247 1.770082 0.000000 5 C 2.145739 1.515905 2.161832 2.148018 0.000000 6 H 2.463444 2.147538 3.060791 2.489430 1.091792 7 C 2.850584 2.549977 2.774300 3.481416 1.526567 8 H 3.841961 3.471228 3.743828 4.273384 2.144182 9 H 3.185441 2.757866 2.533629 3.724619 2.138521 10 C 2.904946 3.165418 3.463859 4.173169 2.586581 11 H 2.295225 2.842581 3.076823 3.856590 2.826204 12 C 4.308149 4.541247 4.616771 5.591444 3.920343 13 H 5.033706 5.127186 5.263507 6.127041 4.214626 14 H 4.530063 4.660512 4.476594 5.742815 4.207932 15 H 4.762610 5.201426 5.327974 6.237228 4.733321 16 O 3.286705 2.328873 2.633991 2.522031 1.426360 17 O 4.411552 3.596190 4.005518 3.775817 2.310706 18 H 4.966698 4.104847 4.290844 4.388578 2.863428 19 O 3.388901 3.786391 4.413008 4.594217 3.041861 20 O 2.880400 3.495970 4.318036 4.105066 3.108767 6 7 8 9 10 6 H 0.000000 7 C 2.162450 0.000000 8 H 2.494977 1.091684 0.000000 9 H 3.050448 1.093619 1.762602 0.000000 10 C 2.854726 1.520398 2.130812 2.123397 0.000000 11 H 3.159317 2.171654 3.051928 2.526048 1.089140 12 C 4.253640 2.525568 2.733341 2.722422 1.513392 13 H 4.451637 2.769393 2.526395 3.061611 2.155260 14 H 4.775605 2.779099 3.100001 2.524954 2.140745 15 H 4.941114 3.470411 3.725270 3.724444 2.155947 16 O 2.046005 2.420278 2.635927 2.653405 3.811777 17 O 2.441385 2.890984 2.530547 3.326773 4.263054 18 H 3.225314 3.073984 2.580810 3.252681 4.527081 19 O 2.746740 2.434935 2.655490 3.362926 1.460142 20 O 2.576422 3.100600 3.538591 4.033917 2.297481 11 12 13 14 15 11 H 0.000000 12 C 2.158595 0.000000 13 H 3.063281 1.090073 0.000000 14 H 2.518382 1.089276 1.766685 0.000000 15 H 2.478082 1.088507 1.770640 1.768174 0.000000 16 O 4.145168 4.943725 5.062506 5.077153 5.879631 17 O 4.879152 5.218319 5.039165 5.493738 6.176860 18 H 5.206217 5.259243 4.994918 5.393077 6.287345 19 O 2.042847 2.374540 2.636392 3.332391 2.614249 20 O 2.328784 3.486007 3.909690 4.337419 3.588808 16 17 18 19 20 16 O 0.000000 17 O 1.426405 0.000000 18 H 1.870967 0.961871 0.000000 19 O 4.314336 4.478973 4.937188 0.000000 20 O 4.463602 4.803068 5.443659 1.300562 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.179148 2.022343 1.206117 2 6 0 -1.103204 1.447385 1.213863 3 1 0 -1.231913 0.994534 2.198085 4 1 0 -1.930598 2.131266 1.034956 5 6 0 -1.060294 0.388346 0.130091 6 1 0 -0.902039 0.859742 -0.841892 7 6 0 -0.013484 -0.697091 0.367627 8 1 0 -0.127801 -1.469621 -0.395200 9 1 0 -0.213805 -1.160183 1.337895 10 6 0 1.437059 -0.241534 0.368591 11 1 0 1.599172 0.577897 1.067504 12 6 0 2.405380 -1.375481 0.627192 13 1 0 2.286129 -2.161713 -0.118379 14 1 0 2.212573 -1.803617 1.610069 15 1 0 3.434031 -1.020577 0.599461 16 8 0 -2.367028 -0.183437 0.133671 17 8 0 -2.517044 -0.958791 -1.054165 18 1 0 -2.665311 -1.836637 -0.690025 19 8 0 1.782943 0.290106 -0.946603 20 8 0 1.566875 1.569224 -1.039499 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2151456 0.9507923 0.8705788 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 497.7446556487 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 = 497.7324491531 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.90D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r017.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000513 0.000630 -0.000246 Ang= 0.10 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) = -497.864626456 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000022276 -0.000014021 -0.000018096 2 6 0.000050932 0.000012129 0.000008977 3 1 0.000025990 0.000017319 -0.000060099 4 1 0.000023921 -0.000048381 -0.000001247 5 6 0.000220700 -0.000052922 0.000014543 6 1 0.000006583 0.000015028 0.000027603 7 6 0.000010705 0.000002961 -0.000073988 8 1 -0.000014757 0.000088133 0.000064633 9 1 0.000014506 0.000031268 -0.000040959 10 6 -0.000092444 -0.000031003 0.000062459 11 1 0.000001016 -0.000002889 -0.000085973 12 6 0.000030360 -0.000069096 0.000046075 13 1 -0.000000971 0.000034821 0.000031775 14 1 0.000028528 0.000007159 -0.000049458 15 1 -0.000039159 -0.000019094 0.000000486 16 8 -0.000203131 0.000001972 0.000143819 17 8 0.000009213 -0.000231927 -0.000102010 18 1 0.000020987 0.000203448 -0.000032544 19 8 -0.000008500 -0.000002537 0.000090195 20 8 -0.000062203 0.000057632 -0.000026190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231927 RMS 0.000071414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200702 RMS 0.000055892 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= -4.68D-06 DEPred=-4.96D-06 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 9.9986D-01 7.7080D-02 Trust test= 9.45D-01 RLast= 2.57D-02 DXMaxT set to 5.95D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00352 0.00379 0.00458 0.00528 Eigenvalues --- 0.00640 0.01200 0.03228 0.04027 0.04270 Eigenvalues --- 0.04819 0.05059 0.05205 0.05595 0.05620 Eigenvalues --- 0.05749 0.05772 0.07739 0.07904 0.08879 Eigenvalues --- 0.12663 0.15774 0.15947 0.16000 0.16001 Eigenvalues --- 0.16033 0.16070 0.16353 0.16887 0.17295 Eigenvalues --- 0.19350 0.20038 0.23815 0.25776 0.28346 Eigenvalues --- 0.28926 0.29757 0.30699 0.32660 0.33802 Eigenvalues --- 0.34074 0.34140 0.34167 0.34211 0.34263 Eigenvalues --- 0.34307 0.34334 0.34413 0.35685 0.36287 Eigenvalues --- 0.37810 0.42648 0.54990 0.57258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.09719734D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97185 0.04398 -0.01214 -0.00369 Iteration 1 RMS(Cart)= 0.00352901 RMS(Int)= 0.00000685 Iteration 2 RMS(Cart)= 0.00000816 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05669 -0.00003 0.00001 -0.00002 -0.00001 2.05668 R2 2.06174 -0.00006 0.00001 -0.00012 -0.00011 2.06162 R3 2.05649 -0.00005 0.00001 -0.00005 -0.00004 2.05645 R4 2.86465 -0.00008 0.00001 -0.00017 -0.00016 2.86449 R5 2.06319 -0.00002 0.00002 -0.00011 -0.00009 2.06310 R6 2.88479 -0.00016 0.00001 -0.00039 -0.00037 2.88442 R7 2.69543 0.00017 0.00002 0.00070 0.00072 2.69615 R8 2.06298 -0.00011 0.00002 -0.00018 -0.00016 2.06282 R9 2.06664 -0.00005 0.00001 -0.00009 -0.00008 2.06656 R10 2.87314 -0.00014 0.00000 -0.00013 -0.00013 2.87301 R11 2.05818 -0.00006 0.00002 -0.00018 -0.00016 2.05802 R12 2.85990 0.00005 0.00002 0.00018 0.00019 2.86009 R13 2.75927 -0.00006 -0.00002 0.00011 0.00008 2.75935 R14 2.05994 -0.00005 0.00001 -0.00009 -0.00008 2.05986 R15 2.05843 -0.00005 0.00001 -0.00006 -0.00005 2.05838 R16 2.05698 -0.00004 0.00001 -0.00004 -0.00003 2.05695 R17 2.69552 0.00013 -0.00003 0.00037 0.00034 2.69585 R18 1.81767 -0.00020 0.00002 -0.00015 -0.00012 1.81755 R19 2.45771 0.00007 -0.00002 0.00076 0.00074 2.45844 A1 1.90271 0.00001 -0.00001 0.00027 0.00026 1.90297 A2 1.88848 0.00002 0.00000 0.00018 0.00018 1.88866 A3 1.91766 -0.00001 0.00000 -0.00020 -0.00020 1.91745 A4 1.89595 0.00002 -0.00001 0.00003 0.00003 1.89597 A5 1.93725 -0.00001 0.00001 0.00003 0.00004 1.93730 A6 1.92092 -0.00003 0.00000 -0.00030 -0.00030 1.92062 A7 1.91659 -0.00001 -0.00001 -0.00017 -0.00019 1.91640 A8 1.98767 -0.00007 -0.00006 0.00013 0.00008 1.98775 A9 1.82588 0.00004 0.00001 0.00016 0.00016 1.82604 A10 1.92424 0.00003 -0.00001 0.00007 0.00006 1.92429 A11 1.88400 -0.00002 0.00004 -0.00033 -0.00028 1.88372 A12 1.92069 0.00004 0.00004 0.00012 0.00016 1.92084 A13 1.89930 0.00002 0.00002 0.00008 0.00010 1.89940 A14 1.88970 0.00006 0.00002 -0.00010 -0.00008 1.88962 A15 2.02782 -0.00016 -0.00003 -0.00032 -0.00035 2.02747 A16 1.87665 -0.00002 0.00001 0.00022 0.00023 1.87689 A17 1.88849 0.00008 -0.00001 0.00028 0.00027 1.88876 A18 1.87661 0.00003 -0.00001 -0.00013 -0.00013 1.87648 A19 1.94749 0.00000 -0.00002 0.00001 -0.00001 1.94748 A20 1.96713 0.00004 0.00001 0.00026 0.00027 1.96740 A21 1.91190 -0.00008 -0.00002 -0.00012 -0.00015 1.91175 A22 1.93782 0.00000 0.00002 0.00019 0.00021 1.93803 A23 1.84296 -0.00003 0.00002 -0.00055 -0.00053 1.84243 A24 1.84955 0.00007 0.00000 0.00016 0.00016 1.84971 A25 1.93217 -0.00001 0.00001 -0.00014 -0.00012 1.93205 A26 1.91286 0.00003 -0.00001 0.00028 0.00027 1.91313 A27 1.93478 0.00000 0.00000 -0.00009 -0.00008 1.93470 A28 1.89052 -0.00001 0.00000 0.00003 0.00003 1.89055 A29 1.89771 0.00000 -0.00001 -0.00004 -0.00005 1.89767 A30 1.89485 -0.00002 0.00000 -0.00005 -0.00005 1.89479 A31 1.88826 -0.00011 0.00014 -0.00056 -0.00042 1.88784 A32 1.76914 -0.00009 0.00011 -0.00057 -0.00045 1.76868 A33 1.96393 0.00000 -0.00003 0.00005 0.00002 1.96394 D1 -1.00714 0.00002 -0.00004 0.00424 0.00419 -1.00295 D2 1.16034 -0.00001 -0.00011 0.00429 0.00418 1.16452 D3 -3.02508 0.00003 -0.00009 0.00461 0.00452 -3.02056 D4 -3.11296 0.00002 -0.00004 0.00401 0.00397 -3.10900 D5 -0.94548 -0.00001 -0.00011 0.00406 0.00395 -0.94153 D6 1.15228 0.00003 -0.00009 0.00439 0.00430 1.15658 D7 1.07071 0.00001 -0.00004 0.00415 0.00410 1.07481 D8 -3.04499 -0.00001 -0.00011 0.00420 0.00409 -3.04091 D9 -0.94723 0.00002 -0.00009 0.00452 0.00443 -0.94280 D10 3.03280 0.00004 0.00027 0.00350 0.00376 3.03656 D11 0.99797 0.00002 0.00023 0.00324 0.00347 1.00145 D12 -1.11463 0.00005 0.00024 0.00371 0.00395 -1.11068 D13 -1.08703 0.00000 0.00020 0.00342 0.00362 -1.08341 D14 -3.12185 -0.00003 0.00016 0.00316 0.00333 -3.11853 D15 1.04873 0.00000 0.00017 0.00363 0.00380 1.05254 D16 0.98924 0.00001 0.00027 0.00313 0.00340 0.99264 D17 -1.04559 -0.00001 0.00023 0.00288 0.00311 -1.04248 D18 3.12500 0.00002 0.00024 0.00334 0.00359 3.12858 D19 2.90355 0.00001 -0.00008 0.00075 0.00067 2.90422 D20 0.86303 0.00001 -0.00009 0.00102 0.00093 0.86396 D21 -1.23770 -0.00003 -0.00013 0.00107 0.00095 -1.23676 D22 0.93523 -0.00003 0.00006 0.00052 0.00058 0.93581 D23 3.12951 0.00000 0.00007 0.00099 0.00106 3.13057 D24 -1.09917 0.00006 0.00005 0.00127 0.00132 -1.09784 D25 3.07666 -0.00005 0.00005 0.00063 0.00068 3.07734 D26 -1.01224 -0.00002 0.00006 0.00110 0.00116 -1.01109 D27 1.04226 0.00003 0.00004 0.00138 0.00142 1.04369 D28 -1.18433 -0.00002 0.00005 0.00096 0.00102 -1.18332 D29 1.00995 0.00001 0.00006 0.00143 0.00150 1.01144 D30 3.06445 0.00007 0.00005 0.00171 0.00176 3.06622 D31 1.01210 -0.00002 0.00000 -0.00021 -0.00021 1.01189 D32 -1.07221 -0.00002 0.00000 -0.00035 -0.00035 -1.07256 D33 3.11966 -0.00003 0.00001 -0.00041 -0.00041 3.11925 D34 -3.07159 0.00001 -0.00001 0.00016 0.00015 -3.07144 D35 1.12728 0.00001 -0.00001 0.00002 0.00001 1.12729 D36 -0.96404 0.00000 0.00000 -0.00004 -0.00005 -0.96408 D37 -1.07879 0.00002 0.00003 -0.00031 -0.00029 -1.07908 D38 3.12008 0.00001 0.00003 -0.00045 -0.00042 3.11965 D39 1.02876 0.00001 0.00003 -0.00051 -0.00048 1.02828 D40 1.57998 -0.00007 -0.00007 -0.00671 -0.00677 1.57321 D41 -0.51941 -0.00002 -0.00004 -0.00634 -0.00638 -0.52579 D42 -2.57654 -0.00003 -0.00007 -0.00637 -0.00644 -2.58298 D43 2.07076 0.00002 0.00015 0.00218 0.00233 2.07309 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.013369 0.001800 NO RMS Displacement 0.003527 0.001200 NO Predicted change in Energy=-1.225797D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.214779 2.048584 1.193573 2 6 0 -1.134478 1.466742 1.204356 3 1 0 -1.263815 1.024033 2.193034 4 1 0 -1.966402 2.142024 1.014270 5 6 0 -1.079131 0.396061 0.132770 6 1 0 -0.916406 0.857596 -0.843145 7 6 0 -0.029048 -0.681576 0.389334 8 1 0 -0.131943 -1.461090 -0.367870 9 1 0 -0.236015 -1.137284 1.361655 10 6 0 1.418758 -0.217745 0.400308 11 1 0 1.569638 0.607933 1.094238 12 6 0 2.391422 -1.344028 0.676132 13 1 0 2.283455 -2.136389 -0.064597 14 1 0 2.192573 -1.766065 1.660410 15 1 0 3.418142 -0.983187 0.654789 16 8 0 -2.383578 -0.181878 0.133280 17 8 0 -2.520593 -0.971612 -1.046844 18 1 0 -2.669645 -1.845345 -0.673420 19 8 0 1.773483 0.306567 -0.915521 20 8 0 1.543373 1.582556 -1.022185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088349 0.000000 3 H 1.774571 1.090965 0.000000 4 H 1.763254 1.088225 1.770033 0.000000 5 C 2.145517 1.515822 2.161746 2.147714 0.000000 6 H 2.461494 2.147295 3.060519 2.490429 1.091744 7 C 2.852205 2.549805 2.772559 3.480890 1.526369 8 H 3.842236 3.471192 3.743688 4.272935 2.144018 9 H 3.190370 2.759154 2.533546 3.724080 2.138259 10 C 2.904129 3.162754 3.457178 4.171902 2.586076 11 H 2.295536 2.839353 3.067401 3.855309 2.825825 12 C 4.309274 4.539981 4.611883 5.590843 3.920190 13 H 5.033703 5.125921 5.260066 6.126177 4.214172 14 H 4.534846 4.661362 4.473807 5.743494 4.208624 15 H 4.762356 5.199089 5.321264 6.236143 4.732895 16 O 3.286773 2.329250 2.636415 2.520060 1.426743 17 O 4.411103 3.596496 4.007356 3.774923 2.310807 18 H 4.967365 4.105204 4.292581 4.386565 2.864189 19 O 3.381728 3.781022 4.404889 4.591267 3.040449 20 O 2.866681 3.484506 4.304635 4.096177 3.101487 6 7 8 9 10 6 H 0.000000 7 C 2.162281 0.000000 8 H 2.493506 1.091598 0.000000 9 H 3.050184 1.093579 1.762651 0.000000 10 C 2.855789 1.520330 2.130887 2.123208 0.000000 11 H 3.161677 2.171524 3.051883 2.525406 1.089058 12 C 4.254066 2.525821 2.733316 2.723253 1.513495 13 H 4.450752 2.769513 2.526292 3.062701 2.155233 14 H 4.776728 2.779811 3.100049 2.526392 2.141013 15 H 4.941719 3.470526 3.725228 3.725086 2.155967 16 O 2.046096 2.420553 2.637687 2.652119 3.811870 17 O 2.441498 2.890419 2.531055 3.323795 4.263924 18 H 3.226228 3.075152 2.584752 3.250452 4.529571 19 O 2.746702 2.434787 2.656159 3.362784 1.460185 20 O 2.570629 3.096964 3.535335 4.030687 2.297847 11 12 13 14 15 11 H 0.000000 12 C 2.158771 0.000000 13 H 3.063288 1.090033 0.000000 14 H 2.518822 1.089247 1.766650 0.000000 15 H 2.478254 1.088493 1.770566 1.768104 0.000000 16 O 4.144293 4.944280 5.063642 5.077690 5.879968 17 O 4.879465 5.218738 5.039880 5.493115 6.177722 18 H 5.207178 5.261844 4.998857 5.393905 6.290358 19 O 2.042427 2.374800 2.636698 3.332696 2.614238 20 O 2.330198 3.488318 3.910914 4.339474 3.593054 16 17 18 19 20 16 O 0.000000 17 O 1.426585 0.000000 18 H 1.870754 0.961806 0.000000 19 O 4.315057 4.482195 4.942744 0.000000 20 O 4.457496 4.800021 5.442579 1.300952 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.175730 2.024067 1.199805 2 6 0 -1.098601 1.447314 1.212800 3 1 0 -1.221559 0.994916 2.197900 4 1 0 -1.928334 2.129224 1.037370 5 6 0 -1.059012 0.387721 0.129559 6 1 0 -0.902445 0.858622 -0.842884 7 6 0 -0.012829 -0.698442 0.365253 8 1 0 -0.126982 -1.469322 -0.399142 9 1 0 -0.213634 -1.163230 1.334564 10 6 0 1.437641 -0.242886 0.367987 11 1 0 1.599469 0.574554 1.069165 12 6 0 2.406303 -1.377462 0.623130 13 1 0 2.287154 -2.161333 -0.124882 14 1 0 2.213915 -1.808752 1.604677 15 1 0 3.434832 -1.022183 0.596281 16 8 0 -2.366679 -0.182862 0.135809 17 8 0 -2.518813 -0.959300 -1.051264 18 1 0 -2.669483 -1.836080 -0.685713 19 8 0 1.783495 0.293301 -0.945416 20 8 0 1.559721 1.571617 -1.036567 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2162128 0.9519763 0.8706131 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 497.8232642108 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 = 497.8110537439 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.89D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r017.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000513 -0.000502 -0.000066 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -497.864627345 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000065659 -0.000025912 0.000015617 2 6 0.000022214 0.000015551 0.000004782 3 1 0.000014821 0.000018875 -0.000009947 4 1 0.000021088 -0.000020084 0.000004080 5 6 -0.000019605 -0.000052353 -0.000005175 6 1 -0.000010115 0.000008413 0.000011837 7 6 0.000042205 -0.000006204 -0.000031225 8 1 -0.000014808 0.000038027 0.000048292 9 1 0.000002907 0.000009432 -0.000019537 10 6 -0.000076408 0.000035281 -0.000010424 11 1 0.000002814 -0.000007940 0.000015769 12 6 0.000008839 0.000021432 -0.000030947 13 1 -0.000002552 0.000011541 0.000019354 14 1 -0.000002132 0.000024117 -0.000038564 15 1 -0.000026492 -0.000016288 0.000003044 16 8 0.000013642 0.000038393 0.000078106 17 8 -0.000004523 -0.000159348 -0.000027449 18 1 0.000018493 0.000137529 -0.000041179 19 8 -0.000000815 0.000254566 -0.000015421 20 8 0.000076086 -0.000325028 0.000028986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325028 RMS 0.000066210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334610 RMS 0.000047486 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= -8.89D-07 DEPred=-1.23D-06 R= 7.26D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 9.9986D-01 6.1925D-02 Trust test= 7.26D-01 RLast= 2.06D-02 DXMaxT set to 5.95D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00221 0.00322 0.00414 0.00457 0.00509 Eigenvalues --- 0.00693 0.01200 0.03214 0.04018 0.04281 Eigenvalues --- 0.04835 0.05097 0.05371 0.05600 0.05638 Eigenvalues --- 0.05751 0.05771 0.07725 0.08004 0.08870 Eigenvalues --- 0.12661 0.15732 0.15812 0.16000 0.16003 Eigenvalues --- 0.16062 0.16132 0.16255 0.16845 0.17759 Eigenvalues --- 0.19358 0.20055 0.24487 0.25157 0.27893 Eigenvalues --- 0.28997 0.29766 0.31231 0.32634 0.33800 Eigenvalues --- 0.34079 0.34149 0.34170 0.34235 0.34295 Eigenvalues --- 0.34315 0.34377 0.34507 0.35084 0.35923 Eigenvalues --- 0.38964 0.43038 0.53658 0.65262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.30603495D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74343 0.27761 -0.06344 0.00885 0.03355 Iteration 1 RMS(Cart)= 0.00244829 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000295 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 2.05668 -0.00007 -0.00006 -0.00009 -0.00015 2.05654 R2 2.06162 -0.00002 -0.00004 -0.00002 -0.00006 2.06156 R3 2.05645 -0.00003 -0.00006 -0.00002 -0.00008 2.05637 R4 2.86449 0.00000 -0.00003 -0.00001 -0.00004 2.86445 R5 2.06310 -0.00001 -0.00006 0.00005 -0.00001 2.06309 R6 2.88442 -0.00003 0.00000 -0.00018 -0.00018 2.88424 R7 2.69615 -0.00003 -0.00027 0.00026 -0.00002 2.69614 R8 2.06282 -0.00006 -0.00006 -0.00011 -0.00018 2.06265 R9 2.06656 -0.00002 -0.00006 -0.00001 -0.00006 2.06650 R10 2.87301 -0.00002 -0.00005 -0.00013 -0.00018 2.87283 R11 2.05802 0.00000 -0.00006 0.00006 0.00000 2.05802 R12 2.86009 -0.00005 -0.00017 0.00007 -0.00010 2.85999 R13 2.75935 -0.00002 0.00009 -0.00014 -0.00005 2.75930 R14 2.05986 -0.00002 -0.00005 -0.00001 -0.00006 2.05981 R15 2.05838 -0.00004 -0.00004 -0.00007 -0.00011 2.05827 R16 2.05695 -0.00003 -0.00005 -0.00003 -0.00008 2.05687 R17 2.69585 0.00007 0.00026 0.00005 0.00031 2.69616 R18 1.81755 -0.00014 -0.00011 -0.00014 -0.00025 1.81730 R19 2.45844 -0.00033 -0.00018 -0.00021 -0.00040 2.45805 A1 1.90297 -0.00002 -0.00007 -0.00005 -0.00012 1.90286 A2 1.88866 -0.00001 -0.00006 0.00003 -0.00003 1.88863 A3 1.91745 0.00003 0.00008 0.00002 0.00011 1.91756 A4 1.89597 0.00000 0.00004 -0.00002 0.00003 1.89600 A5 1.93730 0.00002 -0.00010 0.00016 0.00006 1.93736 A6 1.92062 -0.00001 0.00010 -0.00015 -0.00005 1.92057 A7 1.91640 0.00000 0.00002 -0.00008 -0.00005 1.91635 A8 1.98775 0.00001 0.00008 -0.00016 -0.00009 1.98766 A9 1.82604 0.00000 -0.00002 0.00002 0.00000 1.82604 A10 1.92429 0.00001 0.00005 0.00010 0.00015 1.92444 A11 1.88372 0.00000 -0.00007 0.00006 -0.00001 1.88371 A12 1.92084 -0.00001 -0.00007 0.00007 0.00000 1.92084 A13 1.89940 -0.00003 -0.00009 0.00006 -0.00003 1.89937 A14 1.88962 -0.00005 -0.00002 -0.00015 -0.00017 1.88946 A15 2.02747 0.00012 0.00009 0.00006 0.00016 2.02763 A16 1.87689 0.00001 -0.00010 0.00002 -0.00008 1.87681 A17 1.88876 -0.00003 0.00004 0.00015 0.00018 1.88894 A18 1.87648 -0.00003 0.00007 -0.00015 -0.00008 1.87640 A19 1.94748 0.00000 0.00010 0.00004 0.00014 1.94762 A20 1.96740 -0.00004 -0.00007 -0.00008 -0.00015 1.96725 A21 1.91175 0.00009 0.00008 0.00009 0.00017 1.91191 A22 1.93803 0.00002 -0.00010 0.00014 0.00004 1.93807 A23 1.84243 0.00001 0.00001 0.00014 0.00015 1.84257 A24 1.84971 -0.00008 -0.00002 -0.00032 -0.00034 1.84937 A25 1.93205 0.00000 -0.00003 0.00005 0.00002 1.93206 A26 1.91313 -0.00002 -0.00006 -0.00004 -0.00010 1.91304 A27 1.93470 0.00001 0.00001 0.00007 0.00008 1.93478 A28 1.89055 0.00000 0.00000 -0.00003 -0.00003 1.89051 A29 1.89767 0.00000 0.00006 -0.00002 0.00003 1.89770 A30 1.89479 0.00000 0.00003 -0.00003 0.00000 1.89479 A31 1.88784 -0.00006 -0.00035 0.00000 -0.00035 1.88749 A32 1.76868 -0.00003 -0.00031 -0.00006 -0.00037 1.76831 A33 1.96394 0.00001 0.00006 -0.00012 -0.00006 1.96388 D1 -1.00295 0.00000 -0.00150 0.00192 0.00042 -1.00253 D2 1.16452 0.00001 -0.00136 0.00187 0.00050 1.16502 D3 -3.02056 0.00000 -0.00142 0.00187 0.00046 -3.02011 D4 -3.10900 0.00000 -0.00140 0.00186 0.00046 -3.10854 D5 -0.94153 0.00001 -0.00127 0.00181 0.00054 -0.94099 D6 1.15658 0.00000 -0.00132 0.00181 0.00049 1.15707 D7 1.07481 -0.00001 -0.00146 0.00188 0.00042 1.07523 D8 -3.04091 0.00001 -0.00132 0.00183 0.00050 -3.04040 D9 -0.94280 0.00000 -0.00138 0.00183 0.00045 -0.94234 D10 3.03656 -0.00003 -0.00191 -0.00025 -0.00216 3.03440 D11 1.00145 0.00000 -0.00173 -0.00023 -0.00196 0.99949 D12 -1.11068 -0.00001 -0.00187 0.00004 -0.00183 -1.11251 D13 -1.08341 -0.00002 -0.00179 -0.00039 -0.00218 -1.08559 D14 -3.11853 0.00001 -0.00161 -0.00037 -0.00198 -3.12051 D15 1.05254 0.00000 -0.00175 -0.00011 -0.00185 1.05068 D16 0.99264 -0.00002 -0.00189 -0.00021 -0.00210 0.99053 D17 -1.04248 0.00000 -0.00171 -0.00019 -0.00190 -1.04438 D18 3.12858 0.00000 -0.00185 0.00008 -0.00178 3.12681 D19 2.90422 0.00000 -0.00025 0.00008 -0.00018 2.90404 D20 0.86396 0.00000 -0.00024 0.00013 -0.00011 0.86385 D21 -1.23676 0.00000 -0.00021 -0.00007 -0.00028 -1.23704 D22 0.93581 0.00000 -0.00055 -0.00164 -0.00219 0.93362 D23 3.13057 0.00000 -0.00065 -0.00149 -0.00214 3.12843 D24 -1.09784 -0.00007 -0.00067 -0.00189 -0.00255 -1.10040 D25 3.07734 0.00002 -0.00058 -0.00140 -0.00197 3.07537 D26 -1.01109 0.00002 -0.00068 -0.00125 -0.00193 -1.01301 D27 1.04369 -0.00005 -0.00070 -0.00164 -0.00234 1.04135 D28 -1.18332 0.00001 -0.00064 -0.00137 -0.00201 -1.18533 D29 1.01144 0.00000 -0.00074 -0.00122 -0.00197 1.00948 D30 3.06622 -0.00006 -0.00076 -0.00162 -0.00238 3.06384 D31 1.01189 0.00001 -0.00002 -0.00037 -0.00039 1.01150 D32 -1.07256 0.00002 0.00005 -0.00034 -0.00029 -1.07286 D33 3.11925 0.00002 0.00004 -0.00032 -0.00028 3.11897 D34 -3.07144 0.00000 -0.00001 -0.00028 -0.00029 -3.07173 D35 1.12729 0.00000 0.00005 -0.00025 -0.00019 1.12710 D36 -0.96408 0.00000 0.00005 -0.00023 -0.00018 -0.96426 D37 -1.07908 -0.00003 -0.00006 -0.00023 -0.00028 -1.07936 D38 3.11965 -0.00002 0.00000 -0.00019 -0.00019 3.11946 D39 1.02828 -0.00002 0.00000 -0.00018 -0.00018 1.02810 D40 1.57321 0.00004 0.00260 -0.00183 0.00077 1.57397 D41 -0.52579 -0.00001 0.00243 -0.00200 0.00043 -0.52536 D42 -2.58298 0.00000 0.00255 -0.00207 0.00048 -2.58250 D43 2.07309 0.00001 0.00410 -0.00066 0.00344 2.07653 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.009909 0.001800 NO RMS Displacement 0.002448 0.001200 NO Predicted change in Energy=-4.092435D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.216049 2.048194 1.196441 2 6 0 -1.135238 1.465673 1.206373 3 1 0 -1.264283 1.021746 2.194507 4 1 0 -1.967602 2.140549 1.017017 5 6 0 -1.079077 0.396347 0.133504 6 1 0 -0.916189 0.859200 -0.841757 7 6 0 -0.028761 -0.681118 0.389274 8 1 0 -0.132457 -1.460786 -0.367528 9 1 0 -0.234947 -1.136544 1.361856 10 6 0 1.418998 -0.217425 0.399054 11 1 0 1.570194 0.609740 1.091143 12 6 0 2.391393 -1.343320 0.677121 13 1 0 2.282895 -2.137375 -0.061668 14 1 0 2.192686 -1.762948 1.662392 15 1 0 3.418200 -0.982922 0.654634 16 8 0 -2.383297 -0.182081 0.132802 17 8 0 -2.519191 -0.970187 -1.048735 18 1 0 -2.671131 -1.843761 -0.676446 19 8 0 1.773959 0.303592 -0.917991 20 8 0 1.544908 1.579324 -1.027428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088273 0.000000 3 H 1.774408 1.090932 0.000000 4 H 1.763139 1.088184 1.769989 0.000000 5 C 2.145518 1.515803 2.161748 2.147630 0.000000 6 H 2.461332 2.147237 3.060471 2.490455 1.091741 7 C 2.852321 2.549637 2.772205 3.480656 1.526274 8 H 3.842645 3.470863 3.742728 4.272509 2.143843 9 H 3.189086 2.757940 2.532006 3.722949 2.138027 10 C 2.905552 3.163653 3.458206 4.172647 2.586042 11 H 2.295844 2.839940 3.069433 3.855499 2.825110 12 C 4.309386 4.539567 4.610852 5.590502 3.919965 13 H 5.034535 5.125769 5.258596 6.126248 4.214344 14 H 4.532540 4.659080 4.470828 5.741237 4.207670 15 H 4.763296 5.199407 5.321236 6.236526 4.732807 16 O 3.286703 2.329227 2.636668 2.519772 1.426734 17 O 4.410884 3.596422 4.007644 3.774687 2.310635 18 H 4.968143 4.105645 4.293334 4.386057 2.865089 19 O 3.387416 3.785073 4.408435 4.595427 3.042049 20 O 2.875135 3.490840 4.310836 4.102737 3.103626 6 7 8 9 10 6 H 0.000000 7 C 2.162300 0.000000 8 H 2.494286 1.091505 0.000000 9 H 3.050081 1.093545 1.762500 0.000000 10 C 2.855141 1.520235 2.130870 2.123041 0.000000 11 H 3.159182 2.171542 3.051855 2.526129 1.089059 12 C 4.254196 2.525572 2.734028 2.722000 1.513444 13 H 4.452206 2.769077 2.526905 3.060655 2.155177 14 H 4.776142 2.779571 3.101317 2.525096 2.140855 15 H 4.941612 3.470309 3.725633 3.724144 2.155949 16 O 2.046078 2.420466 2.636607 2.652731 3.811770 17 O 2.441129 2.890272 2.530064 3.325115 4.262872 18 H 3.226941 3.077274 2.585916 3.254200 4.531095 19 O 2.747983 2.434830 2.655271 3.362648 1.460159 20 O 2.571002 3.097269 3.534301 4.031439 2.297609 11 12 13 14 15 11 H 0.000000 12 C 2.158755 0.000000 13 H 3.063259 1.090002 0.000000 14 H 2.518625 1.089189 1.766555 0.000000 15 H 2.478354 1.088451 1.770528 1.768022 0.000000 16 O 4.144332 4.943928 5.063036 5.077244 5.879713 17 O 4.878352 5.218394 5.039509 5.493675 6.176912 18 H 5.208923 5.264193 5.000653 5.397537 6.292279 19 O 2.042514 2.374431 2.636403 3.332312 2.613771 20 O 2.330037 3.487674 3.910392 4.338840 3.592167 16 17 18 19 20 16 O 0.000000 17 O 1.426748 0.000000 18 H 1.870538 0.961674 0.000000 19 O 4.315417 4.480038 4.942499 0.000000 20 O 4.458640 4.797640 5.442029 1.300743 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.178980 2.023784 1.203732 2 6 0 -1.101057 1.445875 1.215296 3 1 0 -1.224003 0.992037 2.199698 4 1 0 -1.931492 2.126971 1.040284 5 6 0 -1.059549 0.387848 0.130625 6 1 0 -0.902555 0.860301 -0.840993 7 6 0 -0.012695 -0.697629 0.365882 8 1 0 -0.126852 -1.468596 -0.398292 9 1 0 -0.212969 -1.162407 1.335269 10 6 0 1.437478 -0.241441 0.368239 11 1 0 1.598829 0.577472 1.067808 12 6 0 2.406354 -1.375188 0.625940 13 1 0 2.287474 -2.160710 -0.120336 14 1 0 2.213852 -1.804345 1.608335 15 1 0 3.434787 -1.019800 0.598529 16 8 0 -2.366707 -0.183895 0.134891 17 8 0 -2.516711 -0.958580 -1.053794 18 1 0 -2.670007 -1.835312 -0.689573 19 8 0 1.783935 0.291861 -0.946151 20 8 0 1.560574 1.569842 -1.039990 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2154873 0.9513117 0.8710683 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 497.8026671493 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 = 497.7904604866 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.89D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r017.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000170 0.000200 -0.000138 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -497.864627691 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000006249 0.000004172 -0.000004408 2 6 -0.000000797 -0.000000006 -0.000004599 3 1 0.000006123 0.000007579 0.000005081 4 1 0.000003604 0.000003929 0.000003037 5 6 -0.000030499 -0.000027160 -0.000013913 6 1 -0.000004743 0.000006739 0.000003436 7 6 0.000008066 0.000007960 0.000016051 8 1 0.000002244 0.000003474 0.000003763 9 1 -0.000002337 -0.000009420 -0.000001629 10 6 -0.000017104 -0.000015236 -0.000037025 11 1 0.000004176 0.000000881 0.000002689 12 6 0.000004314 0.000000838 0.000007226 13 1 -0.000003970 0.000000487 0.000001832 14 1 0.000002456 0.000000024 -0.000001999 15 1 -0.000003551 -0.000003895 -0.000001585 16 8 0.000028753 0.000019929 0.000007572 17 8 -0.000006083 -0.000024334 -0.000000090 18 1 0.000003470 0.000013731 -0.000010728 19 8 -0.000011683 0.000126447 0.000018329 20 8 0.000011311 -0.000116139 0.000006961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126447 RMS 0.000024871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115971 RMS 0.000013998 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= -3.45D-07 DEPred=-4.09D-07 R= 8.44D-01 Trust test= 8.44D-01 RLast= 9.72D-03 DXMaxT set to 5.95D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00349 0.00447 0.00488 0.00525 Eigenvalues --- 0.00721 0.01201 0.03240 0.04053 0.04277 Eigenvalues --- 0.04846 0.05097 0.05484 0.05606 0.05655 Eigenvalues --- 0.05755 0.05770 0.07642 0.08016 0.08882 Eigenvalues --- 0.12652 0.15712 0.15907 0.16000 0.16062 Eigenvalues --- 0.16082 0.16117 0.16411 0.16754 0.17618 Eigenvalues --- 0.19334 0.19985 0.24783 0.25131 0.28044 Eigenvalues --- 0.29017 0.29882 0.31275 0.32872 0.33806 Eigenvalues --- 0.34061 0.34151 0.34169 0.34215 0.34247 Eigenvalues --- 0.34314 0.34407 0.34447 0.35357 0.36571 Eigenvalues --- 0.39323 0.44146 0.52523 0.59603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.46934012D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94122 0.13776 -0.09564 0.00699 0.00966 Iteration 1 RMS(Cart)= 0.00110318 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05654 0.00001 0.00000 -0.00002 -0.00002 2.05652 R2 2.06156 0.00000 -0.00001 0.00001 -0.00001 2.06156 R3 2.05637 0.00000 -0.00001 0.00000 -0.00001 2.05636 R4 2.86445 0.00001 -0.00001 0.00004 0.00002 2.86448 R5 2.06309 0.00000 0.00000 -0.00001 -0.00002 2.06308 R6 2.88424 0.00000 -0.00002 -0.00001 -0.00003 2.88420 R7 2.69614 -0.00003 0.00002 -0.00002 0.00000 2.69614 R8 2.06265 -0.00001 -0.00002 -0.00003 -0.00004 2.06260 R9 2.06650 0.00000 -0.00001 0.00001 0.00000 2.06650 R10 2.87283 -0.00001 -0.00002 -0.00002 -0.00003 2.87279 R11 2.05802 0.00000 -0.00002 0.00003 0.00001 2.05803 R12 2.85999 0.00000 0.00002 -0.00004 -0.00002 2.85997 R13 2.75930 -0.00002 0.00000 -0.00006 -0.00007 2.75923 R14 2.05981 0.00000 -0.00001 -0.00001 -0.00002 2.05979 R15 2.05827 0.00000 -0.00001 -0.00002 -0.00003 2.05824 R16 2.05687 0.00000 -0.00001 -0.00002 -0.00002 2.05685 R17 2.69616 0.00002 0.00002 0.00001 0.00003 2.69619 R18 1.81730 -0.00002 -0.00002 -0.00005 -0.00007 1.81723 R19 2.45805 -0.00012 0.00003 -0.00023 -0.00020 2.45785 A1 1.90286 0.00000 0.00001 -0.00003 -0.00002 1.90284 A2 1.88863 0.00000 0.00000 -0.00003 -0.00003 1.88860 A3 1.91756 -0.00001 -0.00001 -0.00007 -0.00008 1.91748 A4 1.89600 -0.00001 0.00001 -0.00001 0.00000 1.89600 A5 1.93736 0.00001 -0.00001 0.00015 0.00014 1.93750 A6 1.92057 0.00001 0.00000 -0.00001 -0.00002 1.92056 A7 1.91635 -0.00001 -0.00004 -0.00007 -0.00010 1.91625 A8 1.98766 -0.00001 0.00000 0.00001 0.00001 1.98767 A9 1.82604 0.00002 0.00003 0.00006 0.00009 1.82614 A10 1.92444 0.00001 -0.00001 0.00011 0.00010 1.92453 A11 1.88371 0.00000 -0.00002 -0.00003 -0.00005 1.88365 A12 1.92084 -0.00001 0.00003 -0.00008 -0.00005 1.92079 A13 1.89937 0.00000 -0.00001 0.00001 0.00001 1.89937 A14 1.88946 0.00001 0.00001 -0.00005 -0.00003 1.88942 A15 2.02763 -0.00001 -0.00005 0.00016 0.00011 2.02774 A16 1.87681 0.00000 0.00001 -0.00006 -0.00005 1.87676 A17 1.88894 0.00001 0.00003 -0.00002 0.00001 1.88895 A18 1.87640 0.00000 0.00000 -0.00006 -0.00006 1.87634 A19 1.94762 0.00000 -0.00001 0.00000 -0.00001 1.94761 A20 1.96725 0.00000 0.00004 -0.00010 -0.00006 1.96719 A21 1.91191 0.00000 -0.00004 0.00027 0.00023 1.91214 A22 1.93807 0.00000 0.00002 -0.00007 -0.00005 1.93802 A23 1.84257 -0.00001 -0.00008 0.00008 0.00001 1.84258 A24 1.84937 0.00001 0.00006 -0.00017 -0.00010 1.84927 A25 1.93206 0.00000 -0.00001 -0.00002 -0.00003 1.93203 A26 1.91304 0.00000 0.00003 -0.00003 0.00000 1.91303 A27 1.93478 0.00000 0.00000 0.00003 0.00003 1.93481 A28 1.89051 0.00000 0.00000 0.00000 0.00000 1.89051 A29 1.89770 0.00000 -0.00001 0.00001 0.00001 1.89771 A30 1.89479 0.00000 -0.00001 0.00001 0.00000 1.89479 A31 1.88749 0.00000 -0.00004 0.00001 -0.00003 1.88745 A32 1.76831 0.00001 -0.00003 0.00008 0.00004 1.76835 A33 1.96388 0.00000 0.00004 -0.00007 -0.00002 1.96386 D1 -1.00253 0.00000 0.00016 0.00095 0.00112 -1.00141 D2 1.16502 0.00000 0.00012 0.00105 0.00117 1.16619 D3 -3.02011 0.00000 0.00019 0.00099 0.00118 -3.01893 D4 -3.10854 0.00000 0.00016 0.00094 0.00110 -3.10744 D5 -0.94099 0.00000 0.00012 0.00104 0.00115 -0.93983 D6 1.15707 0.00000 0.00018 0.00098 0.00116 1.15823 D7 1.07523 0.00000 0.00016 0.00086 0.00102 1.07625 D8 -3.04040 0.00000 0.00012 0.00096 0.00108 -3.03932 D9 -0.94234 0.00000 0.00018 0.00090 0.00108 -0.94126 D10 3.03440 0.00001 0.00033 0.00109 0.00142 3.03582 D11 0.99949 0.00001 0.00032 0.00118 0.00150 1.00098 D12 -1.11251 0.00001 0.00033 0.00119 0.00152 -1.11099 D13 -1.08559 0.00000 0.00028 0.00109 0.00137 -1.08422 D14 -3.12051 0.00000 0.00026 0.00119 0.00144 -3.11906 D15 1.05068 0.00000 0.00027 0.00119 0.00147 1.05215 D16 0.99053 0.00000 0.00027 0.00106 0.00133 0.99187 D17 -1.04438 0.00000 0.00025 0.00116 0.00141 -1.04298 D18 3.12681 0.00000 0.00027 0.00116 0.00143 3.12824 D19 2.90404 0.00000 -0.00001 0.00011 0.00011 2.90415 D20 0.86385 0.00000 0.00003 0.00017 0.00020 0.86405 D21 -1.23704 0.00000 0.00003 0.00011 0.00015 -1.23689 D22 0.93362 0.00001 0.00020 -0.00003 0.00018 0.93380 D23 3.12843 0.00000 0.00025 -0.00020 0.00005 3.12848 D24 -1.10040 0.00001 0.00033 -0.00029 0.00004 -1.10036 D25 3.07537 0.00000 0.00018 0.00009 0.00027 3.07564 D26 -1.01301 0.00000 0.00023 -0.00009 0.00014 -1.01287 D27 1.04135 0.00001 0.00031 -0.00018 0.00013 1.04148 D28 -1.18533 0.00000 0.00021 -0.00002 0.00019 -1.18514 D29 1.00948 0.00000 0.00026 -0.00020 0.00006 1.00954 D30 3.06384 0.00001 0.00034 -0.00029 0.00005 3.06389 D31 1.01150 0.00000 -0.00001 -0.00022 -0.00024 1.01127 D32 -1.07286 0.00000 -0.00002 -0.00019 -0.00021 -1.07307 D33 3.11897 0.00000 -0.00003 -0.00020 -0.00023 3.11874 D34 -3.07173 0.00000 0.00002 -0.00036 -0.00034 -3.07207 D35 1.12710 0.00000 0.00002 -0.00033 -0.00031 1.12678 D36 -0.96426 0.00000 0.00001 -0.00034 -0.00033 -0.96459 D37 -1.07936 -0.00001 -0.00002 -0.00039 -0.00042 -1.07978 D38 3.11946 0.00000 -0.00003 -0.00036 -0.00039 3.11907 D39 1.02810 -0.00001 -0.00004 -0.00037 -0.00041 1.02770 D40 1.57397 -0.00001 -0.00052 -0.00068 -0.00120 1.57278 D41 -0.52536 -0.00001 -0.00044 -0.00087 -0.00131 -0.52666 D42 -2.58250 -0.00001 -0.00045 -0.00075 -0.00120 -2.58370 D43 2.07653 0.00000 -0.00008 -0.00076 -0.00084 2.07569 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004306 0.001800 NO RMS Displacement 0.001103 0.001200 YES Predicted change in Energy=-8.027918D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.215926 2.049114 1.194183 2 6 0 -1.134672 1.465946 1.205689 3 1 0 -1.262004 1.022435 2.194227 4 1 0 -1.967762 2.140155 1.017184 5 6 0 -1.079200 0.396250 0.133137 6 1 0 -0.916904 0.858868 -0.842325 7 6 0 -0.028820 -0.681189 0.388642 8 1 0 -0.132060 -1.460369 -0.368692 9 1 0 -0.235409 -1.137313 1.360810 10 6 0 1.418881 -0.217396 0.399490 11 1 0 1.569688 0.609165 1.092393 12 6 0 2.391151 -1.343479 0.677169 13 1 0 2.282850 -2.137045 -0.062162 14 1 0 2.192095 -1.763728 1.662088 15 1 0 3.417973 -0.983126 0.655260 16 8 0 -2.383423 -0.182175 0.133282 17 8 0 -2.519832 -0.970754 -1.047898 18 1 0 -2.670812 -1.844302 -0.675252 19 8 0 1.774755 0.304702 -0.916842 20 8 0 1.544443 1.580137 -1.025817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088261 0.000000 3 H 1.774384 1.090928 0.000000 4 H 1.763107 1.088177 1.769978 0.000000 5 C 2.145465 1.515815 2.161856 2.147623 0.000000 6 H 2.460777 2.147167 3.060473 2.490737 1.091733 7 C 2.852799 2.549640 2.771862 3.480595 1.526256 8 H 3.842667 3.470912 3.742946 4.272496 2.143814 9 H 3.190841 2.758568 2.532389 3.723026 2.137985 10 C 2.905374 3.162946 3.456213 4.172402 2.586100 11 H 2.296134 2.839097 3.066482 3.855273 2.825263 12 C 4.309738 4.539122 4.609182 5.590298 3.919944 13 H 5.034503 5.125276 5.257338 6.125939 4.214156 14 H 4.533792 4.659021 4.469528 5.741133 4.207680 15 H 4.763417 5.198798 5.319105 6.236346 4.732848 16 O 3.286671 2.329321 2.637453 2.519379 1.426735 17 O 4.410727 3.596502 4.008280 3.774533 2.310620 18 H 4.967891 4.105533 4.293813 4.385717 2.864750 19 O 3.385588 3.783964 4.406336 4.595190 3.042350 20 O 2.871800 3.488598 4.307652 4.101591 3.102944 6 7 8 9 10 6 H 0.000000 7 C 2.162348 0.000000 8 H 2.493826 1.091483 0.000000 9 H 3.050078 1.093545 1.762448 0.000000 10 C 2.855931 1.520217 2.130846 2.122984 0.000000 11 H 3.160478 2.171522 3.051833 2.525987 1.089064 12 C 4.254694 2.525497 2.733877 2.721890 1.513432 13 H 4.452256 2.768855 2.526587 3.060382 2.155138 14 H 4.776607 2.779572 3.101257 2.525062 2.140831 15 H 4.942354 3.470249 3.725449 3.724080 2.155952 16 O 2.046034 2.420409 2.637119 2.651996 3.811775 17 O 2.441138 2.890093 2.530316 3.323884 4.263325 18 H 3.226644 3.076495 2.585855 3.252164 4.530727 19 O 2.749123 2.434984 2.655539 3.362717 1.460124 20 O 2.571406 3.096683 3.533717 4.030930 2.297475 11 12 13 14 15 11 H 0.000000 12 C 2.158711 0.000000 13 H 3.063212 1.089994 0.000000 14 H 2.518445 1.089173 1.766533 0.000000 15 H 2.478434 1.088438 1.770516 1.767999 0.000000 16 O 4.144056 4.943784 5.062986 5.076803 5.879641 17 O 4.878643 5.218480 5.039610 5.493186 6.177251 18 H 5.208253 5.263395 5.000035 5.396065 6.291676 19 O 2.042492 2.374303 2.636431 3.332185 2.613459 20 O 2.330287 3.487780 3.910412 4.338862 3.592555 16 17 18 19 20 16 O 0.000000 17 O 1.426763 0.000000 18 H 1.870557 0.961637 0.000000 19 O 4.316278 4.481901 4.943647 0.000000 20 O 4.458406 4.798527 5.442247 1.300636 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.178052 2.024623 1.201271 2 6 0 -1.099840 1.446312 1.214532 3 1 0 -1.221034 0.992878 2.199334 4 1 0 -1.930830 2.126980 1.040531 5 6 0 -1.059506 0.387939 0.130136 6 1 0 -0.903132 0.860150 -0.841689 7 6 0 -0.012862 -0.697819 0.364917 8 1 0 -0.126914 -1.468236 -0.399795 9 1 0 -0.213519 -1.163263 1.333905 10 6 0 1.437394 -0.241958 0.368118 11 1 0 1.598711 0.576274 1.068498 12 6 0 2.405857 -1.376176 0.625231 13 1 0 2.286822 -2.161145 -0.121589 14 1 0 2.213039 -1.805925 1.607287 15 1 0 3.434407 -1.021133 0.598237 16 8 0 -2.366823 -0.183433 0.135449 17 8 0 -2.517762 -0.958509 -1.052881 18 1 0 -2.670286 -1.835192 -0.688315 19 8 0 1.784709 0.292356 -0.945594 20 8 0 1.560442 1.570110 -1.038884 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2160237 0.9514668 0.8708729 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 497.8160581973 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 = 497.8038497123 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.89D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r017.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000082 -0.000059 0.000106 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -497.864627783 A.U. after 12 cycles NFock= 12 Conv=0.68D-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 0.000005467 0.000003409 0.000001201 2 6 -0.000002898 -0.000000593 -0.000002461 3 1 0.000000339 0.000000199 0.000005621 4 1 -0.000002727 0.000004656 0.000000296 5 6 -0.000038430 -0.000005194 0.000003497 6 1 0.000005809 0.000003264 -0.000002615 7 6 0.000013712 0.000011630 0.000003264 8 1 0.000001242 -0.000009733 -0.000006326 9 1 -0.000003218 -0.000001369 0.000002864 10 6 0.000005526 -0.000021253 -0.000007676 11 1 -0.000000243 0.000001013 0.000001919 12 6 0.000000278 -0.000005727 0.000005948 13 1 -0.000000379 -0.000005129 -0.000001849 14 1 0.000001286 -0.000004476 0.000006714 15 1 0.000003046 0.000000516 -0.000001325 16 8 0.000027822 0.000009968 -0.000003016 17 8 -0.000002042 0.000015583 -0.000006614 18 1 -0.000005007 -0.000020300 0.000005626 19 8 -0.000013786 0.000037412 0.000011121 20 8 0.000004202 -0.000013875 -0.000016188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038430 RMS 0.000010588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040982 RMS 0.000006965 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= -9.22D-08 DEPred=-8.03D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 6.04D-03 DXMaxT set to 5.95D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00208 0.00350 0.00446 0.00495 0.00540 Eigenvalues --- 0.00677 0.01199 0.03246 0.04028 0.04267 Eigenvalues --- 0.04840 0.05107 0.05463 0.05603 0.05646 Eigenvalues --- 0.05752 0.05773 0.07737 0.08056 0.08884 Eigenvalues --- 0.12750 0.15771 0.15930 0.16009 0.16018 Eigenvalues --- 0.16072 0.16100 0.16466 0.16843 0.18030 Eigenvalues --- 0.19343 0.20023 0.25035 0.26372 0.27712 Eigenvalues --- 0.28997 0.29842 0.31440 0.32795 0.33810 Eigenvalues --- 0.34096 0.34145 0.34171 0.34217 0.34273 Eigenvalues --- 0.34314 0.34432 0.34614 0.35637 0.36707 Eigenvalues --- 0.40235 0.43685 0.55141 0.56578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.35637078D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.92389 0.06193 0.02447 -0.02047 0.01018 Iteration 1 RMS(Cart)= 0.00018486 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05652 0.00001 0.00000 0.00001 0.00001 2.05653 R2 2.06156 0.00001 0.00000 0.00001 0.00001 2.06157 R3 2.05636 0.00001 0.00000 0.00001 0.00001 2.05637 R4 2.86448 0.00001 0.00000 0.00002 0.00002 2.86450 R5 2.06308 0.00000 0.00000 0.00001 0.00001 2.06309 R6 2.88420 0.00001 0.00000 0.00003 0.00003 2.88424 R7 2.69614 -0.00002 0.00000 -0.00006 -0.00006 2.69608 R8 2.06260 0.00001 0.00000 0.00002 0.00002 2.06263 R9 2.06650 0.00000 0.00000 0.00001 0.00001 2.06651 R10 2.87279 0.00000 0.00000 -0.00002 -0.00002 2.87278 R11 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R12 2.85997 0.00001 0.00001 0.00002 0.00003 2.86000 R13 2.75923 0.00001 0.00000 0.00001 0.00002 2.75925 R14 2.05979 0.00000 0.00000 0.00001 0.00001 2.05980 R15 2.05824 0.00001 0.00000 0.00001 0.00001 2.05825 R16 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R17 2.69619 0.00000 0.00000 0.00001 0.00001 2.69620 R18 1.81723 0.00002 0.00000 0.00002 0.00003 1.81726 R19 2.45785 -0.00001 0.00001 -0.00006 -0.00005 2.45779 A1 1.90284 0.00000 0.00000 -0.00002 -0.00002 1.90282 A2 1.88860 0.00000 0.00000 -0.00001 -0.00001 1.88860 A3 1.91748 0.00000 0.00001 -0.00002 -0.00001 1.91747 A4 1.89600 0.00000 0.00000 -0.00001 0.00000 1.89599 A5 1.93750 0.00000 -0.00001 0.00004 0.00003 1.93753 A6 1.92056 0.00000 0.00000 0.00001 0.00001 1.92057 A7 1.91625 0.00000 0.00000 -0.00002 -0.00002 1.91623 A8 1.98767 0.00000 -0.00001 0.00002 0.00001 1.98768 A9 1.82614 0.00000 0.00000 0.00001 0.00001 1.82615 A10 1.92453 0.00000 -0.00001 -0.00001 -0.00002 1.92452 A11 1.88365 0.00000 0.00001 0.00002 0.00003 1.88369 A12 1.92079 0.00000 0.00002 -0.00003 -0.00001 1.92078 A13 1.89937 0.00000 0.00000 0.00001 0.00001 1.89938 A14 1.88942 0.00000 0.00001 -0.00002 -0.00001 1.88941 A15 2.02774 0.00001 -0.00002 0.00006 0.00003 2.02777 A16 1.87676 0.00000 0.00001 -0.00003 -0.00002 1.87674 A17 1.88895 0.00000 0.00000 -0.00004 -0.00004 1.88892 A18 1.87634 0.00000 0.00001 0.00002 0.00002 1.87636 A19 1.94761 0.00000 0.00000 -0.00002 -0.00002 1.94758 A20 1.96719 0.00000 0.00001 -0.00001 0.00000 1.96719 A21 1.91214 -0.00001 -0.00003 0.00001 -0.00002 1.91213 A22 1.93802 0.00000 0.00001 -0.00002 -0.00001 1.93801 A23 1.84258 0.00000 -0.00001 0.00001 -0.00001 1.84257 A24 1.84927 0.00001 0.00002 0.00004 0.00006 1.84932 A25 1.93203 0.00000 0.00000 0.00001 0.00001 1.93204 A26 1.91303 0.00000 0.00000 0.00002 0.00002 1.91305 A27 1.93481 0.00000 0.00000 -0.00001 -0.00001 1.93480 A28 1.89051 0.00000 0.00000 -0.00001 -0.00001 1.89050 A29 1.89771 0.00000 0.00000 0.00000 0.00000 1.89770 A30 1.89479 0.00000 0.00000 0.00000 -0.00001 1.89479 A31 1.88745 0.00002 0.00002 0.00002 0.00004 1.88749 A32 1.76835 0.00001 0.00001 0.00001 0.00002 1.76837 A33 1.96386 0.00004 0.00001 0.00012 0.00013 1.96399 D1 -1.00141 0.00000 -0.00011 0.00016 0.00005 -1.00136 D2 1.16619 0.00000 -0.00013 0.00015 0.00002 1.16621 D3 -3.01893 0.00000 -0.00011 0.00014 0.00002 -3.01891 D4 -3.10744 0.00000 -0.00010 0.00017 0.00007 -3.10737 D5 -0.93983 0.00000 -0.00013 0.00016 0.00004 -0.93980 D6 1.15823 0.00000 -0.00011 0.00014 0.00003 1.15826 D7 1.07625 0.00000 -0.00010 0.00014 0.00005 1.07630 D8 -3.03932 0.00000 -0.00012 0.00014 0.00001 -3.03931 D9 -0.94126 0.00000 -0.00011 0.00012 0.00001 -0.94125 D10 3.03582 0.00000 -0.00003 -0.00013 -0.00016 3.03567 D11 1.00098 0.00000 -0.00004 -0.00009 -0.00013 1.00085 D12 -1.11099 0.00000 -0.00004 -0.00013 -0.00017 -1.11116 D13 -1.08422 0.00000 -0.00005 -0.00014 -0.00019 -1.08441 D14 -3.11906 0.00000 -0.00006 -0.00010 -0.00016 -3.11923 D15 1.05215 0.00000 -0.00006 -0.00014 -0.00021 1.05194 D16 0.99187 0.00000 -0.00003 -0.00014 -0.00017 0.99170 D17 -1.04298 0.00000 -0.00005 -0.00010 -0.00014 -1.04312 D18 3.12824 0.00000 -0.00005 -0.00014 -0.00019 3.12805 D19 2.90415 0.00000 -0.00004 0.00003 -0.00001 2.90414 D20 0.86405 0.00000 -0.00004 0.00003 -0.00001 0.86404 D21 -1.23689 0.00000 -0.00004 0.00004 0.00000 -1.23689 D22 0.93380 0.00000 0.00003 0.00001 0.00005 0.93385 D23 3.12848 0.00000 0.00005 -0.00003 0.00002 3.12850 D24 -1.10036 0.00000 0.00007 0.00001 0.00008 -1.10028 D25 3.07564 0.00000 0.00002 0.00003 0.00005 3.07569 D26 -1.01287 0.00000 0.00004 -0.00001 0.00002 -1.01284 D27 1.04148 0.00001 0.00005 0.00003 0.00009 1.04156 D28 -1.18514 0.00000 0.00003 -0.00001 0.00002 -1.18512 D29 1.00954 0.00000 0.00005 -0.00006 0.00000 1.00953 D30 3.06389 0.00000 0.00007 -0.00001 0.00006 3.06394 D31 1.01127 0.00000 0.00002 -0.00016 -0.00014 1.01113 D32 -1.07307 0.00000 0.00001 -0.00016 -0.00015 -1.07321 D33 3.11874 0.00000 0.00001 -0.00016 -0.00015 3.11860 D34 -3.07207 0.00000 0.00003 -0.00021 -0.00018 -3.07225 D35 1.12678 0.00000 0.00003 -0.00021 -0.00018 1.12660 D36 -0.96459 0.00000 0.00003 -0.00021 -0.00018 -0.96478 D37 -1.07978 0.00000 0.00003 -0.00019 -0.00016 -1.07994 D38 3.11907 0.00000 0.00003 -0.00019 -0.00016 3.11891 D39 1.02770 0.00000 0.00003 -0.00019 -0.00016 1.02753 D40 1.57278 -0.00001 0.00003 -0.00055 -0.00051 1.57227 D41 -0.52666 0.00000 0.00006 -0.00053 -0.00047 -0.52714 D42 -2.58370 0.00000 0.00005 -0.00053 -0.00049 -2.58419 D43 2.07569 0.00000 0.00017 0.00010 0.00028 2.07597 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000905 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-1.057904D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0909 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5158 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0917 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5263 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4267 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0915 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0935 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5202 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0891 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5134 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4601 -DE/DX = 0.0 ! ! R14 R(12,13) 1.09 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0892 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0884 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4268 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9616 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3006 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.0246 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2091 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.8637 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6326 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0106 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0398 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.793 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.8852 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.6299 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.2677 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.9254 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.0534 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.8261 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.2559 -DE/DX = 0.0 ! ! A15 A(5,7,10) 116.1807 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.5305 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.2291 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.5065 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.5896 -DE/DX = 0.0 ! ! A20 A(7,10,12) 112.7115 -DE/DX = 0.0 ! ! A21 A(7,10,19) 109.5578 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.0401 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.5719 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.9551 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.6972 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.6087 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.8564 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.3182 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.7305 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.5636 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.143 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.3192 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.5208 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -57.3768 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 66.8179 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -172.9719 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -178.0433 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -53.8486 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 66.3616 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 61.6648 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -174.1405 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -53.9303 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 173.9399 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 57.3521 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -63.655 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -62.1213 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -178.7091 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 60.2838 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 56.8297 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -59.7581 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 179.2347 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 166.3955 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 49.5064 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -70.8686 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 53.5028 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 179.2486 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -63.046 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 176.2211 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -58.0331 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 59.6724 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -67.9035 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 57.8423 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 175.5477 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 57.9413 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -61.4821 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 178.6908 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -176.0166 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 64.56 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -55.2671 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -61.8669 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 178.7097 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 58.8826 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 90.1136 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -30.1756 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -148.0352 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 118.9282 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.215926 2.049114 1.194183 2 6 0 -1.134672 1.465946 1.205689 3 1 0 -1.262004 1.022435 2.194227 4 1 0 -1.967762 2.140155 1.017184 5 6 0 -1.079200 0.396250 0.133137 6 1 0 -0.916904 0.858868 -0.842325 7 6 0 -0.028820 -0.681189 0.388642 8 1 0 -0.132060 -1.460369 -0.368692 9 1 0 -0.235409 -1.137313 1.360810 10 6 0 1.418881 -0.217396 0.399490 11 1 0 1.569688 0.609165 1.092393 12 6 0 2.391151 -1.343479 0.677169 13 1 0 2.282850 -2.137045 -0.062162 14 1 0 2.192095 -1.763728 1.662088 15 1 0 3.417973 -0.983126 0.655260 16 8 0 -2.383423 -0.182175 0.133282 17 8 0 -2.519832 -0.970754 -1.047898 18 1 0 -2.670812 -1.844302 -0.675252 19 8 0 1.774755 0.304702 -0.916842 20 8 0 1.544443 1.580137 -1.025817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088261 0.000000 3 H 1.774384 1.090928 0.000000 4 H 1.763107 1.088177 1.769978 0.000000 5 C 2.145465 1.515815 2.161856 2.147623 0.000000 6 H 2.460777 2.147167 3.060473 2.490737 1.091733 7 C 2.852799 2.549640 2.771862 3.480595 1.526256 8 H 3.842667 3.470912 3.742946 4.272496 2.143814 9 H 3.190841 2.758568 2.532389 3.723026 2.137985 10 C 2.905374 3.162946 3.456213 4.172402 2.586100 11 H 2.296134 2.839097 3.066482 3.855273 2.825263 12 C 4.309738 4.539122 4.609182 5.590298 3.919944 13 H 5.034503 5.125276 5.257338 6.125939 4.214156 14 H 4.533792 4.659021 4.469528 5.741133 4.207680 15 H 4.763417 5.198798 5.319105 6.236346 4.732848 16 O 3.286671 2.329321 2.637453 2.519379 1.426735 17 O 4.410727 3.596502 4.008280 3.774533 2.310620 18 H 4.967891 4.105533 4.293813 4.385717 2.864750 19 O 3.385588 3.783964 4.406336 4.595190 3.042350 20 O 2.871800 3.488598 4.307652 4.101591 3.102944 6 7 8 9 10 6 H 0.000000 7 C 2.162348 0.000000 8 H 2.493826 1.091483 0.000000 9 H 3.050078 1.093545 1.762448 0.000000 10 C 2.855931 1.520217 2.130846 2.122984 0.000000 11 H 3.160478 2.171522 3.051833 2.525987 1.089064 12 C 4.254694 2.525497 2.733877 2.721890 1.513432 13 H 4.452256 2.768855 2.526587 3.060382 2.155138 14 H 4.776607 2.779572 3.101257 2.525062 2.140831 15 H 4.942354 3.470249 3.725449 3.724080 2.155952 16 O 2.046034 2.420409 2.637119 2.651996 3.811775 17 O 2.441138 2.890093 2.530316 3.323884 4.263325 18 H 3.226644 3.076495 2.585855 3.252164 4.530727 19 O 2.749123 2.434984 2.655539 3.362717 1.460124 20 O 2.571406 3.096683 3.533717 4.030930 2.297475 11 12 13 14 15 11 H 0.000000 12 C 2.158711 0.000000 13 H 3.063212 1.089994 0.000000 14 H 2.518445 1.089173 1.766533 0.000000 15 H 2.478434 1.088438 1.770516 1.767999 0.000000 16 O 4.144056 4.943784 5.062986 5.076803 5.879641 17 O 4.878643 5.218480 5.039610 5.493186 6.177251 18 H 5.208253 5.263395 5.000035 5.396065 6.291676 19 O 2.042492 2.374303 2.636431 3.332185 2.613459 20 O 2.330287 3.487780 3.910412 4.338862 3.592555 16 17 18 19 20 16 O 0.000000 17 O 1.426763 0.000000 18 H 1.870557 0.961637 0.000000 19 O 4.316278 4.481901 4.943647 0.000000 20 O 4.458406 4.798527 5.442247 1.300636 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.178052 2.024623 1.201271 2 6 0 -1.099840 1.446312 1.214532 3 1 0 -1.221034 0.992878 2.199334 4 1 0 -1.930830 2.126980 1.040531 5 6 0 -1.059506 0.387939 0.130136 6 1 0 -0.903132 0.860150 -0.841689 7 6 0 -0.012862 -0.697819 0.364917 8 1 0 -0.126914 -1.468236 -0.399795 9 1 0 -0.213519 -1.163263 1.333905 10 6 0 1.437394 -0.241958 0.368118 11 1 0 1.598711 0.576274 1.068498 12 6 0 2.405857 -1.376176 0.625231 13 1 0 2.286822 -2.161145 -0.121589 14 1 0 2.213039 -1.805925 1.607287 15 1 0 3.434407 -1.021133 0.598237 16 8 0 -2.366823 -0.183433 0.135449 17 8 0 -2.517762 -0.958509 -1.052881 18 1 0 -2.670286 -1.835192 -0.688315 19 8 0 1.784709 0.292356 -0.945594 20 8 0 1.560442 1.570110 -1.038884 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2160237 0.9514668 0.8708729 ********************************************************************** 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 -- -19.37522 -19.32409 -19.31374 -19.31183 -10.36422 Alpha occ. eigenvalues -- -10.34605 -10.30030 -10.29794 -10.28206 -1.31026 Alpha occ. eigenvalues -- -1.23719 -1.02519 -0.99809 -0.89200 -0.85031 Alpha occ. eigenvalues -- -0.80514 -0.72484 -0.68628 -0.64292 -0.62732 Alpha occ. eigenvalues -- -0.60630 -0.58764 -0.56443 -0.55059 -0.54029 Alpha occ. eigenvalues -- -0.51449 -0.50274 -0.49035 -0.48275 -0.47402 Alpha occ. eigenvalues -- -0.45124 -0.44678 -0.43120 -0.40092 -0.36991 Alpha occ. eigenvalues -- -0.36569 -0.35014 Alpha virt. eigenvalues -- 0.02507 0.03263 0.03728 0.04350 0.05095 Alpha virt. eigenvalues -- 0.05752 0.05872 0.06581 0.06777 0.07832 Alpha virt. eigenvalues -- 0.08304 0.09822 0.10582 0.10809 0.10943 Alpha virt. eigenvalues -- 0.11554 0.12100 0.12556 0.12710 0.13383 Alpha virt. eigenvalues -- 0.13452 0.13660 0.14039 0.14866 0.15041 Alpha virt. eigenvalues -- 0.15546 0.15933 0.16197 0.16508 0.17392 Alpha virt. eigenvalues -- 0.18658 0.18971 0.19814 0.20389 0.20558 Alpha virt. eigenvalues -- 0.21057 0.21431 0.22349 0.22590 0.23604 Alpha virt. eigenvalues -- 0.23817 0.24680 0.25437 0.25667 0.25809 Alpha virt. eigenvalues -- 0.26040 0.26438 0.26733 0.27410 0.27772 Alpha virt. eigenvalues -- 0.28489 0.28898 0.28961 0.29558 0.29878 Alpha virt. eigenvalues -- 0.30553 0.31146 0.31491 0.32465 0.32667 Alpha virt. eigenvalues -- 0.33068 0.33415 0.34560 0.34724 0.34998 Alpha virt. eigenvalues -- 0.36081 0.37094 0.37217 0.37469 0.38079 Alpha virt. eigenvalues -- 0.38725 0.39418 0.39852 0.40288 0.40594 Alpha virt. eigenvalues -- 0.40891 0.41068 0.41643 0.41795 0.42194 Alpha virt. eigenvalues -- 0.42511 0.43319 0.43760 0.44167 0.44655 Alpha virt. eigenvalues -- 0.45109 0.45631 0.45704 0.46148 0.46540 Alpha virt. eigenvalues -- 0.46896 0.47570 0.48056 0.49204 0.49793 Alpha virt. eigenvalues -- 0.50214 0.50878 0.51678 0.52613 0.53106 Alpha virt. eigenvalues -- 0.53362 0.53813 0.54191 0.55536 0.55606 Alpha virt. eigenvalues -- 0.56223 0.56969 0.57432 0.57664 0.58186 Alpha virt. eigenvalues -- 0.59267 0.59893 0.60218 0.60861 0.61453 Alpha virt. eigenvalues -- 0.62541 0.62942 0.63588 0.64608 0.65359 Alpha virt. eigenvalues -- 0.65680 0.67309 0.67483 0.68423 0.68781 Alpha virt. eigenvalues -- 0.70045 0.70206 0.71996 0.72918 0.73577 Alpha virt. eigenvalues -- 0.74601 0.74718 0.74872 0.75432 0.77008 Alpha virt. eigenvalues -- 0.77705 0.78397 0.79131 0.79366 0.79832 Alpha virt. eigenvalues -- 0.80263 0.80891 0.81820 0.82163 0.82554 Alpha virt. eigenvalues -- 0.83656 0.83804 0.84331 0.85010 0.86541 Alpha virt. eigenvalues -- 0.86860 0.87144 0.88106 0.88393 0.88955 Alpha virt. eigenvalues -- 0.89748 0.90030 0.90959 0.91505 0.92287 Alpha virt. eigenvalues -- 0.92624 0.93397 0.93566 0.94368 0.94639 Alpha virt. eigenvalues -- 0.95550 0.95816 0.96702 0.97102 0.98145 Alpha virt. eigenvalues -- 0.98684 1.00124 1.00470 1.00870 1.01312 Alpha virt. eigenvalues -- 1.02532 1.02995 1.03535 1.03922 1.04810 Alpha virt. eigenvalues -- 1.05245 1.05828 1.06332 1.06932 1.07624 Alpha virt. eigenvalues -- 1.07937 1.08549 1.09506 1.09704 1.10904 Alpha virt. eigenvalues -- 1.11490 1.12216 1.12338 1.12905 1.13673 Alpha virt. eigenvalues -- 1.15181 1.15404 1.16322 1.17334 1.17518 Alpha virt. eigenvalues -- 1.18278 1.19145 1.19935 1.20600 1.21303 Alpha virt. eigenvalues -- 1.22250 1.23050 1.24371 1.24463 1.25987 Alpha virt. eigenvalues -- 1.26497 1.27653 1.28007 1.29073 1.29092 Alpha virt. eigenvalues -- 1.31029 1.31731 1.32427 1.33105 1.33865 Alpha virt. eigenvalues -- 1.35000 1.35672 1.36458 1.37653 1.38088 Alpha virt. eigenvalues -- 1.39292 1.39517 1.40696 1.41313 1.41979 Alpha virt. eigenvalues -- 1.42445 1.43767 1.44465 1.45933 1.46766 Alpha virt. eigenvalues -- 1.47745 1.48671 1.50053 1.50285 1.51121 Alpha virt. eigenvalues -- 1.51479 1.52861 1.53091 1.53678 1.54745 Alpha virt. eigenvalues -- 1.55133 1.55792 1.56129 1.56716 1.57458 Alpha virt. eigenvalues -- 1.59035 1.59630 1.59881 1.60571 1.61077 Alpha virt. eigenvalues -- 1.61943 1.62417 1.62951 1.63822 1.64184 Alpha virt. eigenvalues -- 1.64983 1.66808 1.66817 1.67380 1.68993 Alpha virt. eigenvalues -- 1.69530 1.69774 1.70867 1.71353 1.72029 Alpha virt. eigenvalues -- 1.74097 1.74177 1.74433 1.75182 1.75768 Alpha virt. eigenvalues -- 1.76762 1.77397 1.78415 1.79082 1.81105 Alpha virt. eigenvalues -- 1.81761 1.82376 1.83712 1.83925 1.84883 Alpha virt. eigenvalues -- 1.86663 1.87005 1.87138 1.88747 1.90239 Alpha virt. eigenvalues -- 1.90432 1.91690 1.92166 1.93131 1.94760 Alpha virt. eigenvalues -- 1.95270 1.96297 1.96792 2.00054 2.00453 Alpha virt. eigenvalues -- 2.01844 2.03394 2.03742 2.03821 2.04914 Alpha virt. eigenvalues -- 2.07044 2.07495 2.08632 2.09923 2.10428 Alpha virt. eigenvalues -- 2.10822 2.11972 2.13170 2.13871 2.14349 Alpha virt. eigenvalues -- 2.15498 2.15930 2.17357 2.18440 2.19459 Alpha virt. eigenvalues -- 2.20326 2.21222 2.22226 2.23026 2.24704 Alpha virt. eigenvalues -- 2.25928 2.26939 2.29209 2.29505 2.31845 Alpha virt. eigenvalues -- 2.32084 2.33191 2.33746 2.35236 2.35800 Alpha virt. eigenvalues -- 2.37772 2.38200 2.40228 2.40589 2.41345 Alpha virt. eigenvalues -- 2.43284 2.44419 2.45829 2.47725 2.48523 Alpha virt. eigenvalues -- 2.51173 2.51912 2.52425 2.53413 2.55671 Alpha virt. eigenvalues -- 2.56077 2.58410 2.60427 2.60773 2.62793 Alpha virt. eigenvalues -- 2.67024 2.67423 2.68758 2.70555 2.72099 Alpha virt. eigenvalues -- 2.73049 2.75195 2.77358 2.78623 2.80102 Alpha virt. eigenvalues -- 2.82719 2.83982 2.85227 2.87960 2.89127 Alpha virt. eigenvalues -- 2.92835 2.93889 2.96597 2.97528 2.99276 Alpha virt. eigenvalues -- 3.02185 3.03052 3.04284 3.06850 3.07514 Alpha virt. eigenvalues -- 3.11796 3.14868 3.17280 3.18422 3.21564 Alpha virt. eigenvalues -- 3.22159 3.24630 3.25334 3.26782 3.28431 Alpha virt. eigenvalues -- 3.28993 3.30037 3.31392 3.32605 3.33380 Alpha virt. eigenvalues -- 3.35992 3.36803 3.38260 3.39144 3.43384 Alpha virt. eigenvalues -- 3.44044 3.45188 3.46587 3.47023 3.48963 Alpha virt. eigenvalues -- 3.50435 3.50929 3.51497 3.52768 3.53282 Alpha virt. eigenvalues -- 3.56472 3.57567 3.58401 3.59646 3.61569 Alpha virt. eigenvalues -- 3.62891 3.64258 3.64616 3.65435 3.66926 Alpha virt. eigenvalues -- 3.67509 3.68897 3.70649 3.71673 3.72898 Alpha virt. eigenvalues -- 3.73622 3.75716 3.77742 3.78366 3.80157 Alpha virt. eigenvalues -- 3.81306 3.82608 3.83487 3.85350 3.87104 Alpha virt. eigenvalues -- 3.89631 3.91166 3.92831 3.93069 3.93665 Alpha virt. eigenvalues -- 3.95060 3.97132 3.98404 4.00104 4.01747 Alpha virt. eigenvalues -- 4.02134 4.03126 4.04853 4.05821 4.06443 Alpha virt. eigenvalues -- 4.07835 4.08047 4.09150 4.09429 4.11484 Alpha virt. eigenvalues -- 4.12828 4.15518 4.16031 4.17431 4.17891 Alpha virt. eigenvalues -- 4.19213 4.22375 4.24242 4.24497 4.25408 Alpha virt. eigenvalues -- 4.26899 4.29794 4.31051 4.33257 4.33958 Alpha virt. eigenvalues -- 4.37319 4.39113 4.39800 4.40427 4.42321 Alpha virt. eigenvalues -- 4.42616 4.43851 4.47708 4.49733 4.50647 Alpha virt. eigenvalues -- 4.51492 4.52148 4.54682 4.55425 4.57176 Alpha virt. eigenvalues -- 4.58870 4.60298 4.61740 4.63085 4.64559 Alpha virt. eigenvalues -- 4.65206 4.68208 4.68591 4.68942 4.70149 Alpha virt. eigenvalues -- 4.71987 4.72904 4.74491 4.76983 4.78362 Alpha virt. eigenvalues -- 4.79504 4.84319 4.84550 4.87459 4.89323 Alpha virt. eigenvalues -- 4.91140 4.92490 4.93868 4.95137 4.98710 Alpha virt. eigenvalues -- 5.00180 5.00716 5.02484 5.04115 5.05538 Alpha virt. eigenvalues -- 5.06078 5.07680 5.08716 5.10866 5.12533 Alpha virt. eigenvalues -- 5.14270 5.15945 5.18677 5.19248 5.20312 Alpha virt. eigenvalues -- 5.20629 5.22879 5.23771 5.27013 5.27680 Alpha virt. eigenvalues -- 5.28402 5.29830 5.30983 5.32503 5.35277 Alpha virt. eigenvalues -- 5.37087 5.41489 5.42080 5.42957 5.47057 Alpha virt. eigenvalues -- 5.50243 5.53055 5.55042 5.56501 5.58685 Alpha virt. eigenvalues -- 5.60131 5.62555 5.66319 5.68978 5.70698 Alpha virt. eigenvalues -- 5.77860 5.79221 5.82120 5.85466 5.88125 Alpha virt. eigenvalues -- 5.88636 5.91799 5.93536 5.95339 5.96485 Alpha virt. eigenvalues -- 6.00225 6.01874 6.04180 6.07135 6.08969 Alpha virt. eigenvalues -- 6.18743 6.21264 6.25221 6.27446 6.28510 Alpha virt. eigenvalues -- 6.31515 6.33385 6.35173 6.41774 6.43245 Alpha virt. eigenvalues -- 6.47896 6.48157 6.50541 6.51609 6.54842 Alpha virt. eigenvalues -- 6.57087 6.59211 6.60919 6.63777 6.64753 Alpha virt. eigenvalues -- 6.65720 6.67982 6.68520 6.73310 6.75298 Alpha virt. eigenvalues -- 6.82439 6.83017 6.84024 6.87976 6.90418 Alpha virt. eigenvalues -- 6.92081 6.94809 6.97338 6.99249 7.01941 Alpha virt. eigenvalues -- 7.02966 7.09560 7.10716 7.15258 7.19546 Alpha virt. eigenvalues -- 7.20285 7.25070 7.26467 7.28761 7.36406 Alpha virt. eigenvalues -- 7.38857 7.48335 7.50467 7.57076 7.74161 Alpha virt. eigenvalues -- 7.81850 7.88728 7.93239 8.20774 8.33994 Alpha virt. eigenvalues -- 8.37224 13.75486 15.03144 15.29549 15.53421 Alpha virt. eigenvalues -- 17.52556 17.55019 17.67786 18.11435 19.08699 Beta occ. eigenvalues -- -19.36612 -19.31371 -19.31183 -19.30738 -10.36454 Beta occ. eigenvalues -- -10.34605 -10.30002 -10.29787 -10.28207 -1.28170 Beta occ. eigenvalues -- -1.23714 -1.02486 -0.97388 -0.88080 -0.84296 Beta occ. eigenvalues -- -0.80454 -0.72051 -0.68376 -0.64008 -0.61388 Beta occ. eigenvalues -- -0.58695 -0.57592 -0.55666 -0.54124 -0.52502 Beta occ. eigenvalues -- -0.50636 -0.49939 -0.48258 -0.47728 -0.46718 Beta occ. eigenvalues -- -0.44802 -0.43671 -0.43006 -0.40025 -0.35163 Beta occ. eigenvalues -- -0.34929 Beta virt. eigenvalues -- -0.03336 0.02514 0.03287 0.03731 0.04370 Beta virt. eigenvalues -- 0.05136 0.05775 0.05890 0.06582 0.06789 Beta virt. eigenvalues -- 0.07844 0.08331 0.09834 0.10584 0.10893 Beta virt. eigenvalues -- 0.11001 0.11635 0.12108 0.12636 0.12722 Beta virt. eigenvalues -- 0.13405 0.13469 0.13711 0.14085 0.14955 Beta virt. eigenvalues -- 0.15080 0.15804 0.15955 0.16236 0.16525 Beta virt. eigenvalues -- 0.17478 0.18764 0.19053 0.19970 0.20435 Beta virt. eigenvalues -- 0.20630 0.21388 0.21500 0.22440 0.22726 Beta virt. eigenvalues -- 0.23655 0.24016 0.24930 0.25487 0.25730 Beta virt. eigenvalues -- 0.25896 0.26270 0.26472 0.26814 0.27474 Beta virt. eigenvalues -- 0.27837 0.28588 0.28947 0.29112 0.29608 Beta virt. eigenvalues -- 0.29924 0.30687 0.31172 0.31651 0.32572 Beta virt. eigenvalues -- 0.32713 0.33095 0.33481 0.34585 0.34766 Beta virt. eigenvalues -- 0.35002 0.36149 0.37126 0.37266 0.37527 Beta virt. eigenvalues -- 0.38138 0.38749 0.39469 0.39858 0.40333 Beta virt. eigenvalues -- 0.40611 0.40909 0.41143 0.41690 0.41806 Beta virt. eigenvalues -- 0.42212 0.42582 0.43366 0.43810 0.44187 Beta virt. eigenvalues -- 0.44699 0.45121 0.45642 0.45725 0.46264 Beta virt. eigenvalues -- 0.46545 0.46908 0.47606 0.48061 0.49223 Beta virt. eigenvalues -- 0.49916 0.50264 0.50905 0.51711 0.52631 Beta virt. eigenvalues -- 0.53114 0.53382 0.53820 0.54209 0.55570 Beta virt. eigenvalues -- 0.55633 0.56277 0.57000 0.57474 0.57688 Beta virt. eigenvalues -- 0.58291 0.59278 0.59916 0.60260 0.60909 Beta virt. eigenvalues -- 0.61506 0.62644 0.63051 0.63640 0.64675 Beta virt. eigenvalues -- 0.65436 0.65706 0.67359 0.67529 0.68462 Beta virt. eigenvalues -- 0.68790 0.70071 0.70251 0.72072 0.72967 Beta virt. eigenvalues -- 0.73631 0.74625 0.74814 0.74935 0.75514 Beta virt. eigenvalues -- 0.77089 0.77756 0.78552 0.79301 0.79387 Beta virt. eigenvalues -- 0.79919 0.80324 0.80907 0.81886 0.82215 Beta virt. eigenvalues -- 0.82792 0.83718 0.83897 0.84652 0.85108 Beta virt. eigenvalues -- 0.86627 0.86939 0.87182 0.88185 0.88440 Beta virt. eigenvalues -- 0.89010 0.89812 0.90142 0.91027 0.91620 Beta virt. eigenvalues -- 0.92314 0.92748 0.93457 0.93586 0.94549 Beta virt. eigenvalues -- 0.94668 0.95590 0.95895 0.96783 0.97144 Beta virt. eigenvalues -- 0.98188 0.98768 1.00178 1.00547 1.00899 Beta virt. eigenvalues -- 1.01344 1.02621 1.03152 1.03574 1.03978 Beta virt. eigenvalues -- 1.04867 1.05545 1.05952 1.06418 1.06970 Beta virt. eigenvalues -- 1.07690 1.07956 1.08630 1.09566 1.09787 Beta virt. eigenvalues -- 1.10934 1.11565 1.12277 1.12385 1.12980 Beta virt. eigenvalues -- 1.13735 1.15233 1.15430 1.16348 1.17427 Beta virt. eigenvalues -- 1.17612 1.18305 1.19188 1.19982 1.20626 Beta virt. eigenvalues -- 1.21386 1.22279 1.23121 1.24424 1.24546 Beta virt. eigenvalues -- 1.26074 1.26534 1.27851 1.28076 1.29099 Beta virt. eigenvalues -- 1.29120 1.31144 1.31909 1.32528 1.33200 Beta virt. eigenvalues -- 1.33892 1.35021 1.35719 1.36484 1.37682 Beta virt. eigenvalues -- 1.38183 1.39335 1.39599 1.40727 1.41358 Beta virt. eigenvalues -- 1.42047 1.42554 1.43850 1.44528 1.45989 Beta virt. eigenvalues -- 1.46926 1.47830 1.48810 1.50164 1.50385 Beta virt. eigenvalues -- 1.51277 1.51549 1.52952 1.53120 1.53715 Beta virt. eigenvalues -- 1.54813 1.55174 1.55821 1.56173 1.56816 Beta virt. eigenvalues -- 1.57549 1.59046 1.59671 1.59937 1.60634 Beta virt. eigenvalues -- 1.61123 1.62014 1.62434 1.63020 1.63873 Beta virt. eigenvalues -- 1.64215 1.65085 1.66865 1.66932 1.67412 Beta virt. eigenvalues -- 1.69147 1.69585 1.69836 1.70947 1.71403 Beta virt. eigenvalues -- 1.72083 1.74159 1.74201 1.74521 1.75228 Beta virt. eigenvalues -- 1.75871 1.76822 1.77458 1.78515 1.79206 Beta virt. eigenvalues -- 1.81250 1.81810 1.82486 1.83829 1.83980 Beta virt. eigenvalues -- 1.85041 1.86792 1.87097 1.87194 1.88831 Beta virt. eigenvalues -- 1.90265 1.90512 1.91762 1.92224 1.93238 Beta virt. eigenvalues -- 1.94827 1.95419 1.96359 1.96939 2.00202 Beta virt. eigenvalues -- 2.00649 2.01997 2.03571 2.03835 2.04125 Beta virt. eigenvalues -- 2.04968 2.07199 2.07588 2.08781 2.10058 Beta virt. eigenvalues -- 2.10638 2.10909 2.12213 2.13433 2.14521 Beta virt. eigenvalues -- 2.14853 2.15946 2.16343 2.17556 2.18687 Beta virt. eigenvalues -- 2.19747 2.20829 2.21740 2.22534 2.23404 Beta virt. eigenvalues -- 2.25239 2.26229 2.27088 2.29497 2.29950 Beta virt. eigenvalues -- 2.32142 2.32252 2.33403 2.33916 2.35403 Beta virt. eigenvalues -- 2.36032 2.37950 2.38518 2.40456 2.40996 Beta virt. eigenvalues -- 2.41616 2.43548 2.44868 2.45956 2.47855 Beta virt. eigenvalues -- 2.48895 2.51528 2.52341 2.52701 2.53643 Beta virt. eigenvalues -- 2.55907 2.56212 2.58903 2.60699 2.61047 Beta virt. eigenvalues -- 2.63055 2.67141 2.67598 2.68888 2.70606 Beta virt. eigenvalues -- 2.72345 2.73262 2.75460 2.77722 2.78778 Beta virt. eigenvalues -- 2.80463 2.82949 2.84249 2.85478 2.88295 Beta virt. eigenvalues -- 2.89514 2.93032 2.94066 2.96843 2.97747 Beta virt. eigenvalues -- 2.99487 3.02448 3.03303 3.04699 3.07080 Beta virt. eigenvalues -- 3.07742 3.11933 3.14928 3.17432 3.18695 Beta virt. eigenvalues -- 3.21746 3.22262 3.24858 3.25422 3.26842 Beta virt. eigenvalues -- 3.28524 3.29260 3.30371 3.31923 3.33132 Beta virt. eigenvalues -- 3.33587 3.36398 3.36996 3.38355 3.39223 Beta virt. eigenvalues -- 3.43596 3.44066 3.45268 3.46677 3.47261 Beta virt. eigenvalues -- 3.49039 3.50525 3.51011 3.51588 3.52834 Beta virt. eigenvalues -- 3.53324 3.56514 3.57613 3.58465 3.59741 Beta virt. eigenvalues -- 3.61627 3.62945 3.64289 3.64703 3.65539 Beta virt. eigenvalues -- 3.66983 3.67579 3.68964 3.70700 3.71753 Beta virt. eigenvalues -- 3.72941 3.73645 3.75817 3.77765 3.78439 Beta virt. eigenvalues -- 3.80202 3.81351 3.82640 3.83521 3.85381 Beta virt. eigenvalues -- 3.87150 3.89672 3.91283 3.92886 3.93131 Beta virt. eigenvalues -- 3.93715 3.95113 3.97184 3.98452 4.00224 Beta virt. eigenvalues -- 4.01804 4.02218 4.03283 4.04880 4.05862 Beta virt. eigenvalues -- 4.06573 4.07954 4.08102 4.09203 4.09505 Beta virt. eigenvalues -- 4.11549 4.12866 4.15731 4.16175 4.17599 Beta virt. eigenvalues -- 4.18051 4.19288 4.22508 4.24334 4.24584 Beta virt. eigenvalues -- 4.25475 4.27014 4.29951 4.31125 4.33454 Beta virt. eigenvalues -- 4.34072 4.37495 4.39702 4.39988 4.40520 Beta virt. eigenvalues -- 4.42516 4.43025 4.44291 4.48142 4.49966 Beta virt. eigenvalues -- 4.50894 4.51945 4.52225 4.54901 4.56016 Beta virt. eigenvalues -- 4.57209 4.58985 4.60502 4.62393 4.63242 Beta virt. eigenvalues -- 4.64610 4.65417 4.68262 4.68654 4.69380 Beta virt. eigenvalues -- 4.70537 4.72292 4.73201 4.74895 4.77316 Beta virt. eigenvalues -- 4.78565 4.79843 4.84403 4.84827 4.87666 Beta virt. eigenvalues -- 4.89434 4.91248 4.92811 4.93994 4.95236 Beta virt. eigenvalues -- 4.98786 5.00353 5.00836 5.02612 5.04189 Beta virt. eigenvalues -- 5.05637 5.06115 5.07734 5.08804 5.10914 Beta virt. eigenvalues -- 5.12623 5.14410 5.16005 5.18806 5.19367 Beta virt. eigenvalues -- 5.20343 5.20692 5.22970 5.23797 5.27079 Beta virt. eigenvalues -- 5.27719 5.28453 5.29875 5.31158 5.32572 Beta virt. eigenvalues -- 5.35357 5.37116 5.41542 5.42127 5.43062 Beta virt. eigenvalues -- 5.47104 5.50303 5.53109 5.55082 5.56572 Beta virt. eigenvalues -- 5.58759 5.60220 5.62604 5.66363 5.69079 Beta virt. eigenvalues -- 5.70984 5.77997 5.79634 5.82284 5.85607 Beta virt. eigenvalues -- 5.88316 5.89518 5.91919 5.94011 5.95434 Beta virt. eigenvalues -- 5.97787 6.00989 6.02045 6.04315 6.07533 Beta virt. eigenvalues -- 6.09454 6.19067 6.23528 6.26151 6.27962 Beta virt. eigenvalues -- 6.30773 6.31648 6.34882 6.38232 6.41869 Beta virt. eigenvalues -- 6.43820 6.48420 6.48971 6.51168 6.52434 Beta virt. eigenvalues -- 6.56877 6.57308 6.59825 6.61205 6.64735 Beta virt. eigenvalues -- 6.66076 6.66587 6.68607 6.69474 6.74886 Beta virt. eigenvalues -- 6.75829 6.83677 6.87086 6.88175 6.88864 Beta virt. eigenvalues -- 6.90566 6.93762 6.94862 6.98284 6.99377 Beta virt. eigenvalues -- 7.04571 7.05646 7.10016 7.11043 7.18793 Beta virt. eigenvalues -- 7.20066 7.22445 7.26127 7.26681 7.31074 Beta virt. eigenvalues -- 7.36570 7.40400 7.49604 7.52167 7.57157 Beta virt. eigenvalues -- 7.74198 7.82748 7.88746 7.94559 8.20785 Beta virt. eigenvalues -- 8.34983 8.37266 13.78276 15.03150 15.30957 Beta virt. eigenvalues -- 15.53440 17.52593 17.55011 17.67792 18.11442 Beta virt. eigenvalues -- 19.08719 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.391815 0.304072 -0.023380 -0.035043 0.041859 -0.002152 2 C 0.304072 6.092190 0.379434 0.492737 -0.224416 -0.071549 3 H -0.023380 0.379434 0.393118 0.017484 -0.008834 -0.002128 4 H -0.035043 0.492737 0.017484 0.425058 -0.074251 -0.032225 5 C 0.041859 -0.224416 -0.008834 -0.074251 5.672466 0.331353 6 H -0.002152 -0.071549 -0.002128 -0.032225 0.331353 0.539005 7 C -0.009615 0.144815 -0.003115 0.012609 -0.122258 -0.058364 8 H 0.004744 0.024922 0.001769 0.001136 -0.101102 -0.026719 9 H 0.014612 -0.078688 -0.027165 -0.012915 -0.008636 0.023647 10 C -0.010711 -0.049189 -0.002669 -0.001381 0.020430 0.026916 11 H 0.001169 -0.003191 -0.001248 0.001459 -0.012907 -0.007621 12 C -0.003668 -0.012412 0.003342 -0.000829 0.016394 0.007003 13 H -0.001141 -0.002134 -0.000068 0.000112 0.008661 0.001576 14 H 0.000380 0.003806 0.000453 -0.000048 -0.005253 -0.001077 15 H -0.000499 -0.001486 0.000123 -0.000012 0.002773 0.000193 16 O -0.007716 0.024566 0.007892 0.037837 -0.141341 -0.076549 17 O 0.001456 -0.019310 -0.004859 -0.007611 -0.040468 -0.016546 18 H 0.000183 0.005317 0.000148 -0.000626 -0.001869 0.009915 19 O -0.001427 0.010366 0.000967 -0.001270 0.003340 0.009639 20 O -0.007864 0.001112 0.001195 0.001275 -0.003430 -0.010305 7 8 9 10 11 12 1 H -0.009615 0.004744 0.014612 -0.010711 0.001169 -0.003668 2 C 0.144815 0.024922 -0.078688 -0.049189 -0.003191 -0.012412 3 H -0.003115 0.001769 -0.027165 -0.002669 -0.001248 0.003342 4 H 0.012609 0.001136 -0.012915 -0.001381 0.001459 -0.000829 5 C -0.122258 -0.101102 -0.008636 0.020430 -0.012907 0.016394 6 H -0.058364 -0.026719 0.023647 0.026916 -0.007621 0.007003 7 C 6.094251 0.570009 0.015367 -0.200042 0.032531 0.028897 8 H 0.570009 0.605704 -0.110554 -0.127432 0.022219 -0.062649 9 H 0.015367 -0.110554 0.836678 0.081699 -0.052189 0.028504 10 C -0.200042 -0.127432 0.081699 5.927231 0.319077 -0.404049 11 H 0.032531 0.022219 -0.052189 0.319077 0.620977 -0.155279 12 C 0.028897 -0.062649 0.028504 -0.404049 -0.155279 6.417873 13 H -0.026000 -0.041326 0.008639 -0.044250 -0.016322 0.438949 14 H 0.019273 0.006768 -0.035890 0.000266 0.028480 0.353874 15 H -0.007862 -0.004782 0.002983 -0.055622 -0.033115 0.474761 16 O 0.040922 -0.002641 0.028784 -0.014131 -0.000362 -0.000024 17 O 0.019634 -0.014423 -0.024808 -0.013818 0.000920 0.001539 18 H 0.015353 0.005880 -0.007455 -0.002318 -0.000035 0.000330 19 O 0.112600 0.023057 -0.003233 -0.143566 -0.111857 0.054963 20 O 0.003288 0.002945 -0.001438 -0.033031 -0.027596 0.007420 13 14 15 16 17 18 1 H -0.001141 0.000380 -0.000499 -0.007716 0.001456 0.000183 2 C -0.002134 0.003806 -0.001486 0.024566 -0.019310 0.005317 3 H -0.000068 0.000453 0.000123 0.007892 -0.004859 0.000148 4 H 0.000112 -0.000048 -0.000012 0.037837 -0.007611 -0.000626 5 C 0.008661 -0.005253 0.002773 -0.141341 -0.040468 -0.001869 6 H 0.001576 -0.001077 0.000193 -0.076549 -0.016546 0.009915 7 C -0.026000 0.019273 -0.007862 0.040922 0.019634 0.015353 8 H -0.041326 0.006768 -0.004782 -0.002641 -0.014423 0.005880 9 H 0.008639 -0.035890 0.002983 0.028784 -0.024808 -0.007455 10 C -0.044250 0.000266 -0.055622 -0.014131 -0.013818 -0.002318 11 H -0.016322 0.028480 -0.033115 -0.000362 0.000920 -0.000035 12 C 0.438949 0.353874 0.474761 -0.000024 0.001539 0.000330 13 H 0.407786 -0.007873 -0.001709 -0.000517 0.000852 -0.000003 14 H -0.007873 0.379082 -0.012663 -0.000245 0.000646 0.000055 15 H -0.001709 -0.012663 0.398131 0.000009 0.000022 0.000045 16 O -0.000517 -0.000245 0.000009 8.778969 -0.163617 0.014259 17 O 0.000852 0.000646 0.000022 -0.163617 8.415122 0.178358 18 H -0.000003 0.000055 0.000045 0.014259 0.178358 0.608757 19 O 0.018222 -0.006946 0.020855 -0.000715 -0.000801 -0.000133 20 O -0.000593 -0.001613 -0.001645 0.002326 0.000643 0.000168 19 20 1 H -0.001427 -0.007864 2 C 0.010366 0.001112 3 H 0.000967 0.001195 4 H -0.001270 0.001275 5 C 0.003340 -0.003430 6 H 0.009639 -0.010305 7 C 0.112600 0.003288 8 H 0.023057 0.002945 9 H -0.003233 -0.001438 10 C -0.143566 -0.033031 11 H -0.111857 -0.027596 12 C 0.054963 0.007420 13 H 0.018222 -0.000593 14 H -0.006946 -0.001613 15 H 0.020855 -0.001645 16 O -0.000715 0.002326 17 O -0.000801 0.000643 18 H -0.000133 0.000168 19 O 8.600265 -0.304635 20 O -0.304635 8.738550 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001082 0.002060 -0.000332 0.000052 -0.001341 -0.001459 2 C 0.002060 -0.003530 -0.001822 -0.001889 0.001532 0.000270 3 H -0.000332 -0.001822 0.000106 0.000201 0.000283 0.000937 4 H 0.000052 -0.001889 0.000201 0.000539 -0.000236 0.001087 5 C -0.001341 0.001532 0.000283 -0.000236 0.008265 0.000809 6 H -0.001459 0.000270 0.000937 0.001087 0.000809 0.003109 7 C 0.001244 -0.004634 -0.002339 -0.000854 -0.008981 -0.007046 8 H -0.000475 -0.002598 0.000004 -0.000184 0.004581 0.003329 9 H 0.000304 0.003867 0.001167 0.000581 -0.000238 -0.001565 10 C -0.001692 0.001644 0.002187 0.001075 0.002398 0.002305 11 H 0.000303 0.004222 0.000720 0.000320 -0.001389 -0.001224 12 C 0.000391 0.001449 -0.000171 0.000008 -0.003171 -0.001240 13 H 0.000081 0.000337 0.000036 0.000006 -0.000668 -0.000254 14 H -0.000145 -0.000602 -0.000084 -0.000017 0.000671 0.000217 15 H 0.000044 0.000213 -0.000025 0.000012 -0.000299 -0.000096 16 O 0.000437 -0.000252 -0.000658 -0.000377 -0.001651 -0.001934 17 O -0.000005 -0.000037 -0.000001 0.000023 -0.000391 0.000217 18 H 0.000001 0.000092 0.000002 0.000000 0.000059 -0.000049 19 O -0.000238 -0.001755 0.000154 0.000073 0.005940 0.005987 20 O -0.000127 -0.000861 -0.000573 -0.000602 -0.002587 -0.005495 7 8 9 10 11 12 1 H 0.001244 -0.000475 0.000304 -0.001692 0.000303 0.000391 2 C -0.004634 -0.002598 0.003867 0.001644 0.004222 0.001449 3 H -0.002339 0.000004 0.001167 0.002187 0.000720 -0.000171 4 H -0.000854 -0.000184 0.000581 0.001075 0.000320 0.000008 5 C -0.008981 0.004581 -0.000238 0.002398 -0.001389 -0.003171 6 H -0.007046 0.003329 -0.001565 0.002305 -0.001224 -0.001240 7 C 0.001083 -0.023778 0.023853 0.012188 0.008954 0.013805 8 H -0.023778 0.002592 0.008504 0.011573 0.001685 -0.004836 9 H 0.023853 0.008504 -0.017767 -0.013050 -0.004523 -0.001560 10 C 0.012188 0.011573 -0.013050 0.053386 -0.001323 -0.052217 11 H 0.008954 0.001685 -0.004523 -0.001323 0.003270 -0.005687 12 C 0.013805 -0.004836 -0.001560 -0.052217 -0.005687 0.038172 13 H 0.004791 0.001199 -0.001804 0.000216 -0.000133 -0.002207 14 H -0.006705 -0.000204 0.002132 0.011603 0.001301 -0.005866 15 H 0.002383 -0.001254 0.000302 -0.028658 -0.001303 0.018226 16 O 0.003827 -0.002348 0.000524 -0.001185 0.000360 0.000683 17 O 0.000076 0.000094 0.000027 0.000260 0.000014 -0.000051 18 H 0.000073 0.000068 -0.000108 -0.000220 -0.000022 0.000004 19 O -0.019079 0.008660 -0.000038 -0.035675 -0.003585 0.014774 20 O 0.006663 -0.004405 0.001049 0.024356 -0.003926 -0.004334 13 14 15 16 17 18 1 H 0.000081 -0.000145 0.000044 0.000437 -0.000005 0.000001 2 C 0.000337 -0.000602 0.000213 -0.000252 -0.000037 0.000092 3 H 0.000036 -0.000084 -0.000025 -0.000658 -0.000001 0.000002 4 H 0.000006 -0.000017 0.000012 -0.000377 0.000023 0.000000 5 C -0.000668 0.000671 -0.000299 -0.001651 -0.000391 0.000059 6 H -0.000254 0.000217 -0.000096 -0.001934 0.000217 -0.000049 7 C 0.004791 -0.006705 0.002383 0.003827 0.000076 0.000073 8 H 0.001199 -0.000204 -0.001254 -0.002348 0.000094 0.000068 9 H -0.001804 0.002132 0.000302 0.000524 0.000027 -0.000108 10 C 0.000216 0.011603 -0.028658 -0.001185 0.000260 -0.000220 11 H -0.000133 0.001301 -0.001303 0.000360 0.000014 -0.000022 12 C -0.002207 -0.005866 0.018226 0.000683 -0.000051 0.000004 13 H -0.002366 0.001755 -0.000247 0.000099 0.000004 -0.000011 14 H 0.001755 0.000731 -0.004104 -0.000120 -0.000004 0.000008 15 H -0.000247 -0.004104 0.009464 0.000085 -0.000006 0.000001 16 O 0.000099 -0.000120 0.000085 0.003454 -0.000130 0.000116 17 O 0.000004 -0.000004 -0.000006 -0.000130 -0.000178 0.000044 18 H -0.000011 0.000008 0.000001 0.000116 0.000044 -0.000077 19 O -0.001072 -0.000784 0.009648 -0.002046 0.000145 0.000008 20 O -0.000361 0.000611 -0.001861 0.001647 -0.000200 0.000028 19 20 1 H -0.000238 -0.000127 2 C -0.001755 -0.000861 3 H 0.000154 -0.000573 4 H 0.000073 -0.000602 5 C 0.005940 -0.002587 6 H 0.005987 -0.005495 7 C -0.019079 0.006663 8 H 0.008660 -0.004405 9 H -0.000038 0.001049 10 C -0.035675 0.024356 11 H -0.003585 -0.003926 12 C 0.014774 -0.004334 13 H -0.001072 -0.000361 14 H -0.000784 0.000611 15 H 0.009648 -0.001861 16 O -0.002046 0.001647 17 O 0.000145 -0.000200 18 H 0.000008 0.000028 19 O 0.483790 -0.167830 20 O -0.167830 0.857205 Mulliken charges and spin densities: 1 2 1 H 0.342926 0.000183 2 C -1.020963 -0.002294 3 H 0.267540 -0.000208 4 H 0.176504 -0.000182 5 C 0.647490 0.003587 6 H 0.355988 -0.002094 7 C -0.682291 0.005521 8 H 0.222476 0.002209 9 H 0.322058 0.001658 10 C 0.726589 -0.010829 11 H 0.394889 -0.001964 12 C -1.194939 0.006173 13 H 0.257139 -0.000598 14 H 0.278524 0.000393 15 H 0.219500 0.002526 16 O -0.527706 0.000532 17 O -0.312932 -0.000099 18 H 0.173669 0.000017 19 O -0.279689 0.297076 20 O -0.366773 0.698395 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.233993 -0.002501 5 C 1.003478 0.001492 7 C -0.137757 0.009388 10 C 1.121478 -0.012793 12 C -0.439776 0.008493 16 O -0.527706 0.000532 17 O -0.139263 -0.000082 19 O -0.279689 0.297076 20 O -0.366773 0.698395 Electronic spatial extent (au): = 1460.3380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9779 Y= -2.5639 Z= 2.6933 Tot= 3.8450 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.6466 YY= -50.8428 ZZ= -56.9383 XY= -0.6279 XZ= 2.6087 YZ= 2.0397 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1707 YY= 4.6331 ZZ= -1.4623 XY= -0.6279 XZ= 2.6087 YZ= 2.0397 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.5619 YYY= -12.4919 ZZZ= -3.3591 XYY= -17.7504 XXY= -13.5271 XXZ= 6.0534 XZZ= -1.4497 YZZ= -1.9460 YYZ= -2.8204 XYZ= 1.2472 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1111.1946 YYYY= -405.8994 ZZZZ= -287.8199 XXXY= 41.5677 XXXZ= 3.5324 YYYX= 39.7175 YYYZ= 10.2057 ZZZX= -1.6760 ZZZY= -4.5425 XXYY= -218.5453 XXZZ= -246.0342 YYZZ= -118.9847 XXYZ= 8.5632 YYXZ= 10.8946 ZZXY= 0.8762 N-N= 4.978038497123D+02 E-N=-2.162540911838D+03 KE= 4.950185908357D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00002 0.06987 0.02493 0.02331 2 C(13) -0.00026 -0.29681 -0.10591 -0.09901 3 H(1) 0.00000 -0.00585 -0.00209 -0.00195 4 H(1) -0.00001 -0.05056 -0.01804 -0.01686 5 C(13) 0.00084 0.93928 0.33516 0.31331 6 H(1) 0.00034 1.51515 0.54064 0.50540 7 C(13) 0.01181 13.28200 4.73935 4.43040 8 H(1) 0.00002 0.08041 0.02869 0.02682 9 H(1) 0.00102 4.57908 1.63393 1.52742 10 C(13) -0.01026 -11.53963 -4.11763 -3.84921 11 H(1) 0.00134 5.97219 2.13102 1.99211 12 C(13) 0.00277 3.11537 1.11164 1.03917 13 H(1) -0.00012 -0.55302 -0.19733 -0.18447 14 H(1) 0.00012 0.53624 0.19134 0.17887 15 H(1) -0.00007 -0.29130 -0.10394 -0.09717 16 O(17) 0.00039 -0.23636 -0.08434 -0.07884 17 O(17) 0.00011 -0.06857 -0.02447 -0.02287 18 H(1) 0.00000 0.00211 0.00075 0.00070 19 O(17) 0.04185 -25.37166 -9.05324 -8.46307 20 O(17) 0.03935 -23.85120 -8.51070 -7.95590 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000017 -0.003893 0.003911 2 Atom 0.001879 -0.002794 0.000915 3 Atom 0.000412 -0.001619 0.001207 4 Atom 0.002023 -0.001569 -0.000453 5 Atom 0.005048 -0.003662 -0.001386 6 Atom 0.014650 -0.006287 -0.008363 7 Atom 0.014419 -0.006241 -0.008178 8 Atom 0.000138 0.004012 -0.004150 9 Atom -0.001014 -0.000524 0.001538 10 Atom -0.005131 -0.001737 0.006868 11 Atom -0.010255 -0.007776 0.018031 12 Atom -0.006286 0.007771 -0.001486 13 Atom -0.003715 0.006955 -0.003240 14 Atom -0.002392 0.001028 0.001364 15 Atom 0.000308 0.000491 -0.000799 16 Atom 0.008555 -0.004476 -0.004078 17 Atom 0.002243 -0.000517 -0.001726 18 Atom 0.001110 -0.000066 -0.001044 19 Atom 1.348893 -0.785194 -0.563700 20 Atom 2.463593 -1.380626 -1.082967 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002109 -0.006625 0.002691 2 Atom -0.000625 -0.004616 0.000269 3 Atom 0.000060 -0.002560 -0.000082 4 Atom -0.000997 -0.002431 0.000603 5 Atom 0.002993 -0.005337 -0.002131 6 Atom 0.004043 -0.002532 -0.001115 7 Atom 0.012559 -0.012671 -0.006630 8 Atom 0.007253 -0.001161 -0.001134 9 Atom 0.002165 -0.002443 -0.003665 10 Atom 0.000719 -0.005547 -0.012942 11 Atom -0.000350 -0.001914 -0.006884 12 Atom -0.004077 0.002643 -0.009214 13 Atom -0.002148 0.000753 -0.003186 14 Atom -0.000696 0.000615 -0.003566 15 Atom -0.005005 0.004537 -0.004839 16 Atom 0.002995 -0.002518 -0.000366 17 Atom 0.001832 0.000102 -0.000240 18 Atom 0.001419 -0.000098 -0.000059 19 Atom 0.428843 0.709137 0.112630 20 Atom 0.746439 1.250574 0.243136 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0050 -2.662 -0.950 -0.888 0.8060 0.3036 0.5082 1 H(1) Bbb -0.0047 -2.522 -0.900 -0.841 -0.1120 0.9211 -0.3728 Bcc 0.0097 5.183 1.850 1.729 -0.5813 0.2436 0.7764 Baa -0.0033 -0.448 -0.160 -0.149 0.6339 0.3989 0.6626 2 C(13) Bbb -0.0027 -0.368 -0.131 -0.123 -0.2178 0.9141 -0.3419 Bcc 0.0061 0.816 0.291 0.272 0.7421 -0.0724 -0.6664 Baa -0.0018 -0.950 -0.339 -0.317 0.7579 0.0477 0.6506 3 H(1) Bbb -0.0016 -0.865 -0.309 -0.289 -0.0493 0.9987 -0.0158 Bcc 0.0034 1.815 0.648 0.605 -0.6505 -0.0201 0.7593 Baa -0.0019 -1.037 -0.370 -0.346 0.5314 0.0528 0.8454 4 H(1) Bbb -0.0018 -0.973 -0.347 -0.324 0.1533 0.9756 -0.1573 Bcc 0.0038 2.010 0.717 0.670 0.8331 -0.2132 -0.5104 Baa -0.0050 -0.665 -0.237 -0.222 0.0774 0.8007 0.5941 5 C(13) Bbb -0.0042 -0.558 -0.199 -0.186 0.5476 -0.5321 0.6458 Bcc 0.0091 1.222 0.436 0.408 0.8332 0.2753 -0.4796 Baa -0.0089 -4.737 -1.690 -1.580 0.0433 0.3369 0.9406 6 H(1) Bbb -0.0068 -3.642 -1.300 -1.215 -0.2116 0.9232 -0.3209 Bcc 0.0157 8.380 2.990 2.795 0.9764 0.1851 -0.1113 Baa -0.0142 -1.911 -0.682 -0.638 0.2265 0.3855 0.8945 7 C(13) Bbb -0.0120 -1.615 -0.576 -0.539 -0.5052 0.8316 -0.2305 Bcc 0.0263 3.526 1.258 1.176 0.8327 0.3997 -0.3831 Baa -0.0055 -2.923 -1.043 -0.975 0.7904 -0.5807 0.1950 8 H(1) Bbb -0.0043 -2.289 -0.817 -0.763 -0.0869 0.2089 0.9741 Bcc 0.0098 5.211 1.860 1.738 0.6064 0.7868 -0.1147 Baa -0.0034 -1.795 -0.641 -0.599 -0.2486 0.8311 0.4975 9 H(1) Bbb -0.0025 -1.330 -0.475 -0.444 0.8688 -0.0358 0.4939 Bcc 0.0059 3.125 1.115 1.043 -0.4283 -0.5550 0.7131 Baa -0.0122 -1.639 -0.585 -0.547 0.3921 0.7043 0.5918 10 C(13) Bbb -0.0051 -0.682 -0.243 -0.228 0.8941 -0.4432 -0.0650 Bcc 0.0173 2.321 0.828 0.774 -0.2165 -0.5546 0.8035 Baa -0.0108 -5.783 -2.064 -1.929 0.8568 0.4859 0.1727 11 H(1) Bbb -0.0090 -4.811 -1.717 -1.605 -0.5123 0.8403 0.1776 Bcc 0.0199 10.594 3.780 3.534 -0.0588 -0.2406 0.9688 Baa -0.0075 -1.001 -0.357 -0.334 0.9130 -0.0023 -0.4079 12 C(13) Bbb -0.0071 -0.957 -0.341 -0.319 0.3391 0.5602 0.7558 Bcc 0.0146 1.957 0.698 0.653 -0.2267 0.8284 -0.5122 Baa -0.0043 -2.283 -0.815 -0.762 -0.6828 0.0756 0.7267 13 H(1) Bbb -0.0040 -2.145 -0.765 -0.715 0.7066 0.3213 0.6305 Bcc 0.0083 4.428 1.580 1.477 -0.1859 0.9440 -0.2728 Baa -0.0025 -1.358 -0.485 -0.453 0.9018 0.3804 0.2052 14 H(1) Bbb -0.0023 -1.247 -0.445 -0.416 -0.4134 0.6205 0.6664 Bcc 0.0049 2.605 0.930 0.869 0.1262 -0.6858 0.7168 Baa -0.0051 -2.697 -0.962 -0.900 -0.1634 0.5607 0.8117 15 H(1) Bbb -0.0046 -2.438 -0.870 -0.813 0.7930 0.5641 -0.2301 Bcc 0.0096 5.135 1.832 1.713 -0.5870 0.6061 -0.5368 Baa -0.0052 0.375 0.134 0.125 -0.2516 0.9307 -0.2654 16 O(17) Bbb -0.0045 0.325 0.116 0.109 0.1137 0.3008 0.9469 Bcc 0.0097 -0.700 -0.250 -0.234 0.9611 0.2081 -0.1815 Baa -0.0019 0.136 0.048 0.045 -0.2219 0.4512 0.8644 17 O(17) Bbb -0.0013 0.093 0.033 0.031 -0.3873 0.7728 -0.5028 Bcc 0.0032 -0.228 -0.082 -0.076 0.8949 0.4463 -0.0033 Baa -0.0010 -0.560 -0.200 -0.187 0.1096 -0.0987 0.9891 18 H(1) Bbb -0.0010 -0.541 -0.193 -0.180 -0.5454 0.8259 0.1428 Bcc 0.0021 1.100 0.393 0.367 0.8310 0.5551 -0.0367 Baa -0.8748 63.297 22.586 21.114 -0.2631 0.9280 0.2637 19 O(17) Bbb -0.7884 57.046 20.355 19.029 -0.2378 -0.3273 0.9145 Bcc 1.6631 -120.343 -42.941 -40.142 0.9350 0.1779 0.3068 Baa -1.5221 110.140 39.301 36.739 -0.1241 0.9747 -0.1861 20 O(17) Bbb -1.4787 107.000 38.180 35.691 -0.3231 0.1376 0.9363 Bcc 3.0009 -217.140 -77.481 -72.430 0.9382 0.1764 0.2978 --------------------------------------------------------------------------------- 1\1\GINC-NODE363\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.215925 8908,2.0491143814,1.1941830615\C,-1.1346720397,1.4659462741,1.20568878 75\H,-1.2620043015,1.0224350553,2.1942273875\H,-1.9677615178,2.1401550 092,1.0171840593\C,-1.079199905,0.3962500211,0.133136869\H,-0.91690426 34,0.8588678806,-0.8423247697\C,-0.0288197953,-0.6811890268,0.38864151 8\H,-0.1320600704,-1.4603690212,-0.3686921585\H,-0.2354087139,-1.13731 33258,1.3608100007\C,1.4188811416,-0.2173955028,0.3994896978\H,1.56968 76182,0.6091653588,1.0923926774\C,2.3911506313,-1.3434788406,0.6771689 543\H,2.2828504041,-2.1370452474,-0.0621615102\H,2.192095015,-1.763727 7758,1.662088403\H,3.4179727624,-0.983125849,0.6552595298\O,-2.3834232 695,-0.1821745773,0.1332821491\O,-2.5198319563,-0.9707538585,-1.047898 1088\H,-2.6708120944,-1.8443015662,-0.6752515835\O,1.7747545175,0.3047 022758,-0.9168418413\O,1.5444427278,1.5801373352,-1.0258171226\\Versio n=EM64L-G09RevD.01\State=2-A\HF=-497.8646278\S2=0.754664\S2-1=0.\S2A=0 .750014\RMSD=6.817e-09\RMSF=1.059e-05\Dipole=0.3809049,-0.9951946,1.07 3717\Quadrupole=-2.385729,3.4714997,-1.0857707,-0.4907031,1.925346,1.4 739698\PG=C01 [X(C5H11O4)]\\@ REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903) Job cpu time: 2 days 6 hours 15 minutes 30.3 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 04:05:31 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-r017.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.2159258908,2.0491143814,1.1941830615 C,0,-1.1346720397,1.4659462741,1.2056887875 H,0,-1.2620043015,1.0224350553,2.1942273875 H,0,-1.9677615178,2.1401550092,1.0171840593 C,0,-1.079199905,0.3962500211,0.133136869 H,0,-0.9169042634,0.8588678806,-0.8423247697 C,0,-0.0288197953,-0.6811890268,0.388641518 H,0,-0.1320600704,-1.4603690212,-0.3686921585 H,0,-0.2354087139,-1.1373133258,1.3608100007 C,0,1.4188811416,-0.2173955028,0.3994896978 H,0,1.5696876182,0.6091653588,1.0923926774 C,0,2.3911506313,-1.3434788406,0.6771689543 H,0,2.2828504041,-2.1370452474,-0.0621615102 H,0,2.192095015,-1.7637277758,1.662088403 H,0,3.4179727624,-0.983125849,0.6552595298 O,0,-2.3834232695,-0.1821745773,0.1332821491 O,0,-2.5198319563,-0.9707538585,-1.0478981088 H,0,-2.6708120944,-1.8443015662,-0.6752515835 O,0,1.7747545175,0.3047022758,-0.9168418413 O,0,1.5444427278,1.5801373352,-1.0258171226 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0909 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0882 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5158 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5263 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4267 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0915 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0935 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5202 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5134 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4601 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.09 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0884 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4268 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9616 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.3006 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 109.0246 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.2091 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.8637 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6326 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.0106 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0398 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.793 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 113.8852 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 104.6299 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.2677 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 107.9254 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 110.0534 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.8261 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.2559 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 116.1807 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.5305 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.2291 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 107.5065 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 111.5896 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 112.7115 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 109.5578 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 111.0401 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.5719 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 105.9551 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.6972 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.6087 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.8564 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.3182 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.7305 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.5636 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.143 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.3192 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.5208 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -57.3768 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 66.8179 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -172.9719 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -178.0433 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -53.8486 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 66.3616 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 61.6648 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -174.1405 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -53.9303 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 173.9399 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 57.3521 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -63.655 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -62.1213 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -178.7091 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) 60.2838 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 56.8297 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -59.7581 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 179.2347 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 166.3955 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 49.5064 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -70.8686 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 53.5028 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 179.2486 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -63.046 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 176.2211 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -58.0331 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) 59.6724 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -67.9035 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 57.8423 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 175.5477 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 57.9413 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -61.4821 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 178.6908 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -176.0166 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 64.56 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -55.2671 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -61.8669 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 178.7097 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 58.8826 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 90.1136 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -30.1756 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -148.0352 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 118.9282 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.215926 2.049114 1.194183 2 6 0 -1.134672 1.465946 1.205689 3 1 0 -1.262004 1.022435 2.194227 4 1 0 -1.967762 2.140155 1.017184 5 6 0 -1.079200 0.396250 0.133137 6 1 0 -0.916904 0.858868 -0.842325 7 6 0 -0.028820 -0.681189 0.388642 8 1 0 -0.132060 -1.460369 -0.368692 9 1 0 -0.235409 -1.137313 1.360810 10 6 0 1.418881 -0.217396 0.399490 11 1 0 1.569688 0.609165 1.092393 12 6 0 2.391151 -1.343479 0.677169 13 1 0 2.282850 -2.137045 -0.062162 14 1 0 2.192095 -1.763728 1.662088 15 1 0 3.417973 -0.983126 0.655260 16 8 0 -2.383423 -0.182175 0.133282 17 8 0 -2.519832 -0.970754 -1.047898 18 1 0 -2.670812 -1.844302 -0.675252 19 8 0 1.774755 0.304702 -0.916842 20 8 0 1.544443 1.580137 -1.025817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088261 0.000000 3 H 1.774384 1.090928 0.000000 4 H 1.763107 1.088177 1.769978 0.000000 5 C 2.145465 1.515815 2.161856 2.147623 0.000000 6 H 2.460777 2.147167 3.060473 2.490737 1.091733 7 C 2.852799 2.549640 2.771862 3.480595 1.526256 8 H 3.842667 3.470912 3.742946 4.272496 2.143814 9 H 3.190841 2.758568 2.532389 3.723026 2.137985 10 C 2.905374 3.162946 3.456213 4.172402 2.586100 11 H 2.296134 2.839097 3.066482 3.855273 2.825263 12 C 4.309738 4.539122 4.609182 5.590298 3.919944 13 H 5.034503 5.125276 5.257338 6.125939 4.214156 14 H 4.533792 4.659021 4.469528 5.741133 4.207680 15 H 4.763417 5.198798 5.319105 6.236346 4.732848 16 O 3.286671 2.329321 2.637453 2.519379 1.426735 17 O 4.410727 3.596502 4.008280 3.774533 2.310620 18 H 4.967891 4.105533 4.293813 4.385717 2.864750 19 O 3.385588 3.783964 4.406336 4.595190 3.042350 20 O 2.871800 3.488598 4.307652 4.101591 3.102944 6 7 8 9 10 6 H 0.000000 7 C 2.162348 0.000000 8 H 2.493826 1.091483 0.000000 9 H 3.050078 1.093545 1.762448 0.000000 10 C 2.855931 1.520217 2.130846 2.122984 0.000000 11 H 3.160478 2.171522 3.051833 2.525987 1.089064 12 C 4.254694 2.525497 2.733877 2.721890 1.513432 13 H 4.452256 2.768855 2.526587 3.060382 2.155138 14 H 4.776607 2.779572 3.101257 2.525062 2.140831 15 H 4.942354 3.470249 3.725449 3.724080 2.155952 16 O 2.046034 2.420409 2.637119 2.651996 3.811775 17 O 2.441138 2.890093 2.530316 3.323884 4.263325 18 H 3.226644 3.076495 2.585855 3.252164 4.530727 19 O 2.749123 2.434984 2.655539 3.362717 1.460124 20 O 2.571406 3.096683 3.533717 4.030930 2.297475 11 12 13 14 15 11 H 0.000000 12 C 2.158711 0.000000 13 H 3.063212 1.089994 0.000000 14 H 2.518445 1.089173 1.766533 0.000000 15 H 2.478434 1.088438 1.770516 1.767999 0.000000 16 O 4.144056 4.943784 5.062986 5.076803 5.879641 17 O 4.878643 5.218480 5.039610 5.493186 6.177251 18 H 5.208253 5.263395 5.000035 5.396065 6.291676 19 O 2.042492 2.374303 2.636431 3.332185 2.613459 20 O 2.330287 3.487780 3.910412 4.338862 3.592555 16 17 18 19 20 16 O 0.000000 17 O 1.426763 0.000000 18 H 1.870557 0.961637 0.000000 19 O 4.316278 4.481901 4.943647 0.000000 20 O 4.458406 4.798527 5.442247 1.300636 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.178052 2.024623 1.201271 2 6 0 -1.099840 1.446312 1.214532 3 1 0 -1.221034 0.992878 2.199334 4 1 0 -1.930830 2.126980 1.040531 5 6 0 -1.059506 0.387939 0.130136 6 1 0 -0.903132 0.860150 -0.841689 7 6 0 -0.012862 -0.697819 0.364917 8 1 0 -0.126914 -1.468236 -0.399795 9 1 0 -0.213519 -1.163263 1.333905 10 6 0 1.437394 -0.241958 0.368118 11 1 0 1.598711 0.576274 1.068498 12 6 0 2.405857 -1.376176 0.625231 13 1 0 2.286822 -2.161145 -0.121589 14 1 0 2.213039 -1.805925 1.607287 15 1 0 3.434407 -1.021133 0.598237 16 8 0 -2.366823 -0.183433 0.135449 17 8 0 -2.517762 -0.958509 -1.052881 18 1 0 -2.670286 -1.835192 -0.688315 19 8 0 1.784709 0.292356 -0.945594 20 8 0 1.560442 1.570110 -1.038884 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2160237 0.9514668 0.8708729 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 497.8160581973 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 = 497.8038497123 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.89D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r017.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 = 0.7547 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) = -497.864627783 A.U. after 1 cycles NFock= 1 Conv=0.43D-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 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 0.84212735D+02 **** Warning!!: The largest beta MO coefficient is 0.84336582D+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= 6.69D+01 1.75D+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= 9.75D+00 2.91D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 8.63D-01 1.46D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.26D-02 1.56D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.77D-04 1.15D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.36D-06 1.05D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.26D-08 9.10D-06. 42 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.56D-10 1.07D-06. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.75D-12 1.04D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.05D-14 9.26D-09. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.20D-15 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 470 with 63 vectors. Isotropic polarizability for W= 0.000000 83.06 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 -- -19.37522 -19.32409 -19.31374 -19.31183 -10.36422 Alpha occ. eigenvalues -- -10.34605 -10.30030 -10.29794 -10.28206 -1.31026 Alpha occ. eigenvalues -- -1.23719 -1.02519 -0.99809 -0.89200 -0.85031 Alpha occ. eigenvalues -- -0.80514 -0.72484 -0.68628 -0.64292 -0.62732 Alpha occ. eigenvalues -- -0.60630 -0.58764 -0.56443 -0.55059 -0.54029 Alpha occ. eigenvalues -- -0.51449 -0.50274 -0.49035 -0.48275 -0.47402 Alpha occ. eigenvalues -- -0.45124 -0.44678 -0.43120 -0.40092 -0.36991 Alpha occ. eigenvalues -- -0.36569 -0.35014 Alpha virt. eigenvalues -- 0.02507 0.03263 0.03728 0.04350 0.05095 Alpha virt. eigenvalues -- 0.05752 0.05872 0.06581 0.06777 0.07832 Alpha virt. eigenvalues -- 0.08304 0.09822 0.10582 0.10809 0.10943 Alpha virt. eigenvalues -- 0.11554 0.12100 0.12556 0.12710 0.13383 Alpha virt. eigenvalues -- 0.13452 0.13660 0.14039 0.14866 0.15041 Alpha virt. eigenvalues -- 0.15546 0.15933 0.16197 0.16508 0.17392 Alpha virt. eigenvalues -- 0.18658 0.18971 0.19814 0.20389 0.20558 Alpha virt. eigenvalues -- 0.21057 0.21431 0.22349 0.22590 0.23604 Alpha virt. eigenvalues -- 0.23817 0.24680 0.25437 0.25667 0.25809 Alpha virt. eigenvalues -- 0.26040 0.26438 0.26733 0.27410 0.27772 Alpha virt. eigenvalues -- 0.28489 0.28898 0.28961 0.29558 0.29878 Alpha virt. eigenvalues -- 0.30553 0.31146 0.31491 0.32465 0.32667 Alpha virt. eigenvalues -- 0.33068 0.33415 0.34560 0.34724 0.34998 Alpha virt. eigenvalues -- 0.36081 0.37094 0.37217 0.37469 0.38079 Alpha virt. eigenvalues -- 0.38725 0.39418 0.39852 0.40288 0.40594 Alpha virt. eigenvalues -- 0.40891 0.41068 0.41643 0.41795 0.42194 Alpha virt. eigenvalues -- 0.42511 0.43319 0.43760 0.44167 0.44655 Alpha virt. eigenvalues -- 0.45109 0.45631 0.45704 0.46148 0.46540 Alpha virt. eigenvalues -- 0.46896 0.47570 0.48056 0.49204 0.49793 Alpha virt. eigenvalues -- 0.50214 0.50878 0.51678 0.52613 0.53106 Alpha virt. eigenvalues -- 0.53362 0.53813 0.54191 0.55536 0.55606 Alpha virt. eigenvalues -- 0.56223 0.56969 0.57432 0.57664 0.58186 Alpha virt. eigenvalues -- 0.59267 0.59893 0.60218 0.60861 0.61453 Alpha virt. eigenvalues -- 0.62541 0.62942 0.63588 0.64608 0.65359 Alpha virt. eigenvalues -- 0.65680 0.67309 0.67483 0.68423 0.68781 Alpha virt. eigenvalues -- 0.70045 0.70206 0.71996 0.72918 0.73577 Alpha virt. eigenvalues -- 0.74601 0.74718 0.74872 0.75432 0.77008 Alpha virt. eigenvalues -- 0.77705 0.78397 0.79131 0.79366 0.79832 Alpha virt. eigenvalues -- 0.80263 0.80891 0.81820 0.82163 0.82554 Alpha virt. eigenvalues -- 0.83656 0.83804 0.84331 0.85010 0.86541 Alpha virt. eigenvalues -- 0.86860 0.87144 0.88106 0.88393 0.88955 Alpha virt. eigenvalues -- 0.89748 0.90030 0.90959 0.91505 0.92287 Alpha virt. eigenvalues -- 0.92624 0.93397 0.93566 0.94368 0.94639 Alpha virt. eigenvalues -- 0.95550 0.95816 0.96702 0.97102 0.98145 Alpha virt. eigenvalues -- 0.98684 1.00124 1.00470 1.00870 1.01312 Alpha virt. eigenvalues -- 1.02532 1.02995 1.03535 1.03922 1.04810 Alpha virt. eigenvalues -- 1.05245 1.05828 1.06332 1.06932 1.07624 Alpha virt. eigenvalues -- 1.07937 1.08549 1.09506 1.09704 1.10904 Alpha virt. eigenvalues -- 1.11490 1.12216 1.12338 1.12905 1.13673 Alpha virt. eigenvalues -- 1.15181 1.15404 1.16322 1.17334 1.17518 Alpha virt. eigenvalues -- 1.18278 1.19145 1.19935 1.20600 1.21303 Alpha virt. eigenvalues -- 1.22250 1.23050 1.24371 1.24463 1.25987 Alpha virt. eigenvalues -- 1.26497 1.27653 1.28007 1.29073 1.29092 Alpha virt. eigenvalues -- 1.31029 1.31731 1.32427 1.33105 1.33865 Alpha virt. eigenvalues -- 1.35000 1.35672 1.36458 1.37653 1.38088 Alpha virt. eigenvalues -- 1.39292 1.39517 1.40696 1.41313 1.41979 Alpha virt. eigenvalues -- 1.42445 1.43767 1.44465 1.45933 1.46766 Alpha virt. eigenvalues -- 1.47745 1.48671 1.50053 1.50285 1.51121 Alpha virt. eigenvalues -- 1.51479 1.52861 1.53091 1.53678 1.54745 Alpha virt. eigenvalues -- 1.55133 1.55792 1.56129 1.56716 1.57458 Alpha virt. eigenvalues -- 1.59035 1.59630 1.59881 1.60571 1.61077 Alpha virt. eigenvalues -- 1.61943 1.62417 1.62951 1.63822 1.64184 Alpha virt. eigenvalues -- 1.64983 1.66808 1.66817 1.67380 1.68993 Alpha virt. eigenvalues -- 1.69530 1.69774 1.70867 1.71353 1.72029 Alpha virt. eigenvalues -- 1.74097 1.74177 1.74433 1.75182 1.75768 Alpha virt. eigenvalues -- 1.76762 1.77397 1.78415 1.79082 1.81105 Alpha virt. eigenvalues -- 1.81761 1.82376 1.83712 1.83925 1.84883 Alpha virt. eigenvalues -- 1.86663 1.87005 1.87138 1.88747 1.90239 Alpha virt. eigenvalues -- 1.90432 1.91690 1.92166 1.93131 1.94760 Alpha virt. eigenvalues -- 1.95270 1.96297 1.96792 2.00054 2.00453 Alpha virt. eigenvalues -- 2.01844 2.03394 2.03742 2.03821 2.04914 Alpha virt. eigenvalues -- 2.07044 2.07495 2.08632 2.09923 2.10428 Alpha virt. eigenvalues -- 2.10822 2.11972 2.13170 2.13871 2.14349 Alpha virt. eigenvalues -- 2.15498 2.15930 2.17357 2.18440 2.19459 Alpha virt. eigenvalues -- 2.20326 2.21222 2.22226 2.23026 2.24704 Alpha virt. eigenvalues -- 2.25928 2.26939 2.29209 2.29505 2.31845 Alpha virt. eigenvalues -- 2.32084 2.33191 2.33746 2.35236 2.35800 Alpha virt. eigenvalues -- 2.37772 2.38200 2.40228 2.40589 2.41345 Alpha virt. eigenvalues -- 2.43284 2.44419 2.45829 2.47725 2.48523 Alpha virt. eigenvalues -- 2.51173 2.51912 2.52425 2.53413 2.55671 Alpha virt. eigenvalues -- 2.56077 2.58410 2.60427 2.60773 2.62793 Alpha virt. eigenvalues -- 2.67024 2.67423 2.68758 2.70555 2.72099 Alpha virt. eigenvalues -- 2.73049 2.75195 2.77358 2.78623 2.80102 Alpha virt. eigenvalues -- 2.82719 2.83982 2.85227 2.87960 2.89127 Alpha virt. eigenvalues -- 2.92835 2.93889 2.96597 2.97528 2.99276 Alpha virt. eigenvalues -- 3.02185 3.03052 3.04284 3.06850 3.07514 Alpha virt. eigenvalues -- 3.11796 3.14868 3.17280 3.18422 3.21564 Alpha virt. eigenvalues -- 3.22159 3.24630 3.25334 3.26782 3.28431 Alpha virt. eigenvalues -- 3.28993 3.30037 3.31391 3.32605 3.33380 Alpha virt. eigenvalues -- 3.35992 3.36803 3.38260 3.39144 3.43384 Alpha virt. eigenvalues -- 3.44044 3.45188 3.46587 3.47023 3.48963 Alpha virt. eigenvalues -- 3.50435 3.50929 3.51497 3.52768 3.53282 Alpha virt. eigenvalues -- 3.56472 3.57567 3.58401 3.59646 3.61569 Alpha virt. eigenvalues -- 3.62891 3.64258 3.64616 3.65435 3.66926 Alpha virt. eigenvalues -- 3.67509 3.68897 3.70649 3.71673 3.72898 Alpha virt. eigenvalues -- 3.73622 3.75716 3.77742 3.78366 3.80157 Alpha virt. eigenvalues -- 3.81306 3.82608 3.83487 3.85350 3.87104 Alpha virt. eigenvalues -- 3.89631 3.91166 3.92831 3.93069 3.93665 Alpha virt. eigenvalues -- 3.95060 3.97132 3.98404 4.00104 4.01747 Alpha virt. eigenvalues -- 4.02134 4.03126 4.04853 4.05821 4.06443 Alpha virt. eigenvalues -- 4.07835 4.08047 4.09150 4.09429 4.11484 Alpha virt. eigenvalues -- 4.12828 4.15518 4.16031 4.17431 4.17891 Alpha virt. eigenvalues -- 4.19213 4.22375 4.24242 4.24497 4.25408 Alpha virt. eigenvalues -- 4.26899 4.29794 4.31051 4.33257 4.33958 Alpha virt. eigenvalues -- 4.37319 4.39113 4.39800 4.40427 4.42321 Alpha virt. eigenvalues -- 4.42616 4.43851 4.47708 4.49733 4.50647 Alpha virt. eigenvalues -- 4.51492 4.52148 4.54682 4.55425 4.57176 Alpha virt. eigenvalues -- 4.58870 4.60298 4.61740 4.63085 4.64559 Alpha virt. eigenvalues -- 4.65206 4.68208 4.68591 4.68942 4.70149 Alpha virt. eigenvalues -- 4.71987 4.72904 4.74491 4.76983 4.78362 Alpha virt. eigenvalues -- 4.79504 4.84319 4.84550 4.87459 4.89323 Alpha virt. eigenvalues -- 4.91140 4.92490 4.93868 4.95137 4.98710 Alpha virt. eigenvalues -- 5.00180 5.00716 5.02484 5.04115 5.05538 Alpha virt. eigenvalues -- 5.06078 5.07680 5.08716 5.10866 5.12533 Alpha virt. eigenvalues -- 5.14270 5.15945 5.18677 5.19248 5.20312 Alpha virt. eigenvalues -- 5.20629 5.22879 5.23771 5.27013 5.27680 Alpha virt. eigenvalues -- 5.28402 5.29830 5.30983 5.32503 5.35277 Alpha virt. eigenvalues -- 5.37087 5.41489 5.42080 5.42957 5.47057 Alpha virt. eigenvalues -- 5.50243 5.53055 5.55042 5.56501 5.58685 Alpha virt. eigenvalues -- 5.60131 5.62555 5.66319 5.68978 5.70698 Alpha virt. eigenvalues -- 5.77860 5.79221 5.82120 5.85466 5.88125 Alpha virt. eigenvalues -- 5.88636 5.91799 5.93536 5.95339 5.96485 Alpha virt. eigenvalues -- 6.00225 6.01874 6.04180 6.07135 6.08969 Alpha virt. eigenvalues -- 6.18743 6.21264 6.25221 6.27446 6.28510 Alpha virt. eigenvalues -- 6.31515 6.33385 6.35173 6.41774 6.43245 Alpha virt. eigenvalues -- 6.47896 6.48157 6.50541 6.51609 6.54842 Alpha virt. eigenvalues -- 6.57087 6.59211 6.60919 6.63777 6.64753 Alpha virt. eigenvalues -- 6.65720 6.67982 6.68520 6.73310 6.75298 Alpha virt. eigenvalues -- 6.82439 6.83017 6.84024 6.87976 6.90418 Alpha virt. eigenvalues -- 6.92081 6.94809 6.97338 6.99249 7.01941 Alpha virt. eigenvalues -- 7.02966 7.09560 7.10716 7.15258 7.19546 Alpha virt. eigenvalues -- 7.20285 7.25070 7.26467 7.28761 7.36406 Alpha virt. eigenvalues -- 7.38857 7.48335 7.50467 7.57076 7.74161 Alpha virt. eigenvalues -- 7.81850 7.88728 7.93239 8.20774 8.33994 Alpha virt. eigenvalues -- 8.37224 13.75486 15.03144 15.29549 15.53421 Alpha virt. eigenvalues -- 17.52556 17.55019 17.67786 18.11435 19.08699 Beta occ. eigenvalues -- -19.36612 -19.31371 -19.31183 -19.30738 -10.36454 Beta occ. eigenvalues -- -10.34605 -10.30002 -10.29787 -10.28207 -1.28170 Beta occ. eigenvalues -- -1.23714 -1.02486 -0.97388 -0.88080 -0.84296 Beta occ. eigenvalues -- -0.80454 -0.72051 -0.68376 -0.64008 -0.61388 Beta occ. eigenvalues -- -0.58695 -0.57592 -0.55666 -0.54124 -0.52502 Beta occ. eigenvalues -- -0.50636 -0.49939 -0.48258 -0.47728 -0.46718 Beta occ. eigenvalues -- -0.44802 -0.43671 -0.43006 -0.40025 -0.35163 Beta occ. eigenvalues -- -0.34929 Beta virt. eigenvalues -- -0.03336 0.02514 0.03287 0.03731 0.04370 Beta virt. eigenvalues -- 0.05136 0.05775 0.05890 0.06582 0.06789 Beta virt. eigenvalues -- 0.07844 0.08331 0.09834 0.10584 0.10893 Beta virt. eigenvalues -- 0.11001 0.11635 0.12108 0.12636 0.12722 Beta virt. eigenvalues -- 0.13405 0.13469 0.13711 0.14085 0.14955 Beta virt. eigenvalues -- 0.15080 0.15804 0.15955 0.16236 0.16525 Beta virt. eigenvalues -- 0.17478 0.18764 0.19053 0.19970 0.20435 Beta virt. eigenvalues -- 0.20630 0.21388 0.21500 0.22440 0.22726 Beta virt. eigenvalues -- 0.23655 0.24016 0.24930 0.25487 0.25730 Beta virt. eigenvalues -- 0.25896 0.26270 0.26472 0.26814 0.27474 Beta virt. eigenvalues -- 0.27837 0.28588 0.28947 0.29112 0.29608 Beta virt. eigenvalues -- 0.29924 0.30687 0.31172 0.31651 0.32572 Beta virt. eigenvalues -- 0.32713 0.33095 0.33481 0.34585 0.34766 Beta virt. eigenvalues -- 0.35002 0.36149 0.37126 0.37266 0.37527 Beta virt. eigenvalues -- 0.38138 0.38749 0.39469 0.39858 0.40333 Beta virt. eigenvalues -- 0.40611 0.40909 0.41143 0.41690 0.41806 Beta virt. eigenvalues -- 0.42212 0.42582 0.43366 0.43810 0.44187 Beta virt. eigenvalues -- 0.44699 0.45121 0.45642 0.45725 0.46264 Beta virt. eigenvalues -- 0.46545 0.46908 0.47606 0.48061 0.49223 Beta virt. eigenvalues -- 0.49916 0.50264 0.50905 0.51711 0.52631 Beta virt. eigenvalues -- 0.53114 0.53382 0.53820 0.54209 0.55570 Beta virt. eigenvalues -- 0.55633 0.56277 0.57000 0.57474 0.57688 Beta virt. eigenvalues -- 0.58291 0.59278 0.59916 0.60260 0.60909 Beta virt. eigenvalues -- 0.61506 0.62644 0.63051 0.63640 0.64675 Beta virt. eigenvalues -- 0.65436 0.65706 0.67359 0.67529 0.68462 Beta virt. eigenvalues -- 0.68790 0.70071 0.70251 0.72072 0.72967 Beta virt. eigenvalues -- 0.73631 0.74625 0.74814 0.74935 0.75514 Beta virt. eigenvalues -- 0.77089 0.77756 0.78552 0.79301 0.79387 Beta virt. eigenvalues -- 0.79919 0.80324 0.80907 0.81886 0.82215 Beta virt. eigenvalues -- 0.82792 0.83718 0.83897 0.84652 0.85108 Beta virt. eigenvalues -- 0.86627 0.86939 0.87182 0.88185 0.88440 Beta virt. eigenvalues -- 0.89010 0.89812 0.90142 0.91027 0.91620 Beta virt. eigenvalues -- 0.92314 0.92748 0.93457 0.93586 0.94549 Beta virt. eigenvalues -- 0.94668 0.95590 0.95895 0.96783 0.97144 Beta virt. eigenvalues -- 0.98188 0.98768 1.00178 1.00547 1.00899 Beta virt. eigenvalues -- 1.01344 1.02621 1.03152 1.03574 1.03978 Beta virt. eigenvalues -- 1.04867 1.05545 1.05952 1.06418 1.06970 Beta virt. eigenvalues -- 1.07690 1.07956 1.08630 1.09566 1.09787 Beta virt. eigenvalues -- 1.10934 1.11565 1.12277 1.12385 1.12980 Beta virt. eigenvalues -- 1.13735 1.15233 1.15430 1.16348 1.17427 Beta virt. eigenvalues -- 1.17612 1.18305 1.19188 1.19982 1.20626 Beta virt. eigenvalues -- 1.21386 1.22279 1.23121 1.24424 1.24546 Beta virt. eigenvalues -- 1.26074 1.26534 1.27851 1.28076 1.29099 Beta virt. eigenvalues -- 1.29120 1.31144 1.31909 1.32528 1.33200 Beta virt. eigenvalues -- 1.33892 1.35021 1.35719 1.36484 1.37682 Beta virt. eigenvalues -- 1.38183 1.39335 1.39599 1.40727 1.41358 Beta virt. eigenvalues -- 1.42047 1.42554 1.43850 1.44528 1.45989 Beta virt. eigenvalues -- 1.46926 1.47830 1.48810 1.50164 1.50385 Beta virt. eigenvalues -- 1.51277 1.51549 1.52952 1.53120 1.53715 Beta virt. eigenvalues -- 1.54813 1.55174 1.55821 1.56173 1.56816 Beta virt. eigenvalues -- 1.57549 1.59046 1.59671 1.59937 1.60634 Beta virt. eigenvalues -- 1.61123 1.62014 1.62434 1.63020 1.63873 Beta virt. eigenvalues -- 1.64215 1.65085 1.66865 1.66932 1.67412 Beta virt. eigenvalues -- 1.69147 1.69585 1.69836 1.70947 1.71403 Beta virt. eigenvalues -- 1.72083 1.74159 1.74201 1.74521 1.75228 Beta virt. eigenvalues -- 1.75871 1.76822 1.77458 1.78515 1.79206 Beta virt. eigenvalues -- 1.81250 1.81810 1.82486 1.83829 1.83980 Beta virt. eigenvalues -- 1.85041 1.86792 1.87097 1.87194 1.88831 Beta virt. eigenvalues -- 1.90265 1.90512 1.91762 1.92224 1.93238 Beta virt. eigenvalues -- 1.94827 1.95419 1.96359 1.96939 2.00202 Beta virt. eigenvalues -- 2.00649 2.01997 2.03571 2.03835 2.04125 Beta virt. eigenvalues -- 2.04968 2.07199 2.07588 2.08781 2.10058 Beta virt. eigenvalues -- 2.10638 2.10909 2.12213 2.13433 2.14521 Beta virt. eigenvalues -- 2.14853 2.15946 2.16343 2.17556 2.18687 Beta virt. eigenvalues -- 2.19747 2.20829 2.21740 2.22534 2.23404 Beta virt. eigenvalues -- 2.25239 2.26229 2.27088 2.29497 2.29950 Beta virt. eigenvalues -- 2.32142 2.32252 2.33403 2.33916 2.35403 Beta virt. eigenvalues -- 2.36032 2.37950 2.38518 2.40456 2.40996 Beta virt. eigenvalues -- 2.41616 2.43548 2.44868 2.45956 2.47855 Beta virt. eigenvalues -- 2.48895 2.51528 2.52341 2.52701 2.53643 Beta virt. eigenvalues -- 2.55907 2.56212 2.58903 2.60699 2.61047 Beta virt. eigenvalues -- 2.63054 2.67141 2.67598 2.68888 2.70606 Beta virt. eigenvalues -- 2.72345 2.73262 2.75460 2.77722 2.78778 Beta virt. eigenvalues -- 2.80463 2.82949 2.84249 2.85478 2.88295 Beta virt. eigenvalues -- 2.89514 2.93032 2.94066 2.96843 2.97747 Beta virt. eigenvalues -- 2.99487 3.02448 3.03303 3.04699 3.07080 Beta virt. eigenvalues -- 3.07742 3.11933 3.14928 3.17432 3.18695 Beta virt. eigenvalues -- 3.21746 3.22262 3.24858 3.25422 3.26842 Beta virt. eigenvalues -- 3.28524 3.29260 3.30371 3.31923 3.33132 Beta virt. eigenvalues -- 3.33587 3.36398 3.36996 3.38355 3.39223 Beta virt. eigenvalues -- 3.43596 3.44066 3.45268 3.46677 3.47261 Beta virt. eigenvalues -- 3.49039 3.50525 3.51011 3.51588 3.52834 Beta virt. eigenvalues -- 3.53324 3.56514 3.57613 3.58465 3.59741 Beta virt. eigenvalues -- 3.61627 3.62945 3.64289 3.64703 3.65539 Beta virt. eigenvalues -- 3.66983 3.67579 3.68964 3.70700 3.71753 Beta virt. eigenvalues -- 3.72941 3.73645 3.75817 3.77765 3.78439 Beta virt. eigenvalues -- 3.80202 3.81351 3.82640 3.83521 3.85381 Beta virt. eigenvalues -- 3.87150 3.89672 3.91283 3.92886 3.93131 Beta virt. eigenvalues -- 3.93715 3.95113 3.97184 3.98452 4.00224 Beta virt. eigenvalues -- 4.01804 4.02218 4.03283 4.04880 4.05862 Beta virt. eigenvalues -- 4.06573 4.07954 4.08102 4.09203 4.09505 Beta virt. eigenvalues -- 4.11549 4.12866 4.15731 4.16175 4.17599 Beta virt. eigenvalues -- 4.18051 4.19288 4.22508 4.24334 4.24584 Beta virt. eigenvalues -- 4.25475 4.27014 4.29951 4.31125 4.33454 Beta virt. eigenvalues -- 4.34072 4.37495 4.39702 4.39988 4.40520 Beta virt. eigenvalues -- 4.42516 4.43025 4.44291 4.48142 4.49966 Beta virt. eigenvalues -- 4.50894 4.51945 4.52225 4.54901 4.56016 Beta virt. eigenvalues -- 4.57209 4.58985 4.60502 4.62393 4.63242 Beta virt. eigenvalues -- 4.64610 4.65417 4.68262 4.68654 4.69380 Beta virt. eigenvalues -- 4.70537 4.72292 4.73201 4.74895 4.77316 Beta virt. eigenvalues -- 4.78565 4.79843 4.84403 4.84827 4.87666 Beta virt. eigenvalues -- 4.89434 4.91248 4.92811 4.93994 4.95236 Beta virt. eigenvalues -- 4.98786 5.00353 5.00836 5.02612 5.04189 Beta virt. eigenvalues -- 5.05637 5.06115 5.07734 5.08804 5.10914 Beta virt. eigenvalues -- 5.12623 5.14410 5.16005 5.18806 5.19367 Beta virt. eigenvalues -- 5.20343 5.20692 5.22970 5.23797 5.27079 Beta virt. eigenvalues -- 5.27719 5.28453 5.29875 5.31158 5.32572 Beta virt. eigenvalues -- 5.35357 5.37116 5.41542 5.42127 5.43062 Beta virt. eigenvalues -- 5.47104 5.50303 5.53109 5.55082 5.56572 Beta virt. eigenvalues -- 5.58759 5.60220 5.62604 5.66363 5.69079 Beta virt. eigenvalues -- 5.70984 5.77997 5.79634 5.82284 5.85607 Beta virt. eigenvalues -- 5.88316 5.89518 5.91919 5.94011 5.95434 Beta virt. eigenvalues -- 5.97787 6.00989 6.02045 6.04315 6.07533 Beta virt. eigenvalues -- 6.09454 6.19067 6.23528 6.26151 6.27962 Beta virt. eigenvalues -- 6.30773 6.31648 6.34882 6.38232 6.41869 Beta virt. eigenvalues -- 6.43820 6.48420 6.48971 6.51168 6.52434 Beta virt. eigenvalues -- 6.56877 6.57308 6.59825 6.61205 6.64735 Beta virt. eigenvalues -- 6.66076 6.66587 6.68607 6.69474 6.74886 Beta virt. eigenvalues -- 6.75829 6.83677 6.87086 6.88175 6.88864 Beta virt. eigenvalues -- 6.90566 6.93762 6.94862 6.98284 6.99377 Beta virt. eigenvalues -- 7.04571 7.05646 7.10016 7.11043 7.18793 Beta virt. eigenvalues -- 7.20066 7.22445 7.26127 7.26681 7.31074 Beta virt. eigenvalues -- 7.36570 7.40400 7.49604 7.52167 7.57157 Beta virt. eigenvalues -- 7.74198 7.82748 7.88746 7.94559 8.20785 Beta virt. eigenvalues -- 8.34983 8.37266 13.78276 15.03150 15.30957 Beta virt. eigenvalues -- 15.53440 17.52593 17.55011 17.67792 18.11442 Beta virt. eigenvalues -- 19.08719 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.391815 0.304072 -0.023381 -0.035043 0.041859 -0.002152 2 C 0.304072 6.092191 0.379435 0.492737 -0.224416 -0.071549 3 H -0.023381 0.379435 0.393118 0.017484 -0.008834 -0.002128 4 H -0.035043 0.492737 0.017484 0.425058 -0.074251 -0.032225 5 C 0.041859 -0.224416 -0.008834 -0.074251 5.672467 0.331353 6 H -0.002152 -0.071549 -0.002128 -0.032225 0.331353 0.539005 7 C -0.009615 0.144815 -0.003116 0.012609 -0.122258 -0.058364 8 H 0.004744 0.024922 0.001769 0.001136 -0.101102 -0.026719 9 H 0.014612 -0.078688 -0.027165 -0.012915 -0.008636 0.023647 10 C -0.010711 -0.049189 -0.002669 -0.001381 0.020429 0.026916 11 H 0.001169 -0.003191 -0.001248 0.001459 -0.012907 -0.007621 12 C -0.003668 -0.012412 0.003342 -0.000829 0.016394 0.007003 13 H -0.001141 -0.002134 -0.000068 0.000112 0.008661 0.001576 14 H 0.000380 0.003806 0.000453 -0.000048 -0.005253 -0.001077 15 H -0.000499 -0.001486 0.000123 -0.000012 0.002773 0.000193 16 O -0.007716 0.024566 0.007892 0.037837 -0.141341 -0.076549 17 O 0.001456 -0.019310 -0.004859 -0.007611 -0.040468 -0.016545 18 H 0.000183 0.005317 0.000148 -0.000626 -0.001869 0.009915 19 O -0.001427 0.010366 0.000967 -0.001270 0.003340 0.009639 20 O -0.007864 0.001112 0.001195 0.001275 -0.003430 -0.010305 7 8 9 10 11 12 1 H -0.009615 0.004744 0.014612 -0.010711 0.001169 -0.003668 2 C 0.144815 0.024922 -0.078688 -0.049189 -0.003191 -0.012412 3 H -0.003116 0.001769 -0.027165 -0.002669 -0.001248 0.003342 4 H 0.012609 0.001136 -0.012915 -0.001381 0.001459 -0.000829 5 C -0.122258 -0.101102 -0.008636 0.020429 -0.012907 0.016394 6 H -0.058364 -0.026719 0.023647 0.026916 -0.007621 0.007003 7 C 6.094251 0.570009 0.015367 -0.200042 0.032531 0.028896 8 H 0.570009 0.605704 -0.110554 -0.127432 0.022219 -0.062649 9 H 0.015367 -0.110554 0.836678 0.081699 -0.052189 0.028504 10 C -0.200042 -0.127432 0.081699 5.927231 0.319077 -0.404048 11 H 0.032531 0.022219 -0.052189 0.319077 0.620977 -0.155279 12 C 0.028896 -0.062649 0.028504 -0.404048 -0.155279 6.417873 13 H -0.026000 -0.041326 0.008639 -0.044250 -0.016322 0.438949 14 H 0.019273 0.006768 -0.035890 0.000266 0.028480 0.353874 15 H -0.007862 -0.004782 0.002983 -0.055622 -0.033115 0.474761 16 O 0.040922 -0.002641 0.028784 -0.014131 -0.000362 -0.000024 17 O 0.019634 -0.014423 -0.024808 -0.013818 0.000920 0.001539 18 H 0.015353 0.005880 -0.007455 -0.002318 -0.000035 0.000330 19 O 0.112600 0.023057 -0.003233 -0.143566 -0.111857 0.054963 20 O 0.003288 0.002945 -0.001438 -0.033031 -0.027596 0.007420 13 14 15 16 17 18 1 H -0.001141 0.000380 -0.000499 -0.007716 0.001456 0.000183 2 C -0.002134 0.003806 -0.001486 0.024566 -0.019310 0.005317 3 H -0.000068 0.000453 0.000123 0.007892 -0.004859 0.000148 4 H 0.000112 -0.000048 -0.000012 0.037837 -0.007611 -0.000626 5 C 0.008661 -0.005253 0.002773 -0.141341 -0.040468 -0.001869 6 H 0.001576 -0.001077 0.000193 -0.076549 -0.016545 0.009915 7 C -0.026000 0.019273 -0.007862 0.040922 0.019634 0.015353 8 H -0.041326 0.006768 -0.004782 -0.002641 -0.014423 0.005880 9 H 0.008639 -0.035890 0.002983 0.028784 -0.024808 -0.007455 10 C -0.044250 0.000266 -0.055622 -0.014131 -0.013818 -0.002318 11 H -0.016322 0.028480 -0.033115 -0.000362 0.000920 -0.000035 12 C 0.438949 0.353874 0.474761 -0.000024 0.001539 0.000330 13 H 0.407786 -0.007873 -0.001709 -0.000517 0.000852 -0.000003 14 H -0.007873 0.379082 -0.012663 -0.000245 0.000646 0.000055 15 H -0.001709 -0.012663 0.398130 0.000009 0.000022 0.000045 16 O -0.000517 -0.000245 0.000009 8.778969 -0.163617 0.014259 17 O 0.000852 0.000646 0.000022 -0.163617 8.415122 0.178358 18 H -0.000003 0.000055 0.000045 0.014259 0.178358 0.608757 19 O 0.018222 -0.006946 0.020855 -0.000715 -0.000801 -0.000133 20 O -0.000593 -0.001613 -0.001645 0.002326 0.000643 0.000168 19 20 1 H -0.001427 -0.007864 2 C 0.010366 0.001112 3 H 0.000967 0.001195 4 H -0.001270 0.001275 5 C 0.003340 -0.003430 6 H 0.009639 -0.010305 7 C 0.112600 0.003288 8 H 0.023057 0.002945 9 H -0.003233 -0.001438 10 C -0.143566 -0.033031 11 H -0.111857 -0.027596 12 C 0.054963 0.007420 13 H 0.018222 -0.000593 14 H -0.006946 -0.001613 15 H 0.020855 -0.001645 16 O -0.000715 0.002326 17 O -0.000801 0.000643 18 H -0.000133 0.000168 19 O 8.600264 -0.304635 20 O -0.304635 8.738550 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001082 0.002060 -0.000332 0.000052 -0.001341 -0.001459 2 C 0.002060 -0.003530 -0.001822 -0.001889 0.001532 0.000270 3 H -0.000332 -0.001822 0.000106 0.000201 0.000283 0.000937 4 H 0.000052 -0.001889 0.000201 0.000539 -0.000236 0.001087 5 C -0.001341 0.001532 0.000283 -0.000236 0.008265 0.000809 6 H -0.001459 0.000270 0.000937 0.001087 0.000809 0.003108 7 C 0.001244 -0.004634 -0.002339 -0.000854 -0.008981 -0.007046 8 H -0.000475 -0.002598 0.000004 -0.000184 0.004581 0.003329 9 H 0.000304 0.003867 0.001167 0.000581 -0.000238 -0.001565 10 C -0.001692 0.001644 0.002187 0.001075 0.002398 0.002305 11 H 0.000303 0.004222 0.000720 0.000320 -0.001389 -0.001224 12 C 0.000391 0.001449 -0.000171 0.000008 -0.003171 -0.001240 13 H 0.000081 0.000337 0.000036 0.000006 -0.000668 -0.000254 14 H -0.000145 -0.000602 -0.000084 -0.000017 0.000671 0.000217 15 H 0.000044 0.000213 -0.000025 0.000012 -0.000299 -0.000096 16 O 0.000437 -0.000252 -0.000658 -0.000377 -0.001651 -0.001934 17 O -0.000005 -0.000037 -0.000001 0.000023 -0.000391 0.000217 18 H 0.000001 0.000092 0.000002 0.000000 0.000059 -0.000049 19 O -0.000238 -0.001755 0.000154 0.000073 0.005940 0.005987 20 O -0.000127 -0.000861 -0.000573 -0.000602 -0.002587 -0.005495 7 8 9 10 11 12 1 H 0.001244 -0.000475 0.000304 -0.001692 0.000303 0.000391 2 C -0.004634 -0.002598 0.003867 0.001644 0.004222 0.001449 3 H -0.002339 0.000004 0.001167 0.002187 0.000720 -0.000171 4 H -0.000854 -0.000184 0.000581 0.001075 0.000320 0.000008 5 C -0.008981 0.004581 -0.000238 0.002398 -0.001389 -0.003171 6 H -0.007046 0.003329 -0.001565 0.002305 -0.001224 -0.001240 7 C 0.001083 -0.023778 0.023853 0.012188 0.008954 0.013805 8 H -0.023778 0.002592 0.008504 0.011572 0.001685 -0.004836 9 H 0.023853 0.008504 -0.017767 -0.013050 -0.004523 -0.001560 10 C 0.012188 0.011572 -0.013050 0.053386 -0.001323 -0.052217 11 H 0.008954 0.001685 -0.004523 -0.001323 0.003270 -0.005687 12 C 0.013805 -0.004836 -0.001560 -0.052217 -0.005687 0.038172 13 H 0.004791 0.001199 -0.001804 0.000216 -0.000133 -0.002207 14 H -0.006705 -0.000204 0.002132 0.011603 0.001301 -0.005866 15 H 0.002383 -0.001254 0.000302 -0.028658 -0.001303 0.018226 16 O 0.003827 -0.002348 0.000524 -0.001185 0.000360 0.000683 17 O 0.000076 0.000094 0.000027 0.000260 0.000014 -0.000051 18 H 0.000073 0.000068 -0.000108 -0.000220 -0.000022 0.000004 19 O -0.019079 0.008660 -0.000038 -0.035675 -0.003585 0.014774 20 O 0.006663 -0.004405 0.001049 0.024356 -0.003926 -0.004334 13 14 15 16 17 18 1 H 0.000081 -0.000145 0.000044 0.000437 -0.000005 0.000001 2 C 0.000337 -0.000602 0.000213 -0.000252 -0.000037 0.000092 3 H 0.000036 -0.000084 -0.000025 -0.000658 -0.000001 0.000002 4 H 0.000006 -0.000017 0.000012 -0.000377 0.000023 0.000000 5 C -0.000668 0.000671 -0.000299 -0.001651 -0.000391 0.000059 6 H -0.000254 0.000217 -0.000096 -0.001934 0.000217 -0.000049 7 C 0.004791 -0.006705 0.002383 0.003827 0.000076 0.000073 8 H 0.001199 -0.000204 -0.001254 -0.002348 0.000094 0.000068 9 H -0.001804 0.002132 0.000302 0.000524 0.000027 -0.000108 10 C 0.000216 0.011603 -0.028658 -0.001185 0.000260 -0.000220 11 H -0.000133 0.001301 -0.001303 0.000360 0.000014 -0.000022 12 C -0.002207 -0.005866 0.018226 0.000683 -0.000051 0.000004 13 H -0.002366 0.001755 -0.000247 0.000099 0.000004 -0.000011 14 H 0.001755 0.000731 -0.004104 -0.000120 -0.000004 0.000008 15 H -0.000247 -0.004104 0.009464 0.000085 -0.000006 0.000001 16 O 0.000099 -0.000120 0.000085 0.003454 -0.000130 0.000116 17 O 0.000004 -0.000004 -0.000006 -0.000130 -0.000178 0.000044 18 H -0.000011 0.000008 0.000001 0.000116 0.000044 -0.000077 19 O -0.001072 -0.000784 0.009648 -0.002046 0.000145 0.000008 20 O -0.000361 0.000611 -0.001861 0.001647 -0.000200 0.000028 19 20 1 H -0.000238 -0.000127 2 C -0.001755 -0.000861 3 H 0.000154 -0.000573 4 H 0.000073 -0.000602 5 C 0.005940 -0.002587 6 H 0.005987 -0.005495 7 C -0.019079 0.006663 8 H 0.008660 -0.004405 9 H -0.000038 0.001049 10 C -0.035675 0.024356 11 H -0.003585 -0.003926 12 C 0.014774 -0.004334 13 H -0.001072 -0.000361 14 H -0.000784 0.000611 15 H 0.009648 -0.001861 16 O -0.002046 0.001647 17 O 0.000145 -0.000200 18 H 0.000008 0.000028 19 O 0.483790 -0.167830 20 O -0.167830 0.857205 Mulliken charges and spin densities: 1 2 1 H 0.342926 0.000183 2 C -1.020963 -0.002294 3 H 0.267540 -0.000208 4 H 0.176504 -0.000182 5 C 0.647490 0.003587 6 H 0.355988 -0.002094 7 C -0.682291 0.005521 8 H 0.222476 0.002209 9 H 0.322058 0.001658 10 C 0.726589 -0.010829 11 H 0.394889 -0.001964 12 C -1.194940 0.006173 13 H 0.257139 -0.000598 14 H 0.278524 0.000393 15 H 0.219500 0.002526 16 O -0.527706 0.000532 17 O -0.312932 -0.000099 18 H 0.173669 0.000017 19 O -0.279689 0.297076 20 O -0.366773 0.698395 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.233993 -0.002501 5 C 1.003478 0.001492 7 C -0.137757 0.009388 10 C 1.121478 -0.012793 12 C -0.439776 0.008493 16 O -0.527706 0.000532 17 O -0.139263 -0.000082 19 O -0.279689 0.297076 20 O -0.366773 0.698395 APT charges: 1 1 H 0.016687 2 C -0.005083 3 H -0.003288 4 H 0.008818 5 C 0.458906 6 H -0.027392 7 C -0.047767 8 H 0.002319 9 H -0.010081 10 C 0.427038 11 H -0.021845 12 C 0.003854 13 H 0.007938 14 H 0.009391 15 H -0.001559 16 O -0.328926 17 O -0.319850 18 H 0.247870 19 O -0.299495 20 O -0.117533 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.017133 5 C 0.431513 7 C -0.055529 10 C 0.405192 12 C 0.019624 16 O -0.328926 17 O -0.071980 19 O -0.299495 20 O -0.117533 Electronic spatial extent (au): = 1460.3380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9779 Y= -2.5639 Z= 2.6933 Tot= 3.8450 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.6466 YY= -50.8428 ZZ= -56.9383 XY= -0.6279 XZ= 2.6087 YZ= 2.0397 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1707 YY= 4.6331 ZZ= -1.4623 XY= -0.6279 XZ= 2.6087 YZ= 2.0397 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.5619 YYY= -12.4919 ZZZ= -3.3590 XYY= -17.7504 XXY= -13.5271 XXZ= 6.0534 XZZ= -1.4497 YZZ= -1.9460 YYZ= -2.8204 XYZ= 1.2472 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1111.1945 YYYY= -405.8994 ZZZZ= -287.8199 XXXY= 41.5677 XXXZ= 3.5324 YYYX= 39.7174 YYYZ= 10.2057 ZZZX= -1.6760 ZZZY= -4.5425 XXYY= -218.5453 XXZZ= -246.0342 YYZZ= -118.9847 XXYZ= 8.5632 YYXZ= 10.8946 ZZXY= 0.8762 N-N= 4.978038497123D+02 E-N=-2.162540918218D+03 KE= 4.950185930814D+02 Exact polarizability: 85.470 -0.739 87.635 1.688 0.167 76.064 Approx polarizability: 81.851 1.073 94.718 0.652 0.474 86.078 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00002 0.06987 0.02493 0.02331 2 C(13) -0.00026 -0.29681 -0.10591 -0.09901 3 H(1) 0.00000 -0.00585 -0.00209 -0.00195 4 H(1) -0.00001 -0.05056 -0.01804 -0.01686 5 C(13) 0.00084 0.93928 0.33516 0.31331 6 H(1) 0.00034 1.51514 0.54064 0.50540 7 C(13) 0.01181 13.28200 4.73935 4.43040 8 H(1) 0.00002 0.08042 0.02869 0.02682 9 H(1) 0.00102 4.57908 1.63393 1.52742 10 C(13) -0.01026 -11.53963 -4.11763 -3.84920 11 H(1) 0.00134 5.97216 2.13102 1.99210 12 C(13) 0.00277 3.11538 1.11164 1.03918 13 H(1) -0.00012 -0.55302 -0.19733 -0.18447 14 H(1) 0.00012 0.53624 0.19134 0.17887 15 H(1) -0.00007 -0.29130 -0.10394 -0.09717 16 O(17) 0.00039 -0.23636 -0.08434 -0.07884 17 O(17) 0.00011 -0.06857 -0.02447 -0.02287 18 H(1) 0.00000 0.00211 0.00075 0.00070 19 O(17) 0.04185 -25.37165 -9.05324 -8.46307 20 O(17) 0.03935 -23.85119 -8.51070 -7.95590 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000017 -0.003893 0.003911 2 Atom 0.001879 -0.002794 0.000915 3 Atom 0.000412 -0.001619 0.001207 4 Atom 0.002023 -0.001569 -0.000453 5 Atom 0.005048 -0.003662 -0.001386 6 Atom 0.014650 -0.006287 -0.008363 7 Atom 0.014420 -0.006241 -0.008178 8 Atom 0.000138 0.004012 -0.004150 9 Atom -0.001014 -0.000524 0.001538 10 Atom -0.005131 -0.001737 0.006868 11 Atom -0.010255 -0.007776 0.018031 12 Atom -0.006286 0.007771 -0.001486 13 Atom -0.003715 0.006955 -0.003240 14 Atom -0.002392 0.001028 0.001364 15 Atom 0.000308 0.000491 -0.000799 16 Atom 0.008555 -0.004476 -0.004078 17 Atom 0.002243 -0.000517 -0.001726 18 Atom 0.001110 -0.000066 -0.001044 19 Atom 1.348894 -0.785194 -0.563700 20 Atom 2.463593 -1.380626 -1.082967 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002109 -0.006625 0.002691 2 Atom -0.000625 -0.004616 0.000269 3 Atom 0.000060 -0.002560 -0.000082 4 Atom -0.000997 -0.002431 0.000603 5 Atom 0.002993 -0.005337 -0.002131 6 Atom 0.004043 -0.002532 -0.001115 7 Atom 0.012559 -0.012671 -0.006630 8 Atom 0.007253 -0.001161 -0.001134 9 Atom 0.002165 -0.002443 -0.003665 10 Atom 0.000719 -0.005547 -0.012942 11 Atom -0.000350 -0.001914 -0.006884 12 Atom -0.004077 0.002643 -0.009214 13 Atom -0.002148 0.000753 -0.003186 14 Atom -0.000696 0.000615 -0.003566 15 Atom -0.005005 0.004537 -0.004839 16 Atom 0.002995 -0.002518 -0.000366 17 Atom 0.001832 0.000102 -0.000239 18 Atom 0.001419 -0.000098 -0.000059 19 Atom 0.428842 0.709137 0.112630 20 Atom 0.746439 1.250574 0.243135 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0050 -2.662 -0.950 -0.888 0.8060 0.3036 0.5082 1 H(1) Bbb -0.0047 -2.522 -0.900 -0.841 -0.1120 0.9211 -0.3728 Bcc 0.0097 5.183 1.850 1.729 -0.5813 0.2436 0.7764 Baa -0.0033 -0.448 -0.160 -0.149 0.6339 0.3989 0.6626 2 C(13) Bbb -0.0027 -0.368 -0.131 -0.123 -0.2178 0.9141 -0.3419 Bcc 0.0061 0.816 0.291 0.272 0.7421 -0.0724 -0.6664 Baa -0.0018 -0.950 -0.339 -0.317 0.7579 0.0477 0.6506 3 H(1) Bbb -0.0016 -0.865 -0.309 -0.289 -0.0493 0.9987 -0.0158 Bcc 0.0034 1.815 0.648 0.605 -0.6505 -0.0201 0.7593 Baa -0.0019 -1.037 -0.370 -0.346 0.5314 0.0528 0.8454 4 H(1) Bbb -0.0018 -0.973 -0.347 -0.324 0.1533 0.9756 -0.1573 Bcc 0.0038 2.010 0.717 0.670 0.8331 -0.2132 -0.5104 Baa -0.0050 -0.665 -0.237 -0.222 0.0774 0.8007 0.5940 5 C(13) Bbb -0.0042 -0.558 -0.199 -0.186 0.5476 -0.5321 0.6458 Bcc 0.0091 1.222 0.436 0.408 0.8332 0.2753 -0.4796 Baa -0.0089 -4.737 -1.690 -1.580 0.0433 0.3369 0.9406 6 H(1) Bbb -0.0068 -3.642 -1.300 -1.215 -0.2116 0.9232 -0.3209 Bcc 0.0157 8.380 2.990 2.795 0.9764 0.1851 -0.1113 Baa -0.0142 -1.911 -0.682 -0.638 0.2265 0.3856 0.8945 7 C(13) Bbb -0.0120 -1.615 -0.576 -0.539 -0.5052 0.8316 -0.2305 Bcc 0.0263 3.526 1.258 1.176 0.8327 0.3997 -0.3831 Baa -0.0055 -2.923 -1.043 -0.975 0.7904 -0.5807 0.1950 8 H(1) Bbb -0.0043 -2.289 -0.817 -0.763 -0.0869 0.2089 0.9741 Bcc 0.0098 5.211 1.860 1.738 0.6064 0.7868 -0.1147 Baa -0.0034 -1.795 -0.641 -0.599 -0.2486 0.8311 0.4975 9 H(1) Bbb -0.0025 -1.330 -0.475 -0.444 0.8688 -0.0358 0.4939 Bcc 0.0059 3.125 1.115 1.043 -0.4283 -0.5550 0.7131 Baa -0.0122 -1.639 -0.585 -0.547 0.3921 0.7043 0.5918 10 C(13) Bbb -0.0051 -0.682 -0.243 -0.228 0.8941 -0.4432 -0.0650 Bcc 0.0173 2.321 0.828 0.774 -0.2165 -0.5546 0.8035 Baa -0.0108 -5.783 -2.064 -1.929 0.8568 0.4859 0.1727 11 H(1) Bbb -0.0090 -4.811 -1.717 -1.605 -0.5123 0.8403 0.1776 Bcc 0.0199 10.594 3.780 3.534 -0.0588 -0.2406 0.9688 Baa -0.0075 -1.001 -0.357 -0.334 0.9130 -0.0023 -0.4079 12 C(13) Bbb -0.0071 -0.957 -0.341 -0.319 0.3391 0.5602 0.7558 Bcc 0.0146 1.957 0.698 0.653 -0.2267 0.8284 -0.5122 Baa -0.0043 -2.283 -0.815 -0.762 -0.6828 0.0756 0.7267 13 H(1) Bbb -0.0040 -2.145 -0.765 -0.715 0.7066 0.3213 0.6305 Bcc 0.0083 4.428 1.580 1.477 -0.1859 0.9440 -0.2728 Baa -0.0025 -1.358 -0.485 -0.453 0.9018 0.3804 0.2052 14 H(1) Bbb -0.0023 -1.247 -0.445 -0.416 -0.4134 0.6205 0.6664 Bcc 0.0049 2.605 0.930 0.869 0.1262 -0.6858 0.7168 Baa -0.0051 -2.697 -0.962 -0.900 -0.1634 0.5607 0.8117 15 H(1) Bbb -0.0046 -2.438 -0.870 -0.813 0.7930 0.5641 -0.2301 Bcc 0.0096 5.135 1.832 1.713 -0.5870 0.6061 -0.5368 Baa -0.0052 0.375 0.134 0.125 -0.2516 0.9307 -0.2654 16 O(17) Bbb -0.0045 0.325 0.116 0.109 0.1137 0.3007 0.9469 Bcc 0.0097 -0.700 -0.250 -0.234 0.9611 0.2081 -0.1815 Baa -0.0019 0.136 0.048 0.045 -0.2219 0.4512 0.8644 17 O(17) Bbb -0.0013 0.093 0.033 0.031 -0.3873 0.7728 -0.5028 Bcc 0.0032 -0.228 -0.082 -0.076 0.8949 0.4463 -0.0033 Baa -0.0010 -0.560 -0.200 -0.187 0.1096 -0.0987 0.9891 18 H(1) Bbb -0.0010 -0.541 -0.193 -0.180 -0.5454 0.8259 0.1428 Bcc 0.0021 1.100 0.393 0.367 0.8310 0.5551 -0.0367 Baa -0.8748 63.297 22.586 21.114 -0.2631 0.9280 0.2637 19 O(17) Bbb -0.7884 57.046 20.355 19.029 -0.2378 -0.3273 0.9145 Bcc 1.6631 -120.343 -42.941 -40.142 0.9350 0.1779 0.3068 Baa -1.5221 110.140 39.301 36.739 -0.1241 0.9747 -0.1861 20 O(17) Bbb -1.4787 107.000 38.180 35.691 -0.3231 0.1376 0.9363 Bcc 3.0009 -217.140 -77.481 -72.430 0.9382 0.1764 0.2978 --------------------------------------------------------------------------------- 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 --- -5.0558 -0.0009 -0.0008 0.0009 6.5267 12.7085 Low frequencies --- 54.2551 86.2896 98.5569 Diagonal vibrational polarizability: 77.8564294 5.3792799 10.9237945 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 -- 54.0800 86.2768 98.4894 Red. masses -- 5.6255 4.1932 5.3693 Frc consts -- 0.0097 0.0184 0.0307 IR Inten -- 0.5335 0.8268 0.6664 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.10 0.34 -0.03 -0.05 0.18 0.07 0.04 -0.02 2 6 -0.05 -0.10 0.23 -0.10 0.05 0.03 0.02 0.13 -0.10 3 1 -0.10 -0.21 0.17 -0.33 0.11 0.02 -0.16 0.21 -0.09 4 1 -0.04 -0.08 0.26 0.01 0.13 -0.17 0.10 0.19 -0.26 5 6 0.01 0.02 0.11 0.01 -0.01 0.09 0.07 0.05 -0.02 6 1 0.04 0.13 0.17 0.13 -0.06 0.08 0.12 -0.02 -0.05 7 6 0.03 0.02 0.04 -0.01 0.01 0.25 0.03 0.04 0.10 8 1 0.03 0.05 0.02 -0.10 -0.14 0.41 -0.02 -0.03 0.18 9 1 0.06 -0.02 0.03 0.07 0.20 0.36 0.01 0.15 0.15 10 6 0.03 0.04 0.01 -0.01 -0.01 -0.01 0.06 -0.06 0.05 11 1 0.02 0.11 -0.06 0.11 0.04 -0.08 0.16 -0.15 0.14 12 6 0.04 0.08 0.14 0.03 0.00 -0.12 -0.02 -0.17 -0.15 13 1 0.04 -0.02 0.24 -0.07 -0.01 -0.08 -0.11 -0.05 -0.26 14 1 0.07 0.20 0.19 0.17 0.02 -0.08 -0.02 -0.31 -0.21 15 1 0.04 0.08 0.07 0.03 0.01 -0.27 0.01 -0.26 -0.13 16 8 0.03 -0.02 -0.02 0.01 0.00 -0.06 0.06 0.06 -0.06 17 8 0.09 0.21 -0.17 0.16 0.00 -0.08 0.15 -0.05 0.00 18 1 0.08 0.14 -0.35 0.02 0.02 -0.10 0.05 0.00 0.08 19 8 0.04 -0.09 -0.03 -0.26 -0.07 -0.10 0.05 0.05 0.10 20 8 -0.22 -0.15 -0.25 0.15 0.01 0.03 -0.39 -0.03 0.06 4 5 6 A A A Frequencies -- 132.5647 173.7246 209.8800 Red. masses -- 4.4865 4.0238 1.2030 Frc consts -- 0.0465 0.0716 0.0312 IR Inten -- 4.6032 2.9882 0.4749 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.01 0.29 0.20 -0.08 -0.05 -0.18 0.36 -0.42 2 6 -0.09 -0.05 0.20 0.21 -0.09 0.02 0.04 0.03 -0.01 3 1 -0.07 -0.22 0.12 0.32 -0.14 0.01 0.60 0.06 0.07 4 1 -0.11 -0.05 0.31 0.19 -0.07 0.16 -0.28 -0.28 0.28 5 6 -0.03 0.13 0.02 0.08 -0.03 -0.04 -0.01 0.00 0.01 6 1 0.00 0.28 0.10 0.19 0.00 -0.01 -0.04 -0.01 0.00 7 6 -0.05 0.10 -0.10 -0.04 -0.14 -0.04 -0.01 0.01 0.01 8 1 -0.07 0.19 -0.18 -0.01 -0.10 -0.08 -0.01 0.01 0.00 9 1 -0.07 0.00 -0.15 -0.08 -0.17 -0.06 -0.02 0.01 0.00 10 6 -0.03 0.03 -0.05 -0.07 -0.04 0.01 -0.02 0.00 0.01 11 1 0.01 0.01 -0.04 -0.18 0.00 -0.02 -0.01 0.00 0.01 12 6 -0.15 -0.07 -0.02 0.09 0.12 0.08 -0.04 -0.02 0.00 13 1 -0.22 -0.06 -0.01 0.23 0.05 0.13 -0.11 -0.04 0.03 14 1 -0.21 -0.03 -0.02 0.15 0.16 0.11 -0.01 0.02 0.02 15 1 -0.11 -0.18 -0.01 0.03 0.29 0.07 -0.03 -0.06 -0.06 16 8 -0.03 0.13 -0.09 -0.02 0.21 -0.13 0.01 -0.04 0.02 17 8 0.21 -0.22 0.10 0.06 -0.06 0.03 0.07 0.02 -0.03 18 1 0.09 -0.10 0.33 -0.34 0.10 0.23 0.11 -0.01 -0.08 19 8 0.07 0.00 -0.03 -0.18 -0.02 -0.01 -0.04 0.00 0.00 20 8 0.07 -0.01 -0.08 -0.10 0.00 0.06 -0.01 0.00 0.01 7 8 9 A A A Frequencies -- 218.1358 233.7169 269.8645 Red. masses -- 1.0593 1.0929 2.7964 Frc consts -- 0.0297 0.0352 0.1200 IR Inten -- 1.2633 129.0046 4.3100 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.05 -0.04 0.04 -0.03 0.04 0.33 -0.27 0.10 2 6 0.00 0.00 0.01 0.02 0.00 0.01 0.14 0.04 -0.03 3 1 0.06 0.01 0.02 -0.01 -0.02 0.00 -0.16 0.11 -0.04 4 1 -0.04 -0.04 0.04 0.05 0.02 0.01 0.40 0.32 -0.18 5 6 0.00 0.00 0.01 0.01 0.02 -0.01 -0.01 0.00 0.01 6 1 0.00 0.00 0.01 0.03 0.02 -0.01 -0.12 -0.02 -0.02 7 6 -0.01 0.00 0.02 -0.01 0.00 0.00 -0.03 0.00 -0.09 8 1 -0.01 -0.02 0.04 0.02 0.01 -0.02 -0.01 0.07 -0.17 9 1 -0.01 0.02 0.03 -0.02 -0.01 -0.01 -0.05 -0.09 -0.14 10 6 -0.01 0.01 0.01 -0.01 -0.01 0.00 -0.07 0.02 -0.04 11 1 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.09 0.03 -0.05 12 6 0.01 0.02 -0.02 0.00 0.00 0.01 -0.15 -0.01 0.09 13 1 0.37 0.30 -0.37 0.04 0.02 -0.02 -0.08 -0.02 0.08 14 1 -0.33 -0.39 -0.26 -0.02 -0.03 -0.01 -0.34 0.02 0.06 15 1 -0.01 0.12 0.51 0.00 0.02 0.05 -0.12 -0.08 0.26 16 8 -0.01 0.00 0.00 0.00 0.02 -0.02 0.05 -0.13 0.11 17 8 0.01 0.00 0.00 -0.04 0.00 0.01 0.15 0.03 -0.01 18 1 -0.06 0.02 0.00 0.97 -0.19 -0.02 0.02 0.00 -0.14 19 8 -0.01 -0.01 0.01 -0.04 -0.01 0.00 -0.09 0.02 -0.05 20 8 0.01 -0.01 -0.04 -0.01 -0.01 0.01 -0.02 0.04 0.01 10 11 12 A A A Frequencies -- 320.6922 346.6063 405.9164 Red. masses -- 2.9878 3.0472 3.3965 Frc consts -- 0.1810 0.2157 0.3297 IR Inten -- 2.3759 0.6365 0.6373 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 -0.22 -0.03 -0.19 0.12 0.10 -0.12 0.06 0.15 2 6 0.16 -0.12 0.02 -0.08 -0.05 0.01 -0.05 -0.04 -0.02 3 1 0.21 -0.18 0.00 -0.03 -0.18 -0.04 -0.13 -0.16 -0.09 4 1 0.22 -0.01 0.15 -0.22 -0.20 0.05 -0.12 -0.13 -0.05 5 6 0.02 -0.08 -0.02 0.10 0.03 -0.06 0.12 0.04 -0.09 6 1 0.09 -0.10 -0.02 0.10 0.06 -0.05 0.09 0.07 -0.07 7 6 0.03 0.02 0.16 0.10 0.06 0.01 0.06 0.03 -0.08 8 1 0.07 -0.18 0.36 0.05 -0.04 0.11 0.27 0.24 -0.32 9 1 0.10 0.24 0.28 0.12 0.20 0.07 -0.19 -0.22 -0.26 10 6 0.00 0.11 0.05 0.11 0.00 -0.10 -0.01 0.08 0.20 11 1 0.07 0.09 0.06 0.17 0.05 -0.18 0.01 0.06 0.22 12 6 -0.15 -0.03 -0.01 -0.04 -0.08 0.14 -0.04 0.00 -0.05 13 1 -0.35 0.02 -0.03 0.05 -0.14 0.19 -0.26 0.14 -0.17 14 1 -0.22 -0.03 -0.02 -0.39 0.03 0.12 0.10 -0.15 -0.09 15 1 -0.08 -0.25 -0.03 0.02 -0.24 0.43 -0.02 -0.09 -0.21 16 8 -0.02 0.00 -0.07 0.11 0.01 -0.02 0.17 -0.02 0.01 17 8 -0.09 -0.04 -0.04 -0.09 0.00 0.02 -0.05 0.01 0.03 18 1 -0.04 -0.04 0.00 -0.15 0.03 0.08 -0.14 0.04 0.05 19 8 0.03 0.09 0.04 -0.08 0.00 -0.15 -0.18 -0.04 0.13 20 8 0.02 0.08 -0.12 -0.06 0.04 0.11 0.03 -0.03 -0.09 13 14 15 A A A Frequencies -- 425.3377 488.6257 546.5620 Red. masses -- 3.2439 2.6380 4.5729 Frc consts -- 0.3458 0.3711 0.8049 IR Inten -- 3.6998 9.4640 4.1504 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 -0.19 0.03 0.09 0.03 -0.13 -0.01 0.26 0.11 2 6 0.12 0.01 0.06 0.03 0.13 0.06 0.03 0.18 0.14 3 1 0.21 -0.17 -0.01 0.05 0.36 0.17 -0.01 0.35 0.21 4 1 0.24 0.24 0.36 0.10 0.19 -0.05 0.01 0.11 -0.05 5 6 -0.09 0.15 -0.10 -0.03 -0.02 0.15 0.17 0.05 0.12 6 1 -0.22 0.20 -0.09 0.02 0.02 0.17 0.32 0.15 0.19 7 6 -0.02 0.22 -0.01 0.09 -0.01 -0.03 -0.07 -0.08 0.02 8 1 -0.03 0.13 0.09 0.20 0.28 -0.33 -0.28 -0.03 0.00 9 1 -0.13 0.35 0.03 0.08 -0.41 -0.22 0.01 -0.07 0.04 10 6 0.04 0.03 0.03 0.12 0.02 0.06 -0.16 -0.05 -0.08 11 1 0.16 0.05 -0.02 0.19 0.01 0.05 -0.28 -0.04 -0.06 12 6 0.07 0.03 -0.03 0.06 -0.10 0.05 -0.10 0.10 -0.04 13 1 0.10 0.07 -0.07 0.00 -0.08 0.04 -0.01 0.06 -0.02 14 1 0.16 -0.03 -0.04 -0.04 -0.09 0.04 -0.05 0.12 -0.03 15 1 0.04 0.12 -0.07 0.11 -0.23 0.12 -0.15 0.24 -0.07 16 8 -0.02 -0.11 -0.02 -0.10 -0.01 -0.07 0.21 -0.09 -0.09 17 8 -0.07 -0.08 -0.07 -0.07 -0.08 -0.07 -0.16 -0.12 -0.08 18 1 -0.18 -0.06 -0.07 -0.07 -0.05 -0.01 -0.13 -0.08 0.03 19 8 -0.03 -0.10 0.01 -0.08 0.03 -0.02 0.08 0.00 0.01 20 8 -0.01 -0.09 0.11 0.00 0.04 -0.05 0.00 -0.02 0.02 16 17 18 A A A Frequencies -- 558.0059 825.2685 856.2829 Red. masses -- 3.6157 2.7014 2.0769 Frc consts -- 0.6633 1.0840 0.8972 IR Inten -- 4.5344 4.0092 0.7171 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 -0.10 0.04 -0.12 -0.09 0.06 -0.27 -0.39 2 6 0.00 -0.03 -0.03 -0.01 -0.05 -0.05 -0.03 -0.13 -0.07 3 1 -0.02 0.13 0.04 0.06 -0.10 -0.06 0.08 0.14 0.06 4 1 0.01 -0.06 -0.16 0.02 0.00 0.03 0.08 -0.04 -0.19 5 6 0.01 -0.11 0.08 -0.01 0.01 0.02 -0.02 -0.04 0.11 6 1 0.06 -0.12 0.08 0.12 -0.08 0.00 0.10 0.06 0.17 7 6 0.12 0.01 -0.01 -0.12 0.03 0.13 -0.02 0.16 0.04 8 1 0.30 0.12 -0.15 0.01 0.37 -0.23 -0.10 0.36 -0.14 9 1 0.25 -0.22 -0.10 -0.38 -0.40 -0.13 0.06 -0.09 -0.07 10 6 0.04 0.20 -0.03 -0.04 -0.02 0.15 -0.02 -0.03 -0.08 11 1 0.06 0.31 -0.18 0.10 0.17 -0.11 0.20 -0.18 0.06 12 6 -0.15 0.16 -0.08 0.00 -0.02 0.06 -0.02 -0.01 -0.05 13 1 -0.35 0.29 -0.19 -0.08 0.17 -0.13 0.31 -0.22 0.13 14 1 -0.19 0.06 -0.14 0.27 -0.31 -0.02 -0.07 0.24 0.05 15 1 -0.08 -0.04 -0.12 -0.03 0.07 -0.13 -0.10 0.24 0.11 16 8 -0.06 0.05 -0.02 0.06 -0.01 -0.01 0.07 0.01 -0.05 17 8 0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.02 0.03 18 1 0.02 0.02 0.02 -0.01 0.01 0.02 0.00 0.03 0.06 19 8 0.05 -0.12 -0.04 0.09 0.02 -0.22 -0.02 0.00 0.08 20 8 -0.02 -0.14 0.17 -0.02 0.03 0.03 0.01 -0.01 -0.01 19 20 21 A A A Frequencies -- 907.7986 922.5303 956.6333 Red. masses -- 1.4710 2.1402 1.8540 Frc consts -- 0.7142 1.0731 0.9997 IR Inten -- 3.5705 11.4325 4.8941 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.14 0.33 -0.13 0.31 0.22 0.06 -0.11 -0.01 2 6 0.03 0.05 -0.04 0.10 -0.05 -0.02 -0.05 0.07 0.02 3 1 -0.02 -0.37 -0.23 -0.20 0.04 -0.01 0.10 -0.07 -0.01 4 1 -0.09 -0.04 0.21 -0.11 -0.40 -0.42 0.03 0.24 0.31 5 6 0.06 0.04 -0.02 0.14 0.00 0.06 -0.05 -0.03 -0.05 6 1 0.08 -0.27 -0.17 -0.01 0.02 0.05 -0.05 -0.11 -0.09 7 6 -0.01 -0.01 0.11 0.04 0.13 -0.05 0.17 0.00 0.00 8 1 0.02 0.26 -0.18 0.00 0.04 0.05 0.33 -0.07 0.04 9 1 -0.08 -0.35 -0.08 0.08 0.24 0.01 0.29 -0.05 0.01 10 6 0.02 -0.02 -0.04 -0.06 -0.04 0.04 -0.05 -0.09 0.05 11 1 0.19 -0.10 0.01 -0.01 -0.05 0.04 0.09 -0.17 0.11 12 6 -0.02 0.03 -0.06 -0.05 -0.04 0.03 -0.12 -0.01 0.00 13 1 0.12 -0.15 0.11 0.15 0.01 -0.05 0.24 -0.04 -0.02 14 1 -0.21 0.28 0.01 0.28 -0.16 0.04 0.22 -0.02 0.06 15 1 -0.03 0.07 0.13 -0.17 0.31 -0.11 -0.30 0.51 -0.08 16 8 -0.06 -0.01 0.04 -0.12 0.01 0.07 0.01 0.00 -0.03 17 8 0.00 -0.02 -0.03 0.00 -0.04 -0.06 0.01 0.02 0.03 18 1 -0.01 -0.03 -0.06 0.00 -0.05 -0.07 -0.01 0.02 0.02 19 8 0.01 0.00 0.03 0.00 0.00 -0.03 0.00 0.01 -0.04 20 8 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 22 23 24 A A A Frequencies -- 1021.5710 1023.5850 1079.7879 Red. masses -- 1.7837 4.5877 2.5732 Frc consts -- 1.0968 2.8320 1.7677 IR Inten -- 6.0972 2.1018 6.6584 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.01 0.19 0.10 -0.35 -0.23 0.07 -0.24 -0.20 2 6 0.01 0.04 -0.04 -0.10 -0.03 -0.08 -0.05 -0.06 -0.10 3 1 0.04 -0.27 -0.17 0.17 -0.21 -0.13 0.13 -0.17 -0.13 4 1 -0.03 0.06 0.22 0.05 0.23 0.27 0.06 0.11 0.07 5 6 0.02 -0.03 0.05 -0.04 0.02 0.05 0.10 0.17 0.09 6 1 0.13 -0.29 -0.06 -0.02 -0.05 0.02 0.10 0.25 0.13 7 6 0.01 0.06 0.00 0.05 -0.01 0.01 0.11 -0.03 0.00 8 1 -0.20 0.17 -0.08 -0.14 0.05 -0.02 -0.37 0.06 -0.01 9 1 0.41 -0.09 0.01 0.34 -0.09 0.03 0.17 0.02 0.04 10 6 -0.08 0.07 -0.11 -0.04 0.01 -0.06 0.04 -0.17 0.04 11 1 -0.29 0.16 -0.17 -0.24 0.06 -0.08 -0.26 -0.18 0.12 12 6 0.05 -0.08 0.08 0.02 -0.02 0.06 -0.02 0.12 0.02 13 1 -0.02 0.10 -0.10 -0.09 0.12 -0.08 -0.38 0.26 -0.07 14 1 0.27 -0.35 0.00 0.14 -0.22 -0.01 -0.17 -0.01 -0.07 15 1 0.05 -0.08 -0.14 0.03 -0.07 -0.10 0.07 -0.16 -0.05 16 8 -0.01 -0.05 -0.07 0.10 0.21 0.26 -0.09 -0.06 -0.03 17 8 0.00 0.04 0.06 -0.03 -0.15 -0.25 0.00 0.02 0.04 18 1 -0.02 0.01 -0.01 0.10 -0.03 0.11 -0.02 -0.03 -0.09 19 8 -0.02 -0.01 0.05 -0.01 0.00 0.03 -0.01 0.01 -0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 25 26 27 A A A Frequencies -- 1144.6705 1164.6772 1178.8375 Red. masses -- 2.2363 2.0901 2.2044 Frc consts -- 1.7264 1.6704 1.8049 IR Inten -- 22.5135 21.4104 28.0233 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.06 -0.23 0.03 -0.07 -0.01 0.08 -0.30 -0.21 2 6 -0.02 -0.07 0.00 -0.03 0.02 0.01 -0.13 0.01 0.02 3 1 0.03 0.15 0.10 0.06 0.00 0.01 0.27 0.09 0.11 4 1 0.08 0.00 -0.18 0.00 0.07 0.09 0.14 0.37 0.23 5 6 0.04 0.18 -0.08 0.04 -0.05 0.01 0.22 -0.04 -0.02 6 1 0.04 0.50 0.08 0.07 -0.14 -0.03 0.33 -0.20 -0.07 7 6 0.03 -0.12 0.10 -0.10 -0.04 -0.05 -0.03 0.02 -0.06 8 1 0.32 -0.03 -0.04 -0.36 -0.05 0.00 -0.08 -0.04 0.01 9 1 -0.06 -0.27 0.00 -0.21 0.10 -0.01 -0.20 0.24 0.00 10 6 -0.02 0.09 -0.11 0.22 -0.01 -0.07 -0.05 0.10 0.06 11 1 0.08 0.21 -0.28 0.49 -0.08 -0.05 -0.06 0.11 0.06 12 6 -0.03 -0.08 0.03 -0.11 0.03 0.08 0.02 -0.06 -0.05 13 1 0.21 -0.04 -0.05 -0.02 0.29 -0.20 0.18 -0.22 0.10 14 1 0.24 -0.15 0.05 0.26 -0.19 0.04 -0.01 0.12 0.03 15 1 -0.11 0.17 -0.09 -0.20 0.31 -0.23 0.01 0.01 0.12 16 8 -0.05 -0.04 0.02 0.00 0.00 0.01 -0.08 -0.01 0.03 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 18 1 -0.03 -0.04 -0.10 0.01 -0.01 -0.02 -0.01 -0.08 -0.19 19 8 0.00 -0.01 0.05 -0.02 -0.02 0.05 0.01 0.01 -0.03 20 8 0.00 0.02 0.00 0.00 0.03 -0.01 0.00 -0.02 0.01 28 29 30 A A A Frequencies -- 1187.2952 1269.6219 1286.0791 Red. masses -- 2.2776 1.7192 4.0553 Frc consts -- 1.8917 1.6328 3.9519 IR Inten -- 3.6747 1.9750 8.5959 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.02 0.14 0.07 -0.09 0.12 -0.05 0.06 -0.09 2 6 0.02 0.02 -0.12 -0.01 0.04 -0.06 0.01 -0.03 0.04 3 1 -0.02 -0.40 -0.32 0.06 -0.18 -0.15 -0.04 0.11 0.09 4 1 -0.10 -0.07 0.12 -0.06 0.03 0.16 0.04 -0.02 -0.11 5 6 -0.05 0.08 0.16 0.03 -0.06 0.10 -0.02 0.05 -0.06 6 1 0.00 0.28 0.27 -0.11 0.18 0.20 0.19 -0.14 -0.13 7 6 -0.06 -0.10 -0.08 0.04 0.02 -0.02 -0.05 -0.01 -0.02 8 1 -0.09 -0.27 0.10 0.45 -0.12 0.07 -0.25 0.05 -0.05 9 1 0.20 0.10 0.08 -0.61 0.21 -0.06 0.66 -0.12 0.08 10 6 0.04 0.14 0.10 -0.05 -0.04 -0.04 0.01 0.06 0.08 11 1 0.15 0.07 0.16 0.07 0.10 -0.26 -0.03 -0.12 0.30 12 6 -0.03 -0.07 -0.05 0.02 0.01 0.00 0.01 0.00 -0.04 13 1 0.28 -0.21 0.07 -0.06 0.02 0.00 0.02 -0.08 0.04 14 1 0.09 0.14 0.07 -0.09 -0.02 -0.03 -0.04 0.13 0.01 15 1 -0.10 0.17 0.11 0.04 -0.05 -0.05 0.01 0.00 0.11 16 8 0.03 -0.02 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.01 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.03 0.08 0.00 0.02 0.05 0.00 -0.02 -0.04 19 8 0.00 0.01 -0.04 0.02 -0.11 0.04 0.05 -0.32 -0.01 20 8 0.00 -0.03 0.01 -0.02 0.11 -0.01 -0.05 0.28 -0.01 31 32 33 A A A Frequencies -- 1316.4928 1357.7988 1364.1763 Red. masses -- 1.2684 1.2536 1.3024 Frc consts -- 1.2952 1.3617 1.4280 IR Inten -- 3.4467 12.7427 17.4248 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.05 -0.01 0.00 0.01 0.06 -0.04 0.12 0.17 2 6 -0.01 0.02 0.00 0.00 0.01 -0.01 0.02 0.01 -0.03 3 1 0.02 -0.06 -0.03 0.00 0.01 -0.01 -0.05 0.06 -0.02 4 1 -0.04 -0.01 0.01 -0.01 0.02 0.07 0.00 0.06 0.19 5 6 0.01 0.00 -0.01 0.01 -0.04 -0.01 -0.05 -0.09 -0.06 6 1 0.39 0.12 0.10 -0.09 0.20 0.09 0.48 0.48 0.30 7 6 -0.10 0.03 -0.03 0.02 -0.01 0.04 0.00 0.04 0.01 8 1 0.45 -0.15 0.07 0.04 0.08 -0.04 -0.09 0.06 0.00 9 1 0.37 -0.06 0.02 -0.24 0.02 0.00 0.03 -0.06 -0.02 10 6 -0.06 -0.03 -0.02 0.00 0.09 -0.08 0.06 -0.03 0.02 11 1 0.50 -0.24 0.10 -0.21 -0.53 0.69 -0.32 0.15 -0.10 12 6 0.03 0.05 0.03 -0.01 0.01 0.04 -0.01 -0.02 -0.02 13 1 -0.12 0.08 0.02 0.07 0.05 -0.02 -0.01 0.01 -0.04 14 1 -0.04 -0.13 -0.05 0.09 -0.11 0.01 -0.03 0.10 0.03 15 1 0.10 -0.17 -0.04 0.04 -0.10 -0.08 -0.05 0.11 0.02 16 8 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 0.02 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 18 1 -0.02 -0.05 -0.11 -0.01 -0.02 -0.04 -0.04 -0.16 -0.35 19 8 0.00 0.02 0.00 0.00 -0.02 -0.04 0.00 0.00 0.00 20 8 0.00 -0.02 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1396.6077 1403.3534 1423.5778 Red. masses -- 1.2239 1.1859 1.3088 Frc consts -- 1.4065 1.3761 1.5627 IR Inten -- 18.1043 36.5522 5.1056 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.01 0.08 0.10 -0.14 -0.30 -0.08 0.12 0.01 2 6 0.00 0.01 -0.01 0.01 0.04 0.06 0.02 -0.04 -0.02 3 1 0.01 0.03 0.00 -0.09 -0.28 -0.11 -0.12 0.11 0.04 4 1 -0.03 0.00 0.05 -0.09 -0.17 -0.25 0.03 0.01 0.10 5 6 0.03 -0.05 -0.02 -0.03 0.04 0.04 -0.07 0.04 0.02 6 1 -0.45 0.24 0.04 0.04 -0.27 -0.10 0.45 -0.22 -0.03 7 6 0.05 -0.03 0.01 0.00 0.00 -0.01 0.07 -0.02 -0.02 8 1 -0.41 0.11 -0.05 0.14 -0.08 0.06 -0.12 0.01 -0.02 9 1 0.08 -0.02 0.02 -0.13 0.00 -0.03 -0.24 0.14 -0.01 10 6 -0.08 0.02 0.02 0.03 0.00 -0.01 -0.01 0.00 0.00 11 1 0.47 0.00 -0.09 -0.18 -0.01 0.05 0.10 0.01 -0.04 12 6 0.01 0.02 0.00 0.00 -0.01 0.00 -0.06 0.08 -0.02 13 1 -0.02 -0.07 0.09 0.02 0.03 -0.05 0.26 -0.24 0.26 14 1 0.03 -0.11 -0.05 -0.02 0.05 0.02 0.31 -0.33 -0.12 15 1 0.05 -0.09 0.05 -0.02 0.04 -0.03 0.10 -0.35 0.10 16 8 0.01 0.04 -0.01 0.03 0.04 -0.01 0.00 0.00 0.01 17 8 0.00 -0.01 0.03 -0.01 -0.02 0.04 0.00 0.00 0.00 18 1 -0.05 -0.21 -0.45 -0.10 -0.29 -0.63 -0.01 -0.02 -0.05 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1425.9160 1429.9762 1479.9030 Red. masses -- 1.4827 1.3556 1.0866 Frc consts -- 1.7762 1.6332 1.4021 IR Inten -- 27.7406 4.1182 1.2351 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.08 -0.01 0.21 -0.26 -0.33 0.06 -0.07 -0.09 2 6 0.02 -0.02 -0.01 0.00 0.10 0.08 0.01 0.01 0.00 3 1 -0.13 0.09 0.03 -0.05 -0.40 -0.16 -0.16 0.03 -0.01 4 1 0.00 -0.02 0.08 -0.18 -0.23 -0.30 -0.09 -0.09 0.12 5 6 -0.07 0.04 0.01 -0.01 -0.06 -0.06 0.00 -0.01 0.00 6 1 0.42 -0.17 -0.02 0.22 0.24 0.11 -0.02 0.02 0.00 7 6 0.10 -0.04 -0.02 0.05 0.00 0.01 -0.03 -0.07 0.02 8 1 -0.25 0.03 -0.04 -0.29 0.07 -0.02 0.21 0.40 -0.48 9 1 -0.25 0.14 -0.01 -0.07 -0.02 -0.02 0.13 0.53 0.32 10 6 -0.09 0.05 -0.01 -0.02 0.01 0.01 0.02 -0.01 0.00 11 1 0.33 -0.09 0.07 0.07 0.02 -0.02 -0.05 0.03 -0.03 12 6 0.08 -0.08 0.04 -0.01 0.01 -0.01 0.01 0.01 0.00 13 1 -0.26 0.19 -0.19 0.01 -0.05 0.06 -0.06 -0.08 0.10 14 1 -0.35 0.19 0.06 0.06 -0.06 -0.02 -0.09 -0.11 -0.07 15 1 -0.07 0.32 -0.16 0.02 -0.05 0.05 -0.04 0.12 -0.05 16 8 0.00 -0.01 0.01 -0.03 -0.03 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 18 1 0.01 0.01 0.02 0.06 0.16 0.34 -0.01 -0.01 -0.02 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1494.2833 1498.1693 1506.1971 Red. masses -- 1.0445 1.0563 1.0496 Frc consts -- 1.3741 1.3969 1.4030 IR Inten -- 4.8160 2.5195 6.2360 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.08 -0.01 0.22 -0.36 0.52 0.04 -0.06 0.02 2 6 0.01 0.00 -0.01 -0.03 0.02 -0.02 0.00 0.01 0.00 3 1 -0.08 0.08 0.02 0.51 0.21 0.14 -0.01 0.04 0.02 4 1 -0.09 -0.08 0.10 -0.20 -0.27 -0.26 -0.06 -0.06 0.02 5 6 0.00 0.00 0.00 -0.04 0.03 -0.01 0.00 0.00 -0.01 6 1 0.01 -0.02 -0.01 0.11 -0.06 -0.03 0.00 0.01 0.00 7 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.05 0.08 -0.10 -0.01 0.03 -0.04 -0.04 0.04 -0.03 9 1 0.00 0.12 0.06 -0.01 0.04 0.02 0.06 0.03 0.03 10 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.03 11 1 0.08 -0.02 -0.03 -0.04 0.00 0.01 0.01 0.06 -0.05 12 6 -0.03 -0.03 -0.02 0.00 0.00 0.00 -0.03 0.01 0.04 13 1 0.02 0.32 -0.37 -0.04 -0.03 0.04 0.60 0.10 -0.18 14 1 0.43 0.43 0.27 0.01 -0.03 -0.02 -0.30 0.17 0.04 15 1 0.08 -0.29 0.37 -0.01 0.04 0.03 0.08 -0.33 -0.57 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 -0.02 -0.04 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1510.7355 3047.4917 3059.1072 Red. masses -- 1.0538 1.0611 1.0396 Frc consts -- 1.4170 5.8063 5.7321 IR Inten -- 10.2327 9.6882 12.9592 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 -0.31 -0.10 -0.02 -0.01 0.00 0.38 0.23 -0.01 2 6 0.03 0.01 -0.03 0.00 0.00 0.00 0.01 -0.02 -0.05 3 1 -0.41 0.34 0.08 0.00 0.01 -0.02 -0.08 -0.32 0.66 4 1 -0.34 -0.32 0.45 0.02 -0.01 0.01 -0.36 0.29 -0.09 5 6 0.03 0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 6 1 -0.06 -0.03 -0.05 0.02 0.06 -0.13 0.02 0.07 -0.14 7 6 -0.01 0.02 0.00 0.02 0.06 -0.03 0.00 0.00 0.00 8 1 -0.03 -0.14 0.16 -0.05 -0.36 -0.38 0.00 0.01 0.01 9 1 0.01 -0.19 -0.10 -0.15 -0.34 0.74 0.00 -0.01 0.02 10 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.06 0.01 0.01 0.00 0.01 0.01 -0.01 -0.03 -0.02 12 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.05 -0.07 0.07 0.01 0.05 0.05 0.00 0.01 0.01 14 1 -0.04 -0.08 -0.05 0.02 0.03 -0.08 0.00 0.00 -0.01 15 1 -0.02 0.07 -0.01 -0.06 -0.02 0.00 -0.01 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3060.9181 3075.3880 3097.9604 Red. masses -- 1.0362 1.0824 1.0945 Frc consts -- 5.7198 6.0316 6.1891 IR Inten -- 13.6340 10.6544 1.9800 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 0.12 0.07 0.00 -0.05 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 3 1 0.00 -0.01 0.01 0.00 -0.01 0.04 -0.01 -0.03 0.06 4 1 0.00 0.00 0.00 -0.12 0.09 -0.03 0.02 -0.02 0.00 5 6 0.00 0.00 0.00 0.01 0.03 -0.07 0.00 -0.01 0.02 6 1 0.00 0.02 -0.03 -0.13 -0.40 0.83 0.03 0.10 -0.19 7 6 0.00 0.01 0.00 0.00 0.02 0.02 0.00 0.02 0.07 8 1 -0.01 -0.05 -0.05 -0.03 -0.21 -0.21 -0.06 -0.42 -0.41 9 1 -0.02 -0.04 0.09 0.01 0.00 0.00 0.08 0.19 -0.37 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.03 11 1 0.00 0.01 0.01 0.01 0.04 0.03 0.09 0.47 0.40 12 6 -0.03 0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.08 -0.46 -0.44 0.00 -0.01 0.00 -0.01 -0.04 -0.04 14 1 -0.10 -0.21 0.49 0.00 0.00 0.00 0.01 0.01 -0.03 15 1 0.49 0.18 -0.01 0.01 0.00 0.00 -0.07 -0.03 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3112.0855 3138.5525 3141.1899 Red. masses -- 1.0941 1.1001 1.1012 Frc consts -- 6.2433 6.3850 6.4019 IR Inten -- 12.4125 17.8107 19.2542 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 0.00 -0.34 -0.20 -0.01 -0.02 -0.01 0.00 2 6 0.00 0.00 0.00 -0.01 0.07 -0.06 0.01 0.00 0.00 3 1 0.00 -0.01 0.02 -0.07 -0.27 0.58 0.00 0.01 -0.02 4 1 -0.04 0.03 -0.01 0.49 -0.38 0.09 -0.06 0.05 -0.01 5 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 6 1 -0.01 -0.05 0.11 -0.02 -0.06 0.13 0.00 0.00 0.01 7 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.06 0.37 0.36 0.00 0.02 0.02 0.01 0.07 0.07 9 1 -0.06 -0.14 0.29 0.00 -0.02 0.03 -0.02 -0.03 0.06 10 6 -0.01 -0.05 -0.04 0.00 0.00 0.00 0.00 -0.02 -0.02 11 1 0.11 0.54 0.46 0.00 -0.01 -0.01 0.04 0.21 0.17 12 6 0.01 0.01 0.02 0.00 0.00 0.00 -0.01 -0.02 -0.08 13 1 -0.03 -0.16 -0.15 0.01 0.04 0.04 0.08 0.50 0.46 14 1 0.03 0.06 -0.14 0.00 -0.01 0.02 -0.12 -0.26 0.56 15 1 -0.11 -0.04 0.01 0.04 0.01 0.00 0.17 0.05 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3147.7035 3155.5320 3845.8246 Red. masses -- 1.1031 1.1016 1.0684 Frc consts -- 6.4396 6.4628 9.3102 IR Inten -- 14.6203 12.1752 40.4339 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 0.00 0.67 0.42 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.09 -0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.01 -0.02 -0.01 0.04 -0.09 0.00 0.00 0.00 4 1 -0.04 0.03 -0.01 0.44 -0.38 0.10 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 9 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.07 0.05 0.01 0.06 0.05 0.00 0.00 0.00 12 6 -0.07 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.16 0.16 0.00 0.03 0.03 0.00 0.00 0.00 14 1 0.08 0.20 -0.47 0.00 0.00 0.01 0.00 0.00 0.00 15 1 0.77 0.27 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 -0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 -0.91 0.39 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 -- 814.405191896.798922072.33586 X 0.99904 -0.04244 0.01048 Y 0.04161 0.99670 0.06973 Z -0.01341 -0.06923 0.99751 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10635 0.04566 0.04180 Rotational constants (GHZ): 2.21602 0.95147 0.87087 Zero-point vibrational energy 435931.5 (Joules/Mol) 104.19013 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 77.81 124.13 141.70 190.73 249.95 (Kelvin) 301.97 313.85 336.27 388.27 461.40 498.69 584.02 611.97 703.02 786.38 802.85 1187.38 1232.00 1306.12 1327.31 1376.38 1469.81 1472.71 1553.57 1646.92 1675.71 1696.08 1708.25 1826.70 1850.38 1894.14 1953.57 1962.74 2009.40 2019.11 2048.21 2051.57 2057.41 2129.25 2149.94 2155.53 2167.08 2173.61 4384.66 4401.37 4403.97 4424.79 4457.27 4477.59 4515.67 4519.47 4528.84 4540.10 5533.28 Zero-point correction= 0.166038 (Hartree/Particle) Thermal correction to Energy= 0.177041 Thermal correction to Enthalpy= 0.177985 Thermal correction to Gibbs Free Energy= 0.128716 Sum of electronic and zero-point Energies= -497.698590 Sum of electronic and thermal Energies= -497.687587 Sum of electronic and thermal Enthalpies= -497.686642 Sum of electronic and thermal Free Energies= -497.735912 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.095 38.482 103.696 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.550 Vibrational 109.318 32.520 32.155 Vibration 1 0.596 1.976 4.662 Vibration 2 0.601 1.959 3.743 Vibration 3 0.604 1.950 3.484 Vibration 4 0.613 1.921 2.909 Vibration 5 0.627 1.875 2.395 Vibration 6 0.642 1.826 2.045 Vibration 7 0.646 1.813 1.975 Vibration 8 0.654 1.789 1.850 Vibration 9 0.674 1.729 1.597 Vibration 10 0.706 1.634 1.307 Vibration 11 0.725 1.582 1.182 Vibration 12 0.771 1.457 0.941 Vibration 13 0.787 1.415 0.874 Vibration 14 0.845 1.275 0.687 Vibration 15 0.902 1.147 0.551 Vibration 16 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.623596D-59 -59.205096 -136.324773 Total V=0 0.146795D+18 17.166710 39.527810 Vib (Bot) 0.789029D-73 -73.102907 -168.325664 Vib (Bot) 1 0.382097D+01 0.582173 1.340503 Vib (Bot) 2 0.238460D+01 0.377416 0.869031 Vib (Bot) 3 0.208436D+01 0.318972 0.734461 Vib (Bot) 4 0.153686D+01 0.186634 0.429740 Vib (Bot) 5 0.115861D+01 0.063936 0.147219 Vib (Bot) 6 0.946378D+00 -0.023935 -0.055113 Vib (Bot) 7 0.907498D+00 -0.042154 -0.097064 Vib (Bot) 8 0.841343D+00 -0.075027 -0.172756 Vib (Bot) 9 0.716192D+00 -0.144970 -0.333807 Vib (Bot) 10 0.585935D+00 -0.232151 -0.534547 Vib (Bot) 11 0.533471D+00 -0.272889 -0.628350 Vib (Bot) 12 0.437187D+00 -0.359333 -0.827395 Vib (Bot) 13 0.411134D+00 -0.386017 -0.888837 Vib (Bot) 14 0.339738D+00 -0.468856 -1.079581 Vib (Bot) 15 0.288073D+00 -0.540497 -1.244540 Vib (Bot) 16 0.279073D+00 -0.554283 -1.276283 Vib (V=0) 0.185737D+04 3.268900 7.526919 Vib (V=0) 1 0.435354D+01 0.638843 1.470990 Vib (V=0) 2 0.293646D+01 0.467823 1.077203 Vib (V=0) 3 0.264349D+01 0.422178 0.972100 Vib (V=0) 4 0.211615D+01 0.325546 0.749597 Vib (V=0) 5 0.176189D+01 0.245979 0.566388 Vib (V=0) 6 0.157034D+01 0.195994 0.451293 Vib (V=0) 7 0.153612D+01 0.186426 0.429262 Vib (V=0) 8 0.147870D+01 0.169881 0.391165 Vib (V=0) 9 0.137346D+01 0.137816 0.317333 Vib (V=0) 10 0.127027D+01 0.103897 0.239231 Vib (V=0) 11 0.123116D+01 0.090314 0.207955 Vib (V=0) 12 0.116418D+01 0.066019 0.152015 Vib (V=0) 13 0.114733D+01 0.059687 0.137434 Vib (V=0) 14 0.110450D+01 0.043166 0.099394 Vib (V=0) 15 0.107705D+01 0.032236 0.074225 Vib (V=0) 16 0.107261D+01 0.030442 0.070094 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.640483D+06 5.806507 13.369977 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005488 0.000003420 0.000001201 2 6 -0.000002905 -0.000000612 -0.000002461 3 1 0.000000340 0.000000189 0.000005643 4 1 -0.000002752 0.000004679 0.000000290 5 6 -0.000038424 -0.000005186 0.000003561 6 1 0.000005806 0.000003303 -0.000002673 7 6 0.000013743 0.000011615 0.000003279 8 1 0.000001232 -0.000009749 -0.000006344 9 1 -0.000003223 -0.000001372 0.000002877 10 6 0.000005547 -0.000021264 -0.000007689 11 1 -0.000000234 0.000001022 0.000001926 12 6 0.000000244 -0.000005704 0.000005950 13 1 -0.000000378 -0.000005142 -0.000001859 14 1 0.000001285 -0.000004476 0.000006717 15 1 0.000003063 0.000000520 -0.000001325 16 8 0.000027812 0.000009956 -0.000003078 17 8 -0.000002035 0.000015585 -0.000006563 18 1 -0.000005015 -0.000020317 0.000005616 19 8 -0.000013796 0.000037405 0.000011087 20 8 0.000004203 -0.000013873 -0.000016157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038424 RMS 0.000010589 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040913 RMS 0.000006965 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 --- 0.00175 0.00212 0.00291 0.00422 0.00544 Eigenvalues --- 0.00626 0.01034 0.03390 0.03687 0.03799 Eigenvalues --- 0.04193 0.04394 0.04444 0.04527 0.04639 Eigenvalues --- 0.05568 0.05687 0.06897 0.07012 0.07508 Eigenvalues --- 0.11072 0.12450 0.12535 0.13450 0.13550 Eigenvalues --- 0.14448 0.14579 0.17697 0.18310 0.18887 Eigenvalues --- 0.19178 0.19618 0.23272 0.24622 0.26847 Eigenvalues --- 0.28772 0.30351 0.30953 0.31456 0.33078 Eigenvalues --- 0.33359 0.34016 0.34082 0.34220 0.34451 Eigenvalues --- 0.34526 0.34573 0.34895 0.34973 0.35114 Eigenvalues --- 0.37637 0.43936 0.53034 0.54002 Angle between quadratic step and forces= 77.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022121 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05652 0.00001 0.00000 0.00002 0.00002 2.05653 R2 2.06156 0.00001 0.00000 0.00002 0.00002 2.06157 R3 2.05636 0.00001 0.00000 0.00001 0.00001 2.05637 R4 2.86448 0.00001 0.00000 0.00002 0.00002 2.86450 R5 2.06308 0.00000 0.00000 0.00001 0.00001 2.06309 R6 2.88420 0.00001 0.00000 0.00006 0.00006 2.88427 R7 2.69614 -0.00002 0.00000 -0.00010 -0.00010 2.69604 R8 2.06260 0.00001 0.00000 0.00004 0.00004 2.06264 R9 2.06650 0.00000 0.00000 0.00001 0.00001 2.06651 R10 2.87279 0.00000 0.00000 -0.00001 -0.00001 2.87278 R11 2.05803 0.00000 0.00000 0.00002 0.00002 2.05805 R12 2.85997 0.00001 0.00000 0.00003 0.00003 2.86000 R13 2.75923 0.00001 0.00000 0.00002 0.00002 2.75925 R14 2.05979 0.00000 0.00000 0.00001 0.00001 2.05980 R15 2.05824 0.00001 0.00000 0.00002 0.00002 2.05826 R16 2.05685 0.00000 0.00000 0.00001 0.00001 2.05686 R17 2.69619 0.00000 0.00000 0.00001 0.00001 2.69620 R18 1.81723 0.00002 0.00000 0.00004 0.00004 1.81727 R19 2.45785 -0.00001 0.00000 -0.00004 -0.00004 2.45780 A1 1.90284 0.00000 0.00000 -0.00002 -0.00002 1.90282 A2 1.88860 0.00000 0.00000 -0.00001 -0.00001 1.88860 A3 1.91748 0.00000 0.00000 -0.00001 -0.00001 1.91747 A4 1.89600 0.00000 0.00000 0.00000 0.00000 1.89599 A5 1.93750 0.00000 0.00000 0.00002 0.00002 1.93752 A6 1.92056 0.00000 0.00000 0.00002 0.00002 1.92058 A7 1.91625 0.00000 0.00000 -0.00003 -0.00003 1.91622 A8 1.98767 0.00000 0.00000 -0.00001 -0.00001 1.98766 A9 1.82614 0.00000 0.00000 0.00002 0.00002 1.82616 A10 1.92453 0.00000 0.00000 -0.00003 -0.00003 1.92451 A11 1.88365 0.00000 0.00000 0.00006 0.00006 1.88372 A12 1.92079 0.00000 0.00000 0.00000 0.00000 1.92079 A13 1.89937 0.00000 0.00000 -0.00001 -0.00001 1.89936 A14 1.88942 0.00000 0.00000 -0.00003 -0.00003 1.88939 A15 2.02774 0.00001 0.00000 0.00009 0.00009 2.02782 A16 1.87676 0.00000 0.00000 -0.00003 -0.00003 1.87673 A17 1.88895 0.00000 0.00000 -0.00003 -0.00003 1.88892 A18 1.87634 0.00000 0.00000 0.00001 0.00001 1.87635 A19 1.94761 0.00000 0.00000 -0.00001 -0.00001 1.94759 A20 1.96719 0.00000 0.00000 0.00000 0.00000 1.96719 A21 1.91214 -0.00001 0.00000 0.00001 0.00001 1.91215 A22 1.93802 0.00000 0.00000 -0.00002 -0.00002 1.93799 A23 1.84258 0.00000 0.00000 0.00000 0.00000 1.84257 A24 1.84927 0.00001 0.00000 0.00004 0.00004 1.84930 A25 1.93203 0.00000 0.00000 0.00003 0.00003 1.93206 A26 1.91303 0.00000 0.00000 0.00000 0.00000 1.91304 A27 1.93481 0.00000 0.00000 -0.00001 -0.00001 1.93480 A28 1.89051 0.00000 0.00000 0.00000 0.00000 1.89051 A29 1.89771 0.00000 0.00000 0.00000 0.00000 1.89770 A30 1.89479 0.00000 0.00000 -0.00001 -0.00001 1.89478 A31 1.88745 0.00002 0.00000 0.00004 0.00004 1.88750 A32 1.76835 0.00001 0.00000 0.00001 0.00001 1.76836 A33 1.96386 0.00004 0.00000 0.00010 0.00010 1.96396 D1 -1.00141 0.00000 0.00000 -0.00010 -0.00010 -1.00151 D2 1.16619 0.00000 0.00000 -0.00017 -0.00017 1.16602 D3 -3.01893 0.00000 0.00000 -0.00016 -0.00016 -3.01909 D4 -3.10744 0.00000 0.00000 -0.00008 -0.00008 -3.10752 D5 -0.93983 0.00000 0.00000 -0.00015 -0.00015 -0.93998 D6 1.15823 0.00000 0.00000 -0.00014 -0.00014 1.15809 D7 1.07625 0.00000 0.00000 -0.00010 -0.00010 1.07616 D8 -3.03932 0.00000 0.00000 -0.00017 -0.00017 -3.03950 D9 -0.94126 0.00000 0.00000 -0.00016 -0.00016 -0.94143 D10 3.03582 0.00000 0.00000 -0.00012 -0.00012 3.03571 D11 1.00098 0.00000 0.00000 -0.00006 -0.00006 1.00093 D12 -1.11099 0.00000 0.00000 -0.00011 -0.00011 -1.11110 D13 -1.08422 0.00000 0.00000 -0.00019 -0.00019 -1.08441 D14 -3.11906 0.00000 0.00000 -0.00013 -0.00013 -3.11919 D15 1.05215 0.00000 0.00000 -0.00018 -0.00018 1.05197 D16 0.99187 0.00000 0.00000 -0.00014 -0.00014 0.99173 D17 -1.04298 0.00000 0.00000 -0.00008 -0.00008 -1.04305 D18 3.12824 0.00000 0.00000 -0.00013 -0.00013 3.12811 D19 2.90415 0.00000 0.00000 -0.00007 -0.00007 2.90408 D20 0.86405 0.00000 0.00000 -0.00007 -0.00007 0.86398 D21 -1.23689 0.00000 0.00000 -0.00007 -0.00007 -1.23696 D22 0.93380 0.00000 0.00000 0.00001 0.00001 0.93381 D23 3.12848 0.00000 0.00000 -0.00003 -0.00003 3.12845 D24 -1.10036 0.00000 0.00000 0.00002 0.00002 -1.10034 D25 3.07564 0.00000 0.00000 0.00004 0.00004 3.07567 D26 -1.01287 0.00000 0.00000 -0.00001 -0.00001 -1.01288 D27 1.04148 0.00001 0.00000 0.00004 0.00004 1.04152 D28 -1.18514 0.00000 0.00000 -0.00001 -0.00001 -1.18515 D29 1.00954 0.00000 0.00000 -0.00006 -0.00006 1.00948 D30 3.06389 0.00000 0.00000 0.00000 0.00000 3.06388 D31 1.01127 0.00000 0.00000 -0.00031 -0.00031 1.01096 D32 -1.07307 0.00000 0.00000 -0.00032 -0.00032 -1.07339 D33 3.11874 0.00000 0.00000 -0.00030 -0.00030 3.11844 D34 -3.07207 0.00000 0.00000 -0.00035 -0.00035 -3.07242 D35 1.12678 0.00000 0.00000 -0.00036 -0.00036 1.12642 D36 -0.96459 0.00000 0.00000 -0.00034 -0.00034 -0.96494 D37 -1.07978 0.00000 0.00000 -0.00034 -0.00034 -1.08012 D38 3.11907 0.00000 0.00000 -0.00036 -0.00036 3.11872 D39 1.02770 0.00000 0.00000 -0.00034 -0.00034 1.02736 D40 1.57278 -0.00001 0.00000 -0.00065 -0.00065 1.57213 D41 -0.52666 0.00000 0.00000 -0.00063 -0.00063 -0.52729 D42 -2.58370 0.00000 0.00000 -0.00062 -0.00062 -2.58432 D43 2.07569 0.00000 0.00000 0.00021 0.00021 2.07590 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000971 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-1.193700D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0909 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5158 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0917 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5263 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4267 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0915 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0935 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5202 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0891 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5134 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4601 -DE/DX = 0.0 ! ! R14 R(12,13) 1.09 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0892 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0884 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4268 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9616 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3006 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.0246 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2091 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.8637 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6326 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0106 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0398 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.793 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.8852 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.6299 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.2677 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.9254 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.0534 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.8261 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.2559 -DE/DX = 0.0 ! ! A15 A(5,7,10) 116.1807 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.5305 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.2291 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.5065 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.5896 -DE/DX = 0.0 ! ! A20 A(7,10,12) 112.7115 -DE/DX = 0.0 ! ! A21 A(7,10,19) 109.5578 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.0401 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.5719 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.9551 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.6972 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.6087 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.8564 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.3182 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.7305 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.5636 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.143 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.3192 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.5208 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -57.3768 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 66.8179 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -172.9719 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -178.0433 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -53.8486 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 66.3616 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 61.6648 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -174.1405 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -53.9303 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 173.9399 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 57.3521 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -63.655 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -62.1213 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -178.7091 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 60.2838 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 56.8297 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -59.7581 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 179.2347 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 166.3955 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 49.5064 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -70.8686 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 53.5028 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 179.2486 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -63.046 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 176.2211 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -58.0331 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 59.6724 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -67.9035 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 57.8423 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 175.5477 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 57.9413 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -61.4821 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 178.6908 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -176.0166 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 64.56 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -55.2671 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -61.8669 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 178.7097 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 58.8826 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 90.1136 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -30.1756 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -148.0352 -DE/DX = 0.0 ! ! 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Humphrey Job cpu time: 2 days 10 hours 18 minutes 53.8 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 18:40:05 2017.