Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224579/Gau-134647.inp" -scrdir="/scratch/7224579/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 134668. 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-r025.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 0.29907 2.53686 0.62643 6 0.92567 1.98935 -0.08556 1 0.38498 1.93287 -1.03444 1 1.85152 2.55211 -0.24267 6 1.23836 0.60061 0.46947 1 1.86982 0.69769 1.364 6 0.02196 -0.26285 0.8395 1 -0.54936 0.23271 1.63391 1 0.39669 -1.20289 1.25866 6 -0.92593 -0.61421 -0.30684 1 -0.36699 -0.78164 -1.23225 6 -1.84233 -1.79384 -0.00688 1 -2.41555 -1.61843 0.90907 1 -1.24064 -2.69993 0.12333 1 -2.54189 -1.96057 -0.83265 8 2.02872 -0.02056 -0.5623 8 2.5393 -1.28447 -0.03313 1 3.49561 -1.13365 -0.13897 8 -1.75651 0.55826 -0.68929 8 -2.52271 0.98808 0.29816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0951 estimate D2E/DX2 ! ! R2 R(2,3) 1.0936 estimate D2E/DX2 ! ! R3 R(2,4) 1.0948 estimate D2E/DX2 ! ! R4 R(2,5) 1.5279 estimate D2E/DX2 ! ! R5 R(5,6) 1.0993 estimate D2E/DX2 ! ! R6 R(5,7) 1.5369 estimate D2E/DX2 ! ! R7 R(5,16) 1.4405 estimate D2E/DX2 ! ! R8 R(7,8) 1.0968 estimate D2E/DX2 ! ! R9 R(7,9) 1.0953 estimate D2E/DX2 ! ! R10 R(7,10) 1.5284 estimate D2E/DX2 ! ! R11 R(10,11) 1.094 estimate D2E/DX2 ! ! R12 R(10,12) 1.5236 estimate D2E/DX2 ! ! R13 R(10,19) 1.4869 estimate D2E/DX2 ! ! R14 R(12,13) 1.0947 estimate D2E/DX2 ! ! R15 R(12,14) 1.0954 estimate D2E/DX2 ! ! R16 R(12,15) 1.095 estimate D2E/DX2 ! ! R17 R(16,17) 1.4622 estimate D2E/DX2 ! ! R18 R(17,18) 0.9739 estimate D2E/DX2 ! ! R19 R(19,20) 1.3217 estimate D2E/DX2 ! ! A1 A(1,2,3) 107.8817 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.6742 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.5933 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.6723 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.6808 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.2593 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.445 estimate D2E/DX2 ! ! A8 A(2,5,7) 115.8574 estimate D2E/DX2 ! ! A9 A(2,5,16) 104.1251 estimate D2E/DX2 ! ! A10 A(6,5,7) 107.9594 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.8042 estimate D2E/DX2 ! ! A12 A(7,5,16) 111.3725 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.4385 estimate D2E/DX2 ! ! A14 A(5,7,9) 107.6697 estimate D2E/DX2 ! ! A15 A(5,7,10) 116.0672 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.7847 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.9074 estimate D2E/DX2 ! ! A18 A(9,7,10) 107.5708 estimate D2E/DX2 ! ! A19 A(7,10,11) 110.6558 estimate D2E/DX2 ! ! A20 A(7,10,12) 113.7878 estimate D2E/DX2 ! ! A21 A(7,10,19) 110.982 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.8153 estimate D2E/DX2 ! ! A23 A(11,10,19) 100.8656 estimate D2E/DX2 ! ! A24 A(12,10,19) 108.9768 estimate D2E/DX2 ! ! A25 A(10,12,13) 110.8322 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.4786 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.7123 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.7054 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.7142 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.3366 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.7639 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.7692 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.8362 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -66.3635 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 55.9449 estimate D2E/DX2 ! ! D3 D(1,2,5,16) 178.599 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 174.1479 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -63.5437 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 59.1104 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 53.218 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 175.5264 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -61.8195 estimate D2E/DX2 ! ! D10 D(2,5,7,8) -61.9302 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -177.6403 estimate D2E/DX2 ! ! D12 D(2,5,7,10) 61.7928 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 61.1616 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -54.5485 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -175.1154 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 179.3266 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 63.6165 estimate D2E/DX2 ! ! D18 D(16,5,7,10) -56.9504 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 171.8094 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 55.6184 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -62.6399 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 36.3407 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 161.8759 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -74.7803 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 160.3389 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -74.1259 estimate D2E/DX2 ! ! D27 D(8,7,10,19) 49.2178 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -84.2793 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 41.2559 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 164.5996 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 55.6067 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -64.2974 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 176.3296 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -178.9427 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 61.1532 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -58.2198 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -68.8225 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 171.2734 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 51.9004 estimate D2E/DX2 ! ! D40 D(7,10,19,20) -61.2004 estimate D2E/DX2 ! ! D41 D(11,10,19,20) -178.4787 estimate D2E/DX2 ! ! D42 D(12,10,19,20) 64.8644 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -122.0514 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 0.299072 2.536863 0.626434 2 6 0 0.925667 1.989354 -0.085555 3 1 0 0.384979 1.932867 -1.034441 4 1 0 1.851524 2.552108 -0.242668 5 6 0 1.238358 0.600609 0.469472 6 1 0 1.869818 0.697691 1.364004 7 6 0 0.021964 -0.262848 0.839498 8 1 0 -0.549355 0.232709 1.633905 9 1 0 0.396685 -1.202889 1.258660 10 6 0 -0.925933 -0.614214 -0.306844 11 1 0 -0.366986 -0.781642 -1.232248 12 6 0 -1.842325 -1.793840 -0.006879 13 1 0 -2.415547 -1.618430 0.909074 14 1 0 -1.240641 -2.699929 0.123331 15 1 0 -2.541892 -1.960569 -0.832645 16 8 0 2.028723 -0.020559 -0.562304 17 8 0 2.539295 -1.284465 -0.033132 18 1 0 3.495606 -1.133645 -0.138969 19 8 0 -1.756511 0.558259 -0.689294 20 8 0 -2.522712 0.988077 0.298156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095133 0.000000 3 H 1.769378 1.093581 0.000000 4 H 1.779235 1.094800 1.777953 0.000000 5 C 2.157771 1.527889 2.182870 2.165979 0.000000 6 H 2.528598 2.158943 3.079439 2.453689 1.099252 7 C 2.821448 2.597078 2.909397 3.527372 1.536910 8 H 2.654044 2.866711 3.299028 3.829538 2.164988 9 H 3.794072 3.503877 3.884767 4.297737 2.140990 10 C 3.507268 3.202492 2.955589 4.212360 2.600503 11 H 3.861451 3.265620 2.823675 4.124917 2.717278 12 C 4.872541 4.688339 4.461515 5.708536 3.930764 13 H 4.971469 5.016882 4.922591 6.076824 4.297488 14 H 5.481589 5.169710 5.044390 6.105680 4.142318 15 H 5.516057 5.308861 4.875053 6.325696 4.748203 16 O 3.308353 2.341746 2.596282 2.598496 1.440517 17 O 4.478412 3.650265 3.999365 3.903361 2.344899 18 H 4.927099 4.044819 4.458853 4.037144 2.910843 19 O 3.141884 3.099454 2.568006 4.146423 3.211506 20 O 3.235579 3.611247 3.335133 4.676818 3.784855 6 7 8 9 10 6 H 0.000000 7 C 2.147628 0.000000 8 H 2.478195 1.096843 0.000000 9 H 2.406953 1.095349 1.759756 0.000000 10 C 3.511275 1.528420 2.150720 2.132290 0.000000 11 H 3.732592 2.170843 3.045817 2.639179 1.093996 12 C 4.676222 2.556534 2.910472 2.638935 1.523572 13 H 4.892416 2.789965 2.726677 2.864181 2.169299 14 H 4.770539 2.836623 3.370471 2.492175 2.152742 15 H 5.599536 3.500239 3.855456 3.685495 2.168055 16 O 2.061988 2.459844 3.396169 2.716130 3.024513 17 O 2.515776 2.853443 3.823688 2.503230 3.540051 18 H 2.873309 3.712395 4.622955 3.400217 4.455109 19 O 4.169621 2.484833 2.638269 3.395942 1.486883 20 O 4.529313 2.886735 2.499789 3.774358 2.341594 11 12 13 14 15 11 H 0.000000 12 C 2.168571 0.000000 13 H 3.079298 1.094679 0.000000 14 H 2.506131 1.095434 1.779729 0.000000 15 H 2.505946 1.095026 1.779496 1.775893 0.000000 16 O 2.601441 4.293953 4.946684 4.282273 4.972650 17 O 3.183894 4.411207 5.054675 4.039299 5.187947 18 H 4.029737 5.380224 6.022885 4.995406 6.133219 19 O 2.005222 2.450597 2.779763 3.397392 2.642322 20 O 3.181383 2.880110 2.679288 3.908409 3.158099 16 17 18 19 20 16 O 0.000000 17 O 1.462247 0.000000 18 H 1.889423 0.973899 0.000000 19 O 3.831338 4.720183 5.545280 0.000000 20 O 4.740601 5.558607 6.396322 1.321690 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 0.299072 2.536863 0.626434 2 6 0 0.925667 1.989354 -0.085555 3 1 0 0.384979 1.932867 -1.034441 4 1 0 1.851524 2.552108 -0.242668 5 6 0 1.238358 0.600609 0.469472 6 1 0 1.869818 0.697691 1.364004 7 6 0 0.021964 -0.262848 0.839498 8 1 0 -0.549355 0.232709 1.633905 9 1 0 0.396685 -1.202889 1.258660 10 6 0 -0.925933 -0.614214 -0.306844 11 1 0 -0.366986 -0.781642 -1.232248 12 6 0 -1.842325 -1.793840 -0.006879 13 1 0 -2.415547 -1.618430 0.909074 14 1 0 -1.240641 -2.699929 0.123331 15 1 0 -2.541892 -1.960569 -0.832645 16 8 0 2.028723 -0.020559 -0.562304 17 8 0 2.539295 -1.284465 -0.033132 18 1 0 3.495606 -1.133645 -0.138969 19 8 0 -1.756511 0.558259 -0.689294 20 8 0 -2.522712 0.988077 0.298156 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3658877 1.0708095 0.8267995 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 499.4466509250 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 499.4344541770 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.30D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 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) = -497.864060622 A.U. after 20 cycles NFock= 20 Conv=0.27D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36681 -19.32047 -19.32027 -19.31852 -10.35785 Alpha occ. eigenvalues -- -10.35426 -10.29693 -10.28931 -10.28549 -1.28707 Alpha occ. eigenvalues -- -1.22547 -1.02833 -0.98208 -0.88625 -0.85006 Alpha occ. eigenvalues -- -0.79929 -0.71662 -0.67544 -0.62414 -0.61443 Alpha occ. eigenvalues -- -0.59311 -0.58118 -0.57536 -0.55619 -0.51602 Alpha occ. eigenvalues -- -0.50970 -0.49057 -0.48254 -0.47968 -0.47415 Alpha occ. eigenvalues -- -0.44690 -0.44347 -0.42600 -0.40400 -0.36662 Alpha occ. eigenvalues -- -0.36409 -0.35698 Alpha virt. eigenvalues -- 0.02694 0.03582 0.03891 0.04022 0.05467 Alpha virt. eigenvalues -- 0.05670 0.05735 0.06125 0.06785 0.07795 Alpha virt. eigenvalues -- 0.08262 0.08515 0.10045 0.10630 0.11221 Alpha virt. eigenvalues -- 0.11593 0.12115 0.12220 0.12977 0.13366 Alpha virt. eigenvalues -- 0.13666 0.14060 0.14623 0.14961 0.15279 Alpha virt. eigenvalues -- 0.15568 0.15933 0.16054 0.16912 0.17689 Alpha virt. eigenvalues -- 0.18212 0.18742 0.19335 0.19672 0.20256 Alpha virt. eigenvalues -- 0.21169 0.21455 0.22301 0.22659 0.22756 Alpha virt. eigenvalues -- 0.23122 0.23846 0.24412 0.24914 0.25480 Alpha virt. eigenvalues -- 0.25835 0.26318 0.26870 0.27330 0.28025 Alpha virt. eigenvalues -- 0.28523 0.29096 0.29801 0.30313 0.30710 Alpha virt. eigenvalues -- 0.30995 0.32012 0.32034 0.32319 0.32722 Alpha virt. eigenvalues -- 0.33609 0.33849 0.34467 0.34783 0.35332 Alpha virt. eigenvalues -- 0.36101 0.36838 0.36959 0.37101 0.37643 Alpha virt. eigenvalues -- 0.38282 0.38694 0.38884 0.39906 0.40305 Alpha virt. eigenvalues -- 0.41011 0.41139 0.41685 0.42007 0.42464 Alpha virt. eigenvalues -- 0.42571 0.43290 0.43412 0.44033 0.44996 Alpha virt. eigenvalues -- 0.45444 0.46328 0.46705 0.46781 0.47154 Alpha virt. eigenvalues -- 0.47473 0.48351 0.48673 0.49294 0.49786 Alpha virt. eigenvalues -- 0.50277 0.51086 0.51451 0.52527 0.52613 Alpha virt. eigenvalues -- 0.53548 0.53681 0.54264 0.54511 0.55475 Alpha virt. eigenvalues -- 0.56155 0.56411 0.57066 0.57280 0.58328 Alpha virt. eigenvalues -- 0.58729 0.59915 0.60577 0.60745 0.61613 Alpha virt. eigenvalues -- 0.62002 0.62224 0.62707 0.63559 0.64518 Alpha virt. eigenvalues -- 0.65568 0.66673 0.67203 0.68464 0.69321 Alpha virt. eigenvalues -- 0.69626 0.71964 0.72260 0.72660 0.73606 Alpha virt. eigenvalues -- 0.74005 0.75074 0.75561 0.76335 0.76716 Alpha virt. eigenvalues -- 0.77108 0.77769 0.78315 0.78899 0.79262 Alpha virt. eigenvalues -- 0.80326 0.80884 0.81289 0.82044 0.82736 Alpha virt. eigenvalues -- 0.82897 0.83486 0.84356 0.85163 0.85788 Alpha virt. eigenvalues -- 0.86422 0.86743 0.87904 0.88166 0.88785 Alpha virt. eigenvalues -- 0.89397 0.89723 0.91015 0.91581 0.92626 Alpha virt. eigenvalues -- 0.92964 0.93651 0.93897 0.94386 0.94599 Alpha virt. eigenvalues -- 0.96261 0.96827 0.97232 0.97900 0.98548 Alpha virt. eigenvalues -- 0.98685 0.98883 0.99878 1.00487 1.00808 Alpha virt. eigenvalues -- 1.01183 1.02233 1.02646 1.03275 1.03333 Alpha virt. eigenvalues -- 1.04623 1.04850 1.05377 1.06209 1.07508 Alpha virt. eigenvalues -- 1.07970 1.09546 1.10189 1.10531 1.10759 Alpha virt. eigenvalues -- 1.12223 1.13101 1.13577 1.14151 1.15029 Alpha virt. eigenvalues -- 1.15331 1.15577 1.16857 1.17402 1.17672 Alpha virt. eigenvalues -- 1.18205 1.19577 1.20340 1.20635 1.21569 Alpha virt. eigenvalues -- 1.22124 1.22962 1.23659 1.24820 1.26291 Alpha virt. eigenvalues -- 1.26479 1.26772 1.27352 1.28374 1.29653 Alpha virt. eigenvalues -- 1.30387 1.31501 1.32611 1.33157 1.34487 Alpha virt. eigenvalues -- 1.35014 1.35122 1.36276 1.37133 1.38731 Alpha virt. eigenvalues -- 1.38859 1.39947 1.40938 1.41704 1.42411 Alpha virt. eigenvalues -- 1.43179 1.44086 1.45461 1.45994 1.46754 Alpha virt. eigenvalues -- 1.47944 1.48202 1.48437 1.49463 1.50632 Alpha virt. eigenvalues -- 1.50942 1.51604 1.52928 1.53261 1.54310 Alpha virt. eigenvalues -- 1.54825 1.54900 1.55757 1.56392 1.56825 Alpha virt. eigenvalues -- 1.57527 1.58722 1.59168 1.60506 1.61192 Alpha virt. eigenvalues -- 1.62347 1.62583 1.63376 1.64449 1.65540 Alpha virt. eigenvalues -- 1.65900 1.66714 1.67310 1.68464 1.68634 Alpha virt. eigenvalues -- 1.69468 1.70501 1.71219 1.71610 1.72538 Alpha virt. eigenvalues -- 1.72911 1.74321 1.75634 1.76334 1.76903 Alpha virt. eigenvalues -- 1.78186 1.78631 1.80190 1.80751 1.81287 Alpha virt. eigenvalues -- 1.82296 1.82834 1.82918 1.84399 1.85300 Alpha virt. eigenvalues -- 1.86152 1.86499 1.87351 1.87853 1.89103 Alpha virt. eigenvalues -- 1.89748 1.90458 1.92358 1.93228 1.94199 Alpha virt. eigenvalues -- 1.95387 1.96121 1.96960 1.98425 1.98869 Alpha virt. eigenvalues -- 1.99841 2.01510 2.01920 2.04658 2.05698 Alpha virt. eigenvalues -- 2.06751 2.07077 2.07797 2.08352 2.08485 Alpha virt. eigenvalues -- 2.10141 2.11492 2.12141 2.13420 2.14053 Alpha virt. eigenvalues -- 2.15154 2.16754 2.16829 2.17325 2.19428 Alpha virt. eigenvalues -- 2.20743 2.22128 2.22531 2.22708 2.24633 Alpha virt. eigenvalues -- 2.26098 2.26831 2.27489 2.29807 2.30381 Alpha virt. eigenvalues -- 2.30455 2.32830 2.33336 2.34162 2.35651 Alpha virt. eigenvalues -- 2.36193 2.36766 2.37719 2.40109 2.40449 Alpha virt. eigenvalues -- 2.41350 2.43032 2.43970 2.46190 2.48839 Alpha virt. eigenvalues -- 2.51447 2.51848 2.52235 2.54321 2.56182 Alpha virt. eigenvalues -- 2.57556 2.58183 2.60071 2.61863 2.63447 Alpha virt. eigenvalues -- 2.65559 2.65718 2.67660 2.68529 2.71232 Alpha virt. eigenvalues -- 2.74471 2.74791 2.75759 2.76775 2.80078 Alpha virt. eigenvalues -- 2.80481 2.81956 2.84269 2.86836 2.87808 Alpha virt. eigenvalues -- 2.90716 2.92781 2.93685 2.96478 2.97522 Alpha virt. eigenvalues -- 2.99732 3.00854 3.02811 3.06157 3.07140 Alpha virt. eigenvalues -- 3.08505 3.14414 3.15824 3.18162 3.19222 Alpha virt. eigenvalues -- 3.20813 3.23052 3.24786 3.25279 3.26409 Alpha virt. eigenvalues -- 3.28454 3.29531 3.31618 3.32262 3.34207 Alpha virt. eigenvalues -- 3.37389 3.38495 3.41238 3.42417 3.43795 Alpha virt. eigenvalues -- 3.44891 3.45181 3.46926 3.48828 3.49690 Alpha virt. eigenvalues -- 3.50021 3.51728 3.52098 3.53531 3.54434 Alpha virt. eigenvalues -- 3.55654 3.57292 3.59479 3.60202 3.60654 Alpha virt. eigenvalues -- 3.62354 3.64478 3.65199 3.65963 3.68099 Alpha virt. eigenvalues -- 3.69965 3.70284 3.70666 3.72236 3.73400 Alpha virt. eigenvalues -- 3.73978 3.75300 3.76813 3.77754 3.78580 Alpha virt. eigenvalues -- 3.81007 3.81404 3.81897 3.85170 3.87088 Alpha virt. eigenvalues -- 3.88824 3.89273 3.91190 3.92564 3.94196 Alpha virt. eigenvalues -- 3.95659 3.96793 3.97487 3.97974 3.99953 Alpha virt. eigenvalues -- 4.00678 4.01390 4.03580 4.04549 4.04947 Alpha virt. eigenvalues -- 4.06059 4.07236 4.08199 4.09342 4.09835 Alpha virt. eigenvalues -- 4.12573 4.13233 4.14902 4.15050 4.16454 Alpha virt. eigenvalues -- 4.17216 4.19619 4.20832 4.22908 4.25325 Alpha virt. eigenvalues -- 4.25513 4.28326 4.30961 4.32434 4.32997 Alpha virt. eigenvalues -- 4.36243 4.37341 4.38507 4.39144 4.40977 Alpha virt. eigenvalues -- 4.42214 4.43874 4.45272 4.46747 4.49058 Alpha virt. eigenvalues -- 4.50061 4.52489 4.53366 4.54267 4.55578 Alpha virt. eigenvalues -- 4.57207 4.58641 4.60124 4.61078 4.61936 Alpha virt. eigenvalues -- 4.62982 4.64609 4.66554 4.68654 4.69784 Alpha virt. eigenvalues -- 4.70908 4.71859 4.74618 4.75870 4.77260 Alpha virt. eigenvalues -- 4.81019 4.82855 4.84291 4.84717 4.86370 Alpha virt. eigenvalues -- 4.88739 4.91847 4.93151 4.95547 4.97811 Alpha virt. eigenvalues -- 4.97953 4.99932 5.00699 5.01016 5.02351 Alpha virt. eigenvalues -- 5.03652 5.07026 5.09063 5.09707 5.10457 Alpha virt. eigenvalues -- 5.12031 5.14182 5.16079 5.16727 5.18371 Alpha virt. eigenvalues -- 5.19835 5.21497 5.22117 5.23222 5.25012 Alpha virt. eigenvalues -- 5.27123 5.28402 5.31155 5.32527 5.34061 Alpha virt. eigenvalues -- 5.36256 5.37990 5.39638 5.43644 5.46023 Alpha virt. eigenvalues -- 5.49597 5.51163 5.53043 5.54635 5.56138 Alpha virt. eigenvalues -- 5.58531 5.62826 5.66653 5.68236 5.69538 Alpha virt. eigenvalues -- 5.72393 5.79465 5.80754 5.83360 5.86308 Alpha virt. eigenvalues -- 5.88985 5.89397 5.93419 5.94820 5.96483 Alpha virt. eigenvalues -- 5.98326 5.99110 6.02849 6.06895 6.09453 Alpha virt. eigenvalues -- 6.13481 6.21563 6.26433 6.28025 6.29201 Alpha virt. eigenvalues -- 6.30049 6.32528 6.34015 6.39733 6.41191 Alpha virt. eigenvalues -- 6.45389 6.48231 6.50523 6.52526 6.54035 Alpha virt. eigenvalues -- 6.56290 6.58452 6.60631 6.62800 6.65261 Alpha virt. eigenvalues -- 6.67689 6.70337 6.72311 6.75044 6.75319 Alpha virt. eigenvalues -- 6.79521 6.80799 6.82551 6.84648 6.87609 Alpha virt. eigenvalues -- 6.90364 6.93244 6.94177 6.96819 6.98246 Alpha virt. eigenvalues -- 7.02127 7.07085 7.08980 7.12732 7.14276 Alpha virt. eigenvalues -- 7.18612 7.20608 7.20707 7.25693 7.30320 Alpha virt. eigenvalues -- 7.34911 7.45182 7.47254 7.52936 7.66470 Alpha virt. eigenvalues -- 7.76246 7.82147 7.93403 8.11600 8.27656 Alpha virt. eigenvalues -- 8.31548 13.29205 14.73700 15.19201 15.41864 Alpha virt. eigenvalues -- 17.21997 17.42794 17.67823 18.21009 18.99899 Beta occ. eigenvalues -- -19.35785 -19.32046 -19.31852 -19.30347 -10.35818 Beta occ. eigenvalues -- -10.35427 -10.29674 -10.28909 -10.28547 -1.25822 Beta occ. eigenvalues -- -1.22545 -1.02813 -0.95507 -0.87578 -0.84487 Beta occ. eigenvalues -- -0.79863 -0.71191 -0.67016 -0.62266 -0.60948 Beta occ. eigenvalues -- -0.58051 -0.57633 -0.55203 -0.53399 -0.51436 Beta occ. eigenvalues -- -0.49926 -0.48697 -0.48108 -0.47571 -0.45989 Beta occ. eigenvalues -- -0.44375 -0.43694 -0.41729 -0.40274 -0.35966 Beta occ. eigenvalues -- -0.34620 Beta virt. eigenvalues -- -0.03181 0.02698 0.03604 0.03910 0.04035 Beta virt. eigenvalues -- 0.05471 0.05684 0.05774 0.06180 0.06778 Beta virt. eigenvalues -- 0.07798 0.08295 0.08515 0.10054 0.10647 Beta virt. eigenvalues -- 0.11317 0.11741 0.12136 0.12228 0.13006 Beta virt. eigenvalues -- 0.13400 0.13693 0.14198 0.14646 0.14993 Beta virt. eigenvalues -- 0.15356 0.15615 0.16012 0.16088 0.17165 Beta virt. eigenvalues -- 0.17694 0.18308 0.18811 0.19422 0.19692 Beta virt. eigenvalues -- 0.20303 0.21264 0.21506 0.22455 0.22759 Beta virt. eigenvalues -- 0.23002 0.23288 0.24311 0.24505 0.25022 Beta virt. eigenvalues -- 0.25487 0.25897 0.26376 0.26942 0.27466 Beta virt. eigenvalues -- 0.28114 0.28687 0.29385 0.29845 0.30435 Beta virt. eigenvalues -- 0.30768 0.31043 0.32017 0.32063 0.32388 Beta virt. eigenvalues -- 0.32747 0.33679 0.33849 0.34477 0.34794 Beta virt. eigenvalues -- 0.35357 0.36123 0.36826 0.36977 0.37126 Beta virt. eigenvalues -- 0.37667 0.38322 0.38756 0.38928 0.39917 Beta virt. eigenvalues -- 0.40347 0.41062 0.41193 0.41721 0.42019 Beta virt. eigenvalues -- 0.42471 0.42590 0.43308 0.43440 0.44082 Beta virt. eigenvalues -- 0.45029 0.45493 0.46334 0.46708 0.46822 Beta virt. eigenvalues -- 0.47174 0.47495 0.48393 0.48685 0.49295 Beta virt. eigenvalues -- 0.49807 0.50305 0.51112 0.51466 0.52561 Beta virt. eigenvalues -- 0.52626 0.53568 0.53792 0.54317 0.54552 Beta virt. eigenvalues -- 0.55506 0.56221 0.56463 0.57074 0.57300 Beta virt. eigenvalues -- 0.58365 0.58765 0.59984 0.60609 0.60781 Beta virt. eigenvalues -- 0.61626 0.62020 0.62249 0.62774 0.63628 Beta virt. eigenvalues -- 0.64557 0.65610 0.66690 0.67211 0.68564 Beta virt. eigenvalues -- 0.69458 0.69769 0.72016 0.72298 0.72681 Beta virt. eigenvalues -- 0.73678 0.74147 0.75148 0.75686 0.76376 Beta virt. eigenvalues -- 0.76816 0.77283 0.77823 0.78363 0.78924 Beta virt. eigenvalues -- 0.79386 0.80385 0.80934 0.81373 0.82134 Beta virt. eigenvalues -- 0.82783 0.82924 0.83744 0.84452 0.85229 Beta virt. eigenvalues -- 0.85813 0.86490 0.86771 0.87943 0.88284 Beta virt. eigenvalues -- 0.88885 0.89566 0.89804 0.91137 0.91643 Beta virt. eigenvalues -- 0.92735 0.93053 0.93690 0.94016 0.94455 Beta virt. eigenvalues -- 0.94666 0.96297 0.96928 0.97391 0.98020 Beta virt. eigenvalues -- 0.98635 0.98764 0.98991 0.99991 1.00503 Beta virt. eigenvalues -- 1.00874 1.01240 1.02294 1.02698 1.03308 Beta virt. eigenvalues -- 1.03443 1.04663 1.04906 1.05533 1.06258 Beta virt. eigenvalues -- 1.07527 1.08029 1.09697 1.10233 1.10549 Beta virt. eigenvalues -- 1.10783 1.12269 1.13134 1.13615 1.14170 Beta virt. eigenvalues -- 1.15071 1.15393 1.15690 1.16871 1.17471 Beta virt. eigenvalues -- 1.17702 1.18257 1.19613 1.20421 1.20674 Beta virt. eigenvalues -- 1.21632 1.22177 1.23024 1.23759 1.24835 Beta virt. eigenvalues -- 1.26380 1.26538 1.26790 1.27397 1.28415 Beta virt. eigenvalues -- 1.29726 1.30462 1.31570 1.32634 1.33211 Beta virt. eigenvalues -- 1.34543 1.35116 1.35164 1.36313 1.37185 Beta virt. eigenvalues -- 1.38812 1.38892 1.39976 1.41277 1.41834 Beta virt. eigenvalues -- 1.42475 1.43286 1.44141 1.45477 1.46051 Beta virt. eigenvalues -- 1.46918 1.48071 1.48220 1.48561 1.49494 Beta virt. eigenvalues -- 1.50676 1.51058 1.51654 1.53064 1.53419 Beta virt. eigenvalues -- 1.54447 1.54872 1.54939 1.55874 1.56457 Beta virt. eigenvalues -- 1.56895 1.57596 1.58758 1.59195 1.60557 Beta virt. eigenvalues -- 1.61251 1.62368 1.62624 1.63442 1.64475 Beta virt. eigenvalues -- 1.65657 1.65931 1.66833 1.67427 1.68519 Beta virt. eigenvalues -- 1.68742 1.69525 1.70547 1.71325 1.71732 Beta virt. eigenvalues -- 1.72640 1.72959 1.74354 1.75689 1.76402 Beta virt. eigenvalues -- 1.77036 1.78291 1.78655 1.80322 1.80899 Beta virt. eigenvalues -- 1.81396 1.82431 1.82943 1.83008 1.84433 Beta virt. eigenvalues -- 1.85392 1.86273 1.86552 1.87532 1.87929 Beta virt. eigenvalues -- 1.89180 1.89975 1.90572 1.92441 1.93303 Beta virt. eigenvalues -- 1.94287 1.95492 1.96263 1.97100 1.98536 Beta virt. eigenvalues -- 1.99159 1.99936 2.01593 2.02174 2.04751 Beta virt. eigenvalues -- 2.05790 2.06935 2.07338 2.08017 2.08503 Beta virt. eigenvalues -- 2.08721 2.10223 2.11748 2.12432 2.13827 Beta virt. eigenvalues -- 2.14598 2.15330 2.16900 2.17108 2.17485 Beta virt. eigenvalues -- 2.20088 2.20869 2.22469 2.22724 2.23057 Beta virt. eigenvalues -- 2.24938 2.26341 2.27288 2.27812 2.30155 Beta virt. eigenvalues -- 2.30733 2.31027 2.33046 2.33715 2.34435 Beta virt. eigenvalues -- 2.35977 2.36870 2.37204 2.37966 2.40198 Beta virt. eigenvalues -- 2.40595 2.41820 2.43395 2.44229 2.46288 Beta virt. eigenvalues -- 2.49080 2.51735 2.52173 2.52369 2.54472 Beta virt. eigenvalues -- 2.56482 2.57654 2.58387 2.60467 2.62307 Beta virt. eigenvalues -- 2.63679 2.65815 2.66104 2.67897 2.68639 Beta virt. eigenvalues -- 2.71450 2.74808 2.75047 2.75858 2.77056 Beta virt. eigenvalues -- 2.80223 2.80786 2.82179 2.84489 2.86935 Beta virt. eigenvalues -- 2.87924 2.90896 2.93115 2.93952 2.96594 Beta virt. eigenvalues -- 2.97698 3.00068 3.01047 3.03330 3.06328 Beta virt. eigenvalues -- 3.07442 3.08920 3.14533 3.16024 3.18294 Beta virt. eigenvalues -- 3.19376 3.20857 3.23284 3.25039 3.25570 Beta virt. eigenvalues -- 3.26590 3.28552 3.29990 3.31905 3.32620 Beta virt. eigenvalues -- 3.34537 3.37552 3.38625 3.41498 3.42531 Beta virt. eigenvalues -- 3.43899 3.44941 3.45341 3.47037 3.49006 Beta virt. eigenvalues -- 3.49743 3.50090 3.51808 3.52157 3.53579 Beta virt. eigenvalues -- 3.54504 3.55748 3.57381 3.59527 3.60291 Beta virt. eigenvalues -- 3.60750 3.62461 3.64584 3.65309 3.66016 Beta virt. eigenvalues -- 3.68167 3.70036 3.70343 3.70765 3.72286 Beta virt. eigenvalues -- 3.73494 3.74099 3.75361 3.76848 3.77795 Beta virt. eigenvalues -- 3.78612 3.81063 3.81487 3.81955 3.85189 Beta virt. eigenvalues -- 3.87105 3.88923 3.89301 3.91203 3.92595 Beta virt. eigenvalues -- 3.94305 3.95724 3.96869 3.97553 3.98012 Beta virt. eigenvalues -- 4.00044 4.00728 4.01457 4.03693 4.04586 Beta virt. eigenvalues -- 4.04996 4.06107 4.07279 4.08221 4.09442 Beta virt. eigenvalues -- 4.09942 4.12612 4.13258 4.14945 4.15105 Beta virt. eigenvalues -- 4.16520 4.17266 4.19661 4.20932 4.22950 Beta virt. eigenvalues -- 4.25388 4.25593 4.28365 4.31200 4.32473 Beta virt. eigenvalues -- 4.33279 4.36856 4.37630 4.38614 4.39572 Beta virt. eigenvalues -- 4.41042 4.42450 4.44018 4.45388 4.46817 Beta virt. eigenvalues -- 4.49095 4.50202 4.52839 4.53476 4.54560 Beta virt. eigenvalues -- 4.56743 4.58018 4.59082 4.60264 4.61375 Beta virt. eigenvalues -- 4.62068 4.63140 4.64877 4.66689 4.68843 Beta virt. eigenvalues -- 4.70431 4.70936 4.72028 4.75085 4.75900 Beta virt. eigenvalues -- 4.77434 4.81391 4.82965 4.84573 4.85146 Beta virt. eigenvalues -- 4.86645 4.88908 4.92161 4.93163 4.95741 Beta virt. eigenvalues -- 4.97944 4.98083 4.99962 5.00743 5.01139 Beta virt. eigenvalues -- 5.02380 5.03720 5.07109 5.09080 5.09837 Beta virt. eigenvalues -- 5.10591 5.12175 5.14259 5.16107 5.16770 Beta virt. eigenvalues -- 5.18404 5.19890 5.21547 5.22193 5.23273 Beta virt. eigenvalues -- 5.25047 5.27196 5.28440 5.31211 5.32581 Beta virt. eigenvalues -- 5.34103 5.36322 5.38076 5.39665 5.43720 Beta virt. eigenvalues -- 5.46100 5.49639 5.51232 5.53068 5.54658 Beta virt. eigenvalues -- 5.56179 5.58571 5.62894 5.66737 5.68359 Beta virt. eigenvalues -- 5.69880 5.72756 5.79532 5.81023 5.83540 Beta virt. eigenvalues -- 5.86409 5.89101 5.89437 5.93661 5.95207 Beta virt. eigenvalues -- 5.96598 5.99829 6.00127 6.03523 6.07169 Beta virt. eigenvalues -- 6.10191 6.13502 6.22626 6.26959 6.29731 Beta virt. eigenvalues -- 6.30933 6.31480 6.34926 6.35550 6.40555 Beta virt. eigenvalues -- 6.41489 6.45675 6.49379 6.50580 6.53453 Beta virt. eigenvalues -- 6.55436 6.56834 6.59575 6.61245 6.63628 Beta virt. eigenvalues -- 6.66534 6.68477 6.71771 6.74090 6.75148 Beta virt. eigenvalues -- 6.75523 6.80080 6.84332 6.85962 6.87800 Beta virt. eigenvalues -- 6.88244 6.91505 6.94138 6.94346 6.98158 Beta virt. eigenvalues -- 7.00357 7.04327 7.07113 7.09118 7.15917 Beta virt. eigenvalues -- 7.16873 7.18802 7.20670 7.21849 7.27892 Beta virt. eigenvalues -- 7.31053 7.36459 7.47254 7.48279 7.53007 Beta virt. eigenvalues -- 7.66480 7.77349 7.82179 7.94726 8.11604 Beta virt. eigenvalues -- 8.28570 8.31658 13.32075 14.73704 15.19651 Beta virt. eigenvalues -- 15.42709 17.21999 17.42806 17.67828 18.21043 Beta virt. eigenvalues -- 18.99938 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.334620 0.370750 -0.006689 -0.000475 0.001360 0.004820 2 C 0.370750 6.064399 0.356566 0.473295 -0.153058 -0.160535 3 H -0.006689 0.356566 0.400502 -0.013109 -0.005501 -0.008920 4 H -0.000475 0.473295 -0.013109 0.417542 -0.057284 -0.033981 5 C 0.001360 -0.153058 -0.005501 -0.057284 5.588904 0.411839 6 H 0.004820 -0.160535 -0.008920 -0.033981 0.411839 0.639950 7 C 0.015087 0.029881 -0.058014 0.002963 -0.071316 -0.092968 8 H -0.014127 0.026928 0.012433 0.005593 0.037907 -0.041044 9 H 0.006895 0.014921 -0.001485 -0.000763 -0.147787 -0.034840 10 C -0.005524 -0.035683 0.016045 -0.010507 0.142057 0.046660 11 H -0.002052 -0.002168 0.004085 -0.002645 0.019971 0.008651 12 C 0.001682 0.000813 -0.000277 0.001282 -0.043040 -0.002659 13 H -0.000075 0.000966 -0.000007 0.000058 0.001766 0.000431 14 H -0.000170 0.000318 0.000106 0.000209 0.005680 -0.000926 15 H 0.000353 -0.000023 -0.000091 -0.000026 -0.006953 -0.000086 16 O -0.008912 0.078382 0.024723 0.019186 -0.089844 -0.150890 17 O 0.000681 0.001006 -0.001466 -0.000507 -0.055202 0.020215 18 H 0.000437 -0.003949 -0.001362 -0.000144 -0.007872 0.012802 19 O 0.003191 0.000950 -0.011879 0.000214 -0.019376 -0.000367 20 O 0.003704 0.003928 -0.000309 0.002258 -0.002628 -0.002268 7 8 9 10 11 12 1 H 0.015087 -0.014127 0.006895 -0.005524 -0.002052 0.001682 2 C 0.029881 0.026928 0.014921 -0.035683 -0.002168 0.000813 3 H -0.058014 0.012433 -0.001485 0.016045 0.004085 -0.000277 4 H 0.002963 0.005593 -0.000763 -0.010507 -0.002645 0.001282 5 C -0.071316 0.037907 -0.147787 0.142057 0.019971 -0.043040 6 H -0.092968 -0.041044 -0.034840 0.046660 0.008651 -0.002659 7 C 6.061794 0.172317 0.516831 -0.219119 -0.049874 0.079352 8 H 0.172317 0.611059 -0.121583 -0.023524 0.016382 -0.037572 9 H 0.516831 -0.121583 0.683175 -0.094730 -0.016296 0.000964 10 C -0.219119 -0.023524 -0.094730 5.965777 0.255106 -0.293420 11 H -0.049874 0.016382 -0.016296 0.255106 0.576088 -0.173752 12 C 0.079352 -0.037572 0.000964 -0.293420 -0.173752 6.374309 13 H -0.022310 -0.009777 -0.009108 -0.026272 -0.002907 0.398141 14 H -0.003657 0.005762 -0.013398 -0.025781 -0.004730 0.415555 15 H 0.003669 -0.005388 0.008057 -0.036208 -0.033403 0.454891 16 O 0.054392 -0.007748 0.023129 0.001176 -0.032746 0.012975 17 O -0.055859 0.020804 -0.060890 0.014890 0.006735 -0.001036 18 H 0.019076 -0.002286 0.006939 -0.003471 -0.000638 -0.000313 19 O 0.074682 -0.007177 -0.002823 -0.226466 0.034250 0.048040 20 O 0.001228 -0.013009 0.015517 -0.101420 -0.000125 0.001235 13 14 15 16 17 18 1 H -0.000075 -0.000170 0.000353 -0.008912 0.000681 0.000437 2 C 0.000966 0.000318 -0.000023 0.078382 0.001006 -0.003949 3 H -0.000007 0.000106 -0.000091 0.024723 -0.001466 -0.001362 4 H 0.000058 0.000209 -0.000026 0.019186 -0.000507 -0.000144 5 C 0.001766 0.005680 -0.006953 -0.089844 -0.055202 -0.007872 6 H 0.000431 -0.000926 -0.000086 -0.150890 0.020215 0.012802 7 C -0.022310 -0.003657 0.003669 0.054392 -0.055859 0.019076 8 H -0.009777 0.005762 -0.005388 -0.007748 0.020804 -0.002286 9 H -0.009108 -0.013398 0.008057 0.023129 -0.060890 0.006939 10 C -0.026272 -0.025781 -0.036208 0.001176 0.014890 -0.003471 11 H -0.002907 -0.004730 -0.033403 -0.032746 0.006735 -0.000638 12 C 0.398141 0.415555 0.454891 0.012975 -0.001036 -0.000313 13 H 0.388153 -0.008280 -0.007915 -0.000509 0.000068 -0.000091 14 H -0.008280 0.350860 0.003407 0.000297 0.004226 -0.000321 15 H -0.007915 0.003407 0.378074 0.001638 -0.000415 0.000022 16 O -0.000509 0.000297 0.001638 8.707008 -0.125750 0.006801 17 O 0.000068 0.004226 -0.000415 -0.125750 8.399347 0.138761 18 H -0.000091 -0.000321 0.000022 0.006801 0.138761 0.678594 19 O 0.009515 -0.004142 -0.011083 0.000425 -0.001154 0.000130 20 O 0.022970 -0.003030 -0.000405 0.001411 -0.000225 0.000016 19 20 1 H 0.003191 0.003704 2 C 0.000950 0.003928 3 H -0.011879 -0.000309 4 H 0.000214 0.002258 5 C -0.019376 -0.002628 6 H -0.000367 -0.002268 7 C 0.074682 0.001228 8 H -0.007177 -0.013009 9 H -0.002823 0.015517 10 C -0.226466 -0.101420 11 H 0.034250 -0.000125 12 C 0.048040 0.001235 13 H 0.009515 0.022970 14 H -0.004142 -0.003030 15 H -0.011083 -0.000405 16 O 0.000425 0.001411 17 O -0.001154 -0.000225 18 H 0.000130 0.000016 19 O 8.601024 -0.234343 20 O -0.234343 8.703697 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.002811 -0.001211 0.000899 -0.002513 0.000277 0.000846 2 C -0.001211 0.017169 -0.001361 -0.000165 -0.008854 -0.003155 3 H 0.000899 -0.001361 0.000988 -0.000884 0.001371 0.000224 4 H -0.002513 -0.000165 -0.000884 0.007448 -0.002083 -0.001880 5 C 0.000277 -0.008854 0.001371 -0.002083 0.013474 0.006232 6 H 0.000846 -0.003155 0.000224 -0.001880 0.006232 0.002458 7 C -0.000294 0.007500 0.000136 -0.000636 -0.016444 0.001064 8 H -0.000060 -0.000906 -0.000411 -0.001176 0.006284 0.002426 9 H -0.000431 0.002980 0.000004 0.001275 -0.011386 -0.005519 10 C 0.001608 -0.004882 0.000648 0.000879 0.003491 -0.001755 11 H 0.000467 -0.002268 -0.000787 -0.000497 0.004569 0.000361 12 C -0.000192 -0.000050 0.000186 0.000280 0.001767 -0.000163 13 H -0.000038 -0.000391 0.000076 0.000007 0.001254 0.000063 14 H 0.000025 0.000389 -0.000059 0.000037 -0.001164 -0.000046 15 H -0.000050 -0.000062 0.000050 0.000037 0.000238 0.000010 16 O -0.000196 0.000809 0.000032 0.000612 -0.001499 -0.001364 17 O 0.000081 -0.000372 0.000035 -0.000217 0.001036 0.000219 18 H 0.000003 0.000088 -0.000017 0.000014 -0.000361 0.000024 19 O -0.001249 -0.000590 -0.002023 -0.001939 0.002614 0.001009 20 O 0.000122 0.003130 0.001098 0.001323 -0.005218 -0.000532 7 8 9 10 11 12 1 H -0.000294 -0.000060 -0.000431 0.001608 0.000467 -0.000192 2 C 0.007500 -0.000906 0.002980 -0.004882 -0.002268 -0.000050 3 H 0.000136 -0.000411 0.000004 0.000648 -0.000787 0.000186 4 H -0.000636 -0.001176 0.001275 0.000879 -0.000497 0.000280 5 C -0.016444 0.006284 -0.011386 0.003491 0.004569 0.001767 6 H 0.001064 0.002426 -0.005519 -0.001755 0.000361 -0.000163 7 C 0.047293 0.001967 -0.021115 0.008117 0.003210 -0.004755 8 H 0.001967 0.017771 -0.024785 -0.010043 0.005957 -0.003011 9 H -0.021115 -0.024785 0.051162 0.009320 -0.010234 0.009767 10 C 0.008117 -0.010043 0.009320 -0.035009 -0.014678 0.005347 11 H 0.003210 0.005957 -0.010234 -0.014678 0.024724 -0.011025 12 C -0.004755 -0.003011 0.009767 0.005347 -0.011025 0.018937 13 H -0.001422 -0.001111 0.002441 0.008531 -0.001444 -0.004004 14 H 0.002594 0.001794 -0.005370 -0.000289 0.005088 -0.003124 15 H -0.002106 -0.001249 0.002143 -0.004164 -0.005335 0.007226 16 O 0.000038 -0.000970 0.002263 0.000684 -0.001288 0.000749 17 O 0.000391 0.000398 -0.000677 -0.000755 0.000242 -0.000311 18 H 0.000038 0.000004 -0.000022 0.000049 0.000081 0.000007 19 O -0.009648 0.009418 -0.006960 0.004991 0.002675 -0.003143 20 O -0.000928 -0.007953 0.003366 0.022911 0.003325 -0.010818 13 14 15 16 17 18 1 H -0.000038 0.000025 -0.000050 -0.000196 0.000081 0.000003 2 C -0.000391 0.000389 -0.000062 0.000809 -0.000372 0.000088 3 H 0.000076 -0.000059 0.000050 0.000032 0.000035 -0.000017 4 H 0.000007 0.000037 0.000037 0.000612 -0.000217 0.000014 5 C 0.001254 -0.001164 0.000238 -0.001499 0.001036 -0.000361 6 H 0.000063 -0.000046 0.000010 -0.001364 0.000219 0.000024 7 C -0.001422 0.002594 -0.002106 0.000038 0.000391 0.000038 8 H -0.001111 0.001794 -0.001249 -0.000970 0.000398 0.000004 9 H 0.002441 -0.005370 0.002143 0.002263 -0.000677 -0.000022 10 C 0.008531 -0.000289 -0.004164 0.000684 -0.000755 0.000049 11 H -0.001444 0.005088 -0.005335 -0.001288 0.000242 0.000081 12 C -0.004004 -0.003124 0.007226 0.000749 -0.000311 0.000007 13 H -0.005847 0.002385 0.000750 0.000115 -0.000065 0.000002 14 H 0.002385 0.001396 -0.004986 -0.000218 0.000182 -0.000012 15 H 0.000750 -0.004986 0.007690 0.000158 -0.000077 -0.000002 16 O 0.000115 -0.000218 0.000158 0.000885 -0.000127 0.000063 17 O -0.000065 0.000182 -0.000077 -0.000127 -0.000336 0.000208 18 H 0.000002 -0.000012 -0.000002 0.000063 0.000208 -0.000142 19 O -0.002186 -0.000968 0.005913 -0.001022 0.000270 -0.000006 20 O -0.002485 0.002209 -0.005658 0.000373 -0.000029 -0.000009 19 20 1 H -0.001249 0.000122 2 C -0.000590 0.003130 3 H -0.002023 0.001098 4 H -0.001939 0.001323 5 C 0.002614 -0.005218 6 H 0.001009 -0.000532 7 C -0.009648 -0.000928 8 H 0.009418 -0.007953 9 H -0.006960 0.003366 10 C 0.004991 0.022911 11 H 0.002675 0.003325 12 C -0.003143 -0.010818 13 H -0.002186 -0.002485 14 H -0.000968 0.002209 15 H 0.005913 -0.005658 16 O -0.001022 0.000373 17 O 0.000270 -0.000029 18 H -0.000006 -0.000009 19 O 0.456334 -0.162437 20 O -0.162437 0.861211 Mulliken charges and spin densities: 1 2 1 H 0.294443 -0.004715 2 C -1.067686 0.007798 3 H 0.294648 0.000208 4 H 0.196843 -0.000078 5 C 0.450376 -0.004402 6 H 0.384113 0.000522 7 C -0.458153 0.015000 8 H 0.374051 -0.005655 9 H 0.227277 -0.001776 10 C 0.660414 -0.004999 11 H 0.400070 0.003143 12 C -1.237170 0.003671 13 H 0.265185 -0.003367 14 H 0.278015 -0.000136 15 H 0.251887 0.000526 16 O -0.515142 0.000097 17 O -0.304229 0.000096 18 H 0.156871 0.000010 19 O -0.253611 0.291054 20 O -0.398202 0.703002 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.281752 0.003213 5 C 0.834489 -0.003879 7 C 0.143175 0.007568 10 C 1.060483 -0.001856 12 C -0.442083 0.000695 16 O -0.515142 0.000097 17 O -0.147358 0.000106 19 O -0.253611 0.291054 20 O -0.398202 0.703002 Electronic spatial extent (au): = 1418.3670 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4401 Y= -1.0695 Z= 0.9165 Tot= 2.8175 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.3970 YY= -54.0275 ZZ= -54.7900 XY= 4.6500 XZ= 1.6627 YZ= 0.9393 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6745 YY= 0.0440 ZZ= -0.7185 XY= 4.6500 XZ= 1.6627 YZ= 0.9393 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 56.7347 YYY= 0.7539 ZZZ= -2.7834 XYY= 4.1316 XXY= -18.5784 XXZ= -0.5004 XZZ= -0.8480 YZZ= 0.1338 YYZ= -0.6076 XYZ= -0.1908 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.8841 YYYY= -543.6909 ZZZZ= -159.2287 XXXY= -43.4425 XXXZ= -1.2324 YYYX= -15.4682 YYYZ= -0.2153 ZZZX= -1.3805 ZZZY= 2.8252 XXYY= -262.2038 XXZZ= -204.1720 YYZZ= -117.2584 XXYZ= 5.7456 YYXZ= -0.4861 ZZXY= -5.9720 N-N= 4.994344541770D+02 E-N=-2.165871223007D+03 KE= 4.946876418366D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00004 -0.19282 -0.06880 -0.06432 2 C(13) -0.00006 -0.06282 -0.02241 -0.02095 3 H(1) 0.00016 0.71837 0.25633 0.23962 4 H(1) 0.00003 0.15130 0.05399 0.05047 5 C(13) -0.00044 -0.50017 -0.17847 -0.16684 6 H(1) 0.00026 1.18228 0.42187 0.39437 7 C(13) 0.00229 2.57713 0.91958 0.85964 8 H(1) -0.00029 -1.29108 -0.46069 -0.43066 9 H(1) -0.00035 -1.54857 -0.55257 -0.51655 10 C(13) -0.00968 -10.88660 -3.88461 -3.63138 11 H(1) -0.00036 -1.61125 -0.57493 -0.53746 12 C(13) 0.00414 4.65853 1.66228 1.55392 13 H(1) -0.00003 -0.15308 -0.05462 -0.05106 14 H(1) -0.00042 -1.89326 -0.67556 -0.63152 15 H(1) -0.00026 -1.17609 -0.41966 -0.39230 16 O(17) 0.00023 -0.13941 -0.04975 -0.04650 17 O(17) -0.00003 0.01986 0.00709 0.00663 18 H(1) 0.00000 -0.00370 -0.00132 -0.00123 19 O(17) 0.04138 -25.08356 -8.95044 -8.36698 20 O(17) 0.03894 -23.60593 -8.42318 -7.87409 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004627 -0.000779 -0.003849 2 Atom 0.004843 -0.003144 -0.001699 3 Atom 0.006801 -0.002694 -0.004107 4 Atom 0.002559 -0.000959 -0.001600 5 Atom 0.006039 -0.003261 -0.002778 6 Atom 0.002835 -0.001778 -0.001057 7 Atom 0.000248 -0.009714 0.009466 8 Atom 0.004499 -0.006289 0.001790 9 Atom 0.000902 0.000710 -0.001612 10 Atom 0.001481 0.005813 -0.007294 11 Atom 0.004061 0.002445 -0.006506 12 Atom -0.006329 0.015020 -0.008690 13 Atom -0.007011 0.010702 -0.003692 14 Atom -0.001913 0.005207 -0.003294 15 Atom -0.004741 0.009301 -0.004560 16 Atom 0.002940 -0.002202 -0.000738 17 Atom 0.001608 -0.000548 -0.001060 18 Atom 0.001114 -0.000451 -0.000663 19 Atom 0.476615 0.173573 -0.650188 20 Atom 0.865219 0.266021 -1.131240 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005721 0.001914 0.001751 2 Atom 0.004224 0.001365 0.001060 3 Atom 0.006314 -0.003701 -0.001643 4 Atom 0.001905 -0.000254 -0.000049 5 Atom -0.000616 0.001798 -0.000092 6 Atom -0.000117 0.001625 -0.000036 7 Atom -0.003721 0.014367 0.002891 8 Atom -0.006331 0.009845 -0.004048 9 Atom -0.003964 0.002668 -0.002051 10 Atom -0.010408 0.001422 -0.001828 11 Atom -0.010300 -0.004759 0.005391 12 Atom 0.007351 -0.007260 -0.010332 13 Atom -0.000571 -0.001152 -0.005650 14 Atom -0.002783 -0.000120 -0.000972 15 Atom 0.002461 0.000806 0.003366 16 Atom -0.001406 -0.001585 0.000359 17 Atom -0.001203 -0.000025 0.000217 18 Atom -0.000625 -0.000011 0.000012 19 Atom 1.093978 0.540427 0.426092 20 Atom 2.044977 0.953729 0.797607 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0048 -2.578 -0.920 -0.860 -0.2744 0.6808 -0.6791 1 H(1) Bbb -0.0039 -2.101 -0.750 -0.701 -0.4953 0.5052 0.7067 Bcc 0.0088 4.679 1.670 1.561 0.8242 0.5303 0.1986 Baa -0.0050 -0.674 -0.241 -0.225 -0.3734 0.9172 -0.1391 2 C(13) Bbb -0.0020 -0.263 -0.094 -0.088 -0.2287 0.0543 0.9720 Bcc 0.0070 0.937 0.334 0.313 0.8990 0.3947 0.1895 Baa -0.0059 -3.143 -1.122 -1.048 -0.4872 0.8407 -0.2363 3 H(1) Bbb -0.0051 -2.744 -0.979 -0.915 0.1156 0.3303 0.9368 Bcc 0.0110 5.887 2.101 1.964 0.8656 0.4290 -0.2581 Baa -0.0018 -0.965 -0.344 -0.322 -0.3975 0.8745 -0.2780 4 H(1) Bbb -0.0016 -0.852 -0.304 -0.284 -0.0671 0.2745 0.9593 Bcc 0.0034 1.817 0.648 0.606 0.9151 0.4000 -0.0504 Baa -0.0033 -0.444 -0.158 -0.148 0.0930 0.9849 -0.1462 5 C(13) Bbb -0.0031 -0.419 -0.150 -0.140 -0.1796 0.1611 0.9705 Bcc 0.0064 0.863 0.308 0.288 0.9793 -0.0640 0.1918 Baa -0.0018 -0.950 -0.339 -0.317 0.0366 0.9988 -0.0321 6 H(1) Bbb -0.0016 -0.878 -0.313 -0.293 -0.3397 0.0426 0.9396 Bcc 0.0034 1.829 0.652 0.610 0.9398 -0.0234 0.3408 Baa -0.0147 -1.971 -0.703 -0.658 0.5851 0.6875 -0.4302 7 C(13) Bbb -0.0053 -0.705 -0.252 -0.235 -0.5578 0.7262 0.4018 Bcc 0.0199 2.677 0.955 0.893 0.5887 0.0049 0.8084 Baa -0.0093 -4.941 -1.763 -1.648 0.4768 0.8727 -0.1051 8 H(1) Bbb -0.0064 -3.388 -1.209 -1.130 -0.4985 0.3669 0.7854 Bcc 0.0156 8.329 2.972 2.778 0.7240 -0.3221 0.6100 Baa -0.0035 -1.852 -0.661 -0.618 0.7065 0.3756 -0.5999 9 H(1) Bbb -0.0027 -1.458 -0.520 -0.486 0.2300 0.6797 0.6965 Bcc 0.0062 3.310 1.181 1.104 0.6693 -0.6300 0.3938 Baa -0.0075 -1.012 -0.361 -0.338 0.0026 0.1376 0.9905 10 C(13) Bbb -0.0070 -0.937 -0.334 -0.312 0.7788 0.6210 -0.0883 Bcc 0.0145 1.949 0.695 0.650 -0.6273 0.7716 -0.1055 Baa -0.0090 -4.823 -1.721 -1.609 -0.0177 -0.4379 0.8989 11 H(1) Bbb -0.0068 -3.647 -1.301 -1.216 0.7210 0.6173 0.3149 Bcc 0.0159 8.470 3.022 2.825 0.6927 -0.6537 -0.3048 Baa -0.0153 -2.058 -0.734 -0.687 0.5436 0.1494 0.8259 12 C(13) Bbb -0.0067 -0.904 -0.323 -0.302 0.7759 -0.4647 -0.4266 Bcc 0.0221 2.963 1.057 0.988 0.3200 0.8728 -0.3686 Baa -0.0078 -4.149 -1.480 -1.384 0.8581 0.1742 0.4831 13 H(1) Bbb -0.0049 -2.605 -0.929 -0.869 -0.5135 0.2758 0.8126 Bcc 0.0127 6.753 2.410 2.253 -0.0083 0.9453 -0.3261 Baa -0.0036 -1.932 -0.689 -0.644 0.4444 0.2353 0.8643 14 H(1) Bbb -0.0026 -1.401 -0.500 -0.467 0.8366 0.2358 -0.4944 Bcc 0.0062 3.333 1.189 1.112 -0.3202 0.9429 -0.0921 Baa -0.0055 -2.934 -1.047 -0.979 -0.5736 -0.0898 0.8142 15 H(1) Bbb -0.0050 -2.674 -0.954 -0.892 0.8020 -0.2639 0.5358 Bcc 0.0105 5.608 2.001 1.871 0.1667 0.9604 0.2234 Baa -0.0026 0.185 0.066 0.062 0.2563 0.9660 0.0327 16 O(17) Bbb -0.0013 0.095 0.034 0.032 0.3136 -0.1151 0.9426 Bcc 0.0039 -0.280 -0.100 -0.093 0.9143 -0.2313 -0.3324 Baa -0.0013 0.091 0.033 0.030 -0.2761 -0.6729 0.6863 17 O(17) Bbb -0.0009 0.064 0.023 0.021 0.3044 0.6161 0.7265 Bcc 0.0021 -0.156 -0.056 -0.052 0.9116 -0.4095 -0.0347 Baa -0.0007 -0.360 -0.128 -0.120 0.2695 0.7810 -0.5633 18 H(1) Bbb -0.0007 -0.351 -0.125 -0.117 0.1918 0.5297 0.8262 Bcc 0.0013 0.711 0.254 0.237 0.9437 -0.3307 -0.0070 Baa -0.8685 62.844 22.424 20.963 -0.4266 0.0795 0.9009 19 O(17) Bbb -0.7677 55.551 19.822 18.530 -0.5411 0.7758 -0.3246 Bcc 1.6362 -118.395 -42.246 -39.492 0.7247 0.6260 0.2880 Baa -1.5223 110.154 39.306 36.744 -0.6007 0.3712 0.7081 20 O(17) Bbb -1.4836 107.355 38.307 35.810 -0.3359 0.6865 -0.6449 Bcc 3.0060 -217.510 -77.613 -72.553 0.7255 0.6252 0.2878 --------------------------------------------------------------------------------- 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 0.001967188 -0.002415302 -0.002361014 2 6 -0.000141747 -0.000938078 0.001118030 3 1 0.001588244 -0.000622427 0.003049576 4 1 -0.003226924 -0.002475683 0.000745821 5 6 0.002198852 -0.002129246 -0.004350421 6 1 -0.002379227 -0.000269444 -0.002713399 7 6 -0.000040180 0.000305642 -0.001046664 8 1 0.001719434 -0.001361848 -0.002910732 9 1 -0.001333592 0.002976260 -0.001674835 10 6 -0.003656375 0.004489296 0.000233871 11 1 -0.001106062 0.000323358 0.002923964 12 6 0.001001243 0.000620780 -0.000155305 13 1 0.002290569 -0.000013568 -0.002925700 14 1 -0.001748222 0.003580950 -0.000407078 15 1 0.002779951 0.001067714 0.002844786 16 8 0.000919103 -0.011034196 0.011376580 17 8 0.004833447 0.016626579 -0.007152854 18 1 -0.011666354 -0.001343043 0.001518130 19 8 -0.007026972 0.000502748 0.016735318 20 8 0.013027622 -0.007890492 -0.014848074 ------------------------------------------------------------------- Cartesian Forces: Max 0.016735318 RMS 0.005374436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021212470 RMS 0.003929932 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 --- 0.00278 0.00390 0.00397 0.00454 0.00471 Eigenvalues --- 0.00542 0.01156 0.03211 0.03809 0.03895 Eigenvalues --- 0.04610 0.04738 0.04765 0.05529 0.05623 Eigenvalues --- 0.05734 0.05780 0.07840 0.07849 0.08866 Eigenvalues --- 0.12592 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17145 0.17255 Eigenvalues --- 0.19681 0.19853 0.21996 0.25000 0.25000 Eigenvalues --- 0.28794 0.29570 0.29619 0.30025 0.33765 Eigenvalues --- 0.33793 0.34034 0.34192 0.34202 0.34226 Eigenvalues --- 0.34238 0.34264 0.34277 0.34355 0.34402 Eigenvalues --- 0.36684 0.39515 0.52588 0.61512 RFO step: Lambda=-3.75074326D-03 EMin= 2.77702139D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03829977 RMS(Int)= 0.00067982 Iteration 2 RMS(Cart)= 0.00067293 RMS(Int)= 0.00001469 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00001469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06950 -0.00387 0.00000 -0.01118 -0.01118 2.05832 R2 2.06657 -0.00340 0.00000 -0.00977 -0.00977 2.05680 R3 2.06887 -0.00411 0.00000 -0.01186 -0.01186 2.05701 R4 2.88729 -0.00683 0.00000 -0.02276 -0.02276 2.86453 R5 2.07728 -0.00360 0.00000 -0.01054 -0.01054 2.06674 R6 2.90434 -0.00756 0.00000 -0.02590 -0.02590 2.87843 R7 2.72218 -0.00919 0.00000 -0.02305 -0.02305 2.69914 R8 2.07273 -0.00362 0.00000 -0.01052 -0.01052 2.06222 R9 2.06991 -0.00365 0.00000 -0.01056 -0.01056 2.05935 R10 2.88829 -0.00737 0.00000 -0.02460 -0.02460 2.86369 R11 2.06735 -0.00309 0.00000 -0.00889 -0.00889 2.05846 R12 2.87913 -0.00680 0.00000 -0.02235 -0.02235 2.85678 R13 2.80980 -0.00966 0.00000 -0.02828 -0.02828 2.78152 R14 2.06864 -0.00365 0.00000 -0.01053 -0.01053 2.05811 R15 2.07007 -0.00397 0.00000 -0.01148 -0.01148 2.05859 R16 2.06930 -0.00408 0.00000 -0.01180 -0.01180 2.05750 R17 2.76325 -0.01764 0.00000 -0.04759 -0.04759 2.71566 R18 1.84040 -0.01183 0.00000 -0.02233 -0.02233 1.81807 R19 2.49763 -0.02121 0.00000 -0.03428 -0.03428 2.46336 A1 1.88289 0.00054 0.00000 0.00173 0.00171 1.88460 A2 1.89672 0.00055 0.00000 0.00490 0.00490 1.90162 A3 1.91276 -0.00041 0.00000 -0.00253 -0.00254 1.91023 A4 1.89669 0.00070 0.00000 0.00433 0.00433 1.90102 A5 1.94920 -0.00101 0.00000 -0.00693 -0.00694 1.94226 A6 1.92439 -0.00031 0.00000 -0.00108 -0.00108 1.92330 A7 1.91018 0.00067 0.00000 0.00534 0.00533 1.91551 A8 2.02209 -0.00196 0.00000 -0.01269 -0.01270 2.00940 A9 1.81733 0.00081 0.00000 0.00156 0.00150 1.81883 A10 1.88425 0.00048 0.00000 0.00233 0.00235 1.88659 A11 1.88154 -0.00006 0.00000 0.00666 0.00665 1.88819 A12 1.94382 0.00016 0.00000 -0.00188 -0.00191 1.94190 A13 1.91006 0.00065 0.00000 0.00015 0.00009 1.91015 A14 1.87919 0.00089 0.00000 0.00646 0.00647 1.88566 A15 2.02576 -0.00237 0.00000 -0.01227 -0.01229 2.01347 A16 1.86375 -0.00017 0.00000 0.00515 0.00514 1.86889 A17 1.90079 0.00055 0.00000 -0.00136 -0.00140 1.89939 A18 1.87747 0.00059 0.00000 0.00342 0.00344 1.88091 A19 1.93131 0.00022 0.00000 0.00090 0.00092 1.93223 A20 1.98597 -0.00091 0.00000 -0.00723 -0.00724 1.97873 A21 1.93700 -0.00031 0.00000 -0.00464 -0.00466 1.93234 A22 1.93409 0.00038 0.00000 0.00474 0.00473 1.93882 A23 1.76044 0.00016 0.00000 0.00676 0.00675 1.76719 A24 1.90200 0.00060 0.00000 0.00113 0.00108 1.90309 A25 1.93439 -0.00081 0.00000 -0.00540 -0.00541 1.92898 A26 1.91076 -0.00047 0.00000 -0.00280 -0.00280 1.90796 A27 1.93229 -0.00045 0.00000 -0.00235 -0.00235 1.92994 A28 1.89727 0.00055 0.00000 0.00250 0.00249 1.89976 A29 1.89742 0.00065 0.00000 0.00389 0.00388 1.90130 A30 1.89083 0.00058 0.00000 0.00451 0.00451 1.89534 A31 1.88083 -0.00244 0.00000 -0.00961 -0.00961 1.87122 A32 1.74130 -0.00067 0.00000 -0.00407 -0.00407 1.73723 A33 1.96936 -0.00392 0.00000 -0.01546 -0.01546 1.95390 D1 -1.15826 0.00010 0.00000 -0.00347 -0.00345 -1.16172 D2 0.97642 -0.00015 0.00000 -0.00531 -0.00532 0.97111 D3 3.11714 -0.00054 0.00000 -0.01428 -0.01428 3.10286 D4 3.03945 0.00034 0.00000 0.00043 0.00044 3.03989 D5 -1.10905 0.00009 0.00000 -0.00141 -0.00142 -1.11047 D6 1.03167 -0.00030 0.00000 -0.01038 -0.01039 1.02129 D7 0.92883 0.00033 0.00000 0.00032 0.00032 0.92915 D8 3.06351 0.00008 0.00000 -0.00153 -0.00154 3.06198 D9 -1.07895 -0.00031 0.00000 -0.01049 -0.01050 -1.08945 D10 -1.08089 0.00029 0.00000 -0.00529 -0.00529 -1.08617 D11 -3.10041 -0.00034 0.00000 -0.01498 -0.01498 -3.11539 D12 1.07849 -0.00022 0.00000 -0.01620 -0.01618 1.06230 D13 1.06747 0.00017 0.00000 -0.00535 -0.00535 1.06212 D14 -0.95205 -0.00046 0.00000 -0.01504 -0.01505 -0.96710 D15 -3.05634 -0.00033 0.00000 -0.01626 -0.01625 -3.07259 D16 3.12984 0.00049 0.00000 0.00313 0.00311 3.13295 D17 1.11032 -0.00013 0.00000 -0.00656 -0.00659 1.10373 D18 -0.99397 -0.00001 0.00000 -0.00779 -0.00779 -1.00176 D19 2.99864 0.00108 0.00000 0.01595 0.01596 3.01460 D20 0.97072 -0.00005 0.00000 0.00620 0.00620 0.97692 D21 -1.09327 -0.00069 0.00000 0.00033 0.00032 -1.09295 D22 0.63427 0.00026 0.00000 0.01210 0.01208 0.64635 D23 2.82527 0.00024 0.00000 0.01356 0.01353 2.83880 D24 -1.30516 0.00012 0.00000 0.00602 0.00602 -1.29915 D25 2.79844 -0.00018 0.00000 0.00206 0.00207 2.80051 D26 -1.29374 -0.00020 0.00000 0.00352 0.00352 -1.29022 D27 0.85901 -0.00032 0.00000 -0.00402 -0.00399 0.85502 D28 -1.47095 0.00022 0.00000 0.00923 0.00923 -1.46173 D29 0.72005 0.00020 0.00000 0.01069 0.01068 0.73073 D30 2.87281 0.00008 0.00000 0.00315 0.00316 2.87597 D31 0.97052 -0.00020 0.00000 -0.00406 -0.00405 0.96647 D32 -1.12220 -0.00007 0.00000 -0.00198 -0.00198 -1.12418 D33 3.07753 -0.00022 0.00000 -0.00432 -0.00432 3.07322 D34 -3.12314 -0.00031 0.00000 -0.00464 -0.00465 -3.12779 D35 1.06732 -0.00018 0.00000 -0.00256 -0.00257 1.06475 D36 -1.01613 -0.00032 0.00000 -0.00491 -0.00491 -1.02104 D37 -1.20118 0.00039 0.00000 0.00635 0.00635 -1.19483 D38 2.98928 0.00052 0.00000 0.00843 0.00843 2.99771 D39 0.90583 0.00038 0.00000 0.00608 0.00609 0.91192 D40 -1.06815 0.00056 0.00000 0.02329 0.02329 -1.04486 D41 -3.11504 0.00035 0.00000 0.02059 0.02060 -3.09444 D42 1.13210 -0.00039 0.00000 0.01157 0.01156 1.14366 D43 -2.13020 0.00074 0.00000 0.08746 0.08746 -2.04273 Item Value Threshold Converged? Maximum Force 0.021212 0.000450 NO RMS Force 0.003930 0.000300 NO Maximum Displacement 0.149503 0.001800 NO RMS Displacement 0.038295 0.001200 NO Predicted change in Energy=-1.915330D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.265217 2.488783 0.615237 2 6 0 0.897519 1.955434 -0.093372 3 1 0 0.356651 1.878844 -1.034771 4 1 0 1.808581 2.528674 -0.255375 5 6 0 1.233004 0.585265 0.461490 6 1 0 1.863201 0.690171 1.349166 7 6 0 0.031509 -0.274036 0.833184 8 1 0 -0.535455 0.217518 1.625531 9 1 0 0.402200 -1.214216 1.240892 10 6 0 -0.908755 -0.603850 -0.308553 11 1 0 -0.352243 -0.770217 -1.230058 12 6 0 -1.828573 -1.766148 -0.011293 13 1 0 -2.390322 -1.584147 0.903837 14 1 0 -1.236140 -2.671749 0.113645 15 1 0 -2.528583 -1.919542 -0.830989 16 8 0 2.010640 -0.028849 -0.567222 17 8 0 2.510276 -1.268747 -0.039803 18 1 0 3.454441 -1.086813 -0.072238 19 8 0 -1.719781 0.569862 -0.670734 20 8 0 -2.443598 0.989270 0.328982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089217 0.000000 3 H 1.761509 1.088410 0.000000 4 H 1.772436 1.088523 1.771394 0.000000 5 C 2.140941 1.515845 2.163363 2.149888 0.000000 6 H 2.515395 2.148104 3.060358 2.440825 1.093674 7 C 2.781239 2.564959 2.868774 3.492581 1.523202 8 H 2.611593 2.833442 3.260838 3.791273 2.148878 9 H 3.757980 3.474519 3.840279 4.269186 2.129750 10 C 3.434528 3.139883 2.879655 4.147222 2.567897 11 H 3.795716 3.206733 2.749217 4.062247 2.685456 12 C 4.783403 4.613945 4.371348 5.633291 3.889206 13 H 4.870722 4.932845 4.826631 5.990814 4.246235 14 H 5.397847 5.099625 4.956181 6.037457 4.101927 15 H 5.415739 5.224720 4.774290 6.239307 4.700437 16 O 3.283776 2.323995 2.567797 2.584376 1.428322 17 O 4.425879 3.605440 3.941497 3.867719 2.306530 18 H 4.840316 3.974111 4.395213 3.976699 2.831164 19 O 3.045685 3.017187 2.481436 4.056945 3.162453 20 O 3.109367 3.503558 3.239222 4.559854 3.701106 6 7 8 9 10 6 H 0.000000 7 C 2.133314 0.000000 8 H 2.460352 1.091278 0.000000 9 H 2.402694 1.089760 1.754140 0.000000 10 C 3.479406 1.515400 2.134169 2.119418 0.000000 11 H 3.700449 2.156485 3.027140 2.621433 1.089291 12 C 4.638270 2.529713 2.878590 2.617049 1.511743 13 H 4.843893 2.754387 2.684654 2.837011 2.150794 14 H 4.736552 2.806011 3.335359 2.465612 2.135799 15 H 5.554408 3.468607 3.817601 3.657823 2.151239 16 O 2.052137 2.436845 3.369193 2.694708 2.986705 17 O 2.487026 2.809954 3.776082 2.467212 3.493435 18 H 2.776707 3.632748 4.528020 3.325164 4.396200 19 O 4.114879 2.457834 2.607606 3.367500 1.471916 20 O 4.436075 2.824238 2.432622 3.712883 2.302223 11 12 13 14 15 11 H 0.000000 12 C 2.157966 0.000000 13 H 3.061006 1.089105 0.000000 14 H 2.490508 1.089357 1.771840 0.000000 15 H 2.493323 1.088782 1.772352 1.768774 0.000000 16 O 2.563629 4.250509 4.894020 4.241471 4.924312 17 O 3.139944 4.367360 5.000579 4.003447 5.141946 18 H 3.991443 5.326861 5.946538 4.954606 6.088162 19 O 1.994697 2.429741 2.751119 3.370044 2.622399 20 O 3.146454 2.843655 2.637380 3.861009 3.132722 16 17 18 19 20 16 O 0.000000 17 O 1.437064 0.000000 18 H 1.857109 0.962081 0.000000 19 O 3.779578 4.655313 5.465834 0.000000 20 O 4.656178 5.456695 6.265618 1.303552 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 0.243623 2.490182 0.612167 2 6 0 0.881285 1.959255 -0.093451 3 1 0 0.344489 1.879146 -1.036886 4 1 0 1.790173 2.536774 -0.252437 5 6 0 1.221262 0.591259 0.464033 6 1 0 1.847458 0.700068 1.354066 7 6 0 0.022518 -0.273537 0.831845 8 1 0 -0.549933 0.215992 1.621496 9 1 0 0.396182 -1.211517 1.241902 10 6 0 -0.911649 -0.609002 -0.313246 11 1 0 -0.350727 -0.773521 -1.232406 12 6 0 -1.826954 -1.775489 -0.018473 13 1 0 -2.393163 -1.595367 0.894277 14 1 0 -1.230612 -2.678074 0.109650 15 1 0 -2.522993 -1.933062 -0.840755 16 8 0 2.005903 -0.020025 -0.561039 17 8 0 2.509500 -1.256978 -0.030481 18 1 0 3.452887 -1.070476 -0.059396 19 8 0 -1.726955 0.560403 -0.679722 20 8 0 -2.456717 0.977219 0.316751 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4233476 1.1047824 0.8531483 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 505.8566290438 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 = 505.8442850796 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-r025.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001114 -0.000166 -0.000898 Ang= -0.17 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) = -497.865874902 A.U. after 17 cycles NFock= 17 Conv=0.51D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000071324 0.000297960 -0.000370015 2 6 0.000013484 0.001083500 0.001038230 3 1 0.000397487 0.000242629 0.000098751 4 1 -0.000124271 0.000229300 -0.000098653 5 6 0.000620590 0.000734416 -0.003132020 6 1 0.000380370 0.000278129 0.000227364 7 6 0.000577776 -0.000416997 0.001111897 8 1 0.000079811 -0.000368298 -0.000031961 9 1 -0.000288699 0.000187669 0.000040977 10 6 -0.001142422 0.002129663 -0.001761035 11 1 0.000474895 -0.000697403 0.000196120 12 6 -0.000096233 -0.000836030 -0.000480801 13 1 0.000032599 -0.000044980 0.000022212 14 1 -0.000227097 -0.000012212 0.000015758 15 1 -0.000195574 -0.000299407 0.000102166 16 8 -0.000314463 -0.004792739 0.004842294 17 8 0.001500652 0.004963777 -0.004082862 18 1 0.000049621 -0.002154498 0.000952232 19 8 -0.002851006 -0.000746498 0.005555038 20 8 0.001183803 0.000222018 -0.004245694 ------------------------------------------------------------------- Cartesian Forces: Max 0.005555038 RMS 0.001738185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005992219 RMS 0.001228251 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= -1.81D-03 DEPred=-1.92D-03 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 5.0454D-01 4.3865D-01 Trust test= 9.47D-01 RLast= 1.46D-01 DXMaxT set to 4.39D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.00391 0.00396 0.00454 0.00475 Eigenvalues --- 0.00546 0.01158 0.03297 0.03878 0.03981 Eigenvalues --- 0.04623 0.04781 0.04872 0.05580 0.05664 Eigenvalues --- 0.05758 0.05811 0.07758 0.07797 0.08737 Eigenvalues --- 0.12502 0.15699 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16153 0.16982 0.17120 Eigenvalues --- 0.19650 0.19781 0.22107 0.23891 0.25044 Eigenvalues --- 0.28974 0.29578 0.29860 0.31083 0.33748 Eigenvalues --- 0.33934 0.34071 0.34195 0.34206 0.34230 Eigenvalues --- 0.34253 0.34273 0.34341 0.34374 0.35118 Eigenvalues --- 0.37372 0.40871 0.52424 0.58311 RFO step: Lambda=-6.82191572D-04 EMin= 2.78156506D-03 Quartic linear search produced a step of -0.04617. Iteration 1 RMS(Cart)= 0.03038803 RMS(Int)= 0.00034306 Iteration 2 RMS(Cart)= 0.00054287 RMS(Int)= 0.00001732 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05832 -0.00005 0.00052 -0.00272 -0.00220 2.05612 R2 2.05680 -0.00030 0.00045 -0.00307 -0.00262 2.05417 R3 2.05701 0.00003 0.00055 -0.00264 -0.00210 2.05491 R4 2.86453 0.00139 0.00105 -0.00079 0.00026 2.86479 R5 2.06674 0.00043 0.00049 -0.00121 -0.00073 2.06602 R6 2.87843 0.00256 0.00120 0.00250 0.00369 2.88213 R7 2.69914 0.00029 0.00106 -0.00460 -0.00353 2.69560 R8 2.06222 -0.00023 0.00049 -0.00306 -0.00258 2.05964 R9 2.05935 -0.00024 0.00049 -0.00311 -0.00262 2.05672 R10 2.86369 0.00226 0.00114 0.00159 0.00273 2.86642 R11 2.05846 0.00018 0.00041 -0.00154 -0.00113 2.05733 R12 2.85678 0.00115 0.00103 -0.00151 -0.00048 2.85630 R13 2.78152 0.00018 0.00131 -0.00601 -0.00471 2.77681 R14 2.05811 -0.00001 0.00049 -0.00244 -0.00195 2.05616 R15 2.05859 -0.00011 0.00053 -0.00295 -0.00242 2.05617 R16 2.05750 0.00009 0.00054 -0.00247 -0.00192 2.05558 R17 2.71566 -0.00304 0.00220 -0.01882 -0.01663 2.69903 R18 1.81807 -0.00039 0.00103 -0.00584 -0.00480 1.81326 R19 2.46336 -0.00384 0.00158 -0.01382 -0.01223 2.45112 A1 1.88460 -0.00030 -0.00008 -0.00073 -0.00081 1.88379 A2 1.90162 -0.00035 -0.00023 -0.00029 -0.00052 1.90110 A3 1.91023 0.00062 0.00012 0.00379 0.00390 1.91413 A4 1.90102 -0.00033 -0.00020 -0.00227 -0.00247 1.89855 A5 1.94226 0.00012 0.00032 -0.00122 -0.00090 1.94135 A6 1.92330 0.00022 0.00005 0.00069 0.00074 1.92404 A7 1.91551 -0.00060 -0.00025 -0.00785 -0.00809 1.90742 A8 2.00940 0.00064 0.00059 0.00330 0.00383 2.01323 A9 1.81883 0.00021 -0.00007 0.00712 0.00700 1.82583 A10 1.88659 -0.00022 -0.00011 -0.00487 -0.00497 1.88163 A11 1.88819 -0.00023 -0.00031 -0.00400 -0.00428 1.88391 A12 1.94190 0.00016 0.00009 0.00607 0.00610 1.94801 A13 1.91015 -0.00051 0.00000 0.00210 0.00207 1.91222 A14 1.88566 -0.00085 -0.00030 -0.00392 -0.00420 1.88146 A15 2.01347 0.00266 0.00057 0.01026 0.01081 2.02428 A16 1.86889 0.00026 -0.00024 -0.00339 -0.00364 1.86525 A17 1.89939 -0.00085 0.00006 -0.00108 -0.00106 1.89833 A18 1.88091 -0.00085 -0.00016 -0.00505 -0.00520 1.87571 A19 1.93223 -0.00049 -0.00004 -0.00666 -0.00676 1.92547 A20 1.97873 -0.00018 0.00033 -0.00271 -0.00242 1.97631 A21 1.93234 0.00145 0.00022 0.01122 0.01145 1.94379 A22 1.93882 -0.00001 -0.00022 -0.00621 -0.00647 1.93235 A23 1.76719 0.00018 -0.00031 0.00688 0.00659 1.77377 A24 1.90309 -0.00090 -0.00005 -0.00124 -0.00129 1.90180 A25 1.92898 -0.00011 0.00025 -0.00212 -0.00187 1.92711 A26 1.90796 0.00019 0.00013 0.00039 0.00052 1.90848 A27 1.92994 0.00050 0.00011 0.00276 0.00287 1.93281 A28 1.89976 -0.00012 -0.00011 -0.00080 -0.00092 1.89884 A29 1.90130 -0.00018 -0.00018 0.00002 -0.00015 1.90115 A30 1.89534 -0.00030 -0.00021 -0.00027 -0.00048 1.89485 A31 1.87122 0.00599 0.00044 0.02057 0.02102 1.89224 A32 1.73723 0.00422 0.00019 0.02409 0.02428 1.76152 A33 1.95390 0.00532 0.00071 0.01669 0.01740 1.97130 D1 -1.16172 -0.00013 0.00016 -0.01807 -0.01792 -1.17964 D2 0.97111 -0.00042 0.00025 -0.02824 -0.02801 0.94310 D3 3.10286 0.00030 0.00066 -0.01359 -0.01292 3.08994 D4 3.03989 -0.00023 -0.00002 -0.01884 -0.01887 3.02102 D5 -1.11047 -0.00052 0.00007 -0.02901 -0.02895 -1.13942 D6 1.02129 0.00020 0.00048 -0.01436 -0.01387 1.00742 D7 0.92915 -0.00004 -0.00001 -0.01563 -0.01565 0.91350 D8 3.06198 -0.00033 0.00007 -0.02580 -0.02574 3.03624 D9 -1.08945 0.00039 0.00048 -0.01115 -0.01065 -1.10011 D10 -1.08617 0.00017 0.00024 0.00403 0.00427 -1.08190 D11 -3.11539 0.00060 0.00069 0.00911 0.00981 -3.10558 D12 1.06230 0.00058 0.00075 0.01177 0.01253 1.07484 D13 1.06212 -0.00034 0.00025 -0.00768 -0.00745 1.05468 D14 -0.96710 0.00010 0.00069 -0.00261 -0.00191 -0.96901 D15 -3.07259 0.00008 0.00075 0.00005 0.00081 -3.07177 D16 3.13295 -0.00066 -0.00014 -0.01205 -0.01222 3.12074 D17 1.10373 -0.00022 0.00030 -0.00698 -0.00668 1.09705 D18 -1.00176 -0.00024 0.00036 -0.00432 -0.00396 -1.00572 D19 3.01460 -0.00069 -0.00074 -0.01441 -0.01517 2.99943 D20 0.97692 0.00000 -0.00029 -0.00715 -0.00744 0.96948 D21 -1.09295 0.00031 -0.00001 -0.00227 -0.00226 -1.09521 D22 0.64635 0.00009 -0.00056 -0.02564 -0.02622 0.62013 D23 2.83880 -0.00046 -0.00062 -0.04138 -0.04200 2.79680 D24 -1.29915 -0.00066 -0.00028 -0.03646 -0.03673 -1.33588 D25 2.80051 0.00066 -0.00010 -0.01632 -0.01644 2.78408 D26 -1.29022 0.00012 -0.00016 -0.03206 -0.03222 -1.32243 D27 0.85502 -0.00009 0.00018 -0.02714 -0.02695 0.82808 D28 -1.46173 0.00007 -0.00043 -0.02357 -0.02401 -1.48574 D29 0.73073 -0.00047 -0.00049 -0.03931 -0.03979 0.69094 D30 2.87597 -0.00068 -0.00015 -0.03439 -0.03452 2.84145 D31 0.96647 0.00058 0.00019 0.00665 0.00683 0.97329 D32 -1.12418 0.00068 0.00009 0.00870 0.00879 -1.11539 D33 3.07322 0.00061 0.00020 0.00710 0.00729 3.08050 D34 -3.12779 -0.00023 0.00021 -0.00938 -0.00916 -3.13695 D35 1.06475 -0.00013 0.00012 -0.00733 -0.00720 1.05755 D36 -1.02104 -0.00020 0.00023 -0.00894 -0.00870 -1.02975 D37 -1.19483 -0.00051 -0.00029 -0.00507 -0.00536 -1.20019 D38 2.99771 -0.00041 -0.00039 -0.00302 -0.00340 2.99431 D39 0.91192 -0.00047 -0.00028 -0.00462 -0.00490 0.90702 D40 -1.04486 -0.00015 -0.00108 -0.01924 -0.02029 -1.06515 D41 -3.09444 -0.00030 -0.00095 -0.01995 -0.02093 -3.11538 D42 1.14366 -0.00001 -0.00053 -0.01580 -0.01632 1.12733 D43 -2.04273 0.00012 -0.00404 0.04854 0.04451 -1.99823 Item Value Threshold Converged? Maximum Force 0.005992 0.000450 NO RMS Force 0.001228 0.000300 NO Maximum Displacement 0.140464 0.001800 NO RMS Displacement 0.030249 0.001200 NO Predicted change in Energy=-3.516035D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.283868 2.498588 0.602122 2 6 0 0.925863 1.964077 -0.095011 3 1 0 0.406527 1.901820 -1.047918 4 1 0 1.844336 2.529566 -0.233206 5 6 0 1.236473 0.584795 0.452078 6 1 0 1.862943 0.682259 1.342760 7 6 0 0.021682 -0.258079 0.826172 8 1 0 -0.536549 0.238363 1.619792 9 1 0 0.383228 -1.199474 1.235577 10 6 0 -0.931064 -0.590089 -0.306463 11 1 0 -0.378900 -0.744912 -1.231881 12 6 0 -1.820120 -1.775849 -0.009561 13 1 0 -2.372977 -1.614002 0.913507 14 1 0 -1.206625 -2.667650 0.101013 15 1 0 -2.526866 -1.939934 -0.820005 16 8 0 2.015473 -0.039470 -0.566853 17 8 0 2.515223 -1.277026 -0.058282 18 1 0 3.458287 -1.100512 -0.044625 19 8 0 -1.773083 0.563127 -0.653320 20 8 0 -2.517929 0.959908 0.331658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088051 0.000000 3 H 1.758923 1.087022 0.000000 4 H 1.770252 1.087413 1.767800 0.000000 5 C 2.143029 1.515984 2.161794 2.149709 0.000000 6 H 2.518148 2.142047 3.053493 2.428283 1.093288 7 C 2.778156 2.569845 2.885391 3.495042 1.525156 8 H 2.611006 2.838537 3.282248 3.788381 2.151088 9 H 3.753239 3.474619 3.851353 4.265900 2.127326 10 C 3.441149 3.164910 2.923784 4.176178 2.579525 11 H 3.784589 3.214576 2.766934 4.081952 2.685752 12 C 4.803304 4.640558 4.422826 5.658167 3.889539 13 H 4.906035 4.970122 4.892221 6.022445 4.251559 14 H 5.400249 5.102825 4.980196 6.035820 4.082936 15 H 5.442715 5.261963 4.838988 6.279186 4.706928 16 O 3.287353 2.328966 2.566853 2.596258 1.426452 17 O 4.435125 3.610009 3.940944 3.869216 2.315609 18 H 4.842390 3.975855 4.397026 3.977169 2.832566 19 O 3.090824 3.091712 2.588147 4.138732 3.206213 20 O 3.207920 3.612493 3.367917 4.670359 3.775016 6 7 8 9 10 6 H 0.000000 7 C 2.131042 0.000000 8 H 2.455882 1.089913 0.000000 9 H 2.396240 1.088372 1.749568 0.000000 10 C 3.485008 1.516845 2.133643 2.115798 0.000000 11 H 3.700196 2.152453 3.020550 2.622178 1.088694 12 C 4.629906 2.528698 2.891262 2.595635 1.511489 13 H 4.837365 2.753280 2.702326 2.805750 2.148450 14 H 4.710209 2.800111 3.346730 2.443442 2.135001 15 H 5.551925 3.468953 3.828701 3.639004 2.152299 16 O 2.047139 2.442030 3.372154 2.694177 3.008831 17 O 2.495433 2.835182 3.798111 2.495092 3.522835 18 H 2.765544 3.643931 4.530076 3.332371 4.426680 19 O 4.149604 2.466670 2.607973 3.365171 1.469426 20 O 4.504604 2.859661 2.470988 3.727830 2.308209 11 12 13 14 15 11 H 0.000000 12 C 2.152676 0.000000 13 H 3.055217 1.088072 0.000000 14 H 2.481664 1.088077 1.769378 0.000000 15 H 2.492284 1.087765 1.770587 1.766602 0.000000 16 O 2.583202 4.247042 4.891739 4.211329 4.930385 17 O 3.168032 4.364218 4.995240 3.976350 5.142210 18 H 4.032373 5.321550 5.931723 4.923264 6.093267 19 O 1.997360 2.426406 2.748583 3.365681 2.619406 20 O 3.150636 2.843894 2.642834 3.864180 3.120175 16 17 18 19 20 16 O 0.000000 17 O 1.428265 0.000000 18 H 1.865542 0.959538 0.000000 19 O 3.837155 4.704232 5.523173 0.000000 20 O 4.728405 5.521643 6.332620 1.297078 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 0.273677 2.504883 0.593661 2 6 0 0.922604 1.970228 -0.096912 3 1 0 0.410214 1.902344 -1.053188 4 1 0 1.839840 2.538747 -0.230827 5 6 0 1.234677 0.594244 0.457602 6 1 0 1.854499 0.697514 1.352273 7 6 0 0.020545 -0.251911 0.826393 8 1 0 -0.545152 0.245368 1.614181 9 1 0 0.382832 -1.190337 1.241913 10 6 0 -0.922940 -0.591905 -0.311613 11 1 0 -0.363700 -0.748093 -1.232542 12 6 0 -1.809485 -1.779970 -0.016422 13 1 0 -2.369428 -1.616770 0.902126 14 1 0 -1.193350 -2.668959 0.101853 15 1 0 -2.509886 -1.949867 -0.831164 16 8 0 2.023210 -0.030852 -0.553455 17 8 0 2.524140 -1.264524 -0.036673 18 1 0 3.466398 -1.084303 -0.017085 19 8 0 -1.766939 0.556713 -0.668761 20 8 0 -2.520205 0.954333 0.309452 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4295038 1.0816714 0.8382015 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 504.1773337990 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 504.1650330400 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r025.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000873 0.000133 -0.000749 Ang= 0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866106440 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000372496 0.000242590 0.000435653 2 6 -0.000200378 -0.000406728 0.000178213 3 1 -0.000617585 -0.000062222 -0.001052673 4 1 0.000494729 0.000513839 -0.000291607 5 6 0.000432635 -0.000089006 0.000341216 6 1 0.000365466 0.000068849 0.000997326 7 6 0.000219547 0.000106436 0.000098258 8 1 -0.000274562 0.000469333 0.000770104 9 1 0.000248798 -0.000653926 0.000478448 10 6 -0.000250904 0.000540514 -0.000787119 11 1 0.000131340 0.000251368 -0.000740866 12 6 -0.000135216 -0.000540691 0.000183923 13 1 -0.000501491 -0.000066885 0.000642263 14 1 0.000292972 -0.000652417 0.000065501 15 1 -0.000541661 -0.000139156 -0.000472998 16 8 0.000016044 -0.000817055 -0.000513782 17 8 -0.002726948 0.000271758 -0.000348819 18 1 0.002240626 0.000526607 0.000227968 19 8 0.001627276 0.000120640 -0.001637184 20 8 -0.000448192 0.000316149 0.001426174 ------------------------------------------------------------------- Cartesian Forces: Max 0.002726948 RMS 0.000719872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002302922 RMS 0.000602671 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= -2.32D-04 DEPred=-3.52D-04 R= 6.59D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 7.3772D-01 4.2244D-01 Trust test= 6.59D-01 RLast= 1.41D-01 DXMaxT set to 4.39D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00394 0.00417 0.00452 0.00456 Eigenvalues --- 0.00566 0.01161 0.03258 0.03912 0.04101 Eigenvalues --- 0.04645 0.04760 0.05048 0.05586 0.05658 Eigenvalues --- 0.05722 0.05809 0.07729 0.07804 0.08860 Eigenvalues --- 0.12583 0.14716 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16031 0.16044 0.17115 0.17810 Eigenvalues --- 0.19549 0.19895 0.22120 0.24775 0.26259 Eigenvalues --- 0.29221 0.29538 0.29879 0.30582 0.33763 Eigenvalues --- 0.34063 0.34189 0.34200 0.34212 0.34242 Eigenvalues --- 0.34258 0.34285 0.34347 0.34396 0.36331 Eigenvalues --- 0.37380 0.40782 0.54179 0.59070 RFO step: Lambda=-1.20362988D-04 EMin= 2.76261556D-03 Quartic linear search produced a step of -0.24427. Iteration 1 RMS(Cart)= 0.02639020 RMS(Int)= 0.00041938 Iteration 2 RMS(Cart)= 0.00045751 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05612 0.00062 0.00054 0.00060 0.00114 2.05726 R2 2.05417 0.00122 0.00064 0.00169 0.00233 2.05651 R3 2.05491 0.00072 0.00051 0.00088 0.00140 2.05631 R4 2.86479 0.00067 -0.00006 0.00219 0.00213 2.86692 R5 2.06602 0.00103 0.00018 0.00213 0.00230 2.06832 R6 2.88213 -0.00015 -0.00090 0.00164 0.00074 2.88287 R7 2.69560 0.00020 0.00086 -0.00069 0.00017 2.69578 R8 2.05964 0.00092 0.00063 0.00109 0.00172 2.06135 R9 2.05672 0.00083 0.00064 0.00087 0.00151 2.05824 R10 2.86642 0.00091 -0.00067 0.00386 0.00319 2.86961 R11 2.05733 0.00066 0.00028 0.00110 0.00138 2.05871 R12 2.85630 0.00170 0.00012 0.00438 0.00449 2.86079 R13 2.77681 -0.00028 0.00115 -0.00209 -0.00094 2.77588 R14 2.05616 0.00079 0.00048 0.00107 0.00154 2.05770 R15 2.05617 0.00071 0.00059 0.00071 0.00131 2.05747 R16 2.05558 0.00072 0.00047 0.00096 0.00143 2.05701 R17 2.69903 -0.00091 0.00406 -0.00795 -0.00389 2.69514 R18 1.81326 0.00230 0.00117 0.00161 0.00278 1.81604 R19 2.45112 0.00144 0.00299 -0.00281 0.00018 2.45130 A1 1.88379 0.00003 0.00020 -0.00079 -0.00059 1.88320 A2 1.90110 -0.00005 0.00013 -0.00010 0.00003 1.90113 A3 1.91413 -0.00016 -0.00095 0.00090 -0.00005 1.91408 A4 1.89855 -0.00016 0.00060 -0.00173 -0.00113 1.89742 A5 1.94135 -0.00005 0.00022 -0.00071 -0.00049 1.94086 A6 1.92404 0.00038 -0.00018 0.00235 0.00217 1.92621 A7 1.90742 0.00047 0.00198 0.00078 0.00275 1.91017 A8 2.01323 -0.00096 -0.00094 -0.00363 -0.00455 2.00867 A9 1.82583 0.00022 -0.00171 0.00117 -0.00054 1.82529 A10 1.88163 0.00026 0.00121 0.00022 0.00144 1.88306 A11 1.88391 0.00007 0.00105 0.00179 0.00283 1.88674 A12 1.94801 0.00001 -0.00149 0.00002 -0.00147 1.94654 A13 1.91222 0.00026 -0.00051 -0.00185 -0.00236 1.90986 A14 1.88146 0.00072 0.00103 0.00294 0.00397 1.88543 A15 2.02428 -0.00188 -0.00264 -0.00199 -0.00463 2.01965 A16 1.86525 -0.00033 0.00089 -0.00122 -0.00033 1.86492 A17 1.89833 0.00066 0.00026 -0.00047 -0.00021 1.89811 A18 1.87571 0.00068 0.00127 0.00273 0.00400 1.87971 A19 1.92547 0.00034 0.00165 -0.00060 0.00106 1.92652 A20 1.97631 0.00023 0.00059 0.00079 0.00139 1.97770 A21 1.94379 -0.00123 -0.00280 -0.00146 -0.00426 1.93952 A22 1.93235 -0.00020 0.00158 -0.00089 0.00070 1.93305 A23 1.77377 -0.00017 -0.00161 -0.00115 -0.00277 1.77101 A24 1.90180 0.00099 0.00031 0.00314 0.00346 1.90526 A25 1.92711 0.00026 0.00046 0.00057 0.00102 1.92813 A26 1.90848 0.00012 -0.00013 0.00090 0.00077 1.90925 A27 1.93281 0.00004 -0.00070 0.00130 0.00060 1.93341 A28 1.89884 -0.00016 0.00022 -0.00097 -0.00074 1.89810 A29 1.90115 -0.00017 0.00004 -0.00104 -0.00100 1.90014 A30 1.89485 -0.00010 0.00012 -0.00083 -0.00071 1.89414 A31 1.89224 -0.00074 -0.00513 0.00682 0.00169 1.89392 A32 1.76152 -0.00005 -0.00593 0.01002 0.00409 1.76560 A33 1.97130 -0.00104 -0.00425 0.00452 0.00027 1.97157 D1 -1.17964 0.00010 0.00438 0.00006 0.00444 -1.17520 D2 0.94310 0.00012 0.00684 -0.00160 0.00524 0.94835 D3 3.08994 -0.00030 0.00316 -0.00296 0.00020 3.09014 D4 3.02102 0.00020 0.00461 0.00090 0.00551 3.02654 D5 -1.13942 0.00022 0.00707 -0.00076 0.00632 -1.13311 D6 1.00742 -0.00020 0.00339 -0.00212 0.00127 1.00869 D7 0.91350 0.00018 0.00382 0.00197 0.00580 0.91930 D8 3.03624 0.00020 0.00629 0.00032 0.00661 3.04284 D9 -1.10011 -0.00022 0.00260 -0.00104 0.00156 -1.09855 D10 -1.08190 -0.00011 -0.00104 -0.01658 -0.01763 -1.09952 D11 -3.10558 -0.00024 -0.00240 -0.01577 -0.01817 -3.12375 D12 1.07484 -0.00042 -0.00306 -0.02022 -0.02327 1.05156 D13 1.05468 0.00005 0.00182 -0.01787 -0.01605 1.03863 D14 -0.96901 -0.00009 0.00047 -0.01706 -0.01660 -0.98560 D15 -3.07177 -0.00026 -0.00020 -0.02150 -0.02170 -3.09347 D16 3.12074 0.00029 0.00298 -0.01553 -0.01255 3.10819 D17 1.09705 0.00016 0.00163 -0.01472 -0.01309 1.08396 D18 -1.00572 -0.00001 0.00097 -0.01916 -0.01820 -1.02391 D19 2.99943 0.00064 0.00371 0.00287 0.00659 3.00602 D20 0.96948 -0.00004 0.00182 0.00060 0.00242 0.97190 D21 -1.09521 -0.00040 0.00055 -0.00080 -0.00025 -1.09547 D22 0.62013 0.00007 0.00641 0.01526 0.02167 0.64179 D23 2.79680 0.00025 0.01026 0.01420 0.02446 2.82126 D24 -1.33588 0.00078 0.00897 0.01781 0.02678 -1.30910 D25 2.78408 -0.00043 0.00401 0.01094 0.01496 2.79904 D26 -1.32243 -0.00026 0.00787 0.00988 0.01775 -1.30468 D27 0.82808 0.00027 0.00658 0.01349 0.02007 0.84815 D28 -1.48574 -0.00013 0.00586 0.01070 0.01657 -1.46916 D29 0.69094 0.00005 0.00972 0.00965 0.01936 0.71030 D30 2.84145 0.00058 0.00843 0.01326 0.02169 2.86313 D31 0.97329 -0.00038 -0.00167 -0.00261 -0.00427 0.96902 D32 -1.11539 -0.00042 -0.00215 -0.00233 -0.00448 -1.11987 D33 3.08050 -0.00040 -0.00178 -0.00269 -0.00446 3.07604 D34 -3.13695 0.00009 0.00224 -0.00351 -0.00128 -3.13823 D35 1.05755 0.00005 0.00176 -0.00324 -0.00148 1.05607 D36 -1.02975 0.00007 0.00213 -0.00359 -0.00146 -1.03121 D37 -1.20019 0.00031 0.00131 -0.00365 -0.00234 -1.20253 D38 2.99431 0.00027 0.00083 -0.00337 -0.00254 2.99177 D39 0.90702 0.00029 0.00120 -0.00372 -0.00253 0.90449 D40 -1.06515 0.00009 0.00496 0.02054 0.02550 -1.03965 D41 -3.11538 0.00033 0.00511 0.02251 0.02762 -3.08775 D42 1.12733 0.00024 0.00399 0.02281 0.02679 1.15413 D43 -1.99823 0.00039 -0.01087 0.07357 0.06270 -1.93553 Item Value Threshold Converged? Maximum Force 0.002303 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.105184 0.001800 NO RMS Displacement 0.026371 0.001200 NO Predicted change in Energy=-8.552066D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.259304 2.482085 0.595082 2 6 0 0.906187 1.952871 -0.102518 3 1 0 0.382339 1.878010 -1.053454 4 1 0 1.815542 2.532128 -0.249517 5 6 0 1.238515 0.579769 0.450444 6 1 0 1.864259 0.687655 1.341932 7 6 0 0.032424 -0.275935 0.825160 8 1 0 -0.522182 0.210753 1.628552 9 1 0 0.400076 -1.220957 1.222726 10 6 0 -0.927458 -0.593881 -0.307750 11 1 0 -0.379658 -0.752107 -1.236040 12 6 0 -1.834037 -1.769826 -0.012689 13 1 0 -2.381683 -1.605426 0.913990 14 1 0 -1.233583 -2.672118 0.090946 15 1 0 -2.547221 -1.919947 -0.821215 16 8 0 2.022171 -0.037932 -0.569043 17 8 0 2.534734 -1.268864 -0.062925 18 1 0 3.471621 -1.066141 0.005521 19 8 0 -1.749289 0.574811 -0.649084 20 8 0 -2.462268 1.000561 0.347436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088656 0.000000 3 H 1.760033 1.088256 0.000000 4 H 1.771364 1.088152 1.768688 0.000000 5 C 2.144431 1.517109 2.163372 2.152816 0.000000 6 H 2.520644 2.145951 3.057925 2.436630 1.094507 7 C 2.776884 2.567415 2.879428 3.495663 1.525548 8 H 2.614906 2.841094 3.284974 3.792213 2.150387 9 H 3.758494 3.476435 3.845114 4.272785 2.131200 10 C 3.418345 3.144888 2.895149 4.159252 2.577547 11 H 3.771111 3.202370 2.744356 4.071650 2.690094 12 C 4.778097 4.623350 4.393429 5.646444 3.895595 13 H 4.876912 4.950238 4.862610 6.007479 4.253914 14 H 5.389683 5.099663 4.962310 6.041296 4.100643 15 H 5.409286 5.238442 4.802159 6.259514 4.711422 16 O 3.288370 2.329455 2.567983 2.598077 1.426543 17 O 4.436234 3.610167 3.939132 3.872931 2.315421 18 H 4.822496 3.963276 4.396944 3.969280 2.809579 19 O 3.036460 3.041272 2.530945 4.086412 3.183702 20 O 3.108568 3.529283 3.290015 4.582762 3.726053 6 7 8 9 10 6 H 0.000000 7 C 2.133349 0.000000 8 H 2.450446 1.090821 0.000000 9 H 2.408494 1.089171 1.750727 0.000000 10 C 3.486756 1.518535 2.135638 2.120832 0.000000 11 H 3.708641 2.155249 3.025442 2.621705 1.089423 12 C 4.642371 2.533254 2.887443 2.611277 1.513867 13 H 4.844521 2.757417 2.695709 2.825123 2.151893 14 H 4.738108 2.807764 3.343840 2.460820 2.138163 15 H 5.562369 3.473888 3.826489 3.654154 2.155396 16 O 2.050181 2.441218 3.371202 2.690944 3.012916 17 O 2.500225 2.834812 3.794086 2.492380 3.535860 18 H 2.728627 3.622749 4.496126 3.307559 4.435432 19 O 4.127300 2.464074 2.612652 3.368712 1.468930 20 O 4.450367 2.842736 2.455400 3.727504 2.308064 11 12 13 14 15 11 H 0.000000 12 C 2.155820 0.000000 13 H 3.059231 1.088888 0.000000 14 H 2.485262 1.088768 1.770132 0.000000 15 H 2.496851 1.088523 1.771232 1.767327 0.000000 16 O 2.593012 4.263722 4.904117 4.239629 4.948224 17 O 3.183852 4.397686 5.023823 4.024054 5.179303 18 H 4.058625 5.352150 5.947883 4.972464 6.135058 19 O 1.995274 2.430947 2.756185 3.369888 2.624908 20 O 3.149049 2.863461 2.668079 3.881241 3.146797 16 17 18 19 20 16 O 0.000000 17 O 1.426208 0.000000 18 H 1.867684 0.961009 0.000000 19 O 3.821750 4.700592 5.511727 0.000000 20 O 4.693463 5.503518 6.292790 1.297172 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 0.225431 2.485440 0.587929 2 6 0 0.883090 1.960225 -0.102581 3 1 0 0.367882 1.877348 -1.057564 4 1 0 1.788071 2.547679 -0.243944 5 6 0 1.223894 0.592120 0.457563 6 1 0 1.841168 0.708807 1.353835 7 6 0 0.022948 -0.273880 0.825079 8 1 0 -0.542913 0.210027 1.622278 9 1 0 0.396282 -1.214081 1.228736 10 6 0 -0.924433 -0.604574 -0.314683 11 1 0 -0.367472 -0.760496 -1.237898 12 6 0 -1.822178 -1.788189 -0.023304 13 1 0 -2.379031 -1.626096 0.898281 14 1 0 -1.214031 -2.684368 0.088217 15 1 0 -2.527171 -1.947680 -0.837202 16 8 0 2.021828 -0.021289 -0.553405 17 8 0 2.541886 -1.245656 -0.039076 18 1 0 3.476198 -1.033772 0.036449 19 8 0 -1.754507 0.555123 -0.666587 20 8 0 -2.479750 0.977194 0.322622 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4281093 1.0888271 0.8426649 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 504.7314046136 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 504.7190525885 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.98D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r025.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000950 -0.000339 -0.001309 Ang= -0.19 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) = -497.866184242 A.U. after 16 cycles NFock= 16 Conv=0.47D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000139966 0.000052129 0.000140276 2 6 0.000204712 -0.000055649 -0.000015390 3 1 0.000007600 0.000032791 -0.000183501 4 1 0.000229482 0.000118320 -0.000049695 5 6 -0.000224455 0.000005288 0.000191628 6 1 0.000091500 0.000066388 0.000279258 7 6 -0.000212738 0.000034341 0.000200012 8 1 -0.000106347 0.000113474 0.000191778 9 1 0.000121406 -0.000228390 -0.000032737 10 6 0.000322552 0.000070053 -0.000045670 11 1 0.000051546 -0.000009395 -0.000179851 12 6 -0.000016816 0.000247181 0.000078973 13 1 -0.000179871 0.000037140 0.000249961 14 1 0.000162682 -0.000178441 0.000027811 15 1 -0.000138785 0.000029267 -0.000188527 16 8 0.000262054 -0.000233841 -0.000510397 17 8 -0.001131190 -0.000164623 -0.000072870 18 1 0.000951905 0.000326787 0.000078409 19 8 0.000504107 -0.000463193 -0.001356664 20 8 -0.000759380 0.000200371 0.001197194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001356664 RMS 0.000367045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001402580 RMS 0.000250469 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.78D-05 DEPred=-8.55D-05 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 7.3772D-01 3.4655D-01 Trust test= 9.10D-01 RLast= 1.16D-01 DXMaxT set to 4.39D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00282 0.00386 0.00405 0.00445 0.00455 Eigenvalues --- 0.00628 0.01160 0.03437 0.03925 0.04105 Eigenvalues --- 0.04658 0.04784 0.05062 0.05580 0.05649 Eigenvalues --- 0.05722 0.05800 0.07723 0.07847 0.08814 Eigenvalues --- 0.12552 0.15408 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.16086 0.17044 0.18124 Eigenvalues --- 0.19833 0.20643 0.23726 0.25186 0.26246 Eigenvalues --- 0.28634 0.29471 0.29696 0.30975 0.33642 Eigenvalues --- 0.34051 0.34129 0.34193 0.34211 0.34225 Eigenvalues --- 0.34243 0.34261 0.34309 0.34356 0.34820 Eigenvalues --- 0.37044 0.40629 0.52568 0.60047 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.04988786D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88645 0.11355 Iteration 1 RMS(Cart)= 0.00840967 RMS(Int)= 0.00005435 Iteration 2 RMS(Cart)= 0.00006015 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05726 0.00020 -0.00013 0.00078 0.00065 2.05791 R2 2.05651 0.00016 -0.00026 0.00099 0.00072 2.05723 R3 2.05631 0.00026 -0.00016 0.00099 0.00083 2.05714 R4 2.86692 0.00011 -0.00024 0.00077 0.00053 2.86745 R5 2.06832 0.00029 -0.00026 0.00126 0.00100 2.06932 R6 2.88287 0.00032 -0.00008 0.00095 0.00086 2.88373 R7 2.69578 0.00044 -0.00002 0.00095 0.00093 2.69671 R8 2.06135 0.00025 -0.00019 0.00105 0.00085 2.06221 R9 2.05824 0.00023 -0.00017 0.00095 0.00078 2.05901 R10 2.86961 0.00020 -0.00036 0.00125 0.00089 2.87050 R11 2.05871 0.00018 -0.00016 0.00078 0.00062 2.05933 R12 2.86079 0.00003 -0.00051 0.00117 0.00066 2.86146 R13 2.77588 -0.00003 0.00011 -0.00030 -0.00020 2.77568 R14 2.05770 0.00031 -0.00018 0.00114 0.00096 2.05867 R15 2.05747 0.00024 -0.00015 0.00093 0.00078 2.05825 R16 2.05701 0.00023 -0.00016 0.00091 0.00074 2.05775 R17 2.69514 -0.00020 0.00044 -0.00125 -0.00081 2.69433 R18 1.81604 0.00100 -0.00032 0.00230 0.00199 1.81803 R19 2.45130 0.00140 -0.00002 0.00207 0.00204 2.45334 A1 1.88320 0.00002 0.00007 0.00015 0.00022 1.88342 A2 1.90113 0.00005 0.00000 0.00029 0.00028 1.90141 A3 1.91408 -0.00005 0.00001 -0.00026 -0.00025 1.91383 A4 1.89742 -0.00005 0.00013 -0.00067 -0.00054 1.89688 A5 1.94086 0.00007 0.00006 0.00022 0.00027 1.94114 A6 1.92621 -0.00003 -0.00025 0.00026 0.00002 1.92623 A7 1.91017 -0.00016 -0.00031 0.00000 -0.00031 1.90986 A8 2.00867 0.00057 0.00052 0.00115 0.00167 2.01034 A9 1.82529 -0.00028 0.00006 -0.00129 -0.00123 1.82406 A10 1.88306 -0.00020 -0.00016 -0.00048 -0.00064 1.88242 A11 1.88674 0.00018 -0.00032 0.00160 0.00128 1.88801 A12 1.94654 -0.00013 0.00017 -0.00089 -0.00072 1.94582 A13 1.90986 -0.00002 0.00027 0.00073 0.00100 1.91086 A14 1.88543 -0.00016 -0.00045 -0.00104 -0.00150 1.88394 A15 2.01965 0.00027 0.00053 -0.00042 0.00011 2.01976 A16 1.86492 0.00007 0.00004 0.00030 0.00033 1.86526 A17 1.89811 -0.00002 0.00002 0.00134 0.00136 1.89948 A18 1.87971 -0.00015 -0.00045 -0.00090 -0.00136 1.87835 A19 1.92652 -0.00001 -0.00012 0.00127 0.00115 1.92767 A20 1.97770 -0.00017 -0.00016 -0.00086 -0.00102 1.97668 A21 1.93952 0.00042 0.00048 0.00017 0.00065 1.94017 A22 1.93305 0.00015 -0.00008 0.00102 0.00094 1.93399 A23 1.77101 0.00002 0.00031 0.00023 0.00054 1.77155 A24 1.90526 -0.00039 -0.00039 -0.00172 -0.00211 1.90315 A25 1.92813 0.00005 -0.00012 0.00056 0.00044 1.92857 A26 1.90925 -0.00004 -0.00009 0.00001 -0.00007 1.90918 A27 1.93341 -0.00009 -0.00007 -0.00041 -0.00048 1.93293 A28 1.89810 0.00001 0.00008 -0.00002 0.00007 1.89816 A29 1.90014 0.00001 0.00011 -0.00026 -0.00015 1.90000 A30 1.89414 0.00006 0.00008 0.00012 0.00020 1.89434 A31 1.89392 -0.00025 -0.00019 -0.00085 -0.00104 1.89288 A32 1.76560 -0.00020 -0.00046 -0.00048 -0.00094 1.76466 A33 1.97157 -0.00064 -0.00003 -0.00244 -0.00247 1.96910 D1 -1.17520 -0.00002 -0.00050 -0.00325 -0.00376 -1.17895 D2 0.94835 0.00000 -0.00060 -0.00307 -0.00367 0.94468 D3 3.09014 -0.00001 -0.00002 -0.00443 -0.00445 3.08569 D4 3.02654 -0.00005 -0.00063 -0.00342 -0.00404 3.02249 D5 -1.13311 -0.00003 -0.00072 -0.00323 -0.00395 -1.13706 D6 1.00869 -0.00005 -0.00014 -0.00459 -0.00474 1.00395 D7 0.91930 -0.00002 -0.00066 -0.00290 -0.00356 0.91575 D8 3.04284 0.00000 -0.00075 -0.00271 -0.00346 3.03938 D9 -1.09855 -0.00001 -0.00018 -0.00407 -0.00425 -1.10280 D10 -1.09952 -0.00007 0.00200 -0.00054 0.00146 -1.09806 D11 -3.12375 -0.00005 0.00206 -0.00071 0.00136 -3.12240 D12 1.05156 0.00008 0.00264 0.00153 0.00417 1.05573 D13 1.03863 -0.00003 0.00182 -0.00012 0.00170 1.04033 D14 -0.98560 -0.00002 0.00188 -0.00029 0.00160 -0.98401 D15 -3.09347 0.00012 0.00246 0.00194 0.00441 -3.08907 D16 3.10819 -0.00001 0.00142 0.00101 0.00244 3.11062 D17 1.08396 0.00001 0.00149 0.00084 0.00233 1.08629 D18 -1.02391 0.00014 0.00207 0.00308 0.00514 -1.01877 D19 3.00602 -0.00022 -0.00075 0.00119 0.00044 3.00646 D20 0.97190 0.00002 -0.00027 0.00110 0.00083 0.97273 D21 -1.09547 0.00022 0.00003 0.00121 0.00124 -1.09422 D22 0.64179 -0.00009 -0.00246 -0.00650 -0.00895 0.63284 D23 2.82126 -0.00002 -0.00278 -0.00480 -0.00758 2.81368 D24 -1.30910 -0.00034 -0.00304 -0.00758 -0.01062 -1.31972 D25 2.79904 0.00006 -0.00170 -0.00475 -0.00645 2.79259 D26 -1.30468 0.00013 -0.00202 -0.00306 -0.00507 -1.30976 D27 0.84815 -0.00019 -0.00228 -0.00584 -0.00812 0.84003 D28 -1.46916 0.00006 -0.00188 -0.00419 -0.00607 -1.47524 D29 0.71030 0.00012 -0.00220 -0.00250 -0.00470 0.70561 D30 2.86313 -0.00019 -0.00246 -0.00528 -0.00774 2.85539 D31 0.96902 0.00006 0.00049 -0.00126 -0.00077 0.96825 D32 -1.11987 0.00005 0.00051 -0.00159 -0.00108 -1.12095 D33 3.07604 0.00005 0.00051 -0.00149 -0.00098 3.07506 D34 -3.13823 0.00004 0.00014 0.00058 0.00072 -3.13751 D35 1.05607 0.00002 0.00017 0.00025 0.00041 1.05648 D36 -1.03121 0.00003 0.00017 0.00035 0.00051 -1.03070 D37 -1.20253 -0.00007 0.00027 0.00045 0.00072 -1.20181 D38 2.99177 -0.00008 0.00029 0.00012 0.00041 2.99217 D39 0.90449 -0.00008 0.00029 0.00022 0.00051 0.90500 D40 -1.03965 0.00004 -0.00290 -0.00461 -0.00751 -1.04715 D41 -3.08775 -0.00014 -0.00314 -0.00627 -0.00941 -3.09716 D42 1.15413 -0.00016 -0.00304 -0.00684 -0.00989 1.14424 D43 -1.93553 0.00009 -0.00712 0.03294 0.02582 -1.90970 Item Value Threshold Converged? Maximum Force 0.001403 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.031534 0.001800 NO RMS Displacement 0.008428 0.001200 NO Predicted change in Energy=-1.309993D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.266352 2.486120 0.592902 2 6 0 0.913407 1.955515 -0.104016 3 1 0 0.391761 1.883684 -1.056831 4 1 0 1.825440 2.532042 -0.248376 5 6 0 1.239794 0.580472 0.448434 6 1 0 1.867127 0.685583 1.339786 7 6 0 0.031194 -0.271795 0.824748 8 1 0 -0.522504 0.216517 1.628394 9 1 0 0.398128 -1.217396 1.222727 10 6 0 -0.928740 -0.591298 -0.308309 11 1 0 -0.382139 -0.744867 -1.238471 12 6 0 -1.830444 -1.771402 -0.013115 13 1 0 -2.377313 -1.610824 0.915292 14 1 0 -1.226084 -2.671903 0.087675 15 1 0 -2.544877 -1.922556 -0.820876 16 8 0 2.018945 -0.039804 -0.573632 17 8 0 2.525679 -1.273232 -0.068932 18 1 0 3.460945 -1.066455 0.020967 19 8 0 -1.758229 0.573232 -0.644862 20 8 0 -2.478655 0.983874 0.354049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088998 0.000000 3 H 1.760760 1.088638 0.000000 4 H 1.772178 1.088590 1.769012 0.000000 5 C 2.144751 1.517390 2.164103 2.153404 0.000000 6 H 2.522351 2.146363 3.058746 2.435859 1.095036 7 C 2.777616 2.569399 2.883823 3.497488 1.526003 8 H 2.616417 2.843799 3.290252 3.794307 2.151851 9 H 3.759000 3.477517 3.848782 4.273132 2.130789 10 C 3.422124 3.149841 2.903368 4.164656 2.578419 11 H 3.770113 3.202732 2.746124 4.073307 2.689394 12 C 4.784382 4.628919 4.403089 5.651590 3.894959 13 H 4.886497 4.958488 4.875308 6.015031 4.254785 14 H 5.393314 5.101683 4.967967 6.042002 4.097396 15 H 5.416475 5.245288 4.813209 6.266647 4.711691 16 O 3.288263 2.328959 2.565349 2.599543 1.427038 17 O 4.435686 3.609080 3.936454 3.873325 2.314603 18 H 4.811791 3.954476 4.391454 3.961894 2.797966 19 O 3.047972 3.056282 2.551364 4.103270 3.191158 20 O 3.138289 3.558088 3.322578 4.613564 3.741457 6 7 8 9 10 6 H 0.000000 7 C 2.133656 0.000000 8 H 2.452275 1.091273 0.000000 9 H 2.406863 1.089583 1.751638 0.000000 10 C 3.487623 1.519004 2.137384 2.120530 0.000000 11 H 3.708476 2.156737 3.027024 2.624804 1.089751 12 C 4.641029 2.533087 2.890861 2.607827 1.514218 13 H 4.844476 2.757191 2.699631 2.819995 2.152904 14 H 4.733757 2.807943 3.348405 2.458048 2.138723 15 H 5.562070 3.474079 3.829432 3.651690 2.155660 16 O 2.051926 2.441402 3.372474 2.690851 3.010547 17 O 2.501026 2.832666 3.793638 2.489573 3.529213 18 H 2.710937 3.611197 4.483047 3.293609 4.427588 19 O 4.134569 2.464926 2.611887 3.368103 1.468827 20 O 4.466148 2.845628 2.457502 3.725060 2.306973 11 12 13 14 15 11 H 0.000000 12 C 2.157049 0.000000 13 H 3.060930 1.089399 0.000000 14 H 2.486840 1.089180 1.770923 0.000000 15 H 2.497753 1.088917 1.771873 1.768106 0.000000 16 O 2.589273 4.257982 4.900213 4.230307 4.943112 17 O 3.178427 4.384872 5.012185 4.007061 5.166970 18 H 4.056957 5.338250 5.931392 4.954812 6.124664 19 O 1.995841 2.429327 2.754532 3.369079 2.622738 20 O 3.149610 2.854213 2.656637 3.873577 3.135629 16 17 18 19 20 16 O 0.000000 17 O 1.425779 0.000000 18 H 1.867331 0.962061 0.000000 19 O 3.827262 4.700319 5.511052 0.000000 20 O 4.704988 5.506069 6.292348 1.298254 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 0.240276 2.491380 0.583934 2 6 0 0.897996 1.962525 -0.104275 3 1 0 0.386342 1.882903 -1.061877 4 1 0 1.807250 2.545011 -0.242098 5 6 0 1.228763 0.592222 0.457271 6 1 0 1.846465 0.705626 1.354315 7 6 0 0.022647 -0.267158 0.825290 8 1 0 -0.542476 0.220531 1.621325 9 1 0 0.392404 -1.208394 1.230932 10 6 0 -0.923697 -0.598371 -0.315807 11 1 0 -0.366821 -0.751915 -1.239858 12 6 0 -1.819781 -1.783702 -0.024464 13 1 0 -2.376958 -1.623158 0.897799 14 1 0 -1.209997 -2.679379 0.086155 15 1 0 -2.525074 -1.943423 -0.838584 16 8 0 2.022435 -0.026721 -0.554377 17 8 0 2.532991 -1.254313 -0.039405 18 1 0 3.465811 -1.040407 0.058836 19 8 0 -1.758155 0.558704 -0.665533 20 8 0 -2.491370 0.968346 0.324443 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4288888 1.0868695 0.8417046 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 504.5370896560 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 504.5247436611 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.00D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r025.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000088 0.000090 0.000805 Ang= 0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866193831 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000010381 0.000009679 -0.000020892 2 6 -0.000042058 0.000009672 0.000111993 3 1 -0.000003090 -0.000053197 0.000019104 4 1 -0.000026508 -0.000035003 -0.000004478 5 6 -0.000375874 0.000191093 -0.000054402 6 1 0.000025909 0.000011039 -0.000045506 7 6 -0.000000734 -0.000035738 0.000091017 8 1 -0.000003849 -0.000022520 -0.000108231 9 1 0.000005030 0.000051457 -0.000032294 10 6 -0.000059542 0.000028884 0.000071563 11 1 -0.000015090 -0.000028550 0.000087073 12 6 0.000060197 -0.000087384 0.000027159 13 1 0.000059727 0.000027766 -0.000070259 14 1 -0.000009313 0.000017963 -0.000012427 15 1 0.000026913 0.000030189 0.000008943 16 8 0.000037110 -0.000178238 0.000091550 17 8 0.000205498 0.000081315 -0.000143431 18 1 0.000068109 -0.000177069 0.000006843 19 8 0.000309587 -0.000025366 -0.000384147 20 8 -0.000272402 0.000184008 0.000360821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384147 RMS 0.000122495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000611307 RMS 0.000112524 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= -9.59D-06 DEPred=-1.31D-05 R= 7.32D-01 TightC=F SS= 1.41D+00 RLast= 4.12D-02 DXNew= 7.3772D-01 1.2360D-01 Trust test= 7.32D-01 RLast= 4.12D-02 DXMaxT set to 4.39D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00281 0.00394 0.00443 0.00453 0.00500 Eigenvalues --- 0.00630 0.01171 0.03480 0.03971 0.04115 Eigenvalues --- 0.04650 0.04786 0.05037 0.05572 0.05648 Eigenvalues --- 0.05721 0.05799 0.07767 0.07846 0.08819 Eigenvalues --- 0.12568 0.15138 0.15993 0.16000 0.16000 Eigenvalues --- 0.16011 0.16083 0.16166 0.17055 0.18123 Eigenvalues --- 0.19788 0.20456 0.23395 0.25676 0.26311 Eigenvalues --- 0.29452 0.29647 0.30962 0.31695 0.33637 Eigenvalues --- 0.34058 0.34155 0.34206 0.34212 0.34238 Eigenvalues --- 0.34260 0.34287 0.34310 0.34573 0.35505 Eigenvalues --- 0.37642 0.41210 0.50256 0.57600 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.16311387D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77635 0.21480 0.00885 Iteration 1 RMS(Cart)= 0.00315183 RMS(Int)= 0.00001632 Iteration 2 RMS(Cart)= 0.00001586 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05791 -0.00001 -0.00015 0.00020 0.00005 2.05796 R2 2.05723 -0.00001 -0.00018 0.00024 0.00006 2.05728 R3 2.05714 -0.00004 -0.00020 0.00021 0.00002 2.05715 R4 2.86745 -0.00008 -0.00014 -0.00006 -0.00020 2.86725 R5 2.06932 -0.00002 -0.00024 0.00031 0.00007 2.06939 R6 2.88373 -0.00015 -0.00020 -0.00011 -0.00031 2.88342 R7 2.69671 0.00032 -0.00021 0.00095 0.00074 2.69745 R8 2.06221 -0.00009 -0.00021 0.00012 -0.00008 2.06212 R9 2.05901 -0.00006 -0.00019 0.00017 -0.00002 2.05899 R10 2.87050 -0.00016 -0.00023 -0.00014 -0.00037 2.87013 R11 2.05933 -0.00008 -0.00015 0.00005 -0.00010 2.05923 R12 2.86146 -0.00008 -0.00019 -0.00001 -0.00020 2.86126 R13 2.77568 0.00011 0.00005 0.00015 0.00020 2.77589 R14 2.05867 -0.00009 -0.00023 0.00017 -0.00006 2.05861 R15 2.05825 -0.00002 -0.00019 0.00024 0.00006 2.05831 R16 2.05775 -0.00003 -0.00018 0.00021 0.00003 2.05778 R17 2.69433 0.00013 0.00022 -0.00001 0.00020 2.69454 R18 1.81803 0.00003 -0.00047 0.00078 0.00031 1.81835 R19 2.45334 0.00049 -0.00046 0.00139 0.00093 2.45428 A1 1.88342 0.00001 -0.00004 0.00012 0.00008 1.88350 A2 1.90141 0.00000 -0.00006 0.00023 0.00017 1.90158 A3 1.91383 0.00005 0.00006 0.00016 0.00022 1.91404 A4 1.89688 0.00003 0.00013 -0.00012 0.00001 1.89689 A5 1.94114 -0.00009 -0.00006 -0.00037 -0.00043 1.94071 A6 1.92623 0.00000 -0.00002 -0.00002 -0.00004 1.92619 A7 1.90986 0.00004 0.00005 -0.00013 -0.00009 1.90977 A8 2.01034 -0.00020 -0.00033 -0.00011 -0.00044 2.00990 A9 1.82406 0.00006 0.00028 -0.00033 -0.00005 1.82401 A10 1.88242 0.00008 0.00013 0.00021 0.00034 1.88277 A11 1.88801 -0.00007 -0.00031 0.00020 -0.00011 1.88790 A12 1.94582 0.00010 0.00017 0.00017 0.00034 1.94616 A13 1.91086 0.00009 -0.00020 0.00035 0.00015 1.91101 A14 1.88394 0.00007 0.00030 -0.00005 0.00025 1.88419 A15 2.01976 -0.00024 0.00002 -0.00098 -0.00096 2.01880 A16 1.86526 -0.00002 -0.00007 0.00061 0.00054 1.86579 A17 1.89948 0.00002 -0.00030 0.00004 -0.00026 1.89922 A18 1.87835 0.00010 0.00027 0.00014 0.00041 1.87876 A19 1.92767 0.00000 -0.00027 0.00007 -0.00020 1.92747 A20 1.97668 0.00001 0.00022 -0.00025 -0.00003 1.97665 A21 1.94017 -0.00009 -0.00011 0.00006 -0.00005 1.94012 A22 1.93399 -0.00004 -0.00022 0.00003 -0.00018 1.93381 A23 1.77155 -0.00001 -0.00010 0.00011 0.00001 1.77156 A24 1.90315 0.00013 0.00044 0.00003 0.00047 1.90362 A25 1.92857 -0.00006 -0.00011 -0.00012 -0.00023 1.92835 A26 1.90918 0.00001 0.00001 0.00005 0.00006 1.90924 A27 1.93293 -0.00003 0.00010 -0.00037 -0.00027 1.93265 A28 1.89816 0.00003 -0.00001 0.00020 0.00019 1.89835 A29 1.90000 0.00004 0.00004 0.00006 0.00010 1.90010 A30 1.89434 0.00001 -0.00004 0.00019 0.00016 1.89450 A31 1.89288 0.00061 0.00022 0.00130 0.00152 1.89440 A32 1.76466 0.00032 0.00017 0.00099 0.00116 1.76583 A33 1.96910 0.00007 0.00055 -0.00084 -0.00029 1.96881 D1 -1.17895 -0.00001 0.00080 -0.00044 0.00036 -1.17859 D2 0.94468 -0.00002 0.00077 -0.00034 0.00044 0.94512 D3 3.08569 0.00002 0.00099 -0.00043 0.00056 3.08625 D4 3.02249 -0.00001 0.00086 -0.00046 0.00040 3.02289 D5 -1.13706 -0.00001 0.00083 -0.00036 0.00047 -1.13659 D6 1.00395 0.00003 0.00105 -0.00045 0.00059 1.00455 D7 0.91575 0.00001 0.00074 -0.00006 0.00069 0.91643 D8 3.03938 0.00000 0.00072 0.00004 0.00076 3.04014 D9 -1.10280 0.00005 0.00094 -0.00005 0.00088 -1.10191 D10 -1.09806 0.00006 -0.00017 -0.00034 -0.00051 -1.09857 D11 -3.12240 -0.00001 -0.00014 -0.00122 -0.00136 -3.12376 D12 1.05573 -0.00003 -0.00073 -0.00072 -0.00144 1.05429 D13 1.04033 0.00003 -0.00024 -0.00042 -0.00066 1.03967 D14 -0.98401 -0.00004 -0.00021 -0.00130 -0.00151 -0.98552 D15 -3.08907 -0.00006 -0.00079 -0.00080 -0.00160 -3.09066 D16 3.11062 0.00004 -0.00043 0.00005 -0.00039 3.11024 D17 1.08629 -0.00002 -0.00041 -0.00083 -0.00124 1.08505 D18 -1.01877 -0.00004 -0.00099 -0.00033 -0.00132 -1.02009 D19 3.00646 0.00003 -0.00016 -0.00140 -0.00156 3.00490 D20 0.97273 0.00000 -0.00021 -0.00117 -0.00138 0.97135 D21 -1.09422 -0.00011 -0.00028 -0.00166 -0.00193 -1.09616 D22 0.63284 0.00003 0.00181 0.00004 0.00185 0.63469 D23 2.81368 -0.00002 0.00148 -0.00005 0.00143 2.81511 D24 -1.31972 0.00009 0.00214 -0.00016 0.00198 -1.31774 D25 2.79259 -0.00002 0.00131 -0.00017 0.00114 2.79372 D26 -1.30976 -0.00007 0.00098 -0.00026 0.00071 -1.30904 D27 0.84003 0.00004 0.00164 -0.00037 0.00127 0.84130 D28 -1.47524 0.00002 0.00121 0.00064 0.00185 -1.47338 D29 0.70561 -0.00002 0.00088 0.00055 0.00143 0.70703 D30 2.85539 0.00008 0.00154 0.00044 0.00198 2.85737 D31 0.96825 0.00001 0.00021 -0.00015 0.00006 0.96831 D32 -1.12095 0.00000 0.00028 -0.00036 -0.00008 -1.12102 D33 3.07506 -0.00001 0.00026 -0.00040 -0.00014 3.07492 D34 -3.13751 -0.00002 -0.00015 -0.00022 -0.00037 -3.13788 D35 1.05648 -0.00002 -0.00008 -0.00043 -0.00051 1.05597 D36 -1.03070 -0.00003 -0.00010 -0.00047 -0.00057 -1.03127 D37 -1.20181 0.00002 -0.00014 -0.00006 -0.00020 -1.20202 D38 2.99217 0.00002 -0.00007 -0.00027 -0.00034 2.99183 D39 0.90500 0.00001 -0.00009 -0.00031 -0.00040 0.90459 D40 -1.04715 -0.00002 0.00145 -0.00208 -0.00062 -1.04778 D41 -3.09716 0.00002 0.00186 -0.00224 -0.00038 -3.09754 D42 1.14424 0.00002 0.00197 -0.00234 -0.00037 1.14387 D43 -1.90970 -0.00011 -0.00633 -0.00719 -0.01352 -1.92323 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.018327 0.001800 NO RMS Displacement 0.003147 0.001200 NO Predicted change in Energy=-2.505262D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.263704 2.485165 0.592333 2 6 0 0.911402 1.954267 -0.103803 3 1 0 0.389991 1.880547 -1.056637 4 1 0 1.822991 2.531342 -0.248846 5 6 0 1.238917 0.580165 0.450033 6 1 0 1.865686 0.686846 1.341640 7 6 0 0.030728 -0.272474 0.826159 8 1 0 -0.523700 0.215804 1.629262 9 1 0 0.397715 -1.218096 1.224011 10 6 0 -0.928198 -0.591208 -0.307705 11 1 0 -0.380573 -0.745831 -1.237029 12 6 0 -1.831254 -1.770326 -0.013237 13 1 0 -2.378846 -1.608816 0.914545 14 1 0 -1.227893 -2.671452 0.088282 15 1 0 -2.544983 -1.920644 -0.821795 16 8 0 2.019695 -0.040233 -0.571261 17 8 0 2.530238 -1.272125 -0.066342 18 1 0 3.467311 -1.067796 0.011269 19 8 0 -1.755729 0.574407 -0.645796 20 8 0 -2.477413 0.985966 0.352471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089023 0.000000 3 H 1.760856 1.088667 0.000000 4 H 1.772313 1.088599 1.769053 0.000000 5 C 2.144835 1.517285 2.163729 2.153291 0.000000 6 H 2.522253 2.146234 3.058485 2.435905 1.095072 7 C 2.777324 2.568811 2.882619 3.497031 1.525839 8 H 2.616338 2.843463 3.289415 3.794201 2.151780 9 H 3.759138 3.477190 3.847467 4.273055 2.130823 10 C 3.419762 3.147244 2.899671 4.162069 2.577338 11 H 3.768421 3.200614 2.743023 4.070880 2.688344 12 C 4.781712 4.626333 4.399033 5.649191 3.894275 13 H 4.883398 4.955635 4.871105 6.012472 4.253894 14 H 5.391626 5.100073 4.964784 6.040745 4.097441 15 H 5.412914 5.241855 4.808147 6.263197 4.710572 16 O 3.288632 2.329133 2.565331 2.599162 1.427428 17 O 4.437145 3.609935 3.937091 3.872966 2.316275 18 H 4.819157 3.959644 4.393524 3.965507 2.806070 19 O 3.043365 3.051452 2.545370 4.098097 3.188853 20 O 3.133505 3.553851 3.317810 4.609039 3.739693 6 7 8 9 10 6 H 0.000000 7 C 2.133796 0.000000 8 H 2.452299 1.091228 0.000000 9 H 2.407816 1.089572 1.751942 0.000000 10 C 3.487054 1.518809 2.136991 2.120658 0.000000 11 H 3.707799 2.156382 3.026690 2.624021 1.089699 12 C 4.641201 2.532809 2.890019 2.608456 1.514114 13 H 4.844432 2.756750 2.698449 2.820943 2.152626 14 H 4.734902 2.807790 3.347649 2.458602 2.138700 15 H 5.561785 3.473687 3.828534 3.652172 2.155384 16 O 2.052207 2.441866 3.372939 2.690945 3.010500 17 O 2.502320 2.836090 3.796780 2.493107 3.533084 18 H 2.722840 3.620316 4.493740 3.303900 4.432762 19 O 4.132456 2.464810 2.611969 3.368466 1.468935 20 O 4.464352 2.845843 2.457710 3.726101 2.307244 11 12 13 14 15 11 H 0.000000 12 C 2.156788 0.000000 13 H 3.060573 1.089367 0.000000 14 H 2.486446 1.089210 1.771044 0.000000 15 H 2.497453 1.088931 1.771923 1.768241 0.000000 16 O 2.588900 4.258453 4.900534 4.231446 4.943177 17 O 3.181244 4.390174 5.017429 4.013174 5.171958 18 H 4.058093 5.344992 5.940215 4.962114 6.129357 19 O 1.995906 2.429735 2.754887 3.369433 2.622819 20 O 3.149979 2.854542 2.656790 3.873990 3.135577 16 17 18 19 20 16 O 0.000000 17 O 1.425887 0.000000 18 H 1.868373 0.962227 0.000000 19 O 3.825856 4.702655 5.514410 0.000000 20 O 4.704290 5.509169 6.298738 1.298747 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 0.234578 2.490134 0.583665 2 6 0 0.893202 1.961964 -0.104248 3 1 0 0.381453 1.880252 -1.061658 4 1 0 1.801316 2.546032 -0.242955 5 6 0 1.226821 0.592770 0.458035 6 1 0 1.844225 0.708082 1.355085 7 6 0 0.022225 -0.268428 0.826098 8 1 0 -0.543795 0.218309 1.622017 9 1 0 0.393243 -1.209431 1.231097 10 6 0 -0.923265 -0.599475 -0.315497 11 1 0 -0.365614 -0.753113 -1.239003 12 6 0 -1.819279 -1.784917 -0.024931 13 1 0 -2.376939 -1.624398 0.897008 14 1 0 -1.209470 -2.680600 0.085804 15 1 0 -2.524060 -1.944267 -0.839584 16 8 0 2.022330 -0.025039 -0.553413 17 8 0 2.538249 -1.250696 -0.038876 18 1 0 3.472824 -1.038290 0.046762 19 8 0 -1.757177 0.557915 -0.665941 20 8 0 -2.491650 0.967296 0.323857 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4302456 1.0863874 0.8416041 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 504.5208833889 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 504.5085384767 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.00D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r025.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000062 0.000060 -0.000519 Ang= -0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866195671 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000022652 -0.000017840 -0.000031454 2 6 0.000018690 0.000022329 -0.000016883 3 1 0.000026248 0.000011481 0.000041823 4 1 -0.000036734 -0.000029809 0.000010892 5 6 -0.000004234 0.000040208 0.000104234 6 1 0.000009701 -0.000033140 -0.000088945 7 6 0.000057296 -0.000013774 -0.000012169 8 1 0.000023337 -0.000028946 -0.000051808 9 1 -0.000003464 0.000026601 -0.000014611 10 6 -0.000085896 -0.000011994 0.000005440 11 1 -0.000003893 -0.000011437 0.000040780 12 6 -0.000006071 -0.000052416 -0.000009964 13 1 0.000036413 -0.000001993 -0.000053910 14 1 -0.000024747 0.000041314 -0.000012671 15 1 0.000019574 -0.000001139 0.000029509 16 8 0.000052118 -0.000005412 -0.000002421 17 8 0.000081011 0.000040079 0.000051778 18 1 -0.000186482 0.000012408 -0.000017733 19 8 0.000032465 -0.000034987 0.000022502 20 8 -0.000027982 0.000048470 0.000005610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186482 RMS 0.000043419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209497 RMS 0.000042127 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.84D-06 DEPred=-2.51D-06 R= 7.34D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 7.3772D-01 4.6416D-02 Trust test= 7.34D-01 RLast= 1.55D-02 DXMaxT set to 4.39D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00280 0.00393 0.00444 0.00453 0.00515 Eigenvalues --- 0.00634 0.01200 0.03483 0.03937 0.04123 Eigenvalues --- 0.04692 0.04754 0.05157 0.05555 0.05653 Eigenvalues --- 0.05723 0.05801 0.07759 0.07849 0.08808 Eigenvalues --- 0.12520 0.15616 0.15988 0.16000 0.16011 Eigenvalues --- 0.16012 0.16066 0.16098 0.17274 0.18136 Eigenvalues --- 0.19859 0.20654 0.24622 0.25858 0.27093 Eigenvalues --- 0.29442 0.29670 0.30892 0.33339 0.33634 Eigenvalues --- 0.34024 0.34168 0.34202 0.34214 0.34238 Eigenvalues --- 0.34258 0.34280 0.34378 0.35228 0.35900 Eigenvalues --- 0.37044 0.42787 0.50641 0.55272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.98200130D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.73557 0.19945 0.05814 0.00683 Iteration 1 RMS(Cart)= 0.00093053 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05796 -0.00004 -0.00006 -0.00003 -0.00010 2.05786 R2 2.05728 -0.00005 -0.00008 -0.00003 -0.00011 2.05717 R3 2.05715 -0.00005 -0.00007 -0.00005 -0.00011 2.05704 R4 2.86725 -0.00002 0.00000 -0.00006 -0.00006 2.86719 R5 2.06939 -0.00007 -0.00010 -0.00007 -0.00016 2.06922 R6 2.88342 0.00000 0.00002 -0.00006 -0.00003 2.88338 R7 2.69745 -0.00007 -0.00026 0.00018 -0.00007 2.69737 R8 2.06212 -0.00006 -0.00005 -0.00011 -0.00016 2.06196 R9 2.05899 -0.00003 -0.00006 -0.00002 -0.00008 2.05891 R10 2.87013 0.00002 0.00002 -0.00001 0.00001 2.87014 R11 2.05923 -0.00004 -0.00002 -0.00007 -0.00009 2.05914 R12 2.86126 -0.00001 -0.00002 -0.00003 -0.00005 2.86121 R13 2.77589 0.00000 -0.00004 0.00008 0.00004 2.77593 R14 2.05861 -0.00006 -0.00006 -0.00010 -0.00016 2.05845 R15 2.05831 -0.00005 -0.00007 -0.00003 -0.00011 2.05820 R16 2.05778 -0.00004 -0.00007 -0.00002 -0.00008 2.05770 R17 2.69454 -0.00007 0.00003 -0.00010 -0.00008 2.69446 R18 1.81835 -0.00018 -0.00023 -0.00002 -0.00026 1.81809 R19 2.45428 0.00003 -0.00038 0.00048 0.00010 2.45438 A1 1.88350 -0.00001 -0.00003 0.00001 -0.00002 1.88348 A2 1.90158 0.00000 -0.00006 0.00007 0.00000 1.90159 A3 1.91404 0.00001 -0.00004 0.00012 0.00008 1.91412 A4 1.89689 0.00000 0.00004 -0.00005 -0.00001 1.89689 A5 1.94071 0.00001 0.00010 -0.00009 0.00001 1.94072 A6 1.92619 -0.00001 -0.00001 -0.00006 -0.00007 1.92612 A7 1.90977 -0.00002 0.00003 0.00009 0.00012 1.90989 A8 2.00990 0.00007 0.00004 0.00029 0.00033 2.01023 A9 1.82401 0.00001 0.00010 0.00001 0.00011 1.82412 A10 1.88277 0.00000 -0.00006 0.00018 0.00012 1.88289 A11 1.88790 -0.00001 -0.00007 -0.00043 -0.00050 1.88740 A12 1.94616 -0.00006 -0.00003 -0.00020 -0.00023 1.94593 A13 1.91101 -0.00002 -0.00009 0.00010 0.00001 1.91101 A14 1.88419 -0.00003 0.00000 -0.00011 -0.00011 1.88408 A15 2.01880 0.00009 0.00028 -0.00005 0.00023 2.01904 A16 1.86579 0.00002 -0.00016 0.00018 0.00002 1.86581 A17 1.89922 -0.00004 -0.00002 -0.00014 -0.00015 1.89906 A18 1.87876 -0.00002 -0.00005 0.00004 -0.00001 1.87875 A19 1.92747 -0.00001 -0.00003 -0.00023 -0.00026 1.92721 A20 1.97665 0.00003 0.00007 0.00010 0.00016 1.97681 A21 1.94012 -0.00002 0.00000 0.00003 0.00003 1.94015 A22 1.93381 -0.00002 -0.00002 -0.00027 -0.00029 1.93352 A23 1.77156 0.00001 -0.00002 0.00004 0.00002 1.77158 A24 1.90362 0.00002 -0.00001 0.00034 0.00033 1.90394 A25 1.92835 -0.00001 0.00002 -0.00012 -0.00009 1.92826 A26 1.90924 -0.00001 -0.00002 -0.00001 -0.00003 1.90921 A27 1.93265 0.00002 0.00010 -0.00003 0.00007 1.93273 A28 1.89835 0.00001 -0.00005 0.00009 0.00004 1.89839 A29 1.90010 0.00000 -0.00001 0.00003 0.00002 1.90012 A30 1.89450 0.00000 -0.00005 0.00004 -0.00001 1.89449 A31 1.89440 -0.00021 -0.00035 -0.00009 -0.00044 1.89396 A32 1.76583 -0.00009 -0.00027 -0.00001 -0.00029 1.76554 A33 1.96881 0.00010 0.00024 0.00012 0.00035 1.96916 D1 -1.17859 -0.00002 0.00012 -0.00063 -0.00051 -1.17910 D2 0.94512 0.00002 0.00009 -0.00012 -0.00003 0.94508 D3 3.08625 0.00000 0.00014 -0.00018 -0.00004 3.08621 D4 3.02289 -0.00002 0.00012 -0.00067 -0.00055 3.02234 D5 -1.13659 0.00002 0.00009 -0.00016 -0.00007 -1.13665 D6 1.00455 -0.00001 0.00014 -0.00022 -0.00008 1.00447 D7 0.91643 -0.00002 0.00001 -0.00051 -0.00050 0.91593 D8 3.04014 0.00002 -0.00002 0.00000 -0.00002 3.04012 D9 -1.10191 0.00000 0.00003 -0.00006 -0.00003 -1.10194 D10 -1.09857 -0.00001 0.00016 -0.00040 -0.00024 -1.09881 D11 -3.12376 0.00000 0.00040 -0.00060 -0.00021 -3.12397 D12 1.05429 0.00000 0.00027 -0.00054 -0.00027 1.05402 D13 1.03967 0.00002 0.00017 0.00006 0.00023 1.03990 D14 -0.98552 0.00003 0.00041 -0.00015 0.00026 -0.98526 D15 -3.09066 0.00002 0.00028 -0.00008 0.00021 -3.09046 D16 3.11024 -0.00003 0.00003 -0.00047 -0.00044 3.10980 D17 1.08505 -0.00002 0.00027 -0.00068 -0.00041 1.08464 D18 -1.02009 -0.00003 0.00014 -0.00061 -0.00047 -1.02056 D19 3.00490 -0.00001 0.00034 0.00032 0.00066 3.00556 D20 0.97135 0.00001 0.00029 0.00040 0.00070 0.97204 D21 -1.09616 0.00005 0.00043 0.00057 0.00100 -1.09516 D22 0.63469 0.00000 -0.00006 -0.00011 -0.00016 0.63453 D23 2.81511 -0.00003 -0.00005 -0.00058 -0.00063 2.81448 D24 -1.31774 0.00001 -0.00002 -0.00004 -0.00005 -1.31779 D25 2.79372 0.00001 0.00002 -0.00012 -0.00011 2.79362 D26 -1.30904 -0.00001 0.00002 -0.00059 -0.00057 -1.30962 D27 0.84130 0.00002 0.00006 -0.00005 0.00000 0.84130 D28 -1.47338 0.00000 -0.00021 0.00004 -0.00017 -1.47355 D29 0.70703 -0.00002 -0.00020 -0.00043 -0.00063 0.70640 D30 2.85737 0.00001 -0.00017 0.00011 -0.00006 2.85731 D31 0.96831 0.00000 0.00006 -0.00005 0.00001 0.96832 D32 -1.12102 0.00001 0.00012 -0.00008 0.00004 -1.12099 D33 3.07492 0.00001 0.00013 -0.00010 0.00003 3.07495 D34 -3.13788 -0.00001 0.00006 -0.00050 -0.00044 -3.13832 D35 1.05597 -0.00001 0.00012 -0.00053 -0.00041 1.05556 D36 -1.03127 -0.00001 0.00013 -0.00055 -0.00042 -1.03169 D37 -1.20202 0.00000 0.00002 -0.00042 -0.00039 -1.20241 D38 2.99183 0.00000 0.00008 -0.00045 -0.00037 2.99147 D39 0.90459 0.00000 0.00009 -0.00047 -0.00038 0.90421 D40 -1.04778 -0.00001 0.00048 0.00028 0.00076 -1.04702 D41 -3.09754 0.00001 0.00052 0.00052 0.00104 -3.09649 D42 1.14387 0.00002 0.00056 0.00067 0.00123 1.14511 D43 -1.92323 0.00003 0.00147 0.00082 0.00229 -1.92093 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.004809 0.001800 NO RMS Displacement 0.000931 0.001200 YES Predicted change in Energy=-3.249342D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.264046 2.485588 0.591916 2 6 0 0.911664 1.954556 -0.104114 3 1 0 0.390354 1.880972 -1.056946 4 1 0 1.823351 2.531384 -0.249066 5 6 0 1.238900 0.580410 0.449690 6 1 0 1.866024 0.686799 1.340975 7 6 0 0.030861 -0.272372 0.825900 8 1 0 -0.523377 0.215654 1.629174 9 1 0 0.398090 -1.217975 1.223460 10 6 0 -0.928529 -0.591069 -0.307588 11 1 0 -0.381085 -0.745308 -1.237023 12 6 0 -1.830835 -1.770807 -0.013442 13 1 0 -2.377998 -1.610074 0.914628 14 1 0 -1.226974 -2.671619 0.087258 15 1 0 -2.544847 -1.921051 -0.821704 16 8 0 2.019570 -0.040227 -0.571486 17 8 0 2.528767 -1.272485 -0.066219 18 1 0 3.465470 -1.068030 0.013814 19 8 0 -1.756410 0.574473 -0.645172 20 8 0 -2.477251 0.986690 0.353501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088973 0.000000 3 H 1.760756 1.088608 0.000000 4 H 1.772225 1.088538 1.768950 0.000000 5 C 2.144824 1.517253 2.163664 2.153170 0.000000 6 H 2.522512 2.146227 3.058378 2.435681 1.094985 7 C 2.777673 2.569037 2.882922 3.497088 1.525821 8 H 2.616972 2.843837 3.289898 3.794407 2.151708 9 H 3.759414 3.477234 3.847568 4.272867 2.130697 10 C 3.420111 3.147684 2.900341 4.162449 2.577514 11 H 3.768276 3.200617 2.743154 4.070910 2.688286 12 C 4.782456 4.626862 4.399781 5.649552 3.894353 13 H 4.884566 4.956440 4.872195 6.013085 4.253979 14 H 5.392087 5.100185 4.964981 6.040599 4.097265 15 H 5.413563 5.242397 4.808963 6.263644 4.710678 16 O 3.288634 2.329174 2.565350 2.599161 1.427389 17 O 4.436803 3.609744 3.936831 3.873043 2.315845 18 H 4.817833 3.958769 4.393117 3.965027 2.804453 19 O 3.043845 3.052211 2.546585 4.098913 3.189144 20 O 3.133408 3.554001 3.318473 4.609159 3.739531 6 7 8 9 10 6 H 0.000000 7 C 2.133808 0.000000 8 H 2.452402 1.091145 0.000000 9 H 2.407655 1.089530 1.751855 0.000000 10 C 3.487152 1.518813 2.136819 2.120622 0.000000 11 H 3.707628 2.156159 3.026348 2.623834 1.089649 12 C 4.641232 2.532926 2.890270 2.608382 1.514087 13 H 4.844494 2.756795 2.698792 2.820600 2.152474 14 H 4.734703 2.807869 3.347969 2.458631 2.138612 15 H 5.561820 3.473760 3.828661 3.652107 2.155377 16 O 2.051743 2.441628 3.372679 2.690375 3.010708 17 O 2.501643 2.834720 3.795326 2.491190 3.532065 18 H 2.720112 3.617886 4.490894 3.300689 4.431480 19 O 4.132726 2.464861 2.611852 3.368461 1.468958 20 O 4.464199 2.845878 2.457531 3.726253 2.307574 11 12 13 14 15 11 H 0.000000 12 C 2.156519 0.000000 13 H 3.060243 1.089283 0.000000 14 H 2.485945 1.089152 1.770953 0.000000 15 H 2.497344 1.088886 1.771833 1.768150 0.000000 16 O 2.589059 4.258162 4.900160 4.230629 4.943077 17 O 3.180556 4.388307 5.015214 4.010825 5.170391 18 H 4.057675 5.342797 5.937289 4.959427 6.127776 19 O 1.995903 2.430013 2.755285 3.369551 2.623059 20 O 3.150158 2.855922 2.658551 3.875216 3.136978 16 17 18 19 20 16 O 0.000000 17 O 1.425846 0.000000 18 H 1.868042 0.962091 0.000000 19 O 3.826397 4.702040 5.513629 0.000000 20 O 4.704420 5.508198 6.297078 1.298801 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 0.235068 2.490534 0.583023 2 6 0 0.893664 1.962177 -0.104693 3 1 0 0.382095 1.880543 -1.062138 4 1 0 1.801895 2.545982 -0.243271 5 6 0 1.226945 0.592972 0.457675 6 1 0 1.844636 0.708048 1.354451 7 6 0 0.022460 -0.268331 0.825781 8 1 0 -0.543431 0.218215 1.621795 9 1 0 0.393681 -1.209291 1.230584 10 6 0 -0.923405 -0.599412 -0.315497 11 1 0 -0.365862 -0.752735 -1.239063 12 6 0 -1.818697 -1.785440 -0.025240 13 1 0 -2.376000 -1.625626 0.896937 14 1 0 -1.208401 -2.680808 0.084791 15 1 0 -2.523698 -1.944766 -0.839648 16 8 0 2.022425 -0.025152 -0.553548 17 8 0 2.536943 -1.251155 -0.038549 18 1 0 3.471118 -1.038620 0.049570 19 8 0 -1.757631 0.557889 -0.665586 20 8 0 -2.491349 0.968010 0.324536 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4294070 1.0866972 0.8416597 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 504.5267251588 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 504.5143795137 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.00D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r025.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000026 0.000041 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866195973 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005417 -0.000004705 -0.000006179 2 6 0.000007080 -0.000006855 0.000005379 3 1 0.000001965 0.000001613 0.000005354 4 1 -0.000004896 -0.000005330 0.000003315 5 6 -0.000026920 0.000021320 0.000044603 6 1 -0.000005050 -0.000001883 -0.000007683 7 6 0.000008528 0.000004070 0.000006816 8 1 0.000002733 -0.000002753 -0.000001881 9 1 -0.000004350 0.000012714 -0.000003484 10 6 -0.000020803 0.000018185 -0.000008576 11 1 -0.000000973 0.000005870 -0.000007520 12 6 -0.000013013 0.000010576 -0.000000541 13 1 -0.000003369 -0.000005018 -0.000001063 14 1 -0.000001918 0.000014077 -0.000005233 15 1 0.000003005 0.000001936 0.000005950 16 8 0.000019377 -0.000031664 -0.000027267 17 8 0.000035138 0.000024680 -0.000003757 18 1 -0.000036240 -0.000010640 -0.000002910 19 8 0.000011915 -0.000023988 0.000021187 20 8 0.000022374 -0.000022205 -0.000016511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044603 RMS 0.000014883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058095 RMS 0.000010840 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= -3.02D-07 DEPred=-3.25D-07 R= 9.29D-01 Trust test= 9.29D-01 RLast= 3.97D-03 DXMaxT set to 4.39D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00280 0.00392 0.00442 0.00450 0.00514 Eigenvalues --- 0.00642 0.01233 0.03481 0.04005 0.04131 Eigenvalues --- 0.04714 0.04740 0.05189 0.05551 0.05654 Eigenvalues --- 0.05724 0.05805 0.07755 0.07855 0.08814 Eigenvalues --- 0.12491 0.15630 0.15906 0.15996 0.16009 Eigenvalues --- 0.16037 0.16085 0.16118 0.17353 0.18215 Eigenvalues --- 0.19795 0.20639 0.24999 0.26204 0.27446 Eigenvalues --- 0.29424 0.29592 0.30986 0.32708 0.33651 Eigenvalues --- 0.33902 0.34149 0.34188 0.34219 0.34236 Eigenvalues --- 0.34260 0.34288 0.34505 0.34844 0.35646 Eigenvalues --- 0.37933 0.43411 0.50911 0.55563 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.90010228D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87520 0.08770 0.02883 0.00605 0.00222 Iteration 1 RMS(Cart)= 0.00014603 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05786 -0.00001 0.00000 -0.00003 -0.00003 2.05783 R2 2.05717 0.00000 0.00000 -0.00002 -0.00002 2.05716 R3 2.05704 -0.00001 0.00000 -0.00003 -0.00003 2.05701 R4 2.86719 -0.00002 0.00001 -0.00005 -0.00005 2.86715 R5 2.06922 -0.00001 0.00000 -0.00004 -0.00003 2.06919 R6 2.88338 -0.00001 0.00001 -0.00004 -0.00003 2.88335 R7 2.69737 0.00004 -0.00003 0.00012 0.00009 2.69746 R8 2.06196 0.00000 0.00001 -0.00003 -0.00002 2.06194 R9 2.05891 -0.00001 0.00000 -0.00004 -0.00004 2.05887 R10 2.87014 0.00001 0.00000 0.00003 0.00003 2.87017 R11 2.05914 0.00001 0.00001 0.00000 0.00001 2.05915 R12 2.86121 -0.00001 0.00000 -0.00001 -0.00001 2.86120 R13 2.77593 -0.00006 -0.00001 -0.00014 -0.00015 2.77578 R14 2.05845 0.00000 0.00001 -0.00002 -0.00001 2.05844 R15 2.05820 -0.00001 0.00000 -0.00004 -0.00004 2.05816 R16 2.05770 -0.00001 0.00000 -0.00002 -0.00002 2.05767 R17 2.69446 -0.00002 0.00002 -0.00009 -0.00007 2.69439 R18 1.81809 -0.00004 0.00000 -0.00007 -0.00008 1.81801 R19 2.45438 -0.00003 -0.00006 0.00002 -0.00004 2.45434 A1 1.88348 0.00000 0.00000 -0.00001 -0.00002 1.88346 A2 1.90159 0.00000 -0.00001 0.00001 0.00000 1.90159 A3 1.91412 0.00000 -0.00002 0.00004 0.00002 1.91414 A4 1.89689 0.00000 0.00001 -0.00001 0.00000 1.89688 A5 1.94072 0.00000 0.00001 -0.00001 0.00000 1.94072 A6 1.92612 0.00000 0.00000 -0.00001 -0.00001 1.92612 A7 1.90989 0.00000 -0.00001 0.00002 0.00000 1.90989 A8 2.01023 0.00000 -0.00003 0.00004 0.00001 2.01024 A9 1.82412 -0.00001 0.00000 -0.00003 -0.00003 1.82409 A10 1.88289 0.00000 -0.00003 0.00007 0.00004 1.88293 A11 1.88740 0.00000 0.00005 -0.00007 -0.00002 1.88738 A12 1.94593 0.00000 0.00003 -0.00003 -0.00001 1.94592 A13 1.91101 0.00000 -0.00001 0.00000 -0.00001 1.91101 A14 1.88408 0.00000 0.00001 -0.00002 -0.00001 1.88407 A15 2.01904 0.00000 0.00002 0.00000 0.00001 2.01905 A16 1.86581 0.00000 -0.00002 0.00001 -0.00001 1.86580 A17 1.89906 0.00000 0.00002 -0.00003 -0.00001 1.89906 A18 1.87875 0.00000 -0.00001 0.00003 0.00002 1.87877 A19 1.92721 0.00000 0.00003 0.00001 0.00004 1.92725 A20 1.97681 0.00001 -0.00001 0.00004 0.00003 1.97684 A21 1.94015 0.00000 0.00000 -0.00004 -0.00004 1.94011 A22 1.93352 0.00000 0.00003 0.00001 0.00004 1.93356 A23 1.77158 0.00000 0.00000 -0.00002 -0.00002 1.77156 A24 1.90394 -0.00001 -0.00005 -0.00001 -0.00005 1.90389 A25 1.92826 0.00001 0.00001 0.00005 0.00006 1.92832 A26 1.90921 -0.00001 0.00000 -0.00008 -0.00008 1.90913 A27 1.93273 0.00000 0.00000 0.00002 0.00002 1.93275 A28 1.89839 0.00000 -0.00001 0.00002 0.00001 1.89840 A29 1.90012 0.00000 0.00000 0.00000 -0.00001 1.90012 A30 1.89449 0.00000 0.00000 0.00000 0.00000 1.89448 A31 1.89396 0.00000 0.00000 0.00002 0.00002 1.89398 A32 1.76554 0.00000 -0.00001 0.00005 0.00004 1.76558 A33 1.96916 -0.00004 -0.00001 -0.00008 -0.00009 1.96907 D1 -1.17910 0.00000 0.00007 -0.00019 -0.00012 -1.17922 D2 0.94508 0.00000 0.00001 -0.00006 -0.00005 0.94503 D3 3.08621 0.00000 0.00002 -0.00010 -0.00008 3.08613 D4 3.02234 0.00000 0.00008 -0.00019 -0.00011 3.02223 D5 -1.13665 0.00000 0.00001 -0.00006 -0.00005 -1.13670 D6 1.00447 0.00000 0.00002 -0.00010 -0.00007 1.00439 D7 0.91593 0.00000 0.00005 -0.00016 -0.00010 0.91583 D8 3.04012 0.00000 -0.00001 -0.00003 -0.00004 3.04008 D9 -1.10194 0.00000 0.00000 -0.00007 -0.00007 -1.10201 D10 -1.09881 0.00000 0.00008 -0.00008 0.00000 -1.09881 D11 -3.12397 0.00000 0.00011 -0.00008 0.00002 -3.12394 D12 1.05402 0.00000 0.00010 -0.00011 -0.00001 1.05401 D13 1.03990 0.00000 0.00002 0.00003 0.00004 1.03994 D14 -0.98526 0.00000 0.00005 0.00002 0.00006 -0.98519 D15 -3.09046 0.00000 0.00005 -0.00001 0.00003 -3.09042 D16 3.10980 0.00000 0.00008 -0.00004 0.00004 3.10984 D17 1.08464 0.00000 0.00011 -0.00004 0.00006 1.08470 D18 -1.02056 0.00000 0.00011 -0.00007 0.00003 -1.02053 D19 3.00556 0.00000 -0.00004 -0.00022 -0.00027 3.00529 D20 0.97204 0.00000 -0.00005 -0.00020 -0.00024 0.97180 D21 -1.09516 -0.00001 -0.00006 -0.00021 -0.00028 -1.09544 D22 0.63453 0.00000 -0.00002 -0.00001 -0.00003 0.63450 D23 2.81448 0.00001 0.00003 0.00004 0.00008 2.81456 D24 -1.31779 0.00000 -0.00004 0.00004 0.00000 -1.31779 D25 2.79362 0.00000 -0.00001 -0.00003 -0.00004 2.79358 D26 -1.30962 0.00001 0.00005 0.00002 0.00007 -1.30955 D27 0.84130 0.00000 -0.00002 0.00002 -0.00001 0.84129 D28 -1.47355 0.00000 -0.00003 -0.00001 -0.00004 -1.47360 D29 0.70640 0.00001 0.00002 0.00004 0.00006 0.70646 D30 2.85731 0.00000 -0.00005 0.00003 -0.00002 2.85730 D31 0.96832 -0.00001 0.00001 -0.00024 -0.00023 0.96810 D32 -1.12099 0.00000 0.00002 -0.00024 -0.00022 -1.12121 D33 3.07495 0.00000 0.00002 -0.00020 -0.00018 3.07477 D34 -3.13832 0.00000 0.00007 -0.00019 -0.00012 -3.13844 D35 1.05556 0.00000 0.00007 -0.00019 -0.00012 1.05544 D36 -1.03169 0.00000 0.00007 -0.00015 -0.00007 -1.03177 D37 -1.20241 0.00000 0.00006 -0.00021 -0.00015 -1.20256 D38 2.99147 0.00000 0.00006 -0.00021 -0.00015 2.99132 D39 0.90421 0.00000 0.00006 -0.00017 -0.00011 0.90411 D40 -1.04702 0.00000 -0.00007 -0.00015 -0.00021 -1.04723 D41 -3.09649 0.00000 -0.00010 -0.00013 -0.00023 -3.09672 D42 1.14511 0.00000 -0.00012 -0.00013 -0.00024 1.14486 D43 -1.92093 0.00000 -0.00014 0.00040 0.00027 -1.92067 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000622 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-1.900304D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5173 -DE/DX = 0.0 ! ! R5 R(5,6) 1.095 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5258 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4274 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0911 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0895 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5188 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0896 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5141 -DE/DX = 0.0 ! ! R13 R(10,19) 1.469 -DE/DX = -0.0001 ! ! R14 R(12,13) 1.0893 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0892 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0889 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4258 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9621 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2988 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.9155 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.9528 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.6709 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6835 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.195 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3588 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4284 -DE/DX = 0.0 ! ! A8 A(2,5,7) 115.1775 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.5144 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.8816 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.1398 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.4936 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.493 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.9497 -DE/DX = 0.0 ! ! A15 A(5,7,10) 115.6822 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.9033 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.8084 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.6445 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.4211 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.2628 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.1627 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.7824 -DE/DX = 0.0 ! ! A23 A(11,10,19) 101.504 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.0879 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.481 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.3896 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.737 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.7699 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.869 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.546 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.5161 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.158 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.8246 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -67.5577 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 54.1494 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 176.8266 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 173.1674 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -65.1255 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 57.5517 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 52.4789 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 174.186 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -63.1368 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -62.957 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -178.9901 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 60.3909 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 59.5818 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -56.4512 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -177.0702 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 178.1784 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 62.1453 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -58.4737 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 172.2058 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 55.694 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -62.748 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 36.3557 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 161.2578 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -75.5039 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 160.0625 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -75.0355 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 48.2029 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -84.4283 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 40.4737 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 163.7121 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 55.4808 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -64.2278 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 176.1816 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -179.8125 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 60.4789 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -59.1118 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -68.893 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 171.3984 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 51.8077 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -59.9896 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -177.4161 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 65.6097 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -110.0614 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.264046 2.485588 0.591916 2 6 0 0.911664 1.954556 -0.104114 3 1 0 0.390354 1.880972 -1.056946 4 1 0 1.823351 2.531384 -0.249066 5 6 0 1.238900 0.580410 0.449690 6 1 0 1.866024 0.686799 1.340975 7 6 0 0.030861 -0.272372 0.825900 8 1 0 -0.523377 0.215654 1.629174 9 1 0 0.398090 -1.217975 1.223460 10 6 0 -0.928529 -0.591069 -0.307588 11 1 0 -0.381085 -0.745308 -1.237023 12 6 0 -1.830835 -1.770807 -0.013442 13 1 0 -2.377998 -1.610074 0.914628 14 1 0 -1.226974 -2.671619 0.087258 15 1 0 -2.544847 -1.921051 -0.821704 16 8 0 2.019570 -0.040227 -0.571486 17 8 0 2.528767 -1.272485 -0.066219 18 1 0 3.465470 -1.068030 0.013814 19 8 0 -1.756410 0.574473 -0.645172 20 8 0 -2.477251 0.986690 0.353501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088973 0.000000 3 H 1.760756 1.088608 0.000000 4 H 1.772225 1.088538 1.768950 0.000000 5 C 2.144824 1.517253 2.163664 2.153170 0.000000 6 H 2.522512 2.146227 3.058378 2.435681 1.094985 7 C 2.777673 2.569037 2.882922 3.497088 1.525821 8 H 2.616972 2.843837 3.289898 3.794407 2.151708 9 H 3.759414 3.477234 3.847568 4.272867 2.130697 10 C 3.420111 3.147684 2.900341 4.162449 2.577514 11 H 3.768276 3.200617 2.743154 4.070910 2.688286 12 C 4.782456 4.626862 4.399781 5.649552 3.894353 13 H 4.884566 4.956440 4.872195 6.013085 4.253979 14 H 5.392087 5.100185 4.964981 6.040599 4.097265 15 H 5.413563 5.242397 4.808963 6.263644 4.710678 16 O 3.288634 2.329174 2.565350 2.599161 1.427389 17 O 4.436803 3.609744 3.936831 3.873043 2.315845 18 H 4.817833 3.958769 4.393117 3.965027 2.804453 19 O 3.043845 3.052211 2.546585 4.098913 3.189144 20 O 3.133408 3.554001 3.318473 4.609159 3.739531 6 7 8 9 10 6 H 0.000000 7 C 2.133808 0.000000 8 H 2.452402 1.091145 0.000000 9 H 2.407655 1.089530 1.751855 0.000000 10 C 3.487152 1.518813 2.136819 2.120622 0.000000 11 H 3.707628 2.156159 3.026348 2.623834 1.089649 12 C 4.641232 2.532926 2.890270 2.608382 1.514087 13 H 4.844494 2.756795 2.698792 2.820600 2.152474 14 H 4.734703 2.807869 3.347969 2.458631 2.138612 15 H 5.561820 3.473760 3.828661 3.652107 2.155377 16 O 2.051743 2.441628 3.372679 2.690375 3.010708 17 O 2.501643 2.834720 3.795326 2.491190 3.532065 18 H 2.720112 3.617886 4.490894 3.300689 4.431480 19 O 4.132726 2.464861 2.611852 3.368461 1.468958 20 O 4.464199 2.845878 2.457531 3.726253 2.307574 11 12 13 14 15 11 H 0.000000 12 C 2.156519 0.000000 13 H 3.060243 1.089283 0.000000 14 H 2.485945 1.089152 1.770953 0.000000 15 H 2.497344 1.088886 1.771833 1.768150 0.000000 16 O 2.589059 4.258162 4.900160 4.230629 4.943077 17 O 3.180556 4.388307 5.015214 4.010825 5.170391 18 H 4.057675 5.342797 5.937289 4.959427 6.127776 19 O 1.995903 2.430013 2.755285 3.369551 2.623059 20 O 3.150158 2.855922 2.658551 3.875216 3.136978 16 17 18 19 20 16 O 0.000000 17 O 1.425846 0.000000 18 H 1.868042 0.962091 0.000000 19 O 3.826397 4.702040 5.513629 0.000000 20 O 4.704420 5.508198 6.297078 1.298801 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 0.235068 2.490534 0.583023 2 6 0 0.893664 1.962177 -0.104693 3 1 0 0.382095 1.880543 -1.062138 4 1 0 1.801895 2.545982 -0.243271 5 6 0 1.226945 0.592972 0.457675 6 1 0 1.844636 0.708048 1.354451 7 6 0 0.022460 -0.268331 0.825781 8 1 0 -0.543431 0.218215 1.621795 9 1 0 0.393681 -1.209291 1.230584 10 6 0 -0.923405 -0.599412 -0.315497 11 1 0 -0.365862 -0.752735 -1.239063 12 6 0 -1.818697 -1.785440 -0.025240 13 1 0 -2.376000 -1.625626 0.896937 14 1 0 -1.208401 -2.680808 0.084791 15 1 0 -2.523698 -1.944766 -0.839648 16 8 0 2.022425 -0.025152 -0.553548 17 8 0 2.536943 -1.251155 -0.038549 18 1 0 3.471118 -1.038620 0.049570 19 8 0 -1.757631 0.557889 -0.665586 20 8 0 -2.491349 0.968010 0.324536 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4294070 1.0866972 0.8416597 ********************************************************************** 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 -- -19.36851 -19.31943 -19.31766 -19.31755 -10.35384 Alpha occ. eigenvalues -- -10.35042 -10.29259 -10.28604 -10.28215 -1.30399 Alpha occ. eigenvalues -- -1.24335 -1.02958 -0.98496 -0.88834 -0.85264 Alpha occ. eigenvalues -- -0.80092 -0.71905 -0.68061 -0.63196 -0.62185 Alpha occ. eigenvalues -- -0.59975 -0.58516 -0.58007 -0.56040 -0.52357 Alpha occ. eigenvalues -- -0.51271 -0.49188 -0.48419 -0.48023 -0.47506 Alpha occ. eigenvalues -- -0.44705 -0.44239 -0.42660 -0.39628 -0.36661 Alpha occ. eigenvalues -- -0.36201 -0.35620 Alpha virt. eigenvalues -- 0.02651 0.03608 0.03921 0.04057 0.05477 Alpha virt. eigenvalues -- 0.05665 0.05790 0.06158 0.06805 0.07927 Alpha virt. eigenvalues -- 0.08329 0.09737 0.09921 0.10583 0.11284 Alpha virt. eigenvalues -- 0.11842 0.12082 0.12246 0.12966 0.13470 Alpha virt. eigenvalues -- 0.13697 0.14216 0.14741 0.15108 0.15394 Alpha virt. eigenvalues -- 0.15617 0.16053 0.16126 0.17336 0.18071 Alpha virt. eigenvalues -- 0.18269 0.18816 0.19372 0.19834 0.20369 Alpha virt. eigenvalues -- 0.21318 0.21640 0.22609 0.22905 0.23064 Alpha virt. eigenvalues -- 0.23394 0.24398 0.24684 0.25040 0.25638 Alpha virt. eigenvalues -- 0.25965 0.26365 0.27066 0.27532 0.28246 Alpha virt. eigenvalues -- 0.28679 0.29202 0.30030 0.30398 0.30892 Alpha virt. eigenvalues -- 0.30964 0.31884 0.32229 0.32398 0.33201 Alpha virt. eigenvalues -- 0.33786 0.33856 0.34330 0.35006 0.35607 Alpha virt. eigenvalues -- 0.36409 0.36945 0.37399 0.37491 0.37776 Alpha virt. eigenvalues -- 0.38510 0.38846 0.39283 0.40061 0.40476 Alpha virt. eigenvalues -- 0.41170 0.41446 0.42015 0.42249 0.42565 Alpha virt. eigenvalues -- 0.42779 0.43641 0.43747 0.44159 0.45277 Alpha virt. eigenvalues -- 0.45748 0.46379 0.46739 0.47009 0.47360 Alpha virt. eigenvalues -- 0.47740 0.48650 0.48854 0.49686 0.49880 Alpha virt. eigenvalues -- 0.50456 0.51243 0.51501 0.52614 0.52812 Alpha virt. eigenvalues -- 0.53575 0.53828 0.54473 0.54678 0.55567 Alpha virt. eigenvalues -- 0.56238 0.56767 0.57099 0.57549 0.58397 Alpha virt. eigenvalues -- 0.58941 0.59924 0.60948 0.61099 0.61651 Alpha virt. eigenvalues -- 0.62193 0.62376 0.62982 0.63932 0.64475 Alpha virt. eigenvalues -- 0.65833 0.66823 0.67561 0.68420 0.68859 Alpha virt. eigenvalues -- 0.69624 0.71648 0.72417 0.73159 0.73863 Alpha virt. eigenvalues -- 0.74627 0.75349 0.76043 0.76409 0.76793 Alpha virt. eigenvalues -- 0.77492 0.78011 0.78876 0.79437 0.79724 Alpha virt. eigenvalues -- 0.80561 0.81505 0.81977 0.82272 0.82819 Alpha virt. eigenvalues -- 0.83106 0.83594 0.84891 0.85532 0.86185 Alpha virt. eigenvalues -- 0.86571 0.87239 0.88213 0.88850 0.89373 Alpha virt. eigenvalues -- 0.89941 0.90246 0.91411 0.91820 0.92923 Alpha virt. eigenvalues -- 0.93164 0.94140 0.94352 0.94993 0.95088 Alpha virt. eigenvalues -- 0.96542 0.97193 0.97568 0.98080 0.98771 Alpha virt. eigenvalues -- 0.98898 0.99323 0.99967 1.00878 1.01235 Alpha virt. eigenvalues -- 1.01900 1.02825 1.02971 1.03550 1.03775 Alpha virt. eigenvalues -- 1.05088 1.05270 1.05963 1.06876 1.08073 Alpha virt. eigenvalues -- 1.08584 1.09858 1.10670 1.10898 1.10999 Alpha virt. eigenvalues -- 1.12696 1.13863 1.14528 1.14749 1.15463 Alpha virt. eigenvalues -- 1.15938 1.16393 1.17505 1.17607 1.17869 Alpha virt. eigenvalues -- 1.18459 1.20243 1.20699 1.21273 1.22035 Alpha virt. eigenvalues -- 1.22562 1.23517 1.24510 1.25635 1.26788 Alpha virt. eigenvalues -- 1.27509 1.27779 1.28163 1.29056 1.30165 Alpha virt. eigenvalues -- 1.30697 1.31871 1.32722 1.33927 1.34492 Alpha virt. eigenvalues -- 1.35562 1.36404 1.37051 1.37887 1.39544 Alpha virt. eigenvalues -- 1.39667 1.40741 1.41220 1.42420 1.43194 Alpha virt. eigenvalues -- 1.44177 1.44618 1.45640 1.46087 1.47191 Alpha virt. eigenvalues -- 1.48594 1.49021 1.49243 1.50331 1.50885 Alpha virt. eigenvalues -- 1.51319 1.52257 1.53252 1.53805 1.54900 Alpha virt. eigenvalues -- 1.55443 1.55665 1.56473 1.56991 1.57128 Alpha virt. eigenvalues -- 1.58094 1.58758 1.60112 1.60561 1.61532 Alpha virt. eigenvalues -- 1.62850 1.62893 1.63840 1.65029 1.65697 Alpha virt. eigenvalues -- 1.66618 1.67766 1.68132 1.68946 1.69566 Alpha virt. eigenvalues -- 1.70129 1.71067 1.72087 1.72223 1.73079 Alpha virt. eigenvalues -- 1.73689 1.74670 1.76541 1.77230 1.77985 Alpha virt. eigenvalues -- 1.78935 1.79132 1.80536 1.80939 1.82010 Alpha virt. eigenvalues -- 1.83413 1.83713 1.84281 1.84959 1.85983 Alpha virt. eigenvalues -- 1.87261 1.87393 1.88169 1.89473 1.90293 Alpha virt. eigenvalues -- 1.90582 1.90923 1.93254 1.94234 1.94757 Alpha virt. eigenvalues -- 1.95822 1.97153 1.97965 1.99217 1.99617 Alpha virt. eigenvalues -- 2.00430 2.01598 2.02524 2.05389 2.06726 Alpha virt. eigenvalues -- 2.07203 2.08143 2.08549 2.09779 2.09810 Alpha virt. eigenvalues -- 2.11288 2.12233 2.13798 2.14427 2.14753 Alpha virt. eigenvalues -- 2.16432 2.17639 2.18078 2.18615 2.20472 Alpha virt. eigenvalues -- 2.22015 2.22972 2.23346 2.23772 2.25949 Alpha virt. eigenvalues -- 2.27271 2.27797 2.28738 2.30225 2.31349 Alpha virt. eigenvalues -- 2.31577 2.33708 2.34309 2.35734 2.36609 Alpha virt. eigenvalues -- 2.37556 2.38262 2.38786 2.41223 2.41862 Alpha virt. eigenvalues -- 2.43301 2.43922 2.45401 2.47454 2.49716 Alpha virt. eigenvalues -- 2.52287 2.53255 2.53577 2.55411 2.57826 Alpha virt. eigenvalues -- 2.58861 2.59267 2.62393 2.63947 2.65217 Alpha virt. eigenvalues -- 2.67335 2.67685 2.68478 2.69709 2.71821 Alpha virt. eigenvalues -- 2.75414 2.76458 2.78150 2.79666 2.80306 Alpha virt. eigenvalues -- 2.82178 2.84034 2.85472 2.86967 2.89297 Alpha virt. eigenvalues -- 2.91355 2.93990 2.95465 2.98076 2.99752 Alpha virt. eigenvalues -- 3.01461 3.03042 3.03762 3.08477 3.08799 Alpha virt. eigenvalues -- 3.10516 3.15900 3.17150 3.19346 3.19961 Alpha virt. eigenvalues -- 3.21952 3.24192 3.26362 3.26550 3.27019 Alpha virt. eigenvalues -- 3.29156 3.31641 3.32640 3.33143 3.36105 Alpha virt. eigenvalues -- 3.38330 3.39451 3.41704 3.43641 3.44839 Alpha virt. eigenvalues -- 3.45556 3.46315 3.47217 3.49404 3.50351 Alpha virt. eigenvalues -- 3.50741 3.52214 3.52936 3.54958 3.56405 Alpha virt. eigenvalues -- 3.56763 3.58196 3.60528 3.61564 3.62859 Alpha virt. eigenvalues -- 3.63828 3.65687 3.66294 3.67864 3.69441 Alpha virt. eigenvalues -- 3.70516 3.71613 3.72079 3.73477 3.74680 Alpha virt. eigenvalues -- 3.75438 3.76838 3.77242 3.78664 3.79281 Alpha virt. eigenvalues -- 3.81864 3.82412 3.83438 3.86071 3.88898 Alpha virt. eigenvalues -- 3.90169 3.90934 3.92642 3.93699 3.95728 Alpha virt. eigenvalues -- 3.96982 3.97853 3.98921 3.99691 4.01449 Alpha virt. eigenvalues -- 4.02370 4.03303 4.04938 4.06221 4.07152 Alpha virt. eigenvalues -- 4.07528 4.09003 4.09435 4.09829 4.12003 Alpha virt. eigenvalues -- 4.13997 4.15511 4.15677 4.17410 4.18368 Alpha virt. eigenvalues -- 4.19509 4.22059 4.23057 4.23166 4.26737 Alpha virt. eigenvalues -- 4.27667 4.30771 4.32825 4.34374 4.35209 Alpha virt. eigenvalues -- 4.37960 4.39134 4.40907 4.41334 4.42915 Alpha virt. eigenvalues -- 4.44941 4.45507 4.48242 4.49450 4.50918 Alpha virt. eigenvalues -- 4.51521 4.53815 4.55084 4.56147 4.57774 Alpha virt. eigenvalues -- 4.59419 4.60307 4.61817 4.63058 4.64311 Alpha virt. eigenvalues -- 4.64604 4.66539 4.68654 4.71032 4.72113 Alpha virt. eigenvalues -- 4.72812 4.74398 4.76393 4.78208 4.79577 Alpha virt. eigenvalues -- 4.82547 4.84861 4.86260 4.87662 4.88695 Alpha virt. eigenvalues -- 4.90821 4.94319 4.95785 4.98464 4.99591 Alpha virt. eigenvalues -- 5.00077 5.01988 5.03267 5.03578 5.04699 Alpha virt. eigenvalues -- 5.06409 5.09718 5.11113 5.12013 5.13054 Alpha virt. eigenvalues -- 5.13845 5.16161 5.17726 5.18795 5.21501 Alpha virt. eigenvalues -- 5.22353 5.23138 5.24098 5.26396 5.27495 Alpha virt. eigenvalues -- 5.29243 5.30716 5.33385 5.34366 5.36776 Alpha virt. eigenvalues -- 5.38921 5.39809 5.41933 5.46967 5.48707 Alpha virt. eigenvalues -- 5.52467 5.54255 5.55720 5.57685 5.60469 Alpha virt. eigenvalues -- 5.62231 5.65465 5.69777 5.71863 5.73115 Alpha virt. eigenvalues -- 5.76135 5.81871 5.83929 5.86089 5.89183 Alpha virt. eigenvalues -- 5.91849 5.92002 5.95999 5.97758 5.98696 Alpha virt. eigenvalues -- 5.99383 6.02563 6.05524 6.09566 6.12413 Alpha virt. eigenvalues -- 6.16208 6.22247 6.26880 6.28483 6.29360 Alpha virt. eigenvalues -- 6.29921 6.32649 6.35940 6.41131 6.43906 Alpha virt. eigenvalues -- 6.46376 6.49244 6.50126 6.53379 6.55045 Alpha virt. eigenvalues -- 6.57173 6.59567 6.62022 6.64288 6.66773 Alpha virt. eigenvalues -- 6.69152 6.71850 6.73852 6.76427 6.76891 Alpha virt. eigenvalues -- 6.80460 6.81973 6.84160 6.89134 6.91081 Alpha virt. eigenvalues -- 6.93744 6.97224 6.97620 7.00175 7.01779 Alpha virt. eigenvalues -- 7.04116 7.10033 7.11437 7.17070 7.18137 Alpha virt. eigenvalues -- 7.21413 7.25792 7.26101 7.29311 7.33538 Alpha virt. eigenvalues -- 7.38286 7.47766 7.49803 7.61124 7.72143 Alpha virt. eigenvalues -- 7.78650 7.82683 7.98477 8.21048 8.30351 Alpha virt. eigenvalues -- 8.36684 13.51938 15.03954 15.40594 15.69947 Alpha virt. eigenvalues -- 17.46951 17.68404 17.94379 18.46834 19.19582 Beta occ. eigenvalues -- -19.35936 -19.31942 -19.31766 -19.30097 -10.35418 Beta occ. eigenvalues -- -10.35044 -10.29238 -10.28580 -10.28213 -1.27538 Beta occ. eigenvalues -- -1.24333 -1.02934 -0.95957 -0.87806 -0.84684 Beta occ. eigenvalues -- -0.80018 -0.71424 -0.67480 -0.62942 -0.61700 Beta occ. eigenvalues -- -0.58541 -0.57865 -0.55697 -0.53980 -0.52161 Beta occ. eigenvalues -- -0.50252 -0.48680 -0.48293 -0.47723 -0.46264 Beta occ. eigenvalues -- -0.44440 -0.43516 -0.41838 -0.39571 -0.36295 Beta occ. eigenvalues -- -0.34397 Beta virt. eigenvalues -- -0.02824 0.02656 0.03634 0.03929 0.04085 Beta virt. eigenvalues -- 0.05481 0.05679 0.05830 0.06223 0.06799 Beta virt. eigenvalues -- 0.07937 0.08359 0.09745 0.09929 0.10600 Beta virt. eigenvalues -- 0.11366 0.11960 0.12096 0.12259 0.13000 Beta virt. eigenvalues -- 0.13482 0.13724 0.14341 0.14763 0.15174 Beta virt. eigenvalues -- 0.15442 0.15660 0.16094 0.16158 0.17519 Beta virt. eigenvalues -- 0.18088 0.18300 0.19018 0.19445 0.19846 Beta virt. eigenvalues -- 0.20426 0.21368 0.21716 0.22659 0.22993 Beta virt. eigenvalues -- 0.23193 0.23488 0.24616 0.24944 0.25382 Beta virt. eigenvalues -- 0.25656 0.26037 0.26433 0.27127 0.27684 Beta virt. eigenvalues -- 0.28364 0.28887 0.29539 0.30062 0.30580 Beta virt. eigenvalues -- 0.30966 0.31008 0.31968 0.32237 0.32510 Beta virt. eigenvalues -- 0.33215 0.33791 0.33918 0.34329 0.35030 Beta virt. eigenvalues -- 0.35643 0.36438 0.36938 0.37432 0.37516 Beta virt. eigenvalues -- 0.37805 0.38544 0.38940 0.39323 0.40056 Beta virt. eigenvalues -- 0.40535 0.41242 0.41495 0.42049 0.42265 Beta virt. eigenvalues -- 0.42576 0.42797 0.43672 0.43768 0.44211 Beta virt. eigenvalues -- 0.45306 0.45776 0.46405 0.46754 0.47034 Beta virt. eigenvalues -- 0.47408 0.47756 0.48710 0.48860 0.49696 Beta virt. eigenvalues -- 0.49887 0.50489 0.51273 0.51512 0.52639 Beta virt. eigenvalues -- 0.52835 0.53643 0.53851 0.54611 0.54690 Beta virt. eigenvalues -- 0.55621 0.56280 0.56798 0.57148 0.57570 Beta virt. eigenvalues -- 0.58423 0.58975 0.59998 0.60985 0.61133 Beta virt. eigenvalues -- 0.61670 0.62211 0.62410 0.63043 0.64006 Beta virt. eigenvalues -- 0.64509 0.65876 0.66832 0.67563 0.68519 Beta virt. eigenvalues -- 0.69014 0.69713 0.71735 0.72459 0.73188 Beta virt. eigenvalues -- 0.73941 0.74794 0.75400 0.76155 0.76466 Beta virt. eigenvalues -- 0.76901 0.77727 0.78073 0.78906 0.79491 Beta virt. eigenvalues -- 0.79775 0.80617 0.81556 0.82005 0.82395 Beta virt. eigenvalues -- 0.82915 0.83129 0.83823 0.84972 0.85621 Beta virt. eigenvalues -- 0.86211 0.86635 0.87279 0.88225 0.89007 Beta virt. eigenvalues -- 0.89474 0.90016 0.90394 0.91532 0.91884 Beta virt. eigenvalues -- 0.92951 0.93315 0.94197 0.94453 0.95044 Beta virt. eigenvalues -- 0.95176 0.96542 0.97328 0.97668 0.98258 Beta virt. eigenvalues -- 0.98901 0.98955 0.99386 1.00097 1.00909 Beta virt. eigenvalues -- 1.01282 1.01949 1.02900 1.02991 1.03581 Beta virt. eigenvalues -- 1.03903 1.05138 1.05322 1.06137 1.06945 Beta virt. eigenvalues -- 1.08087 1.08645 1.09989 1.10681 1.10949 Beta virt. eigenvalues -- 1.11028 1.12736 1.13896 1.14564 1.14784 Beta virt. eigenvalues -- 1.15495 1.15984 1.16483 1.17525 1.17678 Beta virt. eigenvalues -- 1.17922 1.18487 1.20262 1.20729 1.21327 Beta virt. eigenvalues -- 1.22127 1.22622 1.23596 1.24655 1.25643 Beta virt. eigenvalues -- 1.26803 1.27559 1.27884 1.28184 1.29079 Beta virt. eigenvalues -- 1.30264 1.30765 1.31946 1.32728 1.34004 Beta virt. eigenvalues -- 1.34556 1.35669 1.36429 1.37081 1.37953 Beta virt. eigenvalues -- 1.39561 1.39734 1.40808 1.41561 1.42512 Beta virt. eigenvalues -- 1.43300 1.44280 1.44683 1.45684 1.46160 Beta virt. eigenvalues -- 1.47379 1.48698 1.49068 1.49268 1.50404 Beta virt. eigenvalues -- 1.50964 1.51407 1.52341 1.53320 1.53889 Beta virt. eigenvalues -- 1.55025 1.55563 1.55714 1.56561 1.57073 Beta virt. eigenvalues -- 1.57185 1.58136 1.58803 1.60155 1.60611 Beta virt. eigenvalues -- 1.61595 1.62877 1.62971 1.63881 1.65075 Beta virt. eigenvalues -- 1.65760 1.66679 1.67916 1.68242 1.69072 Beta virt. eigenvalues -- 1.69651 1.70164 1.71133 1.72152 1.72386 Beta virt. eigenvalues -- 1.73178 1.73722 1.74725 1.76603 1.77399 Beta virt. eigenvalues -- 1.78085 1.78960 1.79182 1.80605 1.81171 Beta virt. eigenvalues -- 1.82104 1.83543 1.83780 1.84390 1.84992 Beta virt. eigenvalues -- 1.86072 1.87385 1.87490 1.88294 1.89604 Beta virt. eigenvalues -- 1.90373 1.90789 1.91017 1.93322 1.94291 Beta virt. eigenvalues -- 1.94864 1.96009 1.97279 1.98091 1.99285 Beta virt. eigenvalues -- 1.99914 2.00526 2.01735 2.02811 2.05478 Beta virt. eigenvalues -- 2.06828 2.07395 2.08298 2.08856 2.09924 Beta virt. eigenvalues -- 2.09962 2.11439 2.12343 2.14054 2.14861 Beta virt. eigenvalues -- 2.15079 2.16848 2.17833 2.18315 2.18757 Beta virt. eigenvalues -- 2.20878 2.22334 2.23167 2.23787 2.24126 Beta virt. eigenvalues -- 2.26206 2.27445 2.28201 2.29009 2.30591 Beta virt. eigenvalues -- 2.31701 2.32110 2.33971 2.34641 2.36224 Beta virt. eigenvalues -- 2.36969 2.37840 2.38465 2.39399 2.41314 Beta virt. eigenvalues -- 2.42238 2.43599 2.44242 2.45637 2.47586 Beta virt. eigenvalues -- 2.49881 2.52521 2.53709 2.53770 2.55588 Beta virt. eigenvalues -- 2.58096 2.58980 2.59494 2.62897 2.64144 Beta virt. eigenvalues -- 2.65474 2.67733 2.67921 2.68664 2.69918 Beta virt. eigenvalues -- 2.72120 2.75611 2.76798 2.78407 2.79800 Beta virt. eigenvalues -- 2.80516 2.82376 2.84269 2.85662 2.87059 Beta virt. eigenvalues -- 2.89448 2.91565 2.94479 2.95704 2.98300 Beta virt. eigenvalues -- 3.00004 3.01799 3.03277 3.04062 3.08818 Beta virt. eigenvalues -- 3.08894 3.10820 3.16146 3.17269 3.19413 Beta virt. eigenvalues -- 3.20154 3.21995 3.24449 3.26472 3.26927 Beta virt. eigenvalues -- 3.27252 3.29286 3.31909 3.32993 3.33490 Beta virt. eigenvalues -- 3.36412 3.38504 3.39545 3.41932 3.43805 Beta virt. eigenvalues -- 3.44912 3.45604 3.46498 3.47304 3.49717 Beta virt. eigenvalues -- 3.50419 3.50802 3.52284 3.53044 3.55050 Beta virt. eigenvalues -- 3.56468 3.56856 3.58302 3.60626 3.61619 Beta virt. eigenvalues -- 3.62969 3.63948 3.65820 3.66348 3.67961 Beta virt. eigenvalues -- 3.69515 3.70603 3.71670 3.72162 3.73605 Beta virt. eigenvalues -- 3.74767 3.75580 3.76891 3.77281 3.78707 Beta virt. eigenvalues -- 3.79338 3.81897 3.82473 3.83518 3.86088 Beta virt. eigenvalues -- 3.88927 3.90267 3.90960 3.92669 3.93728 Beta virt. eigenvalues -- 3.95862 3.97029 3.97915 3.98991 3.99752 Beta virt. eigenvalues -- 4.01518 4.02415 4.03404 4.05042 4.06255 Beta virt. eigenvalues -- 4.07189 4.07575 4.09057 4.09472 4.09933 Beta virt. eigenvalues -- 4.12110 4.14058 4.15534 4.15736 4.17454 Beta virt. eigenvalues -- 4.18482 4.19538 4.22086 4.23091 4.23250 Beta virt. eigenvalues -- 4.26832 4.27753 4.30803 4.33134 4.34504 Beta virt. eigenvalues -- 4.35327 4.38328 4.39703 4.41136 4.41511 Beta virt. eigenvalues -- 4.43022 4.45144 4.45660 4.48341 4.49523 Beta virt. eigenvalues -- 4.50969 4.51634 4.54087 4.55192 4.56616 Beta virt. eigenvalues -- 4.58622 4.59885 4.60820 4.61993 4.63650 Beta virt. eigenvalues -- 4.64391 4.64783 4.66958 4.68844 4.71141 Beta virt. eigenvalues -- 4.72750 4.72851 4.74552 4.76791 4.78269 Beta virt. eigenvalues -- 4.79709 4.82738 4.84979 4.86853 4.87878 Beta virt. eigenvalues -- 4.89226 4.90904 4.94538 4.95812 4.98628 Beta virt. eigenvalues -- 4.99670 5.00291 5.02070 5.03411 5.03668 Beta virt. eigenvalues -- 5.04721 5.06502 5.09802 5.11139 5.12166 Beta virt. eigenvalues -- 5.13322 5.13887 5.16254 5.17765 5.18822 Beta virt. eigenvalues -- 5.21555 5.22428 5.23186 5.24170 5.26438 Beta virt. eigenvalues -- 5.27575 5.29303 5.30737 5.33437 5.34439 Beta virt. eigenvalues -- 5.36820 5.38979 5.39922 5.41964 5.47051 Beta virt. eigenvalues -- 5.48784 5.52524 5.54336 5.55744 5.57718 Beta virt. eigenvalues -- 5.60512 5.62271 5.65522 5.69878 5.72026 Beta virt. eigenvalues -- 5.73416 5.76475 5.81948 5.84246 5.86241 Beta virt. eigenvalues -- 5.89275 5.91936 5.92098 5.96494 5.98205 Beta virt. eigenvalues -- 5.99443 6.00539 6.03195 6.06236 6.09721 Beta virt. eigenvalues -- 6.12972 6.16284 6.23329 6.27234 6.30394 Beta virt. eigenvalues -- 6.30521 6.31412 6.35471 6.37175 6.41937 Beta virt. eigenvalues -- 6.44199 6.46743 6.50203 6.50343 6.54245 Beta virt. eigenvalues -- 6.56381 6.57553 6.60784 6.62641 6.64658 Beta virt. eigenvalues -- 6.68570 6.69728 6.73560 6.75556 6.76603 Beta virt. eigenvalues -- 6.77152 6.80771 6.87280 6.89011 6.89628 Beta virt. eigenvalues -- 6.91668 6.94649 6.97613 6.99047 7.01791 Beta virt. eigenvalues -- 7.02966 7.06135 7.10140 7.11477 7.19629 Beta virt. eigenvalues -- 7.20783 7.22207 7.26058 7.27100 7.31382 Beta virt. eigenvalues -- 7.34249 7.39682 7.49385 7.51371 7.61150 Beta virt. eigenvalues -- 7.72153 7.79705 7.82737 7.99824 8.21055 Beta virt. eigenvalues -- 8.31375 8.36720 13.54744 15.03959 15.40805 Beta virt. eigenvalues -- 15.71040 17.46956 17.68416 17.94383 18.46875 Beta virt. eigenvalues -- 19.19627 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.339346 0.367812 -0.006965 -0.005902 0.010207 0.003607 2 C 0.367812 6.064698 0.346336 0.495051 -0.194017 -0.164153 3 H -0.006965 0.346336 0.405490 -0.011627 -0.000269 -0.010763 4 H -0.005902 0.495051 -0.011627 0.433423 -0.075696 -0.034591 5 C 0.010207 -0.194017 -0.000269 -0.075696 5.688413 0.436350 6 H 0.003607 -0.164153 -0.010763 -0.034591 0.436350 0.629557 7 C 0.015274 0.052295 -0.057375 0.002155 -0.130351 -0.103982 8 H -0.017530 0.026997 0.013614 0.007505 0.030272 -0.045942 9 H 0.009127 0.017953 -0.001455 -0.002087 -0.147198 -0.033521 10 C -0.005913 -0.030200 0.017695 -0.010242 0.165251 0.044950 11 H -0.001654 -0.007513 0.001026 -0.002997 0.027131 0.009425 12 C 0.001301 0.002499 0.000987 0.001584 -0.045038 -0.002551 13 H -0.000073 0.000703 -0.000007 0.000018 0.001726 0.000596 14 H -0.000274 0.000380 0.000222 0.000287 0.005435 -0.001072 15 H 0.000396 0.000622 -0.000037 -0.000007 -0.007165 -0.000081 16 O -0.009448 0.081051 0.026714 0.021040 -0.093746 -0.156433 17 O 0.000634 0.005130 -0.002301 0.000477 -0.085030 0.007266 18 H 0.000193 -0.006306 -0.001436 -0.000239 0.002950 0.016362 19 O 0.002606 0.001159 -0.015913 0.001330 -0.017160 -0.000226 20 O 0.003916 0.005872 0.000084 0.002098 -0.007071 -0.002359 7 8 9 10 11 12 1 H 0.015274 -0.017530 0.009127 -0.005913 -0.001654 0.001301 2 C 0.052295 0.026997 0.017953 -0.030200 -0.007513 0.002499 3 H -0.057375 0.013614 -0.001455 0.017695 0.001026 0.000987 4 H 0.002155 0.007505 -0.002087 -0.010242 -0.002997 0.001584 5 C -0.130351 0.030272 -0.147198 0.165251 0.027131 -0.045038 6 H -0.103982 -0.045942 -0.033521 0.044950 0.009425 -0.002551 7 C 6.160780 0.160664 0.514859 -0.279726 -0.055112 0.084462 8 H 0.160664 0.644280 -0.151449 -0.001667 0.013061 -0.036804 9 H 0.514859 -0.151449 0.728010 -0.110691 -0.014508 -0.000119 10 C -0.279726 -0.001667 -0.110691 6.014911 0.261749 -0.343624 11 H -0.055112 0.013061 -0.014508 0.261749 0.598412 -0.190652 12 C 0.084462 -0.036804 -0.000119 -0.343624 -0.190652 6.435065 13 H -0.023637 -0.010749 -0.010301 -0.023186 -0.003315 0.398046 14 H -0.004157 0.007489 -0.015073 -0.025744 -0.007768 0.420176 15 H 0.003948 -0.006533 0.009013 -0.042048 -0.037925 0.464438 16 O 0.067437 -0.010069 0.024044 -0.006368 -0.038189 0.014417 17 O -0.024784 0.029128 -0.068553 0.018679 0.002818 -0.000971 18 H 0.012076 -0.002306 0.005880 -0.002613 -0.000077 -0.000663 19 O 0.077110 -0.009392 -0.003108 -0.242819 0.033852 0.052560 20 O -0.002074 -0.017785 0.017251 -0.093768 0.001305 -0.002172 13 14 15 16 17 18 1 H -0.000073 -0.000274 0.000396 -0.009448 0.000634 0.000193 2 C 0.000703 0.000380 0.000622 0.081051 0.005130 -0.006306 3 H -0.000007 0.000222 -0.000037 0.026714 -0.002301 -0.001436 4 H 0.000018 0.000287 -0.000007 0.021040 0.000477 -0.000239 5 C 0.001726 0.005435 -0.007165 -0.093746 -0.085030 0.002950 6 H 0.000596 -0.001072 -0.000081 -0.156433 0.007266 0.016362 7 C -0.023637 -0.004157 0.003948 0.067437 -0.024784 0.012076 8 H -0.010749 0.007489 -0.006533 -0.010069 0.029128 -0.002306 9 H -0.010301 -0.015073 0.009013 0.024044 -0.068553 0.005880 10 C -0.023186 -0.025744 -0.042048 -0.006368 0.018679 -0.002613 11 H -0.003315 -0.007768 -0.037925 -0.038189 0.002818 -0.000077 12 C 0.398046 0.420176 0.464438 0.014417 -0.000971 -0.000663 13 H 0.391628 -0.009506 -0.007033 -0.000514 -0.000105 -0.000057 14 H -0.009506 0.352345 0.003540 0.000008 0.005281 -0.000440 15 H -0.007033 0.003540 0.383653 0.001827 -0.000375 -0.000038 16 O -0.000514 0.000008 0.001827 8.754664 -0.182216 0.010281 17 O -0.000105 0.005281 -0.000375 -0.182216 8.442109 0.139476 18 H -0.000057 -0.000440 -0.000038 0.010281 0.139476 0.693456 19 O 0.009289 -0.005068 -0.008430 0.001328 -0.001908 0.000063 20 O 0.024359 -0.004122 -0.000650 0.001383 -0.000218 0.000034 19 20 1 H 0.002606 0.003916 2 C 0.001159 0.005872 3 H -0.015913 0.000084 4 H 0.001330 0.002098 5 C -0.017160 -0.007071 6 H -0.000226 -0.002359 7 C 0.077110 -0.002074 8 H -0.009392 -0.017785 9 H -0.003108 0.017251 10 C -0.242819 -0.093768 11 H 0.033852 0.001305 12 C 0.052560 -0.002172 13 H 0.009289 0.024359 14 H -0.005068 -0.004122 15 H -0.008430 -0.000650 16 O 0.001328 0.001383 17 O -0.001908 -0.000218 18 H 0.000063 0.000034 19 O 8.662019 -0.289705 20 O -0.289705 8.777342 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.002421 -0.001739 0.000982 -0.002681 0.000711 0.000977 2 C -0.001739 0.017342 -0.001687 0.001203 -0.009438 -0.003197 3 H 0.000982 -0.001687 0.000448 -0.000133 0.001332 -0.000056 4 H -0.002681 0.001203 -0.000133 0.005525 -0.002508 -0.001315 5 C 0.000711 -0.009438 0.001332 -0.002508 0.015299 0.006575 6 H 0.000977 -0.003197 -0.000056 -0.001315 0.006575 0.001051 7 C -0.000641 0.008053 0.000408 -0.000176 -0.018123 0.000693 8 H 0.000061 -0.001944 -0.000662 -0.001137 0.008401 0.002402 9 H -0.000619 0.003836 0.000319 0.001167 -0.012728 -0.004404 10 C 0.002078 -0.004165 0.000591 0.000670 0.002491 -0.001969 11 H 0.000745 -0.003273 -0.001731 -0.000628 0.005941 0.000379 12 C -0.000280 0.000029 0.000324 0.000259 0.001492 -0.000131 13 H -0.000039 -0.000395 0.000082 0.000000 0.001282 0.000056 14 H 0.000030 0.000340 -0.000065 0.000036 -0.001126 -0.000040 15 H -0.000076 0.000007 0.000093 0.000036 0.000186 0.000024 16 O -0.000232 0.000936 0.000190 0.000512 -0.001610 -0.001204 17 O 0.000105 -0.000438 0.000005 -0.000224 0.001087 0.000197 18 H 0.000002 0.000112 -0.000020 0.000020 -0.000444 0.000054 19 O -0.001436 -0.001957 -0.002794 -0.001740 0.003844 0.000981 20 O -0.000298 0.004591 0.001829 0.001187 -0.006447 -0.000457 7 8 9 10 11 12 1 H -0.000641 0.000061 -0.000619 0.002078 0.000745 -0.000280 2 C 0.008053 -0.001944 0.003836 -0.004165 -0.003273 0.000029 3 H 0.000408 -0.000662 0.000319 0.000591 -0.001731 0.000324 4 H -0.000176 -0.001137 0.001167 0.000670 -0.000628 0.000259 5 C -0.018123 0.008401 -0.012728 0.002491 0.005941 0.001492 6 H 0.000693 0.002402 -0.004404 -0.001969 0.000379 -0.000131 7 C 0.047459 0.000412 -0.017754 0.008911 0.001562 -0.003534 8 H 0.000412 0.020256 -0.025901 -0.011500 0.007812 -0.004364 9 H -0.017754 -0.025901 0.047051 0.011547 -0.012862 0.011251 10 C 0.008911 -0.011500 0.011547 -0.028680 -0.018641 0.002201 11 H 0.001562 0.007812 -0.012862 -0.018641 0.038347 -0.017001 12 C -0.003534 -0.004364 0.011251 0.002201 -0.017001 0.026842 13 H -0.001024 -0.001106 0.002453 0.009519 -0.001409 -0.004854 14 H 0.001960 0.001891 -0.005252 -0.000162 0.006327 -0.003526 15 H -0.001971 -0.001528 0.002384 -0.005753 -0.007958 0.009708 16 O -0.000016 -0.000959 0.002012 0.000969 -0.001449 0.000839 17 O 0.000416 0.000351 -0.000563 -0.000789 0.000292 -0.000371 18 H 0.000001 -0.000003 0.000009 0.000077 0.000097 0.000017 19 O -0.010512 0.009913 -0.006929 0.002014 0.002305 -0.000959 20 O 0.000198 -0.008451 0.003303 0.025326 0.004078 -0.013450 13 14 15 16 17 18 1 H -0.000039 0.000030 -0.000076 -0.000232 0.000105 0.000002 2 C -0.000395 0.000340 0.000007 0.000936 -0.000438 0.000112 3 H 0.000082 -0.000065 0.000093 0.000190 0.000005 -0.000020 4 H 0.000000 0.000036 0.000036 0.000512 -0.000224 0.000020 5 C 0.001282 -0.001126 0.000186 -0.001610 0.001087 -0.000444 6 H 0.000056 -0.000040 0.000024 -0.001204 0.000197 0.000054 7 C -0.001024 0.001960 -0.001971 -0.000016 0.000416 0.000001 8 H -0.001106 0.001891 -0.001528 -0.000959 0.000351 -0.000003 9 H 0.002453 -0.005252 0.002384 0.002012 -0.000563 0.000009 10 C 0.009519 -0.000162 -0.005753 0.000969 -0.000789 0.000077 11 H -0.001409 0.006327 -0.007958 -0.001449 0.000292 0.000097 12 C -0.004854 -0.003526 0.009708 0.000839 -0.000371 0.000017 13 H -0.006683 0.003105 0.000303 0.000124 -0.000063 0.000005 14 H 0.003105 0.000401 -0.005194 -0.000225 0.000177 -0.000016 15 H 0.000303 -0.005194 0.009650 0.000173 -0.000086 -0.000001 16 O 0.000124 -0.000225 0.000173 0.000911 -0.000107 0.000037 17 O -0.000063 0.000177 -0.000086 -0.000107 -0.000433 0.000305 18 H 0.000005 -0.000016 -0.000001 0.000037 0.000305 -0.000214 19 O -0.002799 -0.001151 0.007514 -0.001084 0.000265 -0.000013 20 O -0.002082 0.002386 -0.006956 0.000346 -0.000019 -0.000009 19 20 1 H -0.001436 -0.000298 2 C -0.001957 0.004591 3 H -0.002794 0.001829 4 H -0.001740 0.001187 5 C 0.003844 -0.006447 6 H 0.000981 -0.000457 7 C -0.010512 0.000198 8 H 0.009913 -0.008451 9 H -0.006929 0.003303 10 C 0.002014 0.025326 11 H 0.002305 0.004078 12 C -0.000959 -0.013450 13 H -0.002799 -0.002082 14 H -0.001151 0.002386 15 H 0.007514 -0.006956 16 O -0.001084 0.000346 17 O 0.000265 -0.000019 18 H -0.000013 -0.000009 19 O 0.475585 -0.173466 20 O -0.173466 0.863048 Mulliken charges and spin densities: 1 2 1 H 0.293339 -0.004770 2 C -1.066369 0.008215 3 H 0.295980 -0.000545 4 H 0.178423 0.000074 5 C 0.435005 -0.003783 6 H 0.407561 0.000615 7 C -0.469864 0.016321 8 H 0.377218 -0.006056 9 H 0.231926 -0.001680 10 C 0.695374 -0.005266 11 H 0.410931 0.002932 12 C -1.252940 0.004492 13 H 0.262120 -0.003525 14 H 0.278061 -0.000105 15 H 0.242882 0.000556 16 O -0.507209 0.000164 17 O -0.284536 0.000105 18 H 0.133406 0.000016 19 O -0.247587 0.297582 20 O -0.413722 0.694659 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.298627 0.002975 5 C 0.842567 -0.003168 7 C 0.139280 0.008584 10 C 1.106305 -0.002334 12 C -0.469876 0.001417 16 O -0.507209 0.000164 17 O -0.151130 0.000121 19 O -0.247587 0.297582 20 O -0.413722 0.694659 Electronic spatial extent (au): = 1394.5957 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3999 Y= -0.9602 Z= 1.0910 Tot= 2.8057 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.4936 YY= -54.3055 ZZ= -54.7676 XY= 4.9678 XZ= 3.0005 YZ= 0.5315 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6953 YY= -0.1166 ZZ= -0.5787 XY= 4.9678 XZ= 3.0005 YZ= 0.5315 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 55.4543 YYY= 1.0497 ZZZ= -2.7079 XYY= 3.0493 XXY= -16.1468 XXZ= 3.7592 XZZ= -0.9485 YZZ= 0.1205 YYZ= -0.3089 XYZ= -1.3947 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -883.1702 YYYY= -531.5146 ZZZZ= -156.7780 XXXY= -34.5280 XXXZ= 17.3788 YYYX= -13.8039 YYYZ= -0.5769 ZZZX= -1.1589 ZZZY= 2.6231 XXYY= -261.9140 XXZZ= -201.3928 YYZZ= -114.8997 XXYZ= -0.0109 YYXZ= 1.2778 ZZXY= -5.7066 N-N= 5.045143795137D+02 E-N=-2.176177880577D+03 KE= 4.950209802087D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00006 -0.25194 -0.08990 -0.08404 2 C(13) -0.00007 -0.07512 -0.02681 -0.02506 3 H(1) 0.00021 0.92655 0.33062 0.30906 4 H(1) 0.00005 0.22925 0.08180 0.07647 5 C(13) -0.00050 -0.56409 -0.20128 -0.18816 6 H(1) 0.00030 1.35442 0.48329 0.45178 7 C(13) 0.00238 2.67335 0.95392 0.89173 8 H(1) -0.00031 -1.36390 -0.48667 -0.45495 9 H(1) -0.00036 -1.60303 -0.57200 -0.53471 10 C(13) -0.01018 -11.44271 -4.08304 -3.81688 11 H(1) -0.00033 -1.49427 -0.53319 -0.49843 12 C(13) 0.00484 5.44107 1.94151 1.81494 13 H(1) -0.00004 -0.17091 -0.06098 -0.05701 14 H(1) -0.00042 -1.87181 -0.66791 -0.62437 15 H(1) -0.00028 -1.23416 -0.44038 -0.41167 16 O(17) 0.00030 -0.18333 -0.06542 -0.06115 17 O(17) -0.00003 0.02057 0.00734 0.00686 18 H(1) 0.00000 -0.00277 -0.00099 -0.00092 19 O(17) 0.04154 -25.18099 -8.98520 -8.39947 20 O(17) 0.04032 -24.44353 -8.72206 -8.15348 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.005012 -0.000736 -0.004275 2 Atom 0.004909 -0.003360 -0.001549 3 Atom 0.007006 -0.002976 -0.004030 4 Atom 0.002637 -0.000970 -0.001666 5 Atom 0.006286 -0.003369 -0.002918 6 Atom 0.002953 -0.001850 -0.001103 7 Atom 0.000215 -0.010275 0.010059 8 Atom 0.004782 -0.006478 0.001696 9 Atom 0.000921 0.000796 -0.001717 10 Atom 0.001779 0.006559 -0.008338 11 Atom 0.004198 0.002147 -0.006345 12 Atom -0.006957 0.016184 -0.009226 13 Atom -0.007232 0.011030 -0.003798 14 Atom -0.001930 0.005407 -0.003477 15 Atom -0.004784 0.009406 -0.004622 16 Atom 0.003132 -0.002276 -0.000856 17 Atom 0.001694 -0.000573 -0.001121 18 Atom 0.001181 -0.000490 -0.000692 19 Atom 0.496480 0.180425 -0.676905 20 Atom 0.873833 0.276888 -1.150721 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.006377 0.001914 0.001854 2 Atom 0.004503 0.001398 0.001151 3 Atom 0.006375 -0.003988 -0.001761 4 Atom 0.002038 -0.000296 -0.000072 5 Atom -0.000592 0.001780 -0.000086 6 Atom -0.000088 0.001675 -0.000026 7 Atom -0.003861 0.015132 0.003141 8 Atom -0.006709 0.010159 -0.004211 9 Atom -0.004136 0.002742 -0.002091 10 Atom -0.011799 0.001290 -0.001805 11 Atom -0.010453 -0.005197 0.005697 12 Atom 0.008277 -0.007822 -0.011183 13 Atom -0.000667 -0.001238 -0.005574 14 Atom -0.002952 -0.000194 -0.000901 15 Atom 0.002634 0.000965 0.003614 16 Atom -0.001447 -0.001715 0.000352 17 Atom -0.001268 -0.000043 0.000238 18 Atom -0.000627 0.000042 -0.000003 19 Atom 1.124719 0.525722 0.422304 20 Atom 2.038045 0.911871 0.756756 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0053 -2.840 -1.014 -0.947 -0.2995 0.6848 -0.6643 1 H(1) Bbb -0.0043 -2.295 -0.819 -0.765 -0.4847 0.4905 0.7242 Bcc 0.0096 5.135 1.832 1.713 0.8218 0.5389 0.1850 Baa -0.0054 -0.725 -0.259 -0.242 -0.3810 0.9147 -0.1350 2 C(13) Bbb -0.0018 -0.245 -0.088 -0.082 -0.2326 0.0465 0.9715 Bcc 0.0072 0.971 0.346 0.324 0.8948 0.4015 0.1950 Baa -0.0061 -3.261 -1.163 -1.088 -0.4731 0.8632 -0.1762 3 H(1) Bbb -0.0052 -2.793 -0.997 -0.932 0.1615 0.2816 0.9458 Bcc 0.0113 6.054 2.160 2.019 0.8661 0.4190 -0.2726 Baa -0.0019 -1.015 -0.362 -0.339 -0.4103 0.8782 -0.2460 4 H(1) Bbb -0.0017 -0.891 -0.318 -0.297 -0.0506 0.2474 0.9676 Bcc 0.0036 1.906 0.680 0.636 0.9105 0.4095 -0.0571 Baa -0.0034 -0.457 -0.163 -0.153 0.0852 0.9870 -0.1362 5 C(13) Bbb -0.0032 -0.436 -0.155 -0.145 -0.1726 0.1493 0.9736 Bcc 0.0067 0.893 0.319 0.298 0.9813 -0.0595 0.1830 Baa -0.0019 -0.988 -0.353 -0.330 0.0281 0.9992 -0.0280 6 H(1) Bbb -0.0017 -0.910 -0.325 -0.303 -0.3375 0.0359 0.9406 Bcc 0.0036 1.898 0.677 0.633 0.9409 -0.0170 0.3383 Baa -0.0155 -2.080 -0.742 -0.694 0.5833 0.6892 -0.4300 7 C(13) Bbb -0.0055 -0.745 -0.266 -0.248 -0.5620 0.7246 0.3990 Bcc 0.0211 2.825 1.008 0.942 0.5865 0.0089 0.8099 Baa -0.0097 -5.153 -1.839 -1.719 0.4792 0.8713 -0.1057 8 H(1) Bbb -0.0066 -3.504 -1.250 -1.169 -0.4912 0.3660 0.7904 Bcc 0.0162 8.657 3.089 2.888 0.7274 -0.3269 0.6034 Baa -0.0036 -1.933 -0.690 -0.645 0.7043 0.3736 -0.6036 9 H(1) Bbb -0.0028 -1.500 -0.535 -0.500 0.2381 0.6767 0.6967 Bcc 0.0064 3.433 1.225 1.145 0.6688 -0.6344 0.3877 Baa -0.0086 -1.149 -0.410 -0.383 0.1009 0.1952 0.9756 10 C(13) Bbb -0.0078 -1.052 -0.375 -0.351 0.7699 0.6057 -0.2008 Bcc 0.0164 2.201 0.786 0.734 -0.6301 0.7714 -0.0891 Baa -0.0092 -4.911 -1.752 -1.638 -0.0115 -0.4569 0.8894 11 H(1) Bbb -0.0071 -3.776 -1.348 -1.260 0.7191 0.6143 0.3248 Bcc 0.0163 8.687 3.100 2.898 0.6948 -0.6433 -0.3215 Baa -0.0164 -2.205 -0.787 -0.735 0.5545 0.1405 0.8202 12 C(13) Bbb -0.0076 -1.019 -0.364 -0.340 0.7658 -0.4720 -0.4368 Bcc 0.0240 3.224 1.150 1.075 0.3257 0.8703 -0.3693 Baa -0.0080 -4.290 -1.531 -1.431 0.8644 0.1687 0.4737 13 H(1) Bbb -0.0049 -2.590 -0.924 -0.864 -0.5027 0.2674 0.8221 Bcc 0.0129 6.880 2.455 2.295 -0.0120 0.9487 -0.3159 Baa -0.0038 -2.034 -0.726 -0.679 0.4455 0.2272 0.8660 14 H(1) Bbb -0.0027 -1.439 -0.513 -0.480 0.8332 0.2486 -0.4939 Bcc 0.0065 3.473 1.239 1.159 -0.3275 0.9416 -0.0786 Baa -0.0057 -3.052 -1.089 -1.018 -0.5718 -0.0951 0.8149 15 H(1) Bbb -0.0051 -2.700 -0.964 -0.901 0.8012 -0.2782 0.5297 Bcc 0.0108 5.753 2.053 1.919 0.1763 0.9558 0.2353 Baa -0.0026 0.191 0.068 0.064 0.2589 0.9641 0.0584 16 O(17) Bbb -0.0015 0.106 0.038 0.035 0.3072 -0.1395 0.9414 Bcc 0.0041 -0.297 -0.106 -0.099 0.9157 -0.2258 -0.3323 Baa -0.0013 0.096 0.034 0.032 -0.2697 -0.6674 0.6941 17 O(17) Bbb -0.0009 0.068 0.024 0.023 0.3117 0.6215 0.7187 Bcc 0.0023 -0.164 -0.059 -0.055 0.9111 -0.4102 -0.0404 Baa -0.0007 -0.377 -0.134 -0.126 0.2649 0.7574 -0.5968 18 H(1) Bbb -0.0007 -0.365 -0.130 -0.122 0.1737 0.5713 0.8022 Bcc 0.0014 0.742 0.265 0.248 0.9485 -0.3162 0.0198 Baa -0.8784 63.558 22.679 21.201 -0.3931 0.0514 0.9180 19 O(17) Bbb -0.7895 57.128 20.385 19.056 -0.5626 0.7762 -0.2844 Bcc 1.6679 -120.687 -43.064 -40.257 0.7273 0.6283 0.2762 Baa -1.5107 109.310 39.005 36.462 -0.5856 0.3602 0.7262 20 O(17) Bbb -1.4647 105.983 37.817 35.352 -0.3562 0.6904 -0.6297 Bcc 2.9753 -215.294 -76.822 -71.814 0.7282 0.6274 0.2760 --------------------------------------------------------------------------------- 1\1\GINC-NODE351\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.2640460 388,2.4855880941,0.5919160649\C,0.9116641815,1.9545555736,-0.104113687 5\H,0.39035425,1.8809720414,-1.0569459497\H,1.8233511077,2.5313836923, -0.2490659947\C,1.238899602,0.5804098058,0.4496899908\H,1.8660238048,0 .6867988221,1.3409746285\C,0.0308605779,-0.2723722007,0.8259004817\H,- 0.5233772123,0.215653849,1.6291738226\H,0.3980900042,-1.2179749565,1.2 234595133\C,-0.9285292182,-0.59106874,-0.3075878322\H,-0.3810851472,-0 .7453082053,-1.2370234253\C,-1.8308352865,-1.7708071343,-0.0134420903\ H,-2.3779983094,-1.6100737101,0.9146279759\H,-1.2269740057,-2.67161913 27,0.0872583583\H,-2.544846794,-1.9210509971,-0.8217036811\O,2.0195703 327,-0.0402272593,-0.5714863797\O,2.5287665683,-1.2724854131,-0.066219 4012\H,3.4654696697,-1.0680300458,0.0138135826\O,-1.7564101358,0.57447 32381,-0.6451724301\O,-2.4772510285,0.9866896788,0.3535014529\\Version =EM64L-G09RevD.01\State=2-A\HF=-497.866196\S2=0.754629\S2-1=0.\S2A=0.7 50014\RMSD=2.406e-09\RMSF=1.488e-05\Dipole=0.945066,-0.3872553,0.41872 3\Quadrupole=0.6205979,-0.1507108,-0.4698871,3.6824583,2.238693,0.3428 093\PG=C01 [X(C5H11O4)]\\@ FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 2 days 4 hours 15 minutes 17.7 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 03:35:30 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-r025.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.2640460388,2.4855880941,0.5919160649 C,0,0.9116641815,1.9545555736,-0.1041136875 H,0,0.39035425,1.8809720414,-1.0569459497 H,0,1.8233511077,2.5313836923,-0.2490659947 C,0,1.238899602,0.5804098058,0.4496899908 H,0,1.8660238048,0.6867988221,1.3409746285 C,0,0.0308605779,-0.2723722007,0.8259004817 H,0,-0.5233772123,0.215653849,1.6291738226 H,0,0.3980900042,-1.2179749565,1.2234595133 C,0,-0.9285292182,-0.59106874,-0.3075878322 H,0,-0.3810851472,-0.7453082053,-1.2370234253 C,0,-1.8308352865,-1.7708071343,-0.0134420903 H,0,-2.3779983094,-1.6100737101,0.9146279759 H,0,-1.2269740057,-2.6716191327,0.0872583583 H,0,-2.544846794,-1.9210509971,-0.8217036811 O,0,2.0195703327,-0.0402272593,-0.5714863797 O,0,2.5287665683,-1.2724854131,-0.0662194012 H,0,3.4654696697,-1.0680300458,0.0138135826 O,0,-1.7564101358,0.5744732381,-0.6451724301 O,0,-2.4772510285,0.9866896788,0.3535014529 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0885 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5173 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.095 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5258 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4274 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0911 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5188 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5141 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.469 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0893 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0889 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4258 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9621 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2988 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 107.9155 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.9528 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.6709 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6835 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.195 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.3588 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.4284 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 115.1775 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 104.5144 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.8816 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.1398 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 111.4936 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.493 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 107.9497 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 115.6822 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.9033 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.8084 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 107.6445 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.4211 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 113.2628 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.1627 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.7824 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 101.504 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.0879 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.481 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.3896 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.737 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.7699 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.869 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.546 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.5161 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.158 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.8246 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -67.5577 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 54.1494 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) 176.8266 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 173.1674 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -65.1255 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 57.5517 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 52.4789 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 174.186 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -63.1368 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) -62.957 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -178.9901 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) 60.3909 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 59.5818 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -56.4512 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -177.0702 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 178.1784 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 62.1453 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) -58.4737 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 172.2058 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 55.694 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -62.748 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 36.3557 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 161.2578 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -75.5039 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 160.0625 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -75.0355 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) 48.2029 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -84.4283 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 40.4737 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 163.7121 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 55.4808 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -64.2278 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 176.1816 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -179.8125 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 60.4789 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -59.1118 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -68.893 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 171.3984 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 51.8077 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) -59.9896 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -177.4161 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) 65.6097 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -110.0614 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 0.264046 2.485588 0.591916 2 6 0 0.911664 1.954556 -0.104114 3 1 0 0.390354 1.880972 -1.056946 4 1 0 1.823351 2.531384 -0.249066 5 6 0 1.238900 0.580410 0.449690 6 1 0 1.866024 0.686799 1.340975 7 6 0 0.030861 -0.272372 0.825900 8 1 0 -0.523377 0.215654 1.629174 9 1 0 0.398090 -1.217975 1.223460 10 6 0 -0.928529 -0.591069 -0.307588 11 1 0 -0.381085 -0.745308 -1.237023 12 6 0 -1.830835 -1.770807 -0.013442 13 1 0 -2.377998 -1.610074 0.914628 14 1 0 -1.226974 -2.671619 0.087258 15 1 0 -2.544847 -1.921051 -0.821704 16 8 0 2.019570 -0.040227 -0.571486 17 8 0 2.528767 -1.272485 -0.066219 18 1 0 3.465470 -1.068030 0.013814 19 8 0 -1.756410 0.574473 -0.645172 20 8 0 -2.477251 0.986690 0.353501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088973 0.000000 3 H 1.760756 1.088608 0.000000 4 H 1.772225 1.088538 1.768950 0.000000 5 C 2.144824 1.517253 2.163664 2.153170 0.000000 6 H 2.522512 2.146227 3.058378 2.435681 1.094985 7 C 2.777673 2.569037 2.882922 3.497088 1.525821 8 H 2.616972 2.843837 3.289898 3.794407 2.151708 9 H 3.759414 3.477234 3.847568 4.272867 2.130697 10 C 3.420111 3.147684 2.900341 4.162449 2.577514 11 H 3.768276 3.200617 2.743154 4.070910 2.688286 12 C 4.782456 4.626862 4.399781 5.649552 3.894353 13 H 4.884566 4.956440 4.872195 6.013085 4.253979 14 H 5.392087 5.100185 4.964981 6.040599 4.097265 15 H 5.413563 5.242397 4.808963 6.263644 4.710678 16 O 3.288634 2.329174 2.565350 2.599161 1.427389 17 O 4.436803 3.609744 3.936831 3.873043 2.315845 18 H 4.817833 3.958769 4.393117 3.965027 2.804453 19 O 3.043845 3.052211 2.546585 4.098913 3.189144 20 O 3.133408 3.554001 3.318473 4.609159 3.739531 6 7 8 9 10 6 H 0.000000 7 C 2.133808 0.000000 8 H 2.452402 1.091145 0.000000 9 H 2.407655 1.089530 1.751855 0.000000 10 C 3.487152 1.518813 2.136819 2.120622 0.000000 11 H 3.707628 2.156159 3.026348 2.623834 1.089649 12 C 4.641232 2.532926 2.890270 2.608382 1.514087 13 H 4.844494 2.756795 2.698792 2.820600 2.152474 14 H 4.734703 2.807869 3.347969 2.458631 2.138612 15 H 5.561820 3.473760 3.828661 3.652107 2.155377 16 O 2.051743 2.441628 3.372679 2.690375 3.010708 17 O 2.501643 2.834720 3.795326 2.491190 3.532065 18 H 2.720112 3.617886 4.490894 3.300689 4.431480 19 O 4.132726 2.464861 2.611852 3.368461 1.468958 20 O 4.464199 2.845878 2.457531 3.726253 2.307574 11 12 13 14 15 11 H 0.000000 12 C 2.156519 0.000000 13 H 3.060243 1.089283 0.000000 14 H 2.485945 1.089152 1.770953 0.000000 15 H 2.497344 1.088886 1.771833 1.768150 0.000000 16 O 2.589059 4.258162 4.900160 4.230629 4.943077 17 O 3.180556 4.388307 5.015214 4.010825 5.170391 18 H 4.057675 5.342797 5.937289 4.959427 6.127776 19 O 1.995903 2.430013 2.755285 3.369551 2.623059 20 O 3.150158 2.855922 2.658551 3.875216 3.136978 16 17 18 19 20 16 O 0.000000 17 O 1.425846 0.000000 18 H 1.868042 0.962091 0.000000 19 O 3.826397 4.702040 5.513629 0.000000 20 O 4.704420 5.508198 6.297078 1.298801 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 0.235068 2.490534 0.583023 2 6 0 0.893664 1.962177 -0.104693 3 1 0 0.382095 1.880543 -1.062138 4 1 0 1.801895 2.545982 -0.243271 5 6 0 1.226945 0.592972 0.457675 6 1 0 1.844636 0.708048 1.354451 7 6 0 0.022460 -0.268331 0.825781 8 1 0 -0.543431 0.218215 1.621795 9 1 0 0.393681 -1.209291 1.230584 10 6 0 -0.923405 -0.599412 -0.315497 11 1 0 -0.365862 -0.752735 -1.239063 12 6 0 -1.818697 -1.785440 -0.025240 13 1 0 -2.376000 -1.625626 0.896937 14 1 0 -1.208401 -2.680808 0.084791 15 1 0 -2.523698 -1.944766 -0.839648 16 8 0 2.022425 -0.025152 -0.553548 17 8 0 2.536943 -1.251155 -0.038549 18 1 0 3.471118 -1.038620 0.049570 19 8 0 -1.757631 0.557889 -0.665586 20 8 0 -2.491349 0.968010 0.324536 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4294070 1.0866972 0.8416597 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 504.5267251588 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 504.5143795137 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.00D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r025.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866195973 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 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 0.80091336D+02 **** Warning!!: The largest beta MO coefficient is 0.79222490D+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= 6.02D+01 1.33D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.73D+00 4.04D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.65D-01 9.09D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 8.82D-03 1.09D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.35D-04 1.42D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.46D-06 1.04D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.49D-08 9.76D-06. 43 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.41D-10 7.51D-07. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.33D-12 7.68D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.59D-14 7.88D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.75D-15 3.94D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 7.47D-15 8.63D-09. 2 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.81D-15 5.65D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 477 with 63 vectors. Isotropic polarizability for W= 0.000000 82.31 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 -- -19.36851 -19.31943 -19.31766 -19.31755 -10.35384 Alpha occ. eigenvalues -- -10.35042 -10.29258 -10.28604 -10.28215 -1.30399 Alpha occ. eigenvalues -- -1.24335 -1.02958 -0.98496 -0.88834 -0.85264 Alpha occ. eigenvalues -- -0.80092 -0.71905 -0.68061 -0.63196 -0.62185 Alpha occ. eigenvalues -- -0.59975 -0.58516 -0.58007 -0.56040 -0.52357 Alpha occ. eigenvalues -- -0.51271 -0.49188 -0.48419 -0.48023 -0.47506 Alpha occ. eigenvalues -- -0.44705 -0.44239 -0.42660 -0.39628 -0.36661 Alpha occ. eigenvalues -- -0.36201 -0.35620 Alpha virt. eigenvalues -- 0.02651 0.03608 0.03921 0.04057 0.05477 Alpha virt. eigenvalues -- 0.05665 0.05790 0.06158 0.06805 0.07927 Alpha virt. eigenvalues -- 0.08329 0.09737 0.09921 0.10583 0.11284 Alpha virt. eigenvalues -- 0.11842 0.12082 0.12246 0.12966 0.13470 Alpha virt. eigenvalues -- 0.13697 0.14216 0.14741 0.15108 0.15394 Alpha virt. eigenvalues -- 0.15617 0.16053 0.16126 0.17336 0.18071 Alpha virt. eigenvalues -- 0.18269 0.18816 0.19372 0.19834 0.20369 Alpha virt. eigenvalues -- 0.21318 0.21640 0.22609 0.22905 0.23064 Alpha virt. eigenvalues -- 0.23394 0.24398 0.24684 0.25040 0.25638 Alpha virt. eigenvalues -- 0.25965 0.26365 0.27066 0.27532 0.28246 Alpha virt. eigenvalues -- 0.28679 0.29202 0.30030 0.30398 0.30892 Alpha virt. eigenvalues -- 0.30964 0.31884 0.32229 0.32398 0.33201 Alpha virt. eigenvalues -- 0.33786 0.33856 0.34330 0.35006 0.35607 Alpha virt. eigenvalues -- 0.36409 0.36945 0.37399 0.37491 0.37776 Alpha virt. eigenvalues -- 0.38510 0.38846 0.39283 0.40061 0.40476 Alpha virt. eigenvalues -- 0.41170 0.41446 0.42015 0.42249 0.42565 Alpha virt. eigenvalues -- 0.42779 0.43641 0.43747 0.44159 0.45277 Alpha virt. eigenvalues -- 0.45748 0.46379 0.46739 0.47009 0.47360 Alpha virt. eigenvalues -- 0.47740 0.48650 0.48854 0.49686 0.49880 Alpha virt. eigenvalues -- 0.50456 0.51243 0.51501 0.52614 0.52812 Alpha virt. eigenvalues -- 0.53575 0.53828 0.54473 0.54678 0.55567 Alpha virt. eigenvalues -- 0.56238 0.56767 0.57099 0.57549 0.58397 Alpha virt. eigenvalues -- 0.58941 0.59924 0.60948 0.61099 0.61651 Alpha virt. eigenvalues -- 0.62193 0.62376 0.62982 0.63932 0.64475 Alpha virt. eigenvalues -- 0.65833 0.66823 0.67561 0.68420 0.68859 Alpha virt. eigenvalues -- 0.69624 0.71648 0.72417 0.73159 0.73863 Alpha virt. eigenvalues -- 0.74627 0.75349 0.76043 0.76409 0.76793 Alpha virt. eigenvalues -- 0.77492 0.78011 0.78876 0.79437 0.79724 Alpha virt. eigenvalues -- 0.80561 0.81505 0.81977 0.82272 0.82819 Alpha virt. eigenvalues -- 0.83106 0.83594 0.84891 0.85532 0.86185 Alpha virt. eigenvalues -- 0.86571 0.87239 0.88213 0.88850 0.89373 Alpha virt. eigenvalues -- 0.89941 0.90246 0.91411 0.91820 0.92923 Alpha virt. eigenvalues -- 0.93164 0.94140 0.94352 0.94993 0.95088 Alpha virt. eigenvalues -- 0.96542 0.97193 0.97568 0.98080 0.98771 Alpha virt. eigenvalues -- 0.98898 0.99323 0.99967 1.00878 1.01235 Alpha virt. eigenvalues -- 1.01900 1.02825 1.02971 1.03550 1.03775 Alpha virt. eigenvalues -- 1.05088 1.05270 1.05963 1.06876 1.08073 Alpha virt. eigenvalues -- 1.08584 1.09858 1.10670 1.10898 1.10999 Alpha virt. eigenvalues -- 1.12696 1.13863 1.14528 1.14749 1.15463 Alpha virt. eigenvalues -- 1.15938 1.16393 1.17505 1.17607 1.17869 Alpha virt. eigenvalues -- 1.18459 1.20243 1.20699 1.21273 1.22035 Alpha virt. eigenvalues -- 1.22562 1.23517 1.24510 1.25635 1.26788 Alpha virt. eigenvalues -- 1.27509 1.27779 1.28163 1.29056 1.30165 Alpha virt. eigenvalues -- 1.30697 1.31871 1.32723 1.33927 1.34492 Alpha virt. eigenvalues -- 1.35562 1.36404 1.37051 1.37887 1.39544 Alpha virt. eigenvalues -- 1.39667 1.40741 1.41220 1.42420 1.43194 Alpha virt. eigenvalues -- 1.44177 1.44618 1.45640 1.46087 1.47191 Alpha virt. eigenvalues -- 1.48594 1.49021 1.49243 1.50331 1.50885 Alpha virt. eigenvalues -- 1.51319 1.52257 1.53252 1.53805 1.54900 Alpha virt. eigenvalues -- 1.55443 1.55665 1.56473 1.56991 1.57128 Alpha virt. eigenvalues -- 1.58094 1.58758 1.60112 1.60561 1.61532 Alpha virt. eigenvalues -- 1.62850 1.62893 1.63840 1.65029 1.65697 Alpha virt. eigenvalues -- 1.66618 1.67766 1.68132 1.68946 1.69566 Alpha virt. eigenvalues -- 1.70129 1.71067 1.72087 1.72223 1.73079 Alpha virt. eigenvalues -- 1.73689 1.74670 1.76541 1.77230 1.77985 Alpha virt. eigenvalues -- 1.78935 1.79132 1.80536 1.80939 1.82010 Alpha virt. eigenvalues -- 1.83413 1.83713 1.84281 1.84959 1.85983 Alpha virt. eigenvalues -- 1.87261 1.87393 1.88169 1.89473 1.90293 Alpha virt. eigenvalues -- 1.90582 1.90923 1.93254 1.94234 1.94757 Alpha virt. eigenvalues -- 1.95822 1.97153 1.97965 1.99217 1.99617 Alpha virt. eigenvalues -- 2.00430 2.01598 2.02524 2.05389 2.06726 Alpha virt. eigenvalues -- 2.07203 2.08143 2.08549 2.09779 2.09810 Alpha virt. eigenvalues -- 2.11288 2.12233 2.13798 2.14427 2.14753 Alpha virt. eigenvalues -- 2.16432 2.17639 2.18078 2.18615 2.20472 Alpha virt. eigenvalues -- 2.22015 2.22972 2.23346 2.23772 2.25949 Alpha virt. eigenvalues -- 2.27271 2.27797 2.28738 2.30225 2.31349 Alpha virt. eigenvalues -- 2.31577 2.33708 2.34309 2.35734 2.36609 Alpha virt. eigenvalues -- 2.37556 2.38262 2.38786 2.41223 2.41862 Alpha virt. eigenvalues -- 2.43301 2.43922 2.45401 2.47454 2.49716 Alpha virt. eigenvalues -- 2.52287 2.53255 2.53577 2.55411 2.57826 Alpha virt. eigenvalues -- 2.58861 2.59267 2.62393 2.63947 2.65217 Alpha virt. eigenvalues -- 2.67335 2.67685 2.68478 2.69709 2.71821 Alpha virt. eigenvalues -- 2.75414 2.76458 2.78150 2.79666 2.80306 Alpha virt. eigenvalues -- 2.82178 2.84034 2.85472 2.86967 2.89297 Alpha virt. eigenvalues -- 2.91355 2.93990 2.95465 2.98076 2.99752 Alpha virt. eigenvalues -- 3.01461 3.03042 3.03762 3.08477 3.08799 Alpha virt. eigenvalues -- 3.10516 3.15900 3.17150 3.19346 3.19961 Alpha virt. eigenvalues -- 3.21952 3.24192 3.26362 3.26550 3.27019 Alpha virt. eigenvalues -- 3.29156 3.31641 3.32640 3.33143 3.36105 Alpha virt. eigenvalues -- 3.38330 3.39451 3.41704 3.43641 3.44839 Alpha virt. eigenvalues -- 3.45556 3.46315 3.47217 3.49404 3.50351 Alpha virt. eigenvalues -- 3.50741 3.52214 3.52936 3.54958 3.56405 Alpha virt. eigenvalues -- 3.56763 3.58196 3.60528 3.61564 3.62859 Alpha virt. eigenvalues -- 3.63828 3.65687 3.66294 3.67864 3.69441 Alpha virt. eigenvalues -- 3.70516 3.71613 3.72079 3.73477 3.74680 Alpha virt. eigenvalues -- 3.75438 3.76838 3.77242 3.78664 3.79281 Alpha virt. eigenvalues -- 3.81864 3.82412 3.83438 3.86071 3.88898 Alpha virt. eigenvalues -- 3.90169 3.90934 3.92642 3.93699 3.95728 Alpha virt. eigenvalues -- 3.96982 3.97853 3.98921 3.99691 4.01449 Alpha virt. eigenvalues -- 4.02370 4.03303 4.04938 4.06221 4.07152 Alpha virt. eigenvalues -- 4.07528 4.09003 4.09435 4.09829 4.12003 Alpha virt. eigenvalues -- 4.13997 4.15511 4.15677 4.17410 4.18368 Alpha virt. eigenvalues -- 4.19509 4.22059 4.23057 4.23166 4.26737 Alpha virt. eigenvalues -- 4.27667 4.30771 4.32825 4.34374 4.35209 Alpha virt. eigenvalues -- 4.37960 4.39134 4.40907 4.41334 4.42915 Alpha virt. eigenvalues -- 4.44941 4.45507 4.48242 4.49450 4.50918 Alpha virt. eigenvalues -- 4.51521 4.53815 4.55084 4.56147 4.57774 Alpha virt. eigenvalues -- 4.59419 4.60307 4.61817 4.63058 4.64311 Alpha virt. eigenvalues -- 4.64604 4.66539 4.68654 4.71032 4.72113 Alpha virt. eigenvalues -- 4.72812 4.74398 4.76393 4.78208 4.79577 Alpha virt. eigenvalues -- 4.82547 4.84861 4.86260 4.87662 4.88695 Alpha virt. eigenvalues -- 4.90821 4.94319 4.95785 4.98464 4.99592 Alpha virt. eigenvalues -- 5.00077 5.01988 5.03267 5.03578 5.04699 Alpha virt. eigenvalues -- 5.06409 5.09718 5.11113 5.12013 5.13054 Alpha virt. eigenvalues -- 5.13845 5.16161 5.17726 5.18795 5.21501 Alpha virt. eigenvalues -- 5.22353 5.23138 5.24098 5.26396 5.27495 Alpha virt. eigenvalues -- 5.29243 5.30716 5.33385 5.34366 5.36776 Alpha virt. eigenvalues -- 5.38921 5.39809 5.41933 5.46967 5.48707 Alpha virt. eigenvalues -- 5.52467 5.54255 5.55720 5.57685 5.60469 Alpha virt. eigenvalues -- 5.62231 5.65465 5.69777 5.71863 5.73115 Alpha virt. eigenvalues -- 5.76135 5.81871 5.83929 5.86089 5.89183 Alpha virt. eigenvalues -- 5.91849 5.92002 5.95999 5.97758 5.98696 Alpha virt. eigenvalues -- 5.99383 6.02563 6.05524 6.09566 6.12413 Alpha virt. eigenvalues -- 6.16208 6.22247 6.26880 6.28483 6.29360 Alpha virt. eigenvalues -- 6.29921 6.32649 6.35940 6.41131 6.43906 Alpha virt. eigenvalues -- 6.46376 6.49244 6.50126 6.53379 6.55045 Alpha virt. eigenvalues -- 6.57173 6.59567 6.62022 6.64288 6.66773 Alpha virt. eigenvalues -- 6.69152 6.71850 6.73852 6.76427 6.76891 Alpha virt. eigenvalues -- 6.80460 6.81973 6.84160 6.89134 6.91081 Alpha virt. eigenvalues -- 6.93744 6.97224 6.97620 7.00175 7.01779 Alpha virt. eigenvalues -- 7.04116 7.10033 7.11437 7.17070 7.18137 Alpha virt. eigenvalues -- 7.21413 7.25792 7.26101 7.29311 7.33538 Alpha virt. eigenvalues -- 7.38286 7.47766 7.49803 7.61124 7.72143 Alpha virt. eigenvalues -- 7.78650 7.82683 7.98477 8.21048 8.30351 Alpha virt. eigenvalues -- 8.36684 13.51938 15.03954 15.40594 15.69947 Alpha virt. eigenvalues -- 17.46951 17.68404 17.94379 18.46834 19.19582 Beta occ. eigenvalues -- -19.35936 -19.31942 -19.31766 -19.30097 -10.35418 Beta occ. eigenvalues -- -10.35044 -10.29238 -10.28580 -10.28213 -1.27538 Beta occ. eigenvalues -- -1.24333 -1.02934 -0.95957 -0.87806 -0.84684 Beta occ. eigenvalues -- -0.80018 -0.71424 -0.67480 -0.62942 -0.61700 Beta occ. eigenvalues -- -0.58541 -0.57865 -0.55697 -0.53980 -0.52161 Beta occ. eigenvalues -- -0.50252 -0.48680 -0.48293 -0.47723 -0.46264 Beta occ. eigenvalues -- -0.44440 -0.43516 -0.41838 -0.39571 -0.36295 Beta occ. eigenvalues -- -0.34397 Beta virt. eigenvalues -- -0.02824 0.02656 0.03634 0.03929 0.04085 Beta virt. eigenvalues -- 0.05481 0.05679 0.05830 0.06223 0.06799 Beta virt. eigenvalues -- 0.07937 0.08359 0.09745 0.09929 0.10600 Beta virt. eigenvalues -- 0.11366 0.11960 0.12096 0.12259 0.13000 Beta virt. eigenvalues -- 0.13482 0.13724 0.14341 0.14763 0.15174 Beta virt. eigenvalues -- 0.15442 0.15660 0.16094 0.16158 0.17519 Beta virt. eigenvalues -- 0.18088 0.18300 0.19018 0.19445 0.19846 Beta virt. eigenvalues -- 0.20426 0.21368 0.21716 0.22659 0.22993 Beta virt. eigenvalues -- 0.23193 0.23488 0.24616 0.24944 0.25382 Beta virt. eigenvalues -- 0.25656 0.26037 0.26433 0.27127 0.27684 Beta virt. eigenvalues -- 0.28364 0.28888 0.29539 0.30062 0.30580 Beta virt. eigenvalues -- 0.30966 0.31008 0.31968 0.32237 0.32510 Beta virt. eigenvalues -- 0.33215 0.33791 0.33918 0.34329 0.35030 Beta virt. eigenvalues -- 0.35643 0.36438 0.36938 0.37432 0.37516 Beta virt. eigenvalues -- 0.37805 0.38544 0.38940 0.39323 0.40056 Beta virt. eigenvalues -- 0.40535 0.41242 0.41495 0.42049 0.42265 Beta virt. eigenvalues -- 0.42576 0.42797 0.43672 0.43768 0.44211 Beta virt. eigenvalues -- 0.45306 0.45776 0.46405 0.46754 0.47034 Beta virt. eigenvalues -- 0.47408 0.47756 0.48710 0.48860 0.49696 Beta virt. eigenvalues -- 0.49887 0.50489 0.51273 0.51512 0.52639 Beta virt. eigenvalues -- 0.52835 0.53643 0.53851 0.54611 0.54690 Beta virt. eigenvalues -- 0.55621 0.56280 0.56798 0.57148 0.57570 Beta virt. eigenvalues -- 0.58423 0.58975 0.59998 0.60985 0.61133 Beta virt. eigenvalues -- 0.61670 0.62211 0.62410 0.63043 0.64006 Beta virt. eigenvalues -- 0.64509 0.65876 0.66832 0.67563 0.68519 Beta virt. eigenvalues -- 0.69014 0.69713 0.71735 0.72459 0.73188 Beta virt. eigenvalues -- 0.73941 0.74794 0.75400 0.76155 0.76466 Beta virt. eigenvalues -- 0.76901 0.77727 0.78073 0.78906 0.79491 Beta virt. eigenvalues -- 0.79775 0.80617 0.81556 0.82005 0.82395 Beta virt. eigenvalues -- 0.82915 0.83129 0.83823 0.84972 0.85621 Beta virt. eigenvalues -- 0.86211 0.86635 0.87279 0.88225 0.89007 Beta virt. eigenvalues -- 0.89474 0.90016 0.90394 0.91532 0.91884 Beta virt. eigenvalues -- 0.92951 0.93315 0.94197 0.94453 0.95044 Beta virt. eigenvalues -- 0.95176 0.96542 0.97328 0.97668 0.98258 Beta virt. eigenvalues -- 0.98901 0.98955 0.99386 1.00097 1.00909 Beta virt. eigenvalues -- 1.01282 1.01949 1.02900 1.02991 1.03581 Beta virt. eigenvalues -- 1.03903 1.05138 1.05322 1.06137 1.06945 Beta virt. eigenvalues -- 1.08087 1.08645 1.09989 1.10681 1.10949 Beta virt. eigenvalues -- 1.11028 1.12736 1.13896 1.14564 1.14784 Beta virt. eigenvalues -- 1.15495 1.15984 1.16483 1.17525 1.17678 Beta virt. eigenvalues -- 1.17922 1.18487 1.20262 1.20729 1.21327 Beta virt. eigenvalues -- 1.22127 1.22622 1.23596 1.24655 1.25643 Beta virt. eigenvalues -- 1.26803 1.27559 1.27884 1.28184 1.29079 Beta virt. eigenvalues -- 1.30264 1.30765 1.31946 1.32728 1.34004 Beta virt. eigenvalues -- 1.34556 1.35669 1.36429 1.37081 1.37953 Beta virt. eigenvalues -- 1.39561 1.39734 1.40808 1.41561 1.42512 Beta virt. eigenvalues -- 1.43300 1.44280 1.44683 1.45684 1.46160 Beta virt. eigenvalues -- 1.47379 1.48698 1.49068 1.49268 1.50404 Beta virt. eigenvalues -- 1.50964 1.51407 1.52341 1.53320 1.53889 Beta virt. eigenvalues -- 1.55025 1.55563 1.55714 1.56561 1.57073 Beta virt. eigenvalues -- 1.57185 1.58136 1.58803 1.60155 1.60611 Beta virt. eigenvalues -- 1.61595 1.62877 1.62971 1.63881 1.65075 Beta virt. eigenvalues -- 1.65760 1.66679 1.67916 1.68242 1.69072 Beta virt. eigenvalues -- 1.69651 1.70164 1.71133 1.72152 1.72386 Beta virt. eigenvalues -- 1.73178 1.73722 1.74725 1.76603 1.77399 Beta virt. eigenvalues -- 1.78085 1.78960 1.79182 1.80605 1.81171 Beta virt. eigenvalues -- 1.82104 1.83543 1.83780 1.84390 1.84992 Beta virt. eigenvalues -- 1.86072 1.87385 1.87490 1.88294 1.89604 Beta virt. eigenvalues -- 1.90373 1.90789 1.91017 1.93322 1.94291 Beta virt. eigenvalues -- 1.94864 1.96009 1.97279 1.98091 1.99285 Beta virt. eigenvalues -- 1.99914 2.00526 2.01735 2.02811 2.05478 Beta virt. eigenvalues -- 2.06828 2.07395 2.08298 2.08856 2.09924 Beta virt. eigenvalues -- 2.09962 2.11439 2.12343 2.14054 2.14861 Beta virt. eigenvalues -- 2.15079 2.16848 2.17833 2.18315 2.18757 Beta virt. eigenvalues -- 2.20878 2.22334 2.23167 2.23787 2.24126 Beta virt. eigenvalues -- 2.26206 2.27445 2.28201 2.29009 2.30591 Beta virt. eigenvalues -- 2.31701 2.32110 2.33971 2.34641 2.36224 Beta virt. eigenvalues -- 2.36969 2.37840 2.38465 2.39399 2.41314 Beta virt. eigenvalues -- 2.42238 2.43599 2.44242 2.45637 2.47586 Beta virt. eigenvalues -- 2.49881 2.52521 2.53709 2.53770 2.55588 Beta virt. eigenvalues -- 2.58096 2.58980 2.59494 2.62897 2.64144 Beta virt. eigenvalues -- 2.65474 2.67733 2.67921 2.68664 2.69918 Beta virt. eigenvalues -- 2.72120 2.75611 2.76798 2.78407 2.79800 Beta virt. eigenvalues -- 2.80516 2.82376 2.84269 2.85662 2.87059 Beta virt. eigenvalues -- 2.89448 2.91565 2.94479 2.95704 2.98300 Beta virt. eigenvalues -- 3.00004 3.01799 3.03277 3.04062 3.08818 Beta virt. eigenvalues -- 3.08894 3.10820 3.16146 3.17269 3.19413 Beta virt. eigenvalues -- 3.20154 3.21995 3.24449 3.26472 3.26927 Beta virt. eigenvalues -- 3.27252 3.29286 3.31909 3.32993 3.33490 Beta virt. eigenvalues -- 3.36412 3.38504 3.39545 3.41932 3.43805 Beta virt. eigenvalues -- 3.44912 3.45604 3.46498 3.47304 3.49717 Beta virt. eigenvalues -- 3.50419 3.50802 3.52284 3.53044 3.55050 Beta virt. eigenvalues -- 3.56468 3.56856 3.58302 3.60626 3.61619 Beta virt. eigenvalues -- 3.62969 3.63948 3.65820 3.66348 3.67961 Beta virt. eigenvalues -- 3.69515 3.70603 3.71670 3.72162 3.73605 Beta virt. eigenvalues -- 3.74767 3.75580 3.76891 3.77281 3.78707 Beta virt. eigenvalues -- 3.79338 3.81897 3.82473 3.83518 3.86088 Beta virt. eigenvalues -- 3.88927 3.90267 3.90960 3.92669 3.93728 Beta virt. eigenvalues -- 3.95862 3.97029 3.97915 3.98991 3.99752 Beta virt. eigenvalues -- 4.01518 4.02415 4.03404 4.05042 4.06255 Beta virt. eigenvalues -- 4.07189 4.07575 4.09057 4.09472 4.09933 Beta virt. eigenvalues -- 4.12110 4.14058 4.15534 4.15736 4.17454 Beta virt. eigenvalues -- 4.18482 4.19538 4.22086 4.23091 4.23250 Beta virt. eigenvalues -- 4.26832 4.27753 4.30803 4.33134 4.34504 Beta virt. eigenvalues -- 4.35327 4.38328 4.39703 4.41136 4.41511 Beta virt. eigenvalues -- 4.43022 4.45144 4.45660 4.48341 4.49523 Beta virt. eigenvalues -- 4.50969 4.51634 4.54087 4.55192 4.56616 Beta virt. eigenvalues -- 4.58622 4.59885 4.60820 4.61993 4.63650 Beta virt. eigenvalues -- 4.64391 4.64783 4.66958 4.68844 4.71141 Beta virt. eigenvalues -- 4.72750 4.72851 4.74552 4.76791 4.78269 Beta virt. eigenvalues -- 4.79709 4.82738 4.84979 4.86853 4.87878 Beta virt. eigenvalues -- 4.89226 4.90904 4.94538 4.95812 4.98628 Beta virt. eigenvalues -- 4.99670 5.00291 5.02070 5.03411 5.03668 Beta virt. eigenvalues -- 5.04721 5.06502 5.09802 5.11139 5.12166 Beta virt. eigenvalues -- 5.13322 5.13887 5.16254 5.17765 5.18822 Beta virt. eigenvalues -- 5.21555 5.22428 5.23186 5.24170 5.26438 Beta virt. eigenvalues -- 5.27575 5.29303 5.30737 5.33437 5.34439 Beta virt. eigenvalues -- 5.36820 5.38979 5.39922 5.41964 5.47051 Beta virt. eigenvalues -- 5.48784 5.52524 5.54336 5.55744 5.57718 Beta virt. eigenvalues -- 5.60512 5.62271 5.65522 5.69878 5.72026 Beta virt. eigenvalues -- 5.73416 5.76475 5.81948 5.84246 5.86241 Beta virt. eigenvalues -- 5.89275 5.91936 5.92098 5.96494 5.98205 Beta virt. eigenvalues -- 5.99443 6.00539 6.03195 6.06236 6.09721 Beta virt. eigenvalues -- 6.12972 6.16284 6.23329 6.27234 6.30394 Beta virt. eigenvalues -- 6.30521 6.31412 6.35471 6.37175 6.41937 Beta virt. eigenvalues -- 6.44199 6.46743 6.50203 6.50343 6.54245 Beta virt. eigenvalues -- 6.56381 6.57553 6.60784 6.62641 6.64658 Beta virt. eigenvalues -- 6.68570 6.69728 6.73560 6.75556 6.76603 Beta virt. eigenvalues -- 6.77152 6.80771 6.87280 6.89011 6.89628 Beta virt. eigenvalues -- 6.91668 6.94649 6.97613 6.99047 7.01791 Beta virt. eigenvalues -- 7.02966 7.06135 7.10140 7.11477 7.19629 Beta virt. eigenvalues -- 7.20783 7.22207 7.26058 7.27100 7.31382 Beta virt. eigenvalues -- 7.34249 7.39682 7.49385 7.51371 7.61150 Beta virt. eigenvalues -- 7.72153 7.79705 7.82737 7.99824 8.21055 Beta virt. eigenvalues -- 8.31375 8.36720 13.54744 15.03959 15.40805 Beta virt. eigenvalues -- 15.71040 17.46956 17.68416 17.94383 18.46875 Beta virt. eigenvalues -- 19.19627 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.339347 0.367812 -0.006965 -0.005902 0.010207 0.003607 2 C 0.367812 6.064697 0.346336 0.495051 -0.194017 -0.164153 3 H -0.006965 0.346336 0.405490 -0.011627 -0.000269 -0.010763 4 H -0.005902 0.495051 -0.011627 0.433423 -0.075696 -0.034591 5 C 0.010207 -0.194017 -0.000269 -0.075696 5.688413 0.436350 6 H 0.003607 -0.164153 -0.010763 -0.034591 0.436350 0.629557 7 C 0.015274 0.052295 -0.057375 0.002155 -0.130351 -0.103982 8 H -0.017530 0.026997 0.013614 0.007505 0.030272 -0.045942 9 H 0.009127 0.017953 -0.001455 -0.002087 -0.147198 -0.033521 10 C -0.005913 -0.030200 0.017695 -0.010242 0.165251 0.044950 11 H -0.001654 -0.007513 0.001026 -0.002997 0.027131 0.009425 12 C 0.001301 0.002499 0.000987 0.001584 -0.045038 -0.002551 13 H -0.000073 0.000703 -0.000007 0.000018 0.001726 0.000596 14 H -0.000274 0.000380 0.000222 0.000287 0.005435 -0.001072 15 H 0.000396 0.000622 -0.000037 -0.000007 -0.007165 -0.000081 16 O -0.009448 0.081051 0.026714 0.021040 -0.093746 -0.156433 17 O 0.000634 0.005130 -0.002301 0.000477 -0.085030 0.007266 18 H 0.000193 -0.006306 -0.001436 -0.000239 0.002950 0.016362 19 O 0.002606 0.001159 -0.015913 0.001330 -0.017160 -0.000226 20 O 0.003916 0.005872 0.000084 0.002098 -0.007071 -0.002359 7 8 9 10 11 12 1 H 0.015274 -0.017530 0.009127 -0.005913 -0.001654 0.001301 2 C 0.052295 0.026997 0.017953 -0.030200 -0.007513 0.002499 3 H -0.057375 0.013614 -0.001455 0.017695 0.001026 0.000987 4 H 0.002155 0.007505 -0.002087 -0.010242 -0.002997 0.001584 5 C -0.130351 0.030272 -0.147198 0.165251 0.027131 -0.045038 6 H -0.103982 -0.045942 -0.033521 0.044950 0.009425 -0.002551 7 C 6.160780 0.160664 0.514859 -0.279726 -0.055112 0.084462 8 H 0.160664 0.644280 -0.151449 -0.001667 0.013061 -0.036804 9 H 0.514859 -0.151449 0.728010 -0.110691 -0.014508 -0.000119 10 C -0.279726 -0.001667 -0.110691 6.014911 0.261749 -0.343624 11 H -0.055112 0.013061 -0.014508 0.261749 0.598412 -0.190652 12 C 0.084462 -0.036804 -0.000119 -0.343624 -0.190652 6.435065 13 H -0.023637 -0.010749 -0.010301 -0.023186 -0.003315 0.398046 14 H -0.004157 0.007489 -0.015073 -0.025744 -0.007768 0.420176 15 H 0.003948 -0.006533 0.009013 -0.042048 -0.037925 0.464438 16 O 0.067437 -0.010069 0.024044 -0.006368 -0.038189 0.014417 17 O -0.024784 0.029128 -0.068553 0.018679 0.002818 -0.000971 18 H 0.012076 -0.002306 0.005880 -0.002613 -0.000077 -0.000663 19 O 0.077110 -0.009392 -0.003108 -0.242819 0.033852 0.052560 20 O -0.002074 -0.017785 0.017251 -0.093768 0.001305 -0.002172 13 14 15 16 17 18 1 H -0.000073 -0.000274 0.000396 -0.009448 0.000634 0.000193 2 C 0.000703 0.000380 0.000622 0.081051 0.005130 -0.006306 3 H -0.000007 0.000222 -0.000037 0.026714 -0.002301 -0.001436 4 H 0.000018 0.000287 -0.000007 0.021040 0.000477 -0.000239 5 C 0.001726 0.005435 -0.007165 -0.093746 -0.085030 0.002950 6 H 0.000596 -0.001072 -0.000081 -0.156433 0.007266 0.016362 7 C -0.023637 -0.004157 0.003948 0.067437 -0.024784 0.012076 8 H -0.010749 0.007489 -0.006533 -0.010069 0.029128 -0.002306 9 H -0.010301 -0.015073 0.009013 0.024044 -0.068553 0.005880 10 C -0.023186 -0.025744 -0.042048 -0.006368 0.018679 -0.002613 11 H -0.003315 -0.007768 -0.037925 -0.038189 0.002818 -0.000077 12 C 0.398046 0.420176 0.464438 0.014417 -0.000971 -0.000663 13 H 0.391628 -0.009506 -0.007033 -0.000514 -0.000105 -0.000057 14 H -0.009506 0.352345 0.003540 0.000008 0.005281 -0.000440 15 H -0.007033 0.003540 0.383653 0.001827 -0.000375 -0.000038 16 O -0.000514 0.000008 0.001827 8.754663 -0.182216 0.010281 17 O -0.000105 0.005281 -0.000375 -0.182216 8.442109 0.139476 18 H -0.000057 -0.000440 -0.000038 0.010281 0.139476 0.693456 19 O 0.009289 -0.005068 -0.008430 0.001328 -0.001908 0.000063 20 O 0.024359 -0.004122 -0.000650 0.001383 -0.000218 0.000034 19 20 1 H 0.002606 0.003916 2 C 0.001159 0.005872 3 H -0.015913 0.000084 4 H 0.001330 0.002098 5 C -0.017160 -0.007071 6 H -0.000226 -0.002359 7 C 0.077110 -0.002074 8 H -0.009392 -0.017785 9 H -0.003108 0.017251 10 C -0.242819 -0.093768 11 H 0.033852 0.001305 12 C 0.052560 -0.002172 13 H 0.009289 0.024359 14 H -0.005068 -0.004122 15 H -0.008430 -0.000650 16 O 0.001328 0.001383 17 O -0.001908 -0.000218 18 H 0.000063 0.000034 19 O 8.662019 -0.289705 20 O -0.289705 8.777342 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.002421 -0.001739 0.000982 -0.002681 0.000711 0.000977 2 C -0.001739 0.017342 -0.001687 0.001203 -0.009438 -0.003197 3 H 0.000982 -0.001687 0.000448 -0.000133 0.001332 -0.000056 4 H -0.002681 0.001203 -0.000133 0.005525 -0.002508 -0.001315 5 C 0.000711 -0.009438 0.001332 -0.002508 0.015299 0.006575 6 H 0.000977 -0.003197 -0.000056 -0.001315 0.006575 0.001051 7 C -0.000641 0.008053 0.000408 -0.000176 -0.018123 0.000693 8 H 0.000061 -0.001944 -0.000662 -0.001137 0.008401 0.002402 9 H -0.000619 0.003836 0.000319 0.001167 -0.012728 -0.004404 10 C 0.002078 -0.004165 0.000591 0.000670 0.002491 -0.001969 11 H 0.000745 -0.003273 -0.001731 -0.000628 0.005941 0.000379 12 C -0.000280 0.000029 0.000324 0.000259 0.001492 -0.000131 13 H -0.000039 -0.000395 0.000082 0.000000 0.001282 0.000056 14 H 0.000030 0.000340 -0.000065 0.000036 -0.001126 -0.000040 15 H -0.000076 0.000007 0.000093 0.000036 0.000186 0.000024 16 O -0.000232 0.000936 0.000190 0.000512 -0.001610 -0.001204 17 O 0.000105 -0.000438 0.000005 -0.000224 0.001087 0.000197 18 H 0.000002 0.000112 -0.000020 0.000020 -0.000444 0.000054 19 O -0.001436 -0.001957 -0.002794 -0.001740 0.003844 0.000981 20 O -0.000298 0.004591 0.001829 0.001187 -0.006447 -0.000457 7 8 9 10 11 12 1 H -0.000641 0.000061 -0.000619 0.002078 0.000745 -0.000280 2 C 0.008053 -0.001944 0.003836 -0.004165 -0.003273 0.000029 3 H 0.000408 -0.000662 0.000319 0.000591 -0.001731 0.000324 4 H -0.000176 -0.001137 0.001167 0.000670 -0.000628 0.000259 5 C -0.018123 0.008401 -0.012728 0.002491 0.005941 0.001492 6 H 0.000693 0.002402 -0.004404 -0.001969 0.000379 -0.000131 7 C 0.047459 0.000412 -0.017754 0.008911 0.001562 -0.003534 8 H 0.000412 0.020256 -0.025901 -0.011500 0.007812 -0.004364 9 H -0.017754 -0.025901 0.047050 0.011547 -0.012862 0.011251 10 C 0.008911 -0.011500 0.011547 -0.028680 -0.018641 0.002201 11 H 0.001562 0.007812 -0.012862 -0.018641 0.038347 -0.017001 12 C -0.003534 -0.004364 0.011251 0.002201 -0.017001 0.026842 13 H -0.001024 -0.001106 0.002453 0.009519 -0.001409 -0.004854 14 H 0.001960 0.001891 -0.005252 -0.000162 0.006327 -0.003526 15 H -0.001971 -0.001528 0.002384 -0.005753 -0.007958 0.009708 16 O -0.000016 -0.000959 0.002012 0.000969 -0.001449 0.000839 17 O 0.000416 0.000351 -0.000563 -0.000789 0.000292 -0.000371 18 H 0.000001 -0.000003 0.000009 0.000077 0.000097 0.000017 19 O -0.010512 0.009913 -0.006929 0.002014 0.002305 -0.000959 20 O 0.000198 -0.008451 0.003303 0.025326 0.004078 -0.013450 13 14 15 16 17 18 1 H -0.000039 0.000030 -0.000076 -0.000232 0.000105 0.000002 2 C -0.000395 0.000340 0.000007 0.000936 -0.000438 0.000112 3 H 0.000082 -0.000065 0.000093 0.000190 0.000005 -0.000020 4 H 0.000000 0.000036 0.000036 0.000512 -0.000224 0.000020 5 C 0.001282 -0.001126 0.000186 -0.001610 0.001087 -0.000444 6 H 0.000056 -0.000040 0.000024 -0.001204 0.000197 0.000054 7 C -0.001024 0.001960 -0.001971 -0.000016 0.000416 0.000001 8 H -0.001106 0.001891 -0.001528 -0.000959 0.000351 -0.000003 9 H 0.002453 -0.005252 0.002384 0.002012 -0.000563 0.000009 10 C 0.009519 -0.000162 -0.005753 0.000969 -0.000789 0.000077 11 H -0.001409 0.006327 -0.007958 -0.001449 0.000292 0.000097 12 C -0.004854 -0.003526 0.009708 0.000839 -0.000371 0.000017 13 H -0.006683 0.003105 0.000303 0.000124 -0.000063 0.000005 14 H 0.003105 0.000401 -0.005194 -0.000225 0.000177 -0.000016 15 H 0.000303 -0.005194 0.009650 0.000173 -0.000086 -0.000001 16 O 0.000124 -0.000225 0.000173 0.000911 -0.000107 0.000037 17 O -0.000063 0.000177 -0.000086 -0.000107 -0.000433 0.000305 18 H 0.000005 -0.000016 -0.000001 0.000037 0.000305 -0.000214 19 O -0.002799 -0.001151 0.007514 -0.001084 0.000265 -0.000013 20 O -0.002082 0.002386 -0.006956 0.000346 -0.000019 -0.000009 19 20 1 H -0.001436 -0.000298 2 C -0.001957 0.004591 3 H -0.002794 0.001829 4 H -0.001740 0.001187 5 C 0.003844 -0.006447 6 H 0.000981 -0.000457 7 C -0.010512 0.000198 8 H 0.009913 -0.008451 9 H -0.006929 0.003303 10 C 0.002014 0.025326 11 H 0.002305 0.004078 12 C -0.000959 -0.013450 13 H -0.002799 -0.002082 14 H -0.001151 0.002386 15 H 0.007514 -0.006956 16 O -0.001084 0.000346 17 O 0.000265 -0.000019 18 H -0.000013 -0.000009 19 O 0.475584 -0.173466 20 O -0.173466 0.863048 Mulliken charges and spin densities: 1 2 1 H 0.293339 -0.004770 2 C -1.066369 0.008215 3 H 0.295980 -0.000545 4 H 0.178423 0.000074 5 C 0.435005 -0.003783 6 H 0.407561 0.000615 7 C -0.469863 0.016321 8 H 0.377218 -0.006056 9 H 0.231926 -0.001680 10 C 0.695374 -0.005266 11 H 0.410931 0.002932 12 C -1.252940 0.004492 13 H 0.262120 -0.003525 14 H 0.278061 -0.000105 15 H 0.242882 0.000556 16 O -0.507209 0.000164 17 O -0.284536 0.000105 18 H 0.133406 0.000016 19 O -0.247587 0.297582 20 O -0.413722 0.694659 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.298627 0.002975 5 C 0.842566 -0.003168 7 C 0.139280 0.008584 10 C 1.106305 -0.002334 12 C -0.469876 0.001417 16 O -0.507209 0.000164 17 O -0.151130 0.000121 19 O -0.247587 0.297582 20 O -0.413722 0.694659 APT charges: 1 1 H 0.012070 2 C -0.009415 3 H 0.022394 4 H -0.004029 5 C 0.487163 6 H -0.076738 7 C -0.056904 8 H 0.019564 9 H 0.012923 10 C 0.395452 11 H -0.000707 12 C -0.007272 13 H 0.012768 14 H 0.015671 15 H -0.005163 16 O -0.324603 17 O -0.317899 18 H 0.247490 19 O -0.297449 20 O -0.125315 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.021020 5 C 0.410424 7 C -0.024417 10 C 0.394744 12 C 0.016004 16 O -0.324603 17 O -0.070408 19 O -0.297449 20 O -0.125315 Electronic spatial extent (au): = 1394.5957 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3999 Y= -0.9602 Z= 1.0910 Tot= 2.8057 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.4936 YY= -54.3055 ZZ= -54.7676 XY= 4.9678 XZ= 3.0005 YZ= 0.5315 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6953 YY= -0.1166 ZZ= -0.5787 XY= 4.9678 XZ= 3.0005 YZ= 0.5315 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 55.4543 YYY= 1.0497 ZZZ= -2.7079 XYY= 3.0493 XXY= -16.1468 XXZ= 3.7592 XZZ= -0.9485 YZZ= 0.1205 YYZ= -0.3089 XYZ= -1.3947 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -883.1703 YYYY= -531.5146 ZZZZ= -156.7780 XXXY= -34.5280 XXXZ= 17.3788 YYYX= -13.8039 YYYZ= -0.5769 ZZZX= -1.1589 ZZZY= 2.6231 XXYY= -261.9141 XXZZ= -201.3928 YYZZ= -114.8997 XXYZ= -0.0109 YYXZ= 1.2778 ZZXY= -5.7066 N-N= 5.045143795137D+02 E-N=-2.176177878707D+03 KE= 4.950209798674D+02 Exact polarizability: 89.357 -3.963 86.657 -1.195 0.610 70.928 Approx polarizability: 87.931 -7.437 89.033 -3.325 0.941 85.136 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00006 -0.25194 -0.08990 -0.08404 2 C(13) -0.00007 -0.07512 -0.02681 -0.02506 3 H(1) 0.00021 0.92656 0.33062 0.30907 4 H(1) 0.00005 0.22925 0.08180 0.07647 5 C(13) -0.00050 -0.56410 -0.20128 -0.18816 6 H(1) 0.00030 1.35442 0.48329 0.45179 7 C(13) 0.00238 2.67336 0.95392 0.89174 8 H(1) -0.00031 -1.36390 -0.48667 -0.45495 9 H(1) -0.00036 -1.60304 -0.57200 -0.53472 10 C(13) -0.01018 -11.44270 -4.08304 -3.81687 11 H(1) -0.00033 -1.49427 -0.53319 -0.49843 12 C(13) 0.00484 5.44106 1.94150 1.81494 13 H(1) -0.00004 -0.17090 -0.06098 -0.05701 14 H(1) -0.00042 -1.87181 -0.66791 -0.62437 15 H(1) -0.00028 -1.23416 -0.44038 -0.41167 16 O(17) 0.00030 -0.18333 -0.06542 -0.06115 17 O(17) -0.00003 0.02057 0.00734 0.00686 18 H(1) 0.00000 -0.00277 -0.00099 -0.00092 19 O(17) 0.04154 -25.18099 -8.98520 -8.39947 20 O(17) 0.04032 -24.44353 -8.72206 -8.15348 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.005012 -0.000736 -0.004275 2 Atom 0.004909 -0.003360 -0.001549 3 Atom 0.007006 -0.002976 -0.004030 4 Atom 0.002637 -0.000970 -0.001666 5 Atom 0.006286 -0.003369 -0.002918 6 Atom 0.002953 -0.001850 -0.001103 7 Atom 0.000215 -0.010275 0.010059 8 Atom 0.004782 -0.006478 0.001696 9 Atom 0.000921 0.000796 -0.001717 10 Atom 0.001779 0.006559 -0.008338 11 Atom 0.004198 0.002147 -0.006345 12 Atom -0.006957 0.016184 -0.009226 13 Atom -0.007232 0.011030 -0.003798 14 Atom -0.001930 0.005407 -0.003477 15 Atom -0.004784 0.009406 -0.004622 16 Atom 0.003132 -0.002276 -0.000856 17 Atom 0.001694 -0.000573 -0.001121 18 Atom 0.001181 -0.000490 -0.000692 19 Atom 0.496480 0.180425 -0.676904 20 Atom 0.873832 0.276889 -1.150721 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.006377 0.001914 0.001854 2 Atom 0.004503 0.001398 0.001151 3 Atom 0.006375 -0.003988 -0.001761 4 Atom 0.002038 -0.000296 -0.000072 5 Atom -0.000592 0.001780 -0.000086 6 Atom -0.000088 0.001675 -0.000026 7 Atom -0.003861 0.015132 0.003141 8 Atom -0.006709 0.010159 -0.004211 9 Atom -0.004136 0.002742 -0.002091 10 Atom -0.011799 0.001290 -0.001805 11 Atom -0.010453 -0.005197 0.005697 12 Atom 0.008277 -0.007822 -0.011183 13 Atom -0.000667 -0.001238 -0.005574 14 Atom -0.002952 -0.000194 -0.000901 15 Atom 0.002634 0.000965 0.003614 16 Atom -0.001447 -0.001715 0.000352 17 Atom -0.001268 -0.000043 0.000238 18 Atom -0.000627 0.000042 -0.000003 19 Atom 1.124719 0.525723 0.422304 20 Atom 2.038045 0.911870 0.756756 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0053 -2.840 -1.014 -0.947 -0.2995 0.6848 -0.6643 1 H(1) Bbb -0.0043 -2.295 -0.819 -0.765 -0.4847 0.4905 0.7242 Bcc 0.0096 5.135 1.832 1.713 0.8218 0.5389 0.1850 Baa -0.0054 -0.725 -0.259 -0.242 -0.3810 0.9147 -0.1350 2 C(13) Bbb -0.0018 -0.245 -0.088 -0.082 -0.2326 0.0465 0.9715 Bcc 0.0072 0.971 0.346 0.324 0.8948 0.4015 0.1950 Baa -0.0061 -3.261 -1.163 -1.088 -0.4731 0.8632 -0.1762 3 H(1) Bbb -0.0052 -2.793 -0.997 -0.932 0.1615 0.2816 0.9458 Bcc 0.0113 6.054 2.160 2.019 0.8661 0.4190 -0.2726 Baa -0.0019 -1.015 -0.362 -0.339 -0.4103 0.8782 -0.2460 4 H(1) Bbb -0.0017 -0.891 -0.318 -0.297 -0.0506 0.2474 0.9676 Bcc 0.0036 1.906 0.680 0.636 0.9105 0.4095 -0.0571 Baa -0.0034 -0.457 -0.163 -0.153 0.0852 0.9870 -0.1362 5 C(13) Bbb -0.0032 -0.436 -0.155 -0.145 -0.1726 0.1493 0.9736 Bcc 0.0067 0.893 0.319 0.298 0.9813 -0.0595 0.1830 Baa -0.0019 -0.988 -0.353 -0.330 0.0281 0.9992 -0.0280 6 H(1) Bbb -0.0017 -0.910 -0.325 -0.303 -0.3375 0.0359 0.9406 Bcc 0.0036 1.898 0.677 0.633 0.9409 -0.0170 0.3383 Baa -0.0155 -2.080 -0.742 -0.694 0.5833 0.6892 -0.4300 7 C(13) Bbb -0.0055 -0.745 -0.266 -0.248 -0.5620 0.7246 0.3990 Bcc 0.0211 2.825 1.008 0.942 0.5865 0.0089 0.8099 Baa -0.0097 -5.153 -1.839 -1.719 0.4792 0.8713 -0.1057 8 H(1) Bbb -0.0066 -3.504 -1.250 -1.169 -0.4912 0.3660 0.7904 Bcc 0.0162 8.657 3.089 2.888 0.7274 -0.3269 0.6034 Baa -0.0036 -1.933 -0.690 -0.645 0.7043 0.3736 -0.6036 9 H(1) Bbb -0.0028 -1.500 -0.535 -0.500 0.2381 0.6767 0.6967 Bcc 0.0064 3.433 1.225 1.145 0.6688 -0.6344 0.3877 Baa -0.0086 -1.149 -0.410 -0.383 0.1009 0.1952 0.9756 10 C(13) Bbb -0.0078 -1.052 -0.375 -0.351 0.7699 0.6057 -0.2008 Bcc 0.0164 2.201 0.786 0.734 -0.6301 0.7714 -0.0891 Baa -0.0092 -4.911 -1.752 -1.638 -0.0115 -0.4569 0.8894 11 H(1) Bbb -0.0071 -3.776 -1.348 -1.260 0.7191 0.6143 0.3248 Bcc 0.0163 8.687 3.100 2.898 0.6948 -0.6433 -0.3215 Baa -0.0164 -2.205 -0.787 -0.735 0.5545 0.1405 0.8202 12 C(13) Bbb -0.0076 -1.019 -0.364 -0.340 0.7658 -0.4720 -0.4368 Bcc 0.0240 3.224 1.150 1.075 0.3257 0.8703 -0.3693 Baa -0.0080 -4.290 -1.531 -1.431 0.8644 0.1687 0.4737 13 H(1) Bbb -0.0049 -2.590 -0.924 -0.864 -0.5027 0.2674 0.8221 Bcc 0.0129 6.880 2.455 2.295 -0.0120 0.9487 -0.3159 Baa -0.0038 -2.034 -0.726 -0.679 0.4455 0.2272 0.8660 14 H(1) Bbb -0.0027 -1.439 -0.513 -0.480 0.8332 0.2486 -0.4939 Bcc 0.0065 3.473 1.239 1.159 -0.3275 0.9416 -0.0786 Baa -0.0057 -3.052 -1.089 -1.018 -0.5718 -0.0951 0.8149 15 H(1) Bbb -0.0051 -2.700 -0.964 -0.901 0.8012 -0.2782 0.5297 Bcc 0.0108 5.753 2.053 1.919 0.1763 0.9558 0.2353 Baa -0.0026 0.191 0.068 0.064 0.2589 0.9641 0.0584 16 O(17) Bbb -0.0015 0.106 0.038 0.035 0.3072 -0.1395 0.9414 Bcc 0.0041 -0.297 -0.106 -0.099 0.9157 -0.2258 -0.3323 Baa -0.0013 0.096 0.034 0.032 -0.2697 -0.6674 0.6941 17 O(17) Bbb -0.0009 0.068 0.024 0.023 0.3117 0.6215 0.7187 Bcc 0.0023 -0.164 -0.059 -0.055 0.9111 -0.4102 -0.0404 Baa -0.0007 -0.377 -0.134 -0.126 0.2649 0.7574 -0.5968 18 H(1) Bbb -0.0007 -0.365 -0.130 -0.122 0.1737 0.5713 0.8022 Bcc 0.0014 0.742 0.265 0.248 0.9485 -0.3162 0.0198 Baa -0.8784 63.558 22.679 21.201 -0.3931 0.0514 0.9180 19 O(17) Bbb -0.7895 57.128 20.385 19.056 -0.5626 0.7762 -0.2844 Bcc 1.6679 -120.687 -43.064 -40.257 0.7273 0.6283 0.2762 Baa -1.5107 109.310 39.005 36.462 -0.5856 0.3602 0.7262 20 O(17) Bbb -1.4647 105.983 37.817 35.352 -0.3562 0.6904 -0.6297 Bcc 2.9753 -215.294 -76.822 -71.814 0.7282 0.6274 0.2760 --------------------------------------------------------------------------------- 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 --- -4.3015 -3.8673 -0.0014 -0.0009 -0.0008 4.4734 Low frequencies --- 38.8282 66.7693 115.2328 Diagonal vibrational polarizability: 27.3500602 29.0917113 78.2346965 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 -- 38.8221 66.7680 115.2322 Red. masses -- 5.1343 4.6034 6.3976 Frc consts -- 0.0046 0.0121 0.0501 IR Inten -- 2.4206 2.8236 1.1658 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.03 0.30 0.27 0.16 0.09 -0.15 0.04 -0.12 2 6 -0.05 0.05 0.23 0.14 0.08 0.03 -0.12 0.02 -0.08 3 1 -0.07 0.15 0.23 0.03 0.10 0.09 -0.11 -0.07 -0.08 4 1 -0.06 0.07 0.26 0.18 -0.01 -0.08 -0.15 0.05 -0.12 5 6 -0.02 -0.01 0.07 0.07 0.07 0.03 -0.07 0.07 0.01 6 1 0.03 -0.09 0.05 0.11 0.03 0.01 -0.10 0.15 0.02 7 6 0.00 -0.04 0.07 0.01 0.16 0.07 -0.03 0.03 0.01 8 1 -0.02 -0.04 0.05 -0.02 0.28 -0.02 -0.09 0.04 -0.05 9 1 0.03 -0.02 0.09 -0.05 0.20 0.21 -0.01 0.06 0.06 10 6 0.03 -0.12 0.07 0.08 0.07 0.04 0.05 -0.03 -0.04 11 1 0.07 -0.28 0.12 0.14 0.12 0.06 0.10 0.07 -0.03 12 6 -0.07 -0.01 0.20 0.20 -0.02 0.00 0.17 -0.14 -0.14 13 1 -0.11 0.17 0.14 0.16 -0.10 -0.01 0.06 -0.21 -0.19 14 1 -0.14 -0.04 0.36 0.29 0.04 -0.01 0.26 -0.07 -0.09 15 1 -0.03 -0.08 0.18 0.23 -0.08 -0.02 0.27 -0.22 -0.21 16 8 -0.08 0.10 -0.03 -0.02 0.00 0.00 -0.02 0.05 0.06 17 8 -0.08 0.02 -0.20 -0.26 -0.14 -0.09 -0.24 -0.06 0.03 18 1 -0.07 -0.02 -0.24 -0.21 -0.33 -0.09 -0.22 -0.20 0.15 19 8 0.13 -0.11 -0.13 0.00 0.00 0.00 -0.08 -0.12 -0.02 20 8 0.13 0.10 -0.21 -0.18 -0.15 -0.06 0.35 0.20 0.16 4 5 6 A A A Frequencies -- 170.9474 187.4017 225.7822 Red. masses -- 3.1944 3.6088 1.1198 Frc consts -- 0.0550 0.0747 0.0336 IR Inten -- 6.9913 6.3917 42.9919 Atom AN X Y Z X Y Z X Y Z 1 1 -0.35 -0.12 -0.26 0.28 0.09 0.19 -0.07 -0.03 -0.01 2 6 -0.11 -0.02 -0.09 0.15 0.06 0.09 -0.01 0.01 0.01 3 1 0.12 -0.15 -0.20 0.05 0.18 0.13 0.03 0.02 -0.01 4 1 -0.18 0.13 0.09 0.21 -0.04 0.05 -0.03 0.04 0.07 5 6 0.00 0.04 0.01 0.03 -0.01 -0.01 0.00 0.01 0.00 6 1 -0.10 0.15 0.07 -0.08 -0.09 0.08 0.00 -0.01 0.00 7 6 0.07 -0.08 -0.05 -0.03 0.02 -0.15 0.01 -0.01 -0.02 8 1 0.08 -0.18 0.02 -0.02 0.01 -0.14 0.00 -0.03 -0.02 9 1 0.14 -0.09 -0.15 -0.06 0.01 -0.15 0.01 -0.01 -0.04 10 6 0.01 -0.02 -0.02 -0.10 -0.02 -0.09 0.00 0.00 -0.02 11 1 -0.04 -0.07 -0.04 -0.20 -0.04 -0.14 -0.02 -0.01 -0.03 12 6 -0.08 0.07 0.05 -0.01 -0.04 0.12 0.02 -0.01 0.02 13 1 0.04 0.11 0.12 0.21 -0.05 0.25 0.36 -0.20 0.26 14 1 -0.17 0.00 -0.04 0.03 -0.03 -0.02 0.01 -0.07 -0.42 15 1 -0.19 0.17 0.13 -0.21 -0.06 0.29 -0.28 0.24 0.24 16 8 0.18 0.13 0.09 0.17 0.07 0.05 -0.01 0.00 0.00 17 8 -0.14 -0.06 -0.06 0.02 -0.02 -0.02 -0.03 0.01 0.06 18 1 -0.16 -0.18 0.41 -0.03 0.00 0.45 0.07 -0.18 -0.56 19 8 0.10 0.05 0.04 -0.22 -0.10 -0.08 0.01 0.00 -0.01 20 8 -0.02 -0.09 0.01 -0.01 0.05 0.03 0.01 0.01 -0.01 7 8 9 A A A Frequencies -- 234.0615 247.7837 264.6442 Red. masses -- 1.2185 1.6108 1.9634 Frc consts -- 0.0393 0.0583 0.0810 IR Inten -- 53.9255 0.4892 3.8974 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.01 -0.04 0.46 0.24 0.30 -0.23 -0.05 -0.19 2 6 0.03 0.02 0.00 0.01 0.06 0.00 0.11 0.09 0.03 3 1 0.10 0.03 -0.04 -0.45 0.14 0.25 0.54 0.20 -0.21 4 1 0.02 0.04 0.08 0.08 -0.16 -0.44 0.14 0.17 0.51 5 6 0.01 0.01 0.00 -0.02 0.03 -0.04 -0.03 0.02 -0.05 6 1 -0.02 0.00 0.02 -0.01 0.03 -0.05 -0.01 -0.05 -0.05 7 6 0.01 -0.01 -0.04 0.02 -0.02 -0.04 -0.02 0.02 -0.04 8 1 0.02 -0.02 -0.03 0.00 -0.07 -0.03 -0.05 0.02 -0.06 9 1 0.02 -0.01 -0.05 0.07 -0.01 -0.06 0.01 0.05 -0.01 10 6 -0.01 -0.01 -0.02 0.01 -0.04 -0.03 0.00 -0.04 -0.03 11 1 -0.03 -0.02 -0.03 0.00 -0.08 -0.03 -0.01 -0.07 -0.03 12 6 -0.04 0.01 0.01 -0.07 0.03 -0.01 -0.04 0.00 0.01 13 1 -0.29 0.22 -0.18 -0.05 0.08 -0.01 -0.02 0.05 0.01 14 1 -0.05 0.06 0.38 -0.15 -0.03 -0.01 -0.07 -0.02 0.03 15 1 0.18 -0.20 -0.14 -0.10 0.09 0.00 -0.06 0.01 0.03 16 8 0.05 0.03 0.02 -0.02 0.01 -0.02 -0.10 -0.04 -0.06 17 8 -0.02 0.00 0.05 -0.06 0.03 0.08 -0.05 0.04 0.06 18 1 0.11 -0.27 -0.68 -0.05 0.01 0.07 -0.09 0.16 0.28 19 8 -0.03 -0.02 0.00 0.07 0.00 0.01 0.05 -0.01 0.00 20 8 0.00 -0.03 0.03 0.05 -0.09 0.03 0.07 -0.09 0.05 10 11 12 A A A Frequencies -- 299.0990 349.7225 371.2281 Red. masses -- 2.6328 3.4002 2.6885 Frc consts -- 0.1388 0.2450 0.2183 IR Inten -- 1.2874 6.3842 1.1477 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 0.24 -0.26 -0.14 -0.13 0.04 -0.16 -0.19 0.15 2 6 0.15 0.00 -0.12 -0.10 -0.07 0.03 -0.06 0.05 0.06 3 1 0.21 -0.10 -0.14 -0.14 -0.17 0.06 -0.06 0.12 0.06 4 1 0.26 -0.19 -0.17 -0.19 0.04 -0.04 -0.18 0.26 0.16 5 6 -0.04 0.03 0.08 0.02 -0.02 0.06 0.12 0.03 -0.09 6 1 -0.09 0.06 0.11 0.02 -0.01 0.05 0.18 0.03 -0.13 7 6 -0.08 0.04 0.10 -0.08 0.14 0.02 0.09 0.08 0.07 8 1 -0.12 0.13 0.01 -0.19 0.36 -0.20 0.17 0.23 0.03 9 1 -0.09 0.09 0.22 -0.29 0.17 0.26 0.05 0.11 0.18 10 6 -0.03 -0.07 0.07 0.08 0.07 -0.10 0.02 -0.02 0.12 11 1 0.04 -0.08 0.11 0.12 0.03 -0.06 0.06 -0.03 0.14 12 6 -0.13 -0.04 -0.08 0.00 0.19 0.03 -0.12 0.02 -0.11 13 1 -0.09 -0.17 -0.03 0.11 0.37 0.07 -0.19 -0.08 -0.13 14 1 -0.24 -0.14 -0.31 -0.13 0.11 0.06 -0.30 -0.12 -0.27 15 1 -0.18 0.23 -0.10 -0.12 0.24 0.12 -0.08 0.35 -0.21 16 8 0.01 0.09 0.09 -0.02 -0.04 0.04 0.10 -0.02 -0.09 17 8 0.04 0.03 -0.11 0.07 -0.05 -0.06 -0.01 -0.03 0.05 18 1 0.06 0.00 -0.23 0.06 0.02 -0.04 0.00 -0.09 0.11 19 8 0.01 -0.07 0.02 -0.06 -0.04 -0.11 -0.07 -0.12 0.01 20 8 0.03 -0.03 0.01 0.12 -0.17 0.08 -0.02 0.02 -0.02 13 14 15 A A A Frequencies -- 423.4952 510.3513 617.5639 Red. masses -- 2.4485 3.9837 2.8423 Frc consts -- 0.2587 0.6113 0.6387 IR Inten -- 9.8364 6.2169 1.1576 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.10 -0.14 -0.04 0.19 0.07 0.01 0.06 -0.01 2 6 0.06 -0.02 -0.03 -0.07 0.27 -0.03 -0.01 0.03 -0.01 3 1 0.11 -0.15 -0.05 -0.11 0.41 -0.02 0.02 0.09 -0.03 4 1 0.09 -0.07 -0.08 -0.07 0.28 0.05 0.04 -0.03 0.04 5 6 0.03 0.03 0.09 -0.09 0.16 0.00 -0.04 0.00 0.00 6 1 0.10 0.04 0.04 -0.16 0.29 0.03 -0.08 0.03 0.02 7 6 0.12 -0.10 0.04 0.01 0.02 -0.01 0.02 -0.05 -0.07 8 1 0.19 -0.47 0.31 0.01 -0.31 0.19 -0.27 0.15 -0.39 9 1 0.30 -0.21 -0.38 0.28 0.00 -0.31 -0.06 0.09 0.32 10 6 0.08 0.06 0.01 -0.02 0.00 0.01 0.19 -0.15 -0.11 11 1 0.09 0.09 0.02 0.00 -0.02 0.03 0.06 0.07 -0.22 12 6 0.02 0.13 -0.02 -0.01 -0.02 0.00 0.05 0.05 -0.02 13 1 0.03 0.22 -0.02 -0.03 -0.06 -0.01 0.16 0.45 -0.03 14 1 -0.12 0.04 -0.02 0.00 -0.01 -0.03 -0.29 -0.15 0.12 15 1 0.00 0.25 -0.02 0.00 -0.01 -0.02 -0.08 0.21 0.06 16 8 -0.11 0.00 0.02 -0.03 -0.14 0.12 -0.03 -0.01 0.03 17 8 -0.04 0.04 0.00 0.16 -0.22 -0.08 0.01 -0.01 -0.01 18 1 -0.06 0.10 0.04 0.13 -0.07 -0.09 0.00 0.02 -0.02 19 8 -0.13 -0.10 -0.06 0.01 -0.01 -0.01 0.00 -0.08 0.15 20 8 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.11 0.12 -0.01 16 17 18 A A A Frequencies -- 641.7375 782.1962 842.0788 Red. masses -- 3.2392 4.5073 2.6951 Frc consts -- 0.7860 1.6248 1.1260 IR Inten -- 0.9335 2.7560 6.5140 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.05 -0.09 0.00 0.20 -0.08 0.14 -0.29 0.25 2 6 0.01 -0.02 0.02 -0.02 0.11 -0.04 0.00 -0.12 -0.02 3 1 -0.06 -0.48 0.10 0.03 0.14 -0.07 -0.03 0.34 -0.03 4 1 -0.21 0.25 -0.26 0.03 0.05 -0.01 0.11 -0.21 0.29 5 6 0.22 0.12 0.16 0.04 0.01 0.03 -0.07 -0.04 -0.11 6 1 0.28 0.02 0.13 0.22 0.13 -0.11 -0.23 0.22 -0.02 7 6 0.12 0.10 -0.11 0.02 -0.18 0.26 0.15 0.07 -0.06 8 1 -0.02 0.05 -0.18 -0.15 -0.01 0.05 0.25 0.19 -0.07 9 1 0.10 0.12 -0.03 -0.07 -0.12 0.49 0.22 0.15 0.06 10 6 -0.03 -0.08 -0.10 0.11 -0.12 -0.08 0.09 -0.06 0.06 11 1 -0.19 -0.12 -0.19 0.22 0.02 -0.03 0.02 -0.14 0.03 12 6 -0.10 -0.14 0.00 -0.03 -0.10 0.00 0.00 -0.05 0.03 13 1 -0.10 -0.12 0.00 0.14 0.17 0.06 -0.14 -0.13 -0.04 14 1 -0.11 -0.15 0.02 -0.15 -0.17 0.15 -0.13 -0.15 -0.05 15 1 -0.10 -0.16 0.00 -0.21 -0.20 0.17 0.10 0.16 -0.10 16 8 -0.12 -0.04 0.04 0.05 0.00 -0.08 -0.07 0.00 0.14 17 8 0.00 0.01 -0.01 0.00 -0.01 0.02 -0.01 0.03 -0.03 18 1 -0.03 0.11 0.03 0.01 -0.06 0.03 -0.02 0.09 -0.05 19 8 0.00 0.06 0.00 -0.14 0.23 -0.16 -0.07 0.11 -0.08 20 8 -0.02 0.02 0.01 -0.01 -0.02 0.05 0.00 -0.01 0.02 19 20 21 A A A Frequencies -- 890.8078 911.5558 952.8421 Red. masses -- 1.9815 1.7044 1.9959 Frc consts -- 0.9264 0.8344 1.0677 IR Inten -- 4.7997 2.7682 11.1011 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.04 -0.03 -0.07 0.42 -0.26 -0.05 -0.32 0.12 2 6 0.02 -0.07 0.05 -0.05 0.04 0.06 0.07 0.06 -0.07 3 1 0.01 -0.23 0.06 0.13 -0.24 -0.02 -0.18 0.01 0.07 4 1 -0.01 -0.05 -0.04 0.08 -0.20 -0.11 -0.22 0.49 -0.14 5 6 -0.07 0.05 0.00 -0.06 0.00 0.07 0.10 -0.04 -0.03 6 1 -0.06 -0.15 0.01 -0.05 -0.19 0.07 0.03 -0.14 0.03 7 6 -0.12 0.15 -0.02 0.05 -0.03 -0.09 -0.13 -0.07 -0.04 8 1 -0.07 -0.32 0.30 -0.03 0.10 -0.23 -0.25 -0.19 -0.04 9 1 0.20 0.07 -0.47 -0.04 0.03 0.11 -0.17 -0.11 -0.09 10 6 0.10 -0.05 0.02 0.03 -0.05 0.08 0.03 -0.08 0.07 11 1 0.27 0.04 0.11 -0.13 -0.25 0.02 0.01 -0.22 0.09 12 6 0.02 -0.08 0.02 0.03 0.05 0.06 0.07 0.06 0.05 13 1 0.00 0.18 -0.04 -0.22 -0.27 -0.05 -0.13 -0.12 -0.05 14 1 -0.33 -0.31 0.09 0.05 0.03 -0.17 0.00 -0.01 -0.11 15 1 -0.04 0.17 0.02 0.29 0.27 -0.21 0.25 0.29 -0.16 16 8 0.05 0.01 -0.08 0.01 0.01 -0.07 0.00 -0.04 0.06 17 8 0.01 -0.02 0.01 0.02 -0.05 0.02 -0.03 0.06 -0.03 18 1 0.02 -0.06 0.01 0.02 -0.02 0.02 -0.02 0.02 -0.02 19 8 -0.01 0.05 -0.01 -0.03 0.04 -0.04 -0.02 0.04 -0.02 20 8 -0.02 0.01 0.02 0.00 -0.01 0.01 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 1010.6032 1026.3822 1057.8461 Red. masses -- 2.4290 3.9598 1.4690 Frc consts -- 1.4616 2.4578 0.9686 IR Inten -- 1.3996 4.2271 8.8062 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.39 0.21 -0.03 -0.08 0.01 0.14 -0.02 0.12 2 6 0.07 -0.12 -0.01 0.03 0.07 -0.06 -0.04 -0.05 -0.04 3 1 -0.06 0.02 0.06 -0.07 0.03 0.00 0.02 0.32 -0.10 4 1 -0.01 0.02 0.13 -0.09 0.24 -0.12 0.11 -0.21 0.24 5 6 -0.01 0.13 0.00 0.07 -0.14 -0.05 0.05 0.05 0.07 6 1 0.04 0.32 -0.06 0.03 -0.26 0.00 0.15 0.38 -0.05 7 6 -0.03 0.00 0.06 -0.01 -0.05 -0.06 -0.03 -0.02 0.00 8 1 -0.30 -0.20 -0.01 0.25 0.19 -0.02 -0.28 -0.13 -0.12 9 1 0.23 0.10 0.07 -0.32 -0.17 -0.05 -0.28 -0.14 -0.06 10 6 -0.02 -0.11 -0.03 0.01 0.11 0.05 0.01 0.10 -0.03 11 1 -0.13 -0.27 -0.07 0.12 0.26 0.09 -0.13 0.09 -0.11 12 6 -0.01 0.11 -0.01 0.03 -0.10 0.02 0.02 -0.06 0.08 13 1 0.02 -0.16 0.04 -0.03 0.16 -0.06 -0.25 -0.13 -0.07 14 1 0.31 0.30 -0.12 -0.32 -0.31 0.11 -0.22 -0.23 -0.05 15 1 0.10 -0.10 -0.06 -0.06 0.16 0.04 0.15 0.25 -0.11 16 8 -0.05 0.13 -0.08 -0.15 0.27 0.00 0.01 -0.01 -0.04 17 8 0.05 -0.13 0.05 0.07 -0.20 0.09 0.00 0.01 0.00 18 1 0.02 0.03 0.03 -0.01 0.18 0.03 0.01 -0.04 0.02 19 8 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 -0.02 0.01 20 8 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.01 0.00 -0.01 25 26 27 A A A Frequencies -- 1133.0943 1137.4068 1169.3028 Red. masses -- 1.8639 2.2232 2.1727 Frc consts -- 1.4100 1.6946 1.7503 IR Inten -- 31.7382 5.7803 12.0745 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.24 -0.03 -0.06 -0.21 0.03 0.08 -0.02 0.07 2 6 -0.10 0.03 -0.03 0.07 0.00 0.00 -0.02 -0.04 0.00 3 1 0.08 0.30 -0.15 -0.10 -0.13 0.10 0.03 0.05 -0.03 4 1 0.11 -0.25 0.13 -0.11 0.24 -0.10 0.05 -0.12 0.12 5 6 0.11 -0.10 0.01 -0.09 0.02 0.00 0.06 0.11 0.05 6 1 0.21 -0.09 -0.06 -0.19 -0.11 0.08 -0.10 0.30 0.13 7 6 -0.05 0.09 -0.02 0.03 -0.05 -0.03 -0.03 -0.07 -0.16 8 1 0.03 -0.10 0.14 -0.26 -0.05 -0.23 -0.03 0.06 -0.23 9 1 -0.17 -0.10 -0.32 0.03 0.01 0.09 -0.27 -0.09 0.00 10 6 0.12 -0.05 -0.03 0.20 0.15 0.01 -0.01 -0.02 0.20 11 1 0.28 -0.26 0.10 0.27 0.26 0.03 0.33 0.10 0.40 12 6 -0.09 0.04 0.00 -0.16 -0.04 0.05 0.00 0.00 -0.10 13 1 0.01 -0.24 0.10 -0.17 -0.45 0.11 0.29 0.25 0.05 14 1 0.24 0.24 -0.08 0.15 0.14 -0.06 0.07 0.09 0.19 15 1 -0.01 -0.28 0.00 -0.05 -0.34 0.01 -0.23 -0.20 0.16 16 8 -0.02 0.03 0.02 0.01 -0.01 -0.02 -0.01 -0.02 -0.03 17 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 19 8 0.01 -0.02 0.00 -0.02 -0.02 0.01 -0.02 0.02 -0.02 20 8 -0.04 0.03 0.03 0.00 0.00 -0.01 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1203.8705 1230.9014 1278.5936 Red. masses -- 2.2827 2.6698 1.5706 Frc consts -- 1.9492 2.3832 1.5128 IR Inten -- 24.2545 8.3804 2.2981 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.25 0.17 -0.06 -0.05 -0.03 0.04 0.02 0.02 2 6 0.02 0.01 -0.15 0.04 -0.01 0.04 -0.03 0.00 -0.03 3 1 -0.25 0.42 -0.03 0.00 -0.20 0.08 0.01 0.11 -0.05 4 1 -0.09 0.25 0.19 -0.02 0.06 -0.08 0.02 -0.06 0.05 5 6 -0.07 -0.07 0.24 -0.03 0.06 -0.03 0.01 -0.03 -0.01 6 1 -0.23 -0.29 0.38 -0.11 0.34 -0.01 0.19 -0.40 -0.08 7 6 0.05 0.05 -0.02 0.00 -0.06 0.01 0.04 0.01 0.00 8 1 0.29 0.14 0.10 0.35 0.26 0.06 -0.57 -0.28 -0.25 9 1 0.07 0.07 0.02 -0.27 -0.16 0.00 0.37 0.20 0.12 10 6 -0.03 -0.03 -0.02 -0.03 0.05 -0.09 -0.03 0.07 0.07 11 1 0.00 -0.12 0.01 0.38 -0.43 0.22 -0.14 -0.08 0.03 12 6 0.01 0.00 -0.01 0.02 -0.01 0.03 0.02 -0.02 -0.04 13 1 0.03 0.06 -0.01 -0.08 0.00 -0.04 0.06 0.10 -0.03 14 1 0.00 0.00 0.00 -0.05 -0.07 -0.06 -0.03 -0.03 0.12 15 1 -0.01 0.02 0.00 0.05 0.07 -0.02 -0.12 0.02 0.07 16 8 0.03 -0.01 -0.11 0.00 -0.01 0.00 0.00 0.01 0.02 17 8 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.10 0.05 0.00 0.01 -0.01 0.00 -0.01 0.01 19 8 0.01 -0.01 -0.01 0.12 -0.08 -0.14 0.06 -0.04 -0.10 20 8 -0.02 0.01 0.02 -0.13 0.08 0.17 -0.05 0.03 0.08 31 32 33 A A A Frequencies -- 1331.1228 1371.6045 1381.1103 Red. masses -- 1.3442 1.2754 1.3547 Frc consts -- 1.4033 1.4137 1.5224 IR Inten -- 5.0445 5.5184 14.7952 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.05 0.04 0.01 -0.16 0.09 -0.12 0.07 -0.17 2 6 -0.04 -0.02 -0.01 0.01 0.00 -0.03 0.04 0.01 0.03 3 1 0.06 0.08 -0.07 -0.09 -0.07 0.03 -0.07 0.09 0.07 4 1 0.02 -0.09 0.07 0.06 -0.06 0.13 -0.07 0.15 -0.13 5 6 0.06 0.05 0.00 -0.09 0.09 0.02 -0.05 -0.12 0.04 6 1 0.03 -0.25 0.06 0.59 -0.41 -0.40 0.24 0.52 -0.25 7 6 -0.07 -0.06 -0.03 0.03 -0.01 -0.01 0.03 0.03 -0.04 8 1 0.14 0.10 0.02 0.10 0.11 -0.04 -0.13 -0.06 -0.09 9 1 0.43 0.23 0.20 -0.21 -0.12 -0.05 0.12 0.07 -0.03 10 6 -0.06 -0.03 -0.06 -0.02 0.00 -0.01 -0.04 -0.04 0.01 11 1 0.47 0.47 0.17 0.16 -0.14 0.11 0.21 0.30 0.10 12 6 -0.01 0.01 0.07 0.01 0.00 0.00 -0.01 -0.01 0.02 13 1 -0.12 -0.06 0.00 0.00 0.02 -0.01 0.01 0.07 0.01 14 1 0.04 0.02 -0.14 -0.01 -0.01 -0.02 0.10 0.07 -0.04 15 1 0.15 0.12 -0.09 0.00 -0.02 0.01 0.06 0.09 -0.06 16 8 0.00 0.00 0.01 -0.01 0.00 0.04 -0.02 0.02 -0.01 17 8 0.00 0.00 0.00 0.02 0.01 -0.01 0.02 0.02 0.00 18 1 -0.02 0.06 -0.01 0.07 -0.27 0.09 0.12 -0.46 0.16 19 8 0.01 0.00 0.00 -0.02 0.01 0.03 0.01 0.00 -0.01 20 8 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 1401.5466 1402.8539 1417.6209 Red. masses -- 1.3190 1.2707 1.4222 Frc consts -- 1.5266 1.4733 1.6840 IR Inten -- 10.3039 52.3762 21.3189 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.08 0.02 0.03 -0.11 0.13 0.04 0.21 -0.15 2 6 0.01 0.01 -0.01 -0.02 0.02 -0.01 0.01 -0.06 0.02 3 1 -0.07 -0.06 0.04 0.07 -0.13 -0.04 -0.03 0.22 0.01 4 1 0.04 -0.03 0.05 0.09 -0.15 0.02 -0.14 0.19 -0.01 5 6 -0.04 0.02 0.01 0.04 0.04 -0.03 0.00 0.02 0.01 6 1 0.12 -0.08 -0.09 -0.17 -0.12 0.14 0.16 0.02 -0.10 7 6 0.04 0.04 0.00 -0.05 -0.02 0.01 -0.08 -0.05 -0.02 8 1 0.01 -0.06 0.04 0.17 0.06 0.11 0.19 0.13 0.06 9 1 -0.33 -0.15 -0.08 -0.03 -0.01 0.01 0.21 0.10 0.06 10 6 0.01 -0.08 0.03 0.05 -0.01 0.03 0.06 0.07 0.01 11 1 -0.16 0.57 -0.18 -0.33 0.22 -0.24 -0.18 -0.32 -0.07 12 6 -0.05 -0.02 0.02 -0.03 -0.01 0.00 -0.06 -0.11 0.00 13 1 0.11 0.18 0.08 0.07 0.03 0.05 0.15 0.40 0.04 14 1 0.23 0.16 -0.08 0.07 0.06 0.01 0.38 0.20 -0.02 15 1 0.14 0.14 -0.16 0.05 0.03 -0.06 0.04 0.33 -0.16 16 8 0.03 -0.01 0.01 -0.05 0.01 0.00 0.00 0.00 0.01 17 8 -0.02 -0.02 0.00 0.03 0.03 -0.01 0.00 0.00 0.00 18 1 -0.11 0.41 -0.15 0.18 -0.67 0.24 -0.02 0.06 -0.02 19 8 0.04 -0.01 -0.06 0.02 -0.01 -0.04 -0.01 0.00 0.01 20 8 -0.02 0.01 0.04 -0.02 0.01 0.03 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1419.6028 1435.1437 1472.7814 Red. masses -- 1.3177 1.3975 1.0788 Frc consts -- 1.5646 1.6959 1.3787 IR Inten -- 7.4303 6.5969 7.9414 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.24 0.22 -0.04 -0.32 0.27 -0.13 -0.04 -0.10 2 6 -0.02 0.08 -0.02 -0.01 0.11 -0.03 0.01 -0.01 0.02 3 1 0.09 -0.29 -0.04 0.04 -0.38 -0.01 -0.03 0.15 0.02 4 1 0.17 -0.22 -0.01 0.21 -0.24 0.05 0.01 -0.05 -0.12 5 6 0.01 -0.03 -0.02 -0.02 -0.07 0.06 0.00 0.01 -0.01 6 1 -0.24 -0.01 0.16 0.28 0.31 -0.19 0.01 -0.05 -0.01 7 6 0.06 0.03 0.03 -0.08 -0.02 -0.06 0.01 0.02 -0.07 8 1 -0.23 -0.15 -0.07 0.21 0.03 0.11 0.14 -0.53 0.37 9 1 -0.07 -0.04 0.01 0.28 0.21 0.16 -0.29 0.17 0.58 10 6 -0.04 0.02 -0.04 0.04 0.03 0.02 0.00 0.01 -0.01 11 1 0.28 -0.22 0.19 -0.14 -0.06 -0.07 0.01 -0.04 0.01 12 6 -0.03 -0.07 0.03 0.00 0.00 -0.02 0.01 0.00 0.00 13 1 0.02 0.37 -0.03 0.02 -0.11 0.02 -0.11 0.03 -0.07 14 1 0.30 0.14 -0.15 -0.05 -0.01 0.12 0.02 0.00 -0.07 15 1 0.05 0.26 -0.11 -0.05 -0.01 0.03 -0.07 -0.03 0.07 16 8 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.07 0.02 -0.06 0.22 -0.08 0.01 -0.03 0.01 19 8 -0.02 0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 20 8 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.6025 1495.1635 1506.2950 Red. masses -- 1.0500 1.0531 1.0515 Frc consts -- 1.3765 1.3870 1.4057 IR Inten -- 4.5629 10.2820 5.0600 Atom AN X Y Z X Y Z X Y Z 1 1 0.52 0.26 0.30 0.13 0.07 0.07 0.00 -0.08 0.07 2 6 -0.03 -0.02 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.02 3 1 0.30 -0.32 -0.16 0.09 -0.06 -0.05 0.18 0.10 -0.10 4 1 -0.24 0.38 0.18 -0.07 0.10 0.03 -0.04 0.00 -0.21 5 6 -0.03 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 6 1 0.03 0.07 -0.07 -0.02 -0.02 0.00 0.01 -0.02 0.00 7 6 0.01 0.01 -0.02 0.02 0.01 0.00 0.01 0.00 -0.01 8 1 0.01 -0.12 0.07 0.00 -0.08 0.05 -0.02 -0.07 0.02 9 1 -0.07 0.03 0.10 -0.10 -0.01 0.06 -0.02 0.03 0.08 10 6 0.00 0.00 0.01 -0.01 -0.01 -0.03 -0.02 0.02 -0.01 11 1 -0.01 0.02 0.00 0.10 0.04 0.02 0.03 -0.08 0.05 12 6 0.00 0.01 0.01 -0.01 -0.01 -0.04 -0.05 0.02 0.00 13 1 -0.05 0.11 -0.04 0.09 -0.42 0.11 0.52 -0.02 0.34 14 1 -0.02 -0.03 -0.18 0.10 0.15 0.65 -0.28 -0.15 0.06 15 1 0.01 -0.14 0.03 -0.11 0.49 -0.03 0.45 -0.15 -0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.03 0.01 0.01 -0.02 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.01 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 43 44 45 A A A Frequencies -- 1511.4227 3028.6373 3061.6891 Red. masses -- 1.0571 1.0844 1.0349 Frc consts -- 1.4228 5.8603 5.7154 IR Inten -- 6.6180 37.1319 11.3102 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.24 -0.21 0.03 -0.01 -0.03 0.00 0.00 0.00 2 6 0.02 0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 3 1 -0.49 -0.28 0.27 -0.02 -0.01 -0.04 0.00 0.00 0.00 4 1 0.10 0.01 0.60 -0.05 -0.03 0.01 0.00 0.00 0.00 5 6 0.03 -0.01 -0.03 -0.05 -0.01 -0.07 0.00 0.00 0.00 6 1 -0.07 0.03 0.03 0.57 0.10 0.80 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 -0.02 -0.10 0.05 0.04 -0.04 -0.06 0.02 -0.02 -0.03 9 1 0.01 0.05 0.10 -0.03 0.07 -0.03 -0.02 0.04 -0.02 10 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 -0.04 0.02 0.00 0.00 0.01 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.04 -0.01 13 1 0.17 -0.01 0.11 0.00 0.00 0.00 -0.30 0.09 0.50 14 1 -0.09 -0.05 0.03 0.00 0.00 0.00 0.32 -0.46 0.06 15 1 0.15 -0.04 -0.13 0.00 0.00 0.00 -0.37 -0.08 -0.43 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 0.01 -0.03 0.01 0.01 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 -- 3066.7784 3081.1909 3107.8709 Red. masses -- 1.0354 1.0628 1.0866 Frc consts -- 5.7373 5.9446 6.1834 IR Inten -- 12.3798 8.1308 3.9626 Atom AN X Y Z X Y Z X Y Z 1 1 -0.35 0.27 0.37 -0.02 0.01 0.02 0.00 0.00 0.00 2 6 0.01 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.26 -0.05 -0.49 -0.03 -0.01 -0.05 0.00 0.00 -0.01 4 1 0.50 0.31 -0.07 0.03 0.02 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 6 1 0.01 0.00 0.02 0.07 0.01 0.09 0.00 0.00 0.01 7 6 0.00 0.00 0.01 0.02 0.01 -0.07 -0.01 0.02 -0.01 8 1 0.03 -0.03 -0.05 -0.41 0.36 0.57 0.01 0.00 -0.01 9 1 -0.02 0.03 -0.01 0.20 -0.50 0.20 0.08 -0.20 0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.01 -0.07 11 1 0.00 0.00 0.00 0.06 -0.02 -0.10 -0.48 0.14 0.80 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 13 1 0.00 0.00 0.00 -0.03 0.01 0.05 0.09 -0.03 -0.15 14 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.05 -0.06 0.01 15 1 0.00 0.00 0.00 -0.03 -0.01 -0.03 -0.07 -0.01 -0.08 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 -- 3127.2314 3144.5641 3147.0650 Red. masses -- 1.1015 1.1026 1.1033 Frc consts -- 6.3466 6.4235 6.4378 IR Inten -- 3.6588 13.3110 13.6800 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.02 -0.02 0.02 -0.02 -0.02 0.29 -0.24 -0.31 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.01 0.02 3 1 -0.01 0.00 -0.02 0.00 0.00 0.01 0.04 0.01 0.10 4 1 0.02 0.01 0.00 0.04 0.02 -0.01 0.48 0.31 -0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 7 6 0.05 -0.08 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 8 1 -0.30 0.26 0.43 -0.03 0.03 0.05 -0.01 0.01 0.01 9 1 -0.26 0.66 -0.29 -0.04 0.11 -0.05 -0.01 0.01 -0.01 10 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 11 1 -0.08 0.02 0.14 -0.02 0.00 0.03 -0.07 0.02 0.12 12 6 -0.01 0.01 0.00 0.07 -0.04 0.04 0.01 -0.02 -0.05 13 1 0.06 -0.02 -0.11 -0.02 0.00 0.07 -0.26 0.07 0.42 14 1 0.08 -0.12 0.02 -0.41 0.60 -0.07 -0.10 0.15 -0.03 15 1 0.03 0.01 0.03 -0.42 -0.10 -0.49 0.22 0.04 0.24 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 -- 3147.5279 3150.1264 3835.9663 Red. masses -- 1.1029 1.1021 1.0685 Frc consts -- 6.4376 6.4433 9.2634 IR Inten -- 18.5029 13.9820 43.9813 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 0.19 0.25 -0.32 0.25 0.32 0.00 0.00 0.00 2 6 0.06 0.01 -0.02 -0.02 -0.04 -0.08 0.00 0.00 0.00 3 1 -0.05 -0.01 -0.12 0.39 0.06 0.71 0.00 0.00 0.00 4 1 -0.41 -0.26 0.06 0.21 0.13 -0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.01 0.00 -0.02 0.04 0.00 0.06 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.03 0.05 -0.02 0.01 0.02 0.00 0.00 0.00 9 1 -0.02 0.06 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.10 0.02 0.16 -0.01 0.00 0.01 0.00 0.00 0.00 12 6 0.02 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.30 0.08 0.50 -0.01 0.00 0.02 0.00 0.00 0.00 14 1 -0.15 0.22 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.23 0.04 0.25 0.01 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.97 0.23 0.08 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 -- 742.873131660.758052144.26485 X 0.99825 0.05895 0.00474 Y -0.05893 0.99826 -0.00338 Z -0.00493 0.00309 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11659 0.05215 0.04039 Rotational constants (GHZ): 2.42941 1.08670 0.84166 Zero-point vibrational energy 436210.1 (Joules/Mol) 104.25672 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 55.86 96.06 165.79 245.95 269.63 (Kelvin) 324.85 336.76 356.51 380.76 430.34 503.17 534.11 609.31 734.28 888.54 923.32 1125.40 1211.56 1281.67 1311.52 1370.93 1454.03 1476.73 1522.00 1630.27 1636.47 1682.36 1732.10 1770.99 1839.61 1915.19 1973.43 1987.11 2016.51 2018.39 2039.64 2042.49 2064.85 2119.00 2146.08 2151.20 2167.22 2174.60 4357.53 4405.08 4412.40 4433.14 4471.53 4499.38 4524.32 4527.92 4528.59 4532.32 5519.09 Zero-point correction= 0.166144 (Hartree/Particle) Thermal correction to Energy= 0.177023 Thermal correction to Enthalpy= 0.177967 Thermal correction to Gibbs Free Energy= 0.128839 Sum of electronic and zero-point Energies= -497.700052 Sum of electronic and thermal Energies= -497.689173 Sum of electronic and thermal Enthalpies= -497.688229 Sum of electronic and thermal Free Energies= -497.737357 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.083 38.297 103.398 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.360 Vibrational 109.306 32.336 32.047 Vibration 1 0.594 1.981 5.318 Vibration 2 0.598 1.970 4.246 Vibration 3 0.608 1.937 3.179 Vibration 4 0.626 1.878 2.425 Vibration 5 0.632 1.857 2.253 Vibration 6 0.650 1.802 1.912 Vibration 7 0.654 1.789 1.848 Vibration 8 0.661 1.766 1.746 Vibration 9 0.671 1.738 1.631 Vibration 10 0.692 1.675 1.422 Vibration 11 0.727 1.576 1.167 Vibration 12 0.743 1.531 1.075 Vibration 13 0.786 1.419 0.880 Vibration 14 0.865 1.227 0.633 Vibration 15 0.977 0.995 0.420 Q Log10(Q) Ln(Q) Total Bot 0.547489D-59 -59.261624 -136.454933 Total V=0 0.144210D+18 17.158994 39.510045 Vib (Bot) 0.762038D-73 -73.118023 -168.360471 Vib (Bot) 1 0.533001D+01 0.726728 1.673354 Vib (Bot) 2 0.309027D+01 0.489996 1.128258 Vib (Bot) 3 0.177536D+01 0.249287 0.574005 Vib (Bot) 4 0.117851D+01 0.071334 0.164253 Vib (Bot) 5 0.106898D+01 0.028969 0.066703 Vib (Bot) 6 0.873935D+00 -0.058521 -0.134749 Vib (Bot) 7 0.839975D+00 -0.075733 -0.174383 Vib (Bot) 8 0.788494D+00 -0.103202 -0.237631 Vib (Bot) 9 0.732247D+00 -0.135343 -0.311638 Vib (Bot) 10 0.636154D+00 -0.196438 -0.452314 Vib (Bot) 11 0.527655D+00 -0.277650 -0.639313 Vib (Bot) 12 0.490012D+00 -0.309793 -0.713325 Vib (Bot) 13 0.413510D+00 -0.383514 -0.883075 Vib (Bot) 14 0.319069D+00 -0.496116 -1.142348 Vib (Bot) 15 0.237411D+00 -0.624499 -1.437962 Vib (V=0) 0.200722D+04 3.302595 7.604507 Vib (V=0) 1 0.585341D+01 0.767409 1.767025 Vib (V=0) 2 0.363046D+01 0.559961 1.289359 Vib (V=0) 3 0.234443D+01 0.370037 0.852041 Vib (V=0) 4 0.178019D+01 0.250467 0.576721 Vib (V=0) 5 0.168013D+01 0.225344 0.518873 Vib (V=0) 6 0.150686D+01 0.178072 0.410026 Vib (V=0) 7 0.147753D+01 0.169535 0.390370 Vib (V=0) 8 0.143366D+01 0.156446 0.360231 Vib (V=0) 9 0.138667D+01 0.141973 0.326906 Vib (V=0) 10 0.130913D+01 0.116983 0.269363 Vib (V=0) 11 0.122692D+01 0.088818 0.204511 Vib (V=0) 12 0.120008D+01 0.079210 0.182388 Vib (V=0) 13 0.114884D+01 0.060259 0.138751 Vib (V=0) 14 0.109313D+01 0.038672 0.089046 Vib (V=0) 15 0.105350D+01 0.022635 0.052119 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.582232D+06 5.765096 13.274624 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005429 -0.000004716 -0.000006189 2 6 0.000007060 -0.000006840 0.000005377 3 1 0.000001973 0.000001615 0.000005363 4 1 -0.000004899 -0.000005329 0.000003316 5 6 -0.000026944 0.000021288 0.000044602 6 1 -0.000005051 -0.000001883 -0.000007684 7 6 0.000008518 0.000004042 0.000006871 8 1 0.000002750 -0.000002768 -0.000001927 9 1 -0.000004361 0.000012753 -0.000003497 10 6 -0.000020761 0.000018204 -0.000008582 11 1 -0.000000983 0.000005882 -0.000007503 12 6 -0.000013012 0.000010559 -0.000000524 13 1 -0.000003361 -0.000005019 -0.000001080 14 1 -0.000001931 0.000014091 -0.000005236 15 1 0.000003010 0.000001937 0.000005957 16 8 0.000019379 -0.000031659 -0.000027271 17 8 0.000035120 0.000024685 -0.000003755 18 1 -0.000036234 -0.000010640 -0.000002908 19 8 0.000011927 -0.000023986 0.000021194 20 8 0.000022369 -0.000022216 -0.000016523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044602 RMS 0.000014883 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058104 RMS 0.000010842 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 --- 0.00197 0.00249 0.00284 0.00344 0.00586 Eigenvalues --- 0.00708 0.01118 0.03458 0.03706 0.03768 Eigenvalues --- 0.03920 0.04419 0.04431 0.04542 0.04556 Eigenvalues --- 0.05558 0.05990 0.06751 0.06991 0.07650 Eigenvalues --- 0.10807 0.12466 0.12479 0.13454 0.13535 Eigenvalues --- 0.14318 0.14860 0.17316 0.18229 0.18684 Eigenvalues --- 0.19269 0.20367 0.22650 0.24794 0.27368 Eigenvalues --- 0.28693 0.30147 0.31351 0.32352 0.33393 Eigenvalues --- 0.33608 0.34225 0.34330 0.34398 0.34453 Eigenvalues --- 0.34533 0.34718 0.34961 0.35073 0.35666 Eigenvalues --- 0.36886 0.43813 0.52757 0.53570 Angle between quadratic step and forces= 73.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019487 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 2.05786 -0.00001 0.00000 -0.00003 -0.00003 2.05784 R2 2.05717 0.00000 0.00000 -0.00001 -0.00001 2.05716 R3 2.05704 -0.00001 0.00000 -0.00002 -0.00002 2.05702 R4 2.86719 -0.00002 0.00000 -0.00006 -0.00006 2.86713 R5 2.06922 -0.00001 0.00000 -0.00004 -0.00004 2.06918 R6 2.88338 -0.00001 0.00000 -0.00006 -0.00006 2.88332 R7 2.69737 0.00004 0.00000 0.00017 0.00017 2.69754 R8 2.06196 0.00000 0.00000 -0.00001 -0.00001 2.06196 R9 2.05891 -0.00001 0.00000 -0.00004 -0.00004 2.05888 R10 2.87014 0.00001 0.00000 0.00005 0.00005 2.87019 R11 2.05914 0.00001 0.00000 0.00002 0.00002 2.05915 R12 2.86121 -0.00001 0.00000 -0.00001 -0.00001 2.86120 R13 2.77593 -0.00006 0.00000 -0.00021 -0.00021 2.77571 R14 2.05845 0.00000 0.00000 -0.00001 -0.00001 2.05844 R15 2.05820 -0.00001 0.00000 -0.00003 -0.00003 2.05817 R16 2.05770 -0.00001 0.00000 -0.00002 -0.00002 2.05767 R17 2.69446 -0.00002 0.00000 -0.00007 -0.00007 2.69439 R18 1.81809 -0.00004 0.00000 -0.00007 -0.00007 1.81802 R19 2.45438 -0.00003 0.00000 -0.00004 -0.00004 2.45434 A1 1.88348 0.00000 0.00000 -0.00003 -0.00003 1.88345 A2 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A3 1.91412 0.00000 0.00000 0.00003 0.00003 1.91415 A4 1.89689 0.00000 0.00000 0.00000 0.00000 1.89689 A5 1.94072 0.00000 0.00000 0.00000 0.00000 1.94072 A6 1.92612 0.00000 0.00000 -0.00001 -0.00001 1.92612 A7 1.90989 0.00000 0.00000 0.00003 0.00003 1.90991 A8 2.01023 0.00000 0.00000 0.00005 0.00005 2.01027 A9 1.82412 -0.00001 0.00000 -0.00004 -0.00004 1.82408 A10 1.88289 0.00000 0.00000 0.00005 0.00005 1.88294 A11 1.88740 0.00000 0.00000 -0.00004 -0.00004 1.88736 A12 1.94593 0.00000 0.00000 -0.00005 -0.00005 1.94588 A13 1.91101 0.00000 0.00000 0.00001 0.00001 1.91103 A14 1.88408 0.00000 0.00000 -0.00001 -0.00001 1.88407 A15 2.01904 0.00000 0.00000 0.00000 0.00000 2.01904 A16 1.86581 0.00000 0.00000 -0.00002 -0.00002 1.86580 A17 1.89906 0.00000 0.00000 -0.00002 -0.00002 1.89904 A18 1.87875 0.00000 0.00000 0.00003 0.00003 1.87878 A19 1.92721 0.00000 0.00000 0.00002 0.00002 1.92723 A20 1.97681 0.00001 0.00000 -0.00001 -0.00001 1.97680 A21 1.94015 0.00000 0.00000 -0.00004 -0.00004 1.94011 A22 1.93352 0.00000 0.00000 0.00002 0.00002 1.93354 A23 1.77158 0.00000 0.00000 0.00002 0.00002 1.77160 A24 1.90394 -0.00001 0.00000 0.00000 0.00000 1.90395 A25 1.92826 0.00001 0.00000 0.00009 0.00009 1.92835 A26 1.90921 -0.00001 0.00000 -0.00009 -0.00009 1.90912 A27 1.93273 0.00000 0.00000 0.00001 0.00001 1.93273 A28 1.89839 0.00000 0.00000 0.00001 0.00001 1.89840 A29 1.90012 0.00000 0.00000 -0.00001 -0.00001 1.90011 A30 1.89449 0.00000 0.00000 -0.00001 -0.00001 1.89448 A31 1.89396 0.00000 0.00000 0.00000 0.00000 1.89397 A32 1.76554 0.00000 0.00000 0.00004 0.00004 1.76558 A33 1.96916 -0.00004 0.00000 -0.00008 -0.00008 1.96908 D1 -1.17910 0.00000 0.00000 -0.00021 -0.00021 -1.17932 D2 0.94508 0.00000 0.00000 -0.00010 -0.00010 0.94499 D3 3.08621 0.00000 0.00000 -0.00016 -0.00016 3.08604 D4 3.02234 0.00000 0.00000 -0.00020 -0.00020 3.02214 D5 -1.13665 0.00000 0.00000 -0.00008 -0.00008 -1.13674 D6 1.00447 0.00000 0.00000 -0.00014 -0.00014 1.00432 D7 0.91593 0.00000 0.00000 -0.00019 -0.00019 0.91574 D8 3.04012 0.00000 0.00000 -0.00008 -0.00008 3.04004 D9 -1.10194 0.00000 0.00000 -0.00014 -0.00014 -1.10209 D10 -1.09881 0.00000 0.00000 -0.00008 -0.00008 -1.09889 D11 -3.12397 0.00000 0.00000 -0.00006 -0.00006 -3.12403 D12 1.05402 0.00000 0.00000 -0.00009 -0.00009 1.05393 D13 1.03990 0.00000 0.00000 0.00002 0.00002 1.03992 D14 -0.98526 0.00000 0.00000 0.00004 0.00004 -0.98522 D15 -3.09046 0.00000 0.00000 0.00001 0.00001 -3.09045 D16 3.10980 0.00000 0.00000 -0.00002 -0.00002 3.10978 D17 1.08464 0.00000 0.00000 0.00000 0.00000 1.08464 D18 -1.02056 0.00000 0.00000 -0.00004 -0.00004 -1.02059 D19 3.00556 0.00000 0.00000 -0.00033 -0.00033 3.00522 D20 0.97204 0.00000 0.00000 -0.00033 -0.00033 0.97172 D21 -1.09516 -0.00001 0.00000 -0.00033 -0.00033 -1.09549 D22 0.63453 0.00000 0.00000 0.00005 0.00005 0.63457 D23 2.81448 0.00001 0.00000 0.00008 0.00008 2.81456 D24 -1.31779 0.00000 0.00000 0.00004 0.00004 -1.31775 D25 2.79362 0.00000 0.00000 0.00005 0.00005 2.79367 D26 -1.30962 0.00001 0.00000 0.00008 0.00008 -1.30954 D27 0.84130 0.00000 0.00000 0.00004 0.00004 0.84134 D28 -1.47355 0.00000 0.00000 0.00004 0.00004 -1.47352 D29 0.70640 0.00001 0.00000 0.00007 0.00007 0.70646 D30 2.85731 0.00000 0.00000 0.00003 0.00003 2.85734 D31 0.96832 -0.00001 0.00000 -0.00034 -0.00034 0.96798 D32 -1.12099 0.00000 0.00000 -0.00035 -0.00035 -1.12134 D33 3.07495 0.00000 0.00000 -0.00029 -0.00029 3.07466 D34 -3.13832 0.00000 0.00000 -0.00032 -0.00032 -3.13864 D35 1.05556 0.00000 0.00000 -0.00033 -0.00033 1.05523 D36 -1.03169 0.00000 0.00000 -0.00026 -0.00026 -1.03196 D37 -1.20241 0.00000 0.00000 -0.00028 -0.00028 -1.20269 D38 2.99147 0.00000 0.00000 -0.00029 -0.00029 2.99117 D39 0.90421 0.00000 0.00000 -0.00023 -0.00023 0.90399 D40 -1.04702 0.00000 0.00000 -0.00036 -0.00036 -1.04738 D41 -3.09649 0.00000 0.00000 -0.00037 -0.00037 -3.09687 D42 1.14511 0.00000 0.00000 -0.00040 -0.00040 1.14470 D43 -1.92093 0.00000 0.00000 0.00022 0.00022 -1.92071 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000660 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-2.200864D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5173 -DE/DX = 0.0 ! ! R5 R(5,6) 1.095 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5258 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4274 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0911 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0895 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5188 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0896 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5141 -DE/DX = 0.0 ! ! R13 R(10,19) 1.469 -DE/DX = -0.0001 ! ! R14 R(12,13) 1.0893 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0892 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0889 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4258 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9621 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2988 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.9155 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.9528 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.6709 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6835 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.195 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3588 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4284 -DE/DX = 0.0 ! ! A8 A(2,5,7) 115.1775 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.5144 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.8816 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.1398 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.4936 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.493 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.9497 -DE/DX = 0.0 ! ! A15 A(5,7,10) 115.6822 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.9033 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.8084 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.6445 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.4211 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.2628 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.1627 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.7824 -DE/DX = 0.0 ! ! A23 A(11,10,19) 101.504 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.0879 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.481 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.3896 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.737 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.7699 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.869 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.546 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.5161 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.158 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.8246 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -67.5577 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 54.1494 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 176.8266 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 173.1674 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -65.1255 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 57.5517 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 52.4789 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 174.186 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -63.1368 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -62.957 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -178.9901 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 60.3909 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 59.5818 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -56.4512 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -177.0702 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 178.1784 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 62.1453 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -58.4737 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 172.2058 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 55.694 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -62.748 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 36.3557 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 161.2578 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -75.5039 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 160.0625 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -75.0355 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 48.2029 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -84.4283 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 40.4737 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 163.7121 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 55.4808 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -64.2278 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 176.1816 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -179.8125 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 60.4789 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -59.1118 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -68.893 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 171.3984 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 51.8077 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -59.9896 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -177.4161 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 65.6097 -DE/DX = 0.0 ! ! 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BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 3 days 3 hours 26 minutes 26.8 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 22:27:06 2017.