Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224589/Gau-130228.inp" -scrdir="/scratch/7224589/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 130243. 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-r038.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 1.91498 2.50004 0.43631 6 2.29712 1.50563 0.17821 1 2.52321 1.49711 -0.89291 1 3.22421 1.33922 0.73792 6 1.26368 0.43687 0.52753 1 1.08759 0.44173 1.61154 6 -0.06372 0.62826 -0.21651 1 0.13344 0.70237 -1.2918 1 -0.50584 1.57994 0.10174 6 -1.07889 -0.49275 0.01758 1 -0.70626 -1.43221 -0.39886 6 -1.53898 -0.6861 1.45579 1 -1.91487 0.2509 1.87887 1 -0.7049 -1.04514 2.06748 1 -2.33648 -1.43508 1.50234 8 1.78568 -0.89826 0.37071 8 2.00777 -1.13985 -1.05501 1 2.96029 -1.34082 -1.04595 8 -2.25437 -0.24537 -0.85169 8 -2.90791 0.85728 -0.52429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0961 estimate D2E/DX2 ! ! R2 R(2,3) 1.0947 estimate D2E/DX2 ! ! R3 R(2,4) 1.0957 estimate D2E/DX2 ! ! R4 R(2,5) 1.5272 estimate D2E/DX2 ! ! R5 R(5,6) 1.0982 estimate D2E/DX2 ! ! R6 R(5,7) 1.5337 estimate D2E/DX2 ! ! R7 R(5,16) 1.4421 estimate D2E/DX2 ! ! R8 R(7,8) 1.0957 estimate D2E/DX2 ! ! R9 R(7,9) 1.0966 estimate D2E/DX2 ! ! R10 R(7,10) 1.5304 estimate D2E/DX2 ! ! R11 R(10,11) 1.0931 estimate D2E/DX2 ! ! R12 R(10,12) 1.5223 estimate D2E/DX2 ! ! R13 R(10,19) 1.4828 estimate D2E/DX2 ! ! R14 R(12,13) 1.0947 estimate D2E/DX2 ! ! R15 R(12,14) 1.0949 estimate D2E/DX2 ! ! R16 R(12,15) 1.0951 estimate D2E/DX2 ! ! R17 R(16,17) 1.463 estimate D2E/DX2 ! ! R18 R(17,18) 0.9735 estimate D2E/DX2 ! ! R19 R(19,20) 1.3229 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.0257 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2086 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.1886 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.8982 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.9844 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.4535 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.3406 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.7913 estimate D2E/DX2 ! ! A9 A(2,5,16) 112.2158 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.8479 estimate D2E/DX2 ! ! A11 A(6,5,16) 99.7575 estimate D2E/DX2 ! ! A12 A(7,5,16) 112.0897 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.1954 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.4487 estimate D2E/DX2 ! ! A15 A(5,7,10) 114.1111 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.3769 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.6036 estimate D2E/DX2 ! ! A18 A(9,7,10) 108.8978 estimate D2E/DX2 ! ! A19 A(7,10,11) 110.1907 estimate D2E/DX2 ! ! A20 A(7,10,12) 115.9784 estimate D2E/DX2 ! ! A21 A(7,10,19) 108.3005 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.719 estimate D2E/DX2 ! ! A23 A(11,10,19) 100.9699 estimate D2E/DX2 ! ! A24 A(12,10,19) 109.5992 estimate D2E/DX2 ! ! A25 A(10,12,13) 111.1127 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.8294 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.3127 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.0478 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.5994 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.8639 estimate D2E/DX2 ! ! A31 A(5,16,17) 108.2891 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.9942 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.6815 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -62.6669 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 59.8662 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -172.3835 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 177.7192 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -59.7477 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 68.0027 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 56.8363 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 179.3694 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -52.8802 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 53.2499 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -63.4625 estimate D2E/DX2 ! ! D12 D(2,5,7,10) 174.9791 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 175.4983 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 58.7859 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -62.7726 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -74.5667 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 168.7209 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 47.1625 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -68.0391 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 176.2885 estimate D2E/DX2 ! ! D21 D(7,5,16,17) 60.083 estimate D2E/DX2 ! ! D22 D(5,7,10,11) -65.2639 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 61.4991 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -174.8472 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 56.7908 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -176.4462 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -52.7925 estimate D2E/DX2 ! ! D28 D(9,7,10,11) 173.4259 estimate D2E/DX2 ! ! D29 D(9,7,10,12) -59.811 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 63.8427 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 53.5797 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -67.1592 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 174.0772 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -179.9223 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 59.3388 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -59.4248 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -69.3955 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 169.8656 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 51.102 estimate D2E/DX2 ! ! D40 D(7,10,19,20) -65.2989 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 178.9536 estimate D2E/DX2 ! ! D42 D(12,10,19,20) 62.1104 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 121.5887 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 1.914982 2.500044 0.436312 2 6 0 2.297117 1.505629 0.178205 3 1 0 2.523209 1.497113 -0.892905 4 1 0 3.224210 1.339224 0.737923 5 6 0 1.263681 0.436870 0.527534 6 1 0 1.087590 0.441733 1.611543 7 6 0 -0.063720 0.628257 -0.216513 8 1 0 0.133442 0.702373 -1.291803 9 1 0 -0.505837 1.579938 0.101736 10 6 0 -1.078885 -0.492745 0.017576 11 1 0 -0.706255 -1.432206 -0.398864 12 6 0 -1.538982 -0.686102 1.455785 13 1 0 -1.914868 0.250900 1.878872 14 1 0 -0.704901 -1.045145 2.067478 15 1 0 -2.336482 -1.435077 1.502340 16 8 0 1.785680 -0.898258 0.370708 17 8 0 2.007768 -1.139849 -1.055006 18 1 0 2.960294 -1.340823 -1.045947 19 8 0 -2.254370 -0.245368 -0.851686 20 8 0 -2.907909 0.857284 -0.524292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096133 0.000000 3 H 1.772746 1.094745 0.000000 4 H 1.775542 1.095662 1.782114 0.000000 5 C 2.165456 1.527176 2.174436 2.168451 0.000000 6 H 2.510456 2.156221 3.073612 2.476660 1.098229 7 C 2.800898 2.549340 2.811515 3.496699 1.533698 8 H 3.064619 2.736354 2.549847 3.752095 2.158221 9 H 2.611303 2.804981 3.189246 3.791560 2.149210 10 C 4.253865 3.926409 4.214688 4.731980 2.571353 11 H 4.799062 4.240770 4.387986 4.941828 2.869200 12 C 4.808401 4.599082 5.175342 5.225444 3.158740 13 H 4.669837 4.712476 5.378877 5.375531 3.458883 14 H 4.700304 4.368972 5.064350 4.784438 2.905703 15 H 5.890377 5.645469 6.160482 6.261180 4.173201 16 O 3.401394 2.465218 2.806861 2.685245 1.442097 17 O 3.934649 2.933102 2.691751 3.292435 2.354600 18 H 4.247591 3.168697 2.875473 3.230247 2.917967 19 O 5.155553 4.984245 5.085587 5.920526 3.839841 20 O 5.184756 5.292084 5.481086 6.279199 4.322644 6 7 8 9 10 6 H 0.000000 7 C 2.168431 0.000000 8 H 3.067206 1.095726 0.000000 9 H 2.472658 1.096561 1.766564 0.000000 10 C 2.847384 1.530360 2.147677 2.152088 0.000000 11 H 3.281960 2.166013 2.461475 3.060029 1.093098 12 C 2.862718 2.588536 3.503442 2.834744 1.522341 13 H 3.020370 2.821309 3.801655 2.628673 2.171704 14 H 2.373122 2.903102 3.878325 3.285548 2.155715 15 H 3.906227 3.518132 4.298424 3.795164 2.161958 16 O 1.955141 2.468878 2.838283 3.385979 2.914597 17 O 3.233978 2.849620 2.638741 3.879884 3.331156 18 H 3.707665 3.702688 3.496597 4.675691 4.262075 19 O 4.208123 2.442460 2.606446 2.701504 1.482760 20 O 4.549559 2.869946 3.140523 2.585361 2.336991 11 12 13 14 15 11 H 0.000000 12 C 2.165601 0.000000 13 H 3.079232 1.094653 0.000000 14 H 2.496530 1.094884 1.783066 0.000000 15 H 2.504441 1.095051 1.778216 1.770165 0.000000 16 O 2.662157 3.503681 4.158026 3.017217 4.308246 17 O 2.807475 4.369141 5.092042 4.137324 5.049721 18 H 3.724332 5.189490 5.903842 4.818142 5.878647 19 O 2.002571 2.455697 2.795978 3.400296 2.638861 20 O 3.178801 2.859494 2.670024 3.897403 3.112665 16 17 18 19 20 16 O 0.000000 17 O 1.462993 0.000000 18 H 1.892748 0.973539 0.000000 19 O 4.271126 4.359731 5.332024 0.000000 20 O 5.090455 5.332361 6.288053 1.322929 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 1.914982 2.500044 0.436312 2 6 0 2.297117 1.505629 0.178205 3 1 0 2.523209 1.497113 -0.892905 4 1 0 3.224210 1.339224 0.737923 5 6 0 1.263681 0.436870 0.527534 6 1 0 1.087590 0.441733 1.611543 7 6 0 -0.063720 0.628257 -0.216513 8 1 0 0.133442 0.702373 -1.291803 9 1 0 -0.505837 1.579938 0.101736 10 6 0 -1.078885 -0.492745 0.017576 11 1 0 -0.706255 -1.432206 -0.398864 12 6 0 -1.538982 -0.686102 1.455785 13 1 0 -1.914868 0.250900 1.878872 14 1 0 -0.704901 -1.045145 2.067478 15 1 0 -2.336482 -1.435077 1.502340 16 8 0 1.785680 -0.898258 0.370708 17 8 0 2.007768 -1.139849 -1.055006 18 1 0 2.960294 -1.340823 -1.045947 19 8 0 -2.254370 -0.245368 -0.851686 20 8 0 -2.907909 0.857284 -0.524292 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6320942 0.8698411 0.8313982 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 494.9712727450 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 = 494.9588957115 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.19D-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) = -497.863812031 A.U. after 19 cycles NFock= 19 Conv=0.87D-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 -- -19.36462 -19.32345 -19.32024 -19.31805 -10.36056 Alpha occ. eigenvalues -- -10.35681 -10.29838 -10.29067 -10.28891 -1.28449 Alpha occ. eigenvalues -- -1.22757 -1.03015 -0.98119 -0.89091 -0.85119 Alpha occ. eigenvalues -- -0.80190 -0.71796 -0.68161 -0.62697 -0.60265 Alpha occ. eigenvalues -- -0.59272 -0.58301 -0.57922 -0.54834 -0.52551 Alpha occ. eigenvalues -- -0.51996 -0.49766 -0.48394 -0.47900 -0.47652 Alpha occ. eigenvalues -- -0.45198 -0.43411 -0.43124 -0.40704 -0.36592 Alpha occ. eigenvalues -- -0.36355 -0.35822 Alpha virt. eigenvalues -- 0.02484 0.03417 0.03698 0.04273 0.05188 Alpha virt. eigenvalues -- 0.05531 0.05841 0.06366 0.06702 0.07584 Alpha virt. eigenvalues -- 0.08184 0.08294 0.10640 0.10765 0.11132 Alpha virt. eigenvalues -- 0.11361 0.11819 0.12408 0.12702 0.13086 Alpha virt. eigenvalues -- 0.13567 0.14280 0.14379 0.14602 0.15271 Alpha virt. eigenvalues -- 0.15656 0.15912 0.16154 0.16675 0.17481 Alpha virt. eigenvalues -- 0.17568 0.17950 0.19123 0.20124 0.20238 Alpha virt. eigenvalues -- 0.20887 0.21446 0.22381 0.22908 0.23222 Alpha virt. eigenvalues -- 0.23686 0.24226 0.24419 0.25016 0.25648 Alpha virt. eigenvalues -- 0.25799 0.26399 0.27357 0.27784 0.28115 Alpha virt. eigenvalues -- 0.28352 0.28503 0.29145 0.29788 0.30040 Alpha virt. eigenvalues -- 0.30240 0.31315 0.31611 0.31979 0.32568 Alpha virt. eigenvalues -- 0.33054 0.33731 0.34091 0.34625 0.35185 Alpha virt. eigenvalues -- 0.36014 0.36896 0.37278 0.37444 0.37954 Alpha virt. eigenvalues -- 0.38369 0.38542 0.38991 0.39792 0.40436 Alpha virt. eigenvalues -- 0.40490 0.41028 0.41159 0.41770 0.42186 Alpha virt. eigenvalues -- 0.43005 0.43503 0.43843 0.43933 0.44736 Alpha virt. eigenvalues -- 0.44901 0.45349 0.46069 0.46442 0.46981 Alpha virt. eigenvalues -- 0.47395 0.47789 0.48604 0.49747 0.49881 Alpha virt. eigenvalues -- 0.50281 0.50599 0.51440 0.52284 0.52521 Alpha virt. eigenvalues -- 0.53122 0.53581 0.53924 0.55058 0.55793 Alpha virt. eigenvalues -- 0.56030 0.57038 0.57441 0.57660 0.58346 Alpha virt. eigenvalues -- 0.58866 0.59791 0.60129 0.60410 0.60901 Alpha virt. eigenvalues -- 0.62355 0.63095 0.63397 0.64704 0.64885 Alpha virt. eigenvalues -- 0.66454 0.66609 0.67215 0.67921 0.68719 Alpha virt. eigenvalues -- 0.70424 0.70763 0.71708 0.72518 0.72919 Alpha virt. eigenvalues -- 0.73793 0.74403 0.75284 0.75715 0.76201 Alpha virt. eigenvalues -- 0.77038 0.77910 0.78566 0.78980 0.79790 Alpha virt. eigenvalues -- 0.80479 0.80855 0.81449 0.82082 0.82600 Alpha virt. eigenvalues -- 0.83003 0.83872 0.84621 0.85030 0.85567 Alpha virt. eigenvalues -- 0.85780 0.87346 0.87732 0.88227 0.88708 Alpha virt. eigenvalues -- 0.89282 0.90567 0.90948 0.91181 0.91478 Alpha virt. eigenvalues -- 0.91776 0.92698 0.93470 0.94255 0.94590 Alpha virt. eigenvalues -- 0.95287 0.95425 0.96341 0.96682 0.97678 Alpha virt. eigenvalues -- 0.98208 0.98796 0.99152 0.99611 1.00765 Alpha virt. eigenvalues -- 1.01560 1.02247 1.02814 1.03902 1.04283 Alpha virt. eigenvalues -- 1.04947 1.05817 1.05946 1.06442 1.07435 Alpha virt. eigenvalues -- 1.08217 1.08577 1.09651 1.09776 1.11298 Alpha virt. eigenvalues -- 1.12327 1.12878 1.13281 1.14119 1.14896 Alpha virt. eigenvalues -- 1.15249 1.15584 1.16223 1.17072 1.17579 Alpha virt. eigenvalues -- 1.17769 1.19168 1.19738 1.21068 1.21747 Alpha virt. eigenvalues -- 1.22256 1.22798 1.24092 1.24660 1.25322 Alpha virt. eigenvalues -- 1.26546 1.27327 1.27961 1.28485 1.29358 Alpha virt. eigenvalues -- 1.30696 1.31405 1.32106 1.32731 1.33833 Alpha virt. eigenvalues -- 1.34264 1.35391 1.35816 1.36719 1.37878 Alpha virt. eigenvalues -- 1.38738 1.39425 1.40378 1.40779 1.42019 Alpha virt. eigenvalues -- 1.42833 1.43054 1.43743 1.44475 1.45606 Alpha virt. eigenvalues -- 1.45924 1.47318 1.48640 1.49390 1.50321 Alpha virt. eigenvalues -- 1.50632 1.51893 1.53495 1.53869 1.54265 Alpha virt. eigenvalues -- 1.54891 1.56717 1.57289 1.58168 1.58592 Alpha virt. eigenvalues -- 1.58816 1.59160 1.59846 1.60642 1.61891 Alpha virt. eigenvalues -- 1.62037 1.62953 1.64368 1.64782 1.65524 Alpha virt. eigenvalues -- 1.66291 1.67414 1.67624 1.68038 1.69604 Alpha virt. eigenvalues -- 1.69926 1.70495 1.71265 1.72355 1.73398 Alpha virt. eigenvalues -- 1.74051 1.74753 1.75617 1.76292 1.76973 Alpha virt. eigenvalues -- 1.77646 1.78305 1.79474 1.79970 1.80405 Alpha virt. eigenvalues -- 1.81208 1.81349 1.82768 1.83551 1.85181 Alpha virt. eigenvalues -- 1.85759 1.87593 1.88621 1.89004 1.89408 Alpha virt. eigenvalues -- 1.89980 1.91131 1.91847 1.92295 1.93404 Alpha virt. eigenvalues -- 1.95067 1.95701 1.96708 1.98031 1.98866 Alpha virt. eigenvalues -- 1.99562 2.01051 2.02557 2.03345 2.04227 Alpha virt. eigenvalues -- 2.05332 2.06297 2.07429 2.08347 2.09368 Alpha virt. eigenvalues -- 2.10860 2.11522 2.12587 2.13005 2.14442 Alpha virt. eigenvalues -- 2.14596 2.15579 2.16018 2.16908 2.18034 Alpha virt. eigenvalues -- 2.18875 2.20607 2.22449 2.22491 2.23994 Alpha virt. eigenvalues -- 2.25219 2.25778 2.26555 2.27833 2.28981 Alpha virt. eigenvalues -- 2.30398 2.31035 2.33088 2.33494 2.34209 Alpha virt. eigenvalues -- 2.36040 2.36802 2.38808 2.39635 2.41175 Alpha virt. eigenvalues -- 2.41826 2.43637 2.43665 2.45042 2.45978 Alpha virt. eigenvalues -- 2.47285 2.50421 2.53078 2.54388 2.57051 Alpha virt. eigenvalues -- 2.57674 2.58852 2.59590 2.62461 2.63458 Alpha virt. eigenvalues -- 2.64747 2.66630 2.67988 2.70385 2.71546 Alpha virt. eigenvalues -- 2.72661 2.74447 2.77592 2.79113 2.79434 Alpha virt. eigenvalues -- 2.83213 2.83495 2.85616 2.87364 2.89805 Alpha virt. eigenvalues -- 2.90973 2.91975 2.93950 2.97202 2.98879 Alpha virt. eigenvalues -- 2.99869 3.01708 3.05572 3.07079 3.10177 Alpha virt. eigenvalues -- 3.10344 3.12112 3.13707 3.17049 3.18460 Alpha virt. eigenvalues -- 3.20556 3.21754 3.22739 3.26636 3.29071 Alpha virt. eigenvalues -- 3.29510 3.31410 3.32820 3.33628 3.35064 Alpha virt. eigenvalues -- 3.36884 3.37649 3.38835 3.39898 3.43806 Alpha virt. eigenvalues -- 3.44483 3.45076 3.46847 3.47494 3.47543 Alpha virt. eigenvalues -- 3.49720 3.49971 3.51814 3.53832 3.54446 Alpha virt. eigenvalues -- 3.54832 3.56920 3.58369 3.59563 3.61268 Alpha virt. eigenvalues -- 3.62181 3.63221 3.65223 3.67037 3.67571 Alpha virt. eigenvalues -- 3.67999 3.70281 3.70919 3.72192 3.72910 Alpha virt. eigenvalues -- 3.74459 3.75533 3.76992 3.77300 3.78341 Alpha virt. eigenvalues -- 3.80764 3.81625 3.82669 3.84061 3.85220 Alpha virt. eigenvalues -- 3.86552 3.89995 3.90957 3.91585 3.92566 Alpha virt. eigenvalues -- 3.94378 3.94896 3.97921 3.98580 3.99741 Alpha virt. eigenvalues -- 4.00638 4.02403 4.02935 4.04066 4.05181 Alpha virt. eigenvalues -- 4.06192 4.06922 4.08063 4.08522 4.09372 Alpha virt. eigenvalues -- 4.10618 4.12898 4.14338 4.15046 4.15793 Alpha virt. eigenvalues -- 4.18378 4.20018 4.22157 4.23931 4.25329 Alpha virt. eigenvalues -- 4.27251 4.29744 4.30509 4.32000 4.33279 Alpha virt. eigenvalues -- 4.34108 4.37862 4.38851 4.40897 4.42428 Alpha virt. eigenvalues -- 4.42982 4.45127 4.45503 4.47522 4.49158 Alpha virt. eigenvalues -- 4.49862 4.51293 4.51516 4.53030 4.53260 Alpha virt. eigenvalues -- 4.56454 4.58353 4.59219 4.61242 4.62456 Alpha virt. eigenvalues -- 4.63356 4.64551 4.66074 4.69428 4.69721 Alpha virt. eigenvalues -- 4.70549 4.72550 4.74677 4.76148 4.78475 Alpha virt. eigenvalues -- 4.80556 4.80685 4.85527 4.85602 4.86497 Alpha virt. eigenvalues -- 4.87347 4.90862 4.93093 4.94547 4.95855 Alpha virt. eigenvalues -- 4.97583 4.98281 5.00926 5.02717 5.02838 Alpha virt. eigenvalues -- 5.04430 5.08127 5.08594 5.10345 5.10707 Alpha virt. eigenvalues -- 5.13685 5.14517 5.17513 5.18408 5.18990 Alpha virt. eigenvalues -- 5.19817 5.20872 5.22840 5.24175 5.24421 Alpha virt. eigenvalues -- 5.26411 5.30239 5.31644 5.32489 5.33461 Alpha virt. eigenvalues -- 5.36118 5.39382 5.42719 5.43770 5.45190 Alpha virt. eigenvalues -- 5.49352 5.52069 5.53724 5.54961 5.55663 Alpha virt. eigenvalues -- 5.59602 5.61418 5.63100 5.64465 5.66078 Alpha virt. eigenvalues -- 5.70794 5.78722 5.81130 5.84990 5.85884 Alpha virt. eigenvalues -- 5.89156 5.90518 5.91435 5.93419 5.94954 Alpha virt. eigenvalues -- 5.99592 6.01013 6.02553 6.04252 6.07443 Alpha virt. eigenvalues -- 6.17262 6.20905 6.24566 6.26219 6.28069 Alpha virt. eigenvalues -- 6.29484 6.32559 6.34636 6.37451 6.41123 Alpha virt. eigenvalues -- 6.42202 6.47403 6.50042 6.52175 6.54905 Alpha virt. eigenvalues -- 6.55294 6.59578 6.60074 6.60911 6.64132 Alpha virt. eigenvalues -- 6.65375 6.69505 6.70960 6.73745 6.76275 Alpha virt. eigenvalues -- 6.77997 6.79955 6.81381 6.83748 6.87871 Alpha virt. eigenvalues -- 6.90385 6.92248 6.95091 6.97313 6.98930 Alpha virt. eigenvalues -- 7.00022 7.06687 7.09422 7.11590 7.13869 Alpha virt. eigenvalues -- 7.15402 7.20090 7.22401 7.25344 7.32024 Alpha virt. eigenvalues -- 7.36393 7.45503 7.50436 7.51743 7.69621 Alpha virt. eigenvalues -- 7.77003 7.83746 7.93006 8.11175 8.28349 Alpha virt. eigenvalues -- 8.31348 13.27006 14.83988 15.06017 15.38741 Alpha virt. eigenvalues -- 17.03293 17.30886 17.40737 18.17926 19.18508 Beta occ. eigenvalues -- -19.35575 -19.32344 -19.32024 -19.30113 -10.36058 Beta occ. eigenvalues -- -10.35714 -10.29817 -10.29066 -10.28873 -1.25569 Beta occ. eigenvalues -- -1.22756 -1.03003 -0.95412 -0.88285 -0.84349 Beta occ. eigenvalues -- -0.80102 -0.71409 -0.67631 -0.62529 -0.59387 Beta occ. eigenvalues -- -0.58940 -0.57525 -0.55381 -0.53656 -0.51729 Beta occ. eigenvalues -- -0.50946 -0.48857 -0.47907 -0.47703 -0.46728 Beta occ. eigenvalues -- -0.44414 -0.43211 -0.42093 -0.40652 -0.36219 Beta occ. eigenvalues -- -0.34424 Beta virt. eigenvalues -- -0.02874 0.02488 0.03433 0.03704 0.04292 Beta virt. eigenvalues -- 0.05190 0.05552 0.05866 0.06384 0.06755 Beta virt. eigenvalues -- 0.07598 0.08213 0.08304 0.10670 0.10778 Beta virt. eigenvalues -- 0.11154 0.11412 0.11843 0.12454 0.12762 Beta virt. eigenvalues -- 0.13112 0.13709 0.14292 0.14451 0.14625 Beta virt. eigenvalues -- 0.15347 0.15676 0.15954 0.16311 0.16779 Beta virt. eigenvalues -- 0.17625 0.17642 0.18136 0.19154 0.20149 Beta virt. eigenvalues -- 0.20433 0.20951 0.21588 0.22422 0.23013 Beta virt. eigenvalues -- 0.23312 0.24163 0.24323 0.24732 0.25017 Beta virt. eigenvalues -- 0.25673 0.25854 0.26480 0.27391 0.27899 Beta virt. eigenvalues -- 0.28195 0.28395 0.28756 0.29171 0.30001 Beta virt. eigenvalues -- 0.30153 0.30383 0.31352 0.31650 0.31995 Beta virt. eigenvalues -- 0.32603 0.33074 0.33772 0.34136 0.34650 Beta virt. eigenvalues -- 0.35203 0.36042 0.36947 0.37307 0.37494 Beta virt. eigenvalues -- 0.37965 0.38382 0.38578 0.39025 0.39819 Beta virt. eigenvalues -- 0.40452 0.40516 0.41076 0.41209 0.41800 Beta virt. eigenvalues -- 0.42204 0.43028 0.43528 0.43870 0.43953 Beta virt. eigenvalues -- 0.44813 0.44928 0.45359 0.46110 0.46439 Beta virt. eigenvalues -- 0.47037 0.47414 0.47809 0.48611 0.49794 Beta virt. eigenvalues -- 0.49900 0.50317 0.50628 0.51476 0.52294 Beta virt. eigenvalues -- 0.52526 0.53137 0.53626 0.53965 0.55114 Beta virt. eigenvalues -- 0.55838 0.56043 0.57076 0.57463 0.57664 Beta virt. eigenvalues -- 0.58391 0.58891 0.59807 0.60153 0.60474 Beta virt. eigenvalues -- 0.60914 0.62468 0.63190 0.63429 0.64736 Beta virt. eigenvalues -- 0.64919 0.66511 0.66674 0.67367 0.67994 Beta virt. eigenvalues -- 0.68817 0.70451 0.70832 0.71755 0.72604 Beta virt. eigenvalues -- 0.72959 0.73839 0.74462 0.75307 0.75809 Beta virt. eigenvalues -- 0.76258 0.77227 0.77935 0.78640 0.79052 Beta virt. eigenvalues -- 0.79834 0.80528 0.80915 0.81493 0.82141 Beta virt. eigenvalues -- 0.82817 0.83283 0.83932 0.84745 0.85095 Beta virt. eigenvalues -- 0.85666 0.85864 0.87388 0.87817 0.88272 Beta virt. eigenvalues -- 0.88803 0.89461 0.90596 0.91064 0.91223 Beta virt. eigenvalues -- 0.91519 0.91813 0.92784 0.93528 0.94447 Beta virt. eigenvalues -- 0.94679 0.95363 0.95611 0.96402 0.96811 Beta virt. eigenvalues -- 0.97768 0.98282 0.98860 0.99263 0.99664 Beta virt. eigenvalues -- 1.00851 1.01721 1.02316 1.02855 1.03958 Beta virt. eigenvalues -- 1.04377 1.05049 1.05846 1.06053 1.06495 Beta virt. eigenvalues -- 1.07553 1.08331 1.08596 1.09674 1.09873 Beta virt. eigenvalues -- 1.11334 1.12393 1.12937 1.13331 1.14164 Beta virt. eigenvalues -- 1.14918 1.15273 1.15646 1.16256 1.17098 Beta virt. eigenvalues -- 1.17611 1.17810 1.19218 1.19768 1.21093 Beta virt. eigenvalues -- 1.21776 1.22298 1.22883 1.24141 1.24677 Beta virt. eigenvalues -- 1.25405 1.26626 1.27393 1.27990 1.28523 Beta virt. eigenvalues -- 1.29403 1.30773 1.31482 1.32141 1.32815 Beta virt. eigenvalues -- 1.33865 1.34299 1.35446 1.35890 1.36753 Beta virt. eigenvalues -- 1.37906 1.38852 1.39646 1.40426 1.41153 Beta virt. eigenvalues -- 1.42049 1.42927 1.43200 1.43822 1.44599 Beta virt. eigenvalues -- 1.45689 1.45981 1.47443 1.48740 1.49486 Beta virt. eigenvalues -- 1.50372 1.50721 1.51963 1.53560 1.53963 Beta virt. eigenvalues -- 1.54337 1.54921 1.56738 1.57348 1.58261 Beta virt. eigenvalues -- 1.58659 1.58856 1.59209 1.59906 1.60692 Beta virt. eigenvalues -- 1.61910 1.62076 1.63089 1.64460 1.64859 Beta virt. eigenvalues -- 1.65604 1.66345 1.67463 1.67657 1.68159 Beta virt. eigenvalues -- 1.69642 1.69945 1.70540 1.71335 1.72470 Beta virt. eigenvalues -- 1.73509 1.74149 1.74838 1.75694 1.76357 Beta virt. eigenvalues -- 1.77036 1.77695 1.78390 1.79557 1.80030 Beta virt. eigenvalues -- 1.80510 1.81254 1.81448 1.82860 1.83659 Beta virt. eigenvalues -- 1.85282 1.85825 1.87683 1.88711 1.89204 Beta virt. eigenvalues -- 1.89493 1.90211 1.91217 1.91914 1.92359 Beta virt. eigenvalues -- 1.93598 1.95159 1.95815 1.97110 1.98137 Beta virt. eigenvalues -- 1.98950 1.99809 2.01156 2.02769 2.03613 Beta virt. eigenvalues -- 2.04295 2.05714 2.06517 2.07666 2.08407 Beta virt. eigenvalues -- 2.09825 2.10997 2.11675 2.12681 2.13152 Beta virt. eigenvalues -- 2.14547 2.15134 2.15985 2.16168 2.17199 Beta virt. eigenvalues -- 2.18925 2.19349 2.20951 2.22586 2.22726 Beta virt. eigenvalues -- 2.24422 2.25912 2.26108 2.27087 2.28065 Beta virt. eigenvalues -- 2.29610 2.30697 2.31229 2.33387 2.33889 Beta virt. eigenvalues -- 2.34537 2.36198 2.37036 2.39072 2.39824 Beta virt. eigenvalues -- 2.41356 2.41903 2.43739 2.43918 2.45354 Beta virt. eigenvalues -- 2.46120 2.47429 2.50584 2.53210 2.54693 Beta virt. eigenvalues -- 2.57507 2.57898 2.59221 2.60173 2.62678 Beta virt. eigenvalues -- 2.63653 2.65174 2.66907 2.68162 2.70691 Beta virt. eigenvalues -- 2.71749 2.72781 2.74580 2.77793 2.79210 Beta virt. eigenvalues -- 2.79706 2.83334 2.83649 2.85707 2.87696 Beta virt. eigenvalues -- 2.89942 2.91284 2.92153 2.94047 2.97589 Beta virt. eigenvalues -- 2.99308 3.00062 3.01863 3.05845 3.07364 Beta virt. eigenvalues -- 3.10375 3.10694 3.12540 3.13823 3.17121 Beta virt. eigenvalues -- 3.18566 3.20611 3.22615 3.23180 3.26676 Beta virt. eigenvalues -- 3.29276 3.29704 3.31913 3.32924 3.33703 Beta virt. eigenvalues -- 3.35285 3.37025 3.37876 3.39027 3.40028 Beta virt. eigenvalues -- 3.43830 3.44513 3.45141 3.46991 3.47558 Beta virt. eigenvalues -- 3.47731 3.49901 3.50050 3.51931 3.53873 Beta virt. eigenvalues -- 3.54505 3.54989 3.56967 3.58407 3.59616 Beta virt. eigenvalues -- 3.61313 3.62281 3.63305 3.65282 3.67065 Beta virt. eigenvalues -- 3.67610 3.68060 3.70328 3.70972 3.72215 Beta virt. eigenvalues -- 3.72948 3.74513 3.75566 3.77082 3.77343 Beta virt. eigenvalues -- 3.78378 3.80807 3.81692 3.82740 3.84108 Beta virt. eigenvalues -- 3.85304 3.86570 3.90068 3.90984 3.91619 Beta virt. eigenvalues -- 3.92635 3.94414 3.94958 3.97975 3.98604 Beta virt. eigenvalues -- 3.99793 4.00691 4.02472 4.02981 4.04133 Beta virt. eigenvalues -- 4.05235 4.06248 4.07006 4.08112 4.08585 Beta virt. eigenvalues -- 4.09485 4.10701 4.12932 4.14486 4.15098 Beta virt. eigenvalues -- 4.15881 4.18418 4.20125 4.22208 4.24363 Beta virt. eigenvalues -- 4.25386 4.27354 4.29798 4.30759 4.32248 Beta virt. eigenvalues -- 4.33545 4.34318 4.38147 4.39078 4.40959 Beta virt. eigenvalues -- 4.42590 4.43171 4.45305 4.45893 4.47619 Beta virt. eigenvalues -- 4.49349 4.50272 4.51485 4.52226 4.53194 Beta virt. eigenvalues -- 4.54781 4.56664 4.58438 4.59301 4.61381 Beta virt. eigenvalues -- 4.62557 4.63534 4.64798 4.66669 4.69640 Beta virt. eigenvalues -- 4.69919 4.70730 4.72971 4.75176 4.76220 Beta virt. eigenvalues -- 4.78560 4.80701 4.81168 4.85602 4.85951 Beta virt. eigenvalues -- 4.87026 4.87474 4.90914 4.93326 4.94591 Beta virt. eigenvalues -- 4.95878 4.97682 4.98311 5.00992 5.02738 Beta virt. eigenvalues -- 5.02895 5.04463 5.08134 5.08794 5.10379 Beta virt. eigenvalues -- 5.10786 5.13714 5.14623 5.17591 5.18434 Beta virt. eigenvalues -- 5.19068 5.19845 5.20906 5.22864 5.24204 Beta virt. eigenvalues -- 5.24443 5.26471 5.30291 5.31654 5.32510 Beta virt. eigenvalues -- 5.33529 5.36175 5.39421 5.42749 5.43805 Beta virt. eigenvalues -- 5.45255 5.49437 5.52118 5.53753 5.55013 Beta virt. eigenvalues -- 5.55726 5.59738 5.61599 5.63187 5.64581 Beta virt. eigenvalues -- 5.66135 5.71482 5.78802 5.81329 5.85123 Beta virt. eigenvalues -- 5.85963 5.89199 5.90954 5.91738 5.93637 Beta virt. eigenvalues -- 5.96080 6.00461 6.02140 6.03194 6.04696 Beta virt. eigenvalues -- 6.07542 6.17387 6.21814 6.26726 6.27748 Beta virt. eigenvalues -- 6.29817 6.32037 6.33166 6.35578 6.37924 Beta virt. eigenvalues -- 6.41369 6.42262 6.49185 6.50252 6.53813 Beta virt. eigenvalues -- 6.55423 6.56237 6.60113 6.61141 6.62365 Beta virt. eigenvalues -- 6.65051 6.66204 6.70807 6.71626 6.73903 Beta virt. eigenvalues -- 6.76341 6.80000 6.83705 6.84511 6.86313 Beta virt. eigenvalues -- 6.88022 6.91700 6.95103 6.95910 6.97932 Beta virt. eigenvalues -- 6.99172 7.02122 7.06732 7.10918 7.14060 Beta virt. eigenvalues -- 7.14824 7.16489 7.21114 7.22750 7.28162 Beta virt. eigenvalues -- 7.32177 7.37820 7.48304 7.50467 7.52081 Beta virt. eigenvalues -- 7.69639 7.78050 7.83785 7.94266 8.11186 Beta virt. eigenvalues -- 8.29354 8.31356 13.29899 14.84221 15.07177 Beta virt. eigenvalues -- 15.38745 17.03285 17.30886 17.40760 18.17942 Beta virt. eigenvalues -- 19.18535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.376996 0.429279 -0.004116 -0.003064 -0.008548 -0.008890 2 C 0.429279 6.418194 0.392692 0.455970 -0.355174 -0.172794 3 H -0.004116 0.392692 0.394762 -0.008687 -0.040971 0.012012 4 H -0.003064 0.455970 -0.008687 0.390638 -0.023353 -0.035724 5 C -0.008548 -0.355174 -0.040971 -0.023353 5.895184 0.180696 6 H -0.008890 -0.172794 0.012012 -0.035724 0.180696 0.820686 7 C 0.006844 0.119104 -0.028619 0.001844 -0.072324 -0.144697 8 H 0.005293 -0.044042 -0.025862 -0.002436 -0.002259 -0.000243 9 H -0.023216 -0.051656 0.001384 0.000269 0.002206 0.019149 10 C -0.001300 0.010007 0.007708 -0.000210 0.057105 0.016437 11 H 0.000174 0.012136 0.002136 0.000063 -0.002046 -0.006999 12 C 0.002447 -0.001730 -0.002833 0.000431 -0.032752 -0.015475 13 H 0.001061 0.006186 -0.000206 0.000311 -0.008051 -0.002152 14 H -0.000096 -0.003458 -0.000980 0.000006 0.009381 -0.038763 15 H -0.000055 -0.001229 -0.000145 0.000052 -0.003762 0.002038 16 O -0.006272 0.055393 0.004302 -0.003064 -0.277630 0.004603 17 O -0.003939 -0.009990 0.018514 0.000468 -0.083380 0.000051 18 H 0.000514 -0.005697 0.003214 -0.003776 0.007915 0.006990 19 O -0.000352 -0.005609 -0.000645 -0.000290 0.005329 0.000879 20 O 0.000796 0.005025 0.000701 0.000309 -0.003621 -0.000809 7 8 9 10 11 12 1 H 0.006844 0.005293 -0.023216 -0.001300 0.000174 0.002447 2 C 0.119104 -0.044042 -0.051656 0.010007 0.012136 -0.001730 3 H -0.028619 -0.025862 0.001384 0.007708 0.002136 -0.002833 4 H 0.001844 -0.002436 0.000269 -0.000210 0.000063 0.000431 5 C -0.072324 -0.002259 0.002206 0.057105 -0.002046 -0.032752 6 H -0.144697 -0.000243 0.019149 0.016437 -0.006999 -0.015475 7 C 6.020682 0.533600 0.048344 -0.215671 -0.058923 0.111893 8 H 0.533600 0.599858 -0.121283 -0.143425 -0.021177 0.037711 9 H 0.048344 -0.121283 0.854739 -0.038096 -0.004809 -0.090393 10 C -0.215671 -0.143425 -0.038096 6.297530 0.312027 -0.245006 11 H -0.058923 -0.021177 -0.004809 0.312027 0.554241 -0.090655 12 C 0.111893 0.037711 -0.090393 -0.245006 -0.090655 6.117275 13 H 0.013472 0.001800 -0.038856 -0.059023 -0.000125 0.392510 14 H 0.007065 0.004839 0.010307 0.011804 0.002914 0.327012 15 H 0.015180 0.002725 -0.005916 -0.067370 -0.027420 0.486085 16 O 0.044262 0.008668 -0.003587 -0.033951 -0.011109 0.019303 17 O -0.084646 -0.034061 0.025360 0.046625 -0.002540 -0.004253 18 H 0.020954 0.004180 -0.001701 -0.008386 -0.000077 -0.000309 19 O 0.099650 0.010498 0.021158 -0.349037 -0.005107 0.053919 20 O 0.022159 0.001709 -0.040622 -0.079616 -0.004009 0.012612 13 14 15 16 17 18 1 H 0.001061 -0.000096 -0.000055 -0.006272 -0.003939 0.000514 2 C 0.006186 -0.003458 -0.001229 0.055393 -0.009990 -0.005697 3 H -0.000206 -0.000980 -0.000145 0.004302 0.018514 0.003214 4 H 0.000311 0.000006 0.000052 -0.003064 0.000468 -0.003776 5 C -0.008051 0.009381 -0.003762 -0.277630 -0.083380 0.007915 6 H -0.002152 -0.038763 0.002038 0.004603 0.000051 0.006990 7 C 0.013472 0.007065 0.015180 0.044262 -0.084646 0.020954 8 H 0.001800 0.004839 0.002725 0.008668 -0.034061 0.004180 9 H -0.038856 0.010307 -0.005916 -0.003587 0.025360 -0.001701 10 C -0.059023 0.011804 -0.067370 -0.033951 0.046625 -0.008386 11 H -0.000125 0.002914 -0.027420 -0.011109 -0.002540 -0.000077 12 C 0.392510 0.327012 0.486085 0.019303 -0.004253 -0.000309 13 H 0.400101 -0.027467 0.005319 -0.000332 -0.000110 -0.000101 14 H -0.027467 0.373086 -0.011740 0.012525 0.001865 -0.000377 15 H 0.005319 -0.011740 0.407702 0.002143 -0.000068 -0.000059 16 O -0.000332 0.012525 0.002143 8.812981 -0.111284 0.007644 17 O -0.000110 0.001865 -0.000068 -0.111284 8.391620 0.139292 18 H -0.000101 -0.000377 -0.000059 0.007644 0.139292 0.683286 19 O 0.008789 -0.003438 0.009695 0.007208 -0.001116 0.000259 20 O 0.023916 -0.002021 0.002470 -0.001221 0.000098 -0.000007 19 20 1 H -0.000352 0.000796 2 C -0.005609 0.005025 3 H -0.000645 0.000701 4 H -0.000290 0.000309 5 C 0.005329 -0.003621 6 H 0.000879 -0.000809 7 C 0.099650 0.022159 8 H 0.010498 0.001709 9 H 0.021158 -0.040622 10 C -0.349037 -0.079616 11 H -0.005107 -0.004009 12 C 0.053919 0.012612 13 H 0.008789 0.023916 14 H -0.003438 -0.002021 15 H 0.009695 0.002470 16 O 0.007208 -0.001221 17 O -0.001116 0.000098 18 H 0.000259 -0.000007 19 O 8.650790 -0.223588 20 O -0.223588 8.653833 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001472 -0.002891 -0.001129 -0.001834 0.002014 0.001017 2 C -0.002891 0.016877 0.005659 0.005158 -0.011730 -0.009026 3 H -0.001129 0.005659 0.003093 0.002085 -0.004856 -0.001885 4 H -0.001834 0.005158 0.002085 0.004462 -0.004720 -0.003597 5 C 0.002014 -0.011730 -0.004856 -0.004720 0.019813 0.001967 6 H 0.001017 -0.009026 -0.001885 -0.003597 0.001967 0.006321 7 C 0.000466 0.012708 0.001249 0.000153 -0.009428 -0.003853 8 H 0.000362 -0.009767 -0.003022 -0.001424 0.004614 0.005241 9 H 0.000421 -0.011788 -0.002555 -0.001573 0.018466 0.009097 10 C 0.000248 0.002144 0.000350 0.000232 -0.010993 -0.001105 11 H -0.000086 -0.002134 -0.000191 -0.000126 0.001745 0.001423 12 C 0.000101 0.000809 0.000007 0.000029 -0.002861 -0.003962 13 H 0.000096 0.001340 0.000144 0.000121 -0.003874 -0.002865 14 H -0.000072 -0.000989 -0.000075 -0.000023 0.003042 0.003262 15 H 0.000058 0.000780 0.000062 0.000050 -0.002680 -0.001445 16 O -0.000223 0.002784 0.000854 0.001015 -0.001292 -0.000995 17 O -0.000051 0.000994 0.000434 0.000251 -0.000608 -0.000860 18 H 0.000013 -0.000730 -0.000245 -0.000228 0.000592 0.000391 19 O -0.000125 -0.002018 -0.000442 -0.000111 0.003634 0.000565 20 O 0.000109 0.001863 0.000331 0.000089 -0.003683 -0.000278 7 8 9 10 11 12 1 H 0.000466 0.000362 0.000421 0.000248 -0.000086 0.000101 2 C 0.012708 -0.009767 -0.011788 0.002144 -0.002134 0.000809 3 H 0.001249 -0.003022 -0.002555 0.000350 -0.000191 0.000007 4 H 0.000153 -0.001424 -0.001573 0.000232 -0.000126 0.000029 5 C -0.009428 0.004614 0.018466 -0.010993 0.001745 -0.002861 6 H -0.003853 0.005241 0.009097 -0.001105 0.001423 -0.003962 7 C 0.071774 -0.034627 -0.032695 0.018639 -0.010145 0.003323 8 H -0.034627 0.025187 0.012763 -0.001125 0.005894 -0.000821 9 H -0.032695 0.012763 0.015148 -0.009181 0.003099 0.001055 10 C 0.018639 -0.001125 -0.009181 -0.029403 -0.005502 0.013203 11 H -0.010145 0.005894 0.003099 -0.005502 0.008885 -0.002261 12 C 0.003323 -0.000821 0.001055 0.013203 -0.002261 0.002909 13 H 0.003443 -0.001294 -0.001530 0.005218 -0.001905 -0.001748 14 H -0.005774 0.000681 0.000662 -0.000787 0.002902 0.002837 15 H 0.004200 -0.001057 -0.000932 -0.004089 -0.004278 -0.001315 16 O 0.000328 -0.001747 -0.001495 -0.000070 -0.000343 0.000474 17 O 0.001663 -0.001074 -0.000558 0.000022 -0.000617 0.000079 18 H -0.000153 0.000306 0.000129 0.000097 0.000141 -0.000007 19 O -0.024117 0.014253 0.006560 -0.017791 0.004124 -0.001076 20 O 0.012593 -0.012630 -0.004631 0.028938 0.001246 -0.005967 13 14 15 16 17 18 1 H 0.000096 -0.000072 0.000058 -0.000223 -0.000051 0.000013 2 C 0.001340 -0.000989 0.000780 0.002784 0.000994 -0.000730 3 H 0.000144 -0.000075 0.000062 0.000854 0.000434 -0.000245 4 H 0.000121 -0.000023 0.000050 0.001015 0.000251 -0.000228 5 C -0.003874 0.003042 -0.002680 -0.001292 -0.000608 0.000592 6 H -0.002865 0.003262 -0.001445 -0.000995 -0.000860 0.000391 7 C 0.003443 -0.005774 0.004200 0.000328 0.001663 -0.000153 8 H -0.001294 0.000681 -0.001057 -0.001747 -0.001074 0.000306 9 H -0.001530 0.000662 -0.000932 -0.001495 -0.000558 0.000129 10 C 0.005218 -0.000787 -0.004089 -0.000070 0.000022 0.000097 11 H -0.001905 0.002902 -0.004278 -0.000343 -0.000617 0.000141 12 C -0.001748 0.002837 -0.001315 0.000474 0.000079 -0.000007 13 H 0.001611 -0.000961 0.003771 0.000235 0.000103 -0.000017 14 H -0.000961 0.001528 -0.007211 -0.000106 -0.000112 -0.000009 15 H 0.003771 -0.007211 0.013115 0.000118 0.000116 -0.000006 16 O 0.000235 -0.000106 0.000118 0.000859 0.000581 -0.000515 17 O 0.000103 -0.000112 0.000116 0.000581 -0.000299 0.000066 18 H -0.000017 -0.000009 -0.000006 -0.000515 0.000066 0.000125 19 O 0.002742 -0.002200 0.008046 -0.000406 -0.000312 0.000034 20 O -0.007595 0.003060 -0.008623 0.000215 0.000125 -0.000014 19 20 1 H -0.000125 0.000109 2 C -0.002018 0.001863 3 H -0.000442 0.000331 4 H -0.000111 0.000089 5 C 0.003634 -0.003683 6 H 0.000565 -0.000278 7 C -0.024117 0.012593 8 H 0.014253 -0.012630 9 H 0.006560 -0.004631 10 C -0.017791 0.028938 11 H 0.004124 0.001246 12 C -0.001076 -0.005967 13 H 0.002742 -0.007595 14 H -0.002200 0.003060 15 H 0.008046 -0.008623 16 O -0.000406 0.000215 17 O -0.000312 0.000125 18 H 0.000034 -0.000014 19 O 0.460932 -0.159178 20 O -0.159178 0.860245 Mulliken charges and spin densities: 1 2 1 H 0.236447 -0.000033 2 C -1.252607 0.000042 3 H 0.275638 -0.000131 4 H 0.230245 0.000010 5 C 0.756054 -0.000836 6 H 0.363004 -0.000585 7 C -0.460174 0.009749 8 H 0.183908 0.000716 9 H 0.437218 0.000462 10 C 0.481849 -0.010957 11 H 0.351306 0.001871 12 C -1.077792 0.004810 13 H 0.282959 -0.002965 14 H 0.327537 -0.000346 15 H 0.184356 -0.001321 16 O -0.530581 0.000270 17 O -0.288504 -0.000056 18 H 0.146242 -0.000031 19 O -0.278990 0.293113 20 O -0.368115 0.706217 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.510277 -0.000113 5 C 1.119058 -0.001421 7 C 0.160952 0.010927 10 C 0.833155 -0.009086 12 C -0.282940 0.000178 16 O -0.530581 0.000270 17 O -0.142262 -0.000086 19 O -0.278990 0.293113 20 O -0.368115 0.706217 Electronic spatial extent (au): = 1495.7593 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4652 Y= 0.1752 Z= 1.3707 Tot= 3.7306 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7428 YY= -54.2810 ZZ= -54.3631 XY= 2.9994 XZ= -5.4199 YZ= 1.0989 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6138 YY= 0.8480 ZZ= 0.7659 XY= 2.9994 XZ= -5.4199 YZ= 1.0989 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 53.4194 YYY= -5.1870 ZZZ= -5.2845 XYY= 1.9868 XXY= -18.2473 XXZ= -1.2329 XZZ= 3.4709 YZZ= -1.5467 YYZ= -2.5130 XYZ= 4.2927 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1192.6539 YYYY= -341.5969 ZZZZ= -274.8843 XXXY= -36.4221 XXXZ= -60.2787 YYYX= -22.5338 YYYZ= 7.4723 ZZZX= 1.3712 ZZZY= 2.5292 XXYY= -249.8814 XXZZ= -245.2623 YYZZ= -103.9470 XXYZ= 20.4947 YYXZ= -6.8106 ZZXY= -9.1558 N-N= 4.949588957115D+02 E-N=-2.156812090183D+03 KE= 4.946840795642D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.04133 0.01475 0.01379 2 C(13) 0.00046 0.51801 0.18484 0.17279 3 H(1) -0.00001 -0.03939 -0.01406 -0.01314 4 H(1) 0.00008 0.33960 0.12118 0.11328 5 C(13) -0.00105 -1.18540 -0.42298 -0.39541 6 H(1) 0.00002 0.06975 0.02489 0.02327 7 C(13) 0.00362 4.07463 1.45393 1.35915 8 H(1) -0.00024 -1.07492 -0.38356 -0.35855 9 H(1) -0.00010 -0.43057 -0.15364 -0.14362 10 C(13) -0.00958 -10.77174 -3.84363 -3.59307 11 H(1) -0.00035 -1.56936 -0.55998 -0.52348 12 C(13) 0.00336 3.77853 1.34827 1.26038 13 H(1) -0.00002 -0.07273 -0.02595 -0.02426 14 H(1) -0.00046 -2.04675 -0.73033 -0.68272 15 H(1) -0.00026 -1.18315 -0.42218 -0.39466 16 O(17) -0.00001 0.00868 0.00310 0.00289 17 O(17) -0.00001 0.00557 0.00199 0.00186 18 H(1) 0.00000 0.00101 0.00036 0.00034 19 O(17) 0.04079 -24.72479 -8.82242 -8.24730 20 O(17) 0.03866 -23.43719 -8.36297 -7.81780 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001457 -0.000470 -0.000988 2 Atom 0.002353 -0.001065 -0.001288 3 Atom 0.001845 -0.000887 -0.000958 4 Atom 0.001147 -0.000616 -0.000530 5 Atom 0.003555 -0.001865 -0.001690 6 Atom 0.001913 -0.001647 -0.000266 7 Atom 0.008088 0.006181 -0.014269 8 Atom 0.009497 -0.005136 -0.004361 9 Atom 0.009806 -0.003642 -0.006163 10 Atom 0.007409 -0.005280 -0.002130 11 Atom 0.006218 0.000955 -0.007173 12 Atom -0.009022 -0.010668 0.019691 13 Atom -0.004694 -0.005339 0.010033 14 Atom -0.000017 -0.002022 0.002039 15 Atom -0.005155 0.000686 0.004469 16 Atom 0.001282 -0.000036 -0.001246 17 Atom 0.002137 -0.000717 -0.001420 18 Atom 0.001229 -0.000514 -0.000715 19 Atom 0.016794 -0.172390 0.155596 20 Atom -0.020921 -0.265075 0.285996 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001132 0.000630 0.000301 2 Atom 0.000950 0.000387 0.000069 3 Atom 0.000586 -0.000167 -0.000032 4 Atom 0.000252 0.000461 0.000045 5 Atom -0.000128 0.001422 -0.000023 6 Atom -0.000002 0.002235 -0.000040 7 Atom 0.012764 0.004920 0.002414 8 Atom 0.002469 -0.003420 -0.000742 9 Atom 0.005853 0.005728 0.003173 10 Atom -0.005598 0.008879 -0.003427 11 Atom -0.011072 0.002936 -0.003741 12 Atom -0.004272 0.001342 -0.002121 13 Atom -0.001735 0.006349 -0.001777 14 Atom -0.002266 0.003673 -0.002370 15 Atom -0.000760 0.001043 -0.007819 16 Atom -0.001395 0.000958 -0.000553 17 Atom -0.001115 -0.000267 0.000179 18 Atom -0.000609 -0.000128 0.000048 19 Atom 0.742419 -0.847103 -0.829161 20 Atom 1.380635 -1.622683 -1.500317 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.611 -0.218 -0.204 -0.1734 -0.1440 0.9743 1 H(1) Bbb -0.0010 -0.530 -0.189 -0.177 -0.4308 0.9007 0.0564 Bcc 0.0021 1.140 0.407 0.380 0.8856 0.4099 0.2182 Baa -0.0014 -0.181 -0.065 -0.060 -0.2296 0.5747 0.7855 2 C(13) Bbb -0.0013 -0.173 -0.062 -0.058 -0.1385 0.7796 -0.6108 Bcc 0.0026 0.354 0.126 0.118 0.9634 0.2490 0.0994 Baa -0.0010 -0.538 -0.192 -0.179 -0.2045 0.9768 -0.0639 3 H(1) Bbb -0.0010 -0.516 -0.184 -0.172 0.0437 0.0743 0.9963 Bcc 0.0020 1.054 0.376 0.352 0.9779 0.2010 -0.0579 Baa -0.0007 -0.357 -0.127 -0.119 -0.2638 0.7152 0.6473 4 H(1) Bbb -0.0006 -0.337 -0.120 -0.112 -0.0900 -0.6864 0.7217 Bcc 0.0013 0.693 0.247 0.231 0.9604 0.1321 0.2455 Baa -0.0021 -0.275 -0.098 -0.092 -0.2466 -0.0498 0.9678 5 C(13) Bbb -0.0019 -0.251 -0.089 -0.084 0.0095 0.9985 0.0538 Bcc 0.0039 0.526 0.188 0.175 0.9691 -0.0225 0.2458 Baa -0.0017 -0.901 -0.322 -0.301 -0.4133 0.6202 0.6667 6 H(1) Bbb -0.0016 -0.865 -0.309 -0.289 0.3318 0.7844 -0.5240 Bcc 0.0033 1.766 0.630 0.589 0.8480 -0.0047 0.5300 Baa -0.0153 -2.054 -0.733 -0.685 -0.2152 0.0181 0.9764 7 C(13) Bbb -0.0054 -0.727 -0.259 -0.242 -0.6477 0.7456 -0.1566 Bcc 0.0207 2.781 0.992 0.928 0.7308 0.6662 0.1487 Baa -0.0056 -2.993 -1.068 -0.998 -0.0709 0.9308 0.3586 8 H(1) Bbb -0.0051 -2.723 -0.972 -0.908 0.2677 -0.3286 0.9057 Bcc 0.0107 5.716 2.040 1.907 0.9609 0.1603 -0.2259 Baa -0.0085 -4.560 -1.627 -1.521 -0.1543 -0.4003 0.9033 9 H(1) Bbb -0.0055 -2.949 -1.052 -0.984 -0.4362 0.8479 0.3012 Bcc 0.0141 7.509 2.679 2.505 0.8865 0.3476 0.3054 Baa -0.0075 -1.006 -0.359 -0.335 -0.2167 0.6196 0.7544 10 C(13) Bbb -0.0074 -0.988 -0.353 -0.330 0.5366 0.7212 -0.4381 Bcc 0.0149 1.994 0.711 0.665 0.8155 -0.3099 0.4888 Baa -0.0091 -4.829 -1.723 -1.611 0.2953 0.6036 0.7406 11 H(1) Bbb -0.0068 -3.652 -1.303 -1.218 -0.5744 -0.5073 0.6425 Bcc 0.0159 8.481 3.026 2.829 0.7635 -0.6151 0.1969 Baa -0.0142 -1.907 -0.681 -0.636 0.6316 0.7750 0.0235 12 C(13) Bbb -0.0057 -0.767 -0.274 -0.256 0.7732 -0.6273 -0.0932 Bcc 0.0199 2.675 0.954 0.892 0.0575 -0.0770 0.9954 Baa -0.0076 -4.038 -1.441 -1.347 0.8516 0.4545 -0.2613 13 H(1) Bbb -0.0051 -2.727 -0.973 -0.910 -0.3889 0.8819 0.2665 Bcc 0.0127 6.765 2.414 2.257 0.3516 -0.1254 0.9277 Baa -0.0035 -1.866 -0.666 -0.622 0.5537 0.8326 -0.0110 14 H(1) Bbb -0.0026 -1.404 -0.501 -0.468 -0.6039 0.4106 0.6832 Bcc 0.0061 3.270 1.167 1.091 0.5733 -0.3717 0.7302 Baa -0.0055 -2.922 -1.043 -0.975 -0.2106 0.7577 0.6177 15 H(1) Bbb -0.0052 -2.801 -0.999 -0.934 0.9742 0.2150 0.0685 Bcc 0.0107 5.723 2.042 1.909 0.0809 -0.6162 0.7834 Baa -0.0016 0.114 0.041 0.038 -0.2747 0.0945 0.9569 16 O(17) Bbb -0.0009 0.066 0.024 0.022 0.5148 0.8550 0.0634 Bcc 0.0025 -0.180 -0.064 -0.060 0.8121 -0.5100 0.2835 Baa -0.0015 0.106 0.038 0.035 0.0000 -0.2327 0.9726 17 O(17) Bbb -0.0011 0.078 0.028 0.026 0.3354 0.9162 0.2192 Bcc 0.0025 -0.184 -0.066 -0.061 0.9421 -0.3262 -0.0780 Baa -0.0007 -0.387 -0.138 -0.129 -0.0404 -0.3284 0.9437 18 H(1) Bbb -0.0007 -0.375 -0.134 -0.125 0.3038 0.8957 0.3248 Bcc 0.0014 0.762 0.272 0.254 0.9519 -0.2999 -0.0636 Baa -0.8632 62.461 22.287 20.835 -0.2543 0.8427 0.4745 19 O(17) Bbb -0.7619 55.134 19.673 18.391 0.7787 -0.1126 0.6172 Bcc 1.6251 -117.594 -41.961 -39.225 -0.5736 -0.5264 0.6276 Baa -1.5311 110.791 39.533 36.956 -0.5457 0.8168 0.1870 20 O(17) Bbb -1.4946 108.146 38.589 36.074 0.6113 0.2355 0.7555 Bcc 3.0257 -218.937 -78.122 -73.030 -0.5731 -0.5267 0.6278 --------------------------------------------------------------------------------- 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 0.000854974 -0.003899193 -0.000855584 2 6 -0.000730322 -0.000585108 0.000261069 3 1 -0.001224369 -0.000508817 0.003457720 4 1 -0.003666669 0.000218430 -0.001999170 5 6 0.001503216 -0.005163746 -0.000948935 6 1 0.000121978 0.000549337 -0.003409047 7 6 0.000365643 -0.000714374 0.000911658 8 1 -0.000505149 -0.000520121 0.003482259 9 1 0.001395732 -0.003126983 -0.000627259 10 6 -0.004602944 0.002521976 -0.002426867 11 1 -0.000515354 0.002739666 0.001641253 12 6 0.000574413 0.000185160 -0.000954545 13 1 0.001602703 -0.002739891 -0.001991794 14 1 -0.002400541 0.001362035 -0.002519474 15 1 0.003031044 0.002729220 -0.000662511 16 8 -0.000830402 0.005237525 -0.015396572 17 8 0.008197544 0.000896240 0.016471432 18 1 -0.011328621 0.003014257 0.000162504 19 8 -0.003382870 0.015147538 0.009453066 20 8 0.011539996 -0.017343149 -0.004049202 ------------------------------------------------------------------- Cartesian Forces: Max 0.017343149 RMS 0.005369085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021157735 RMS 0.003936593 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 --- 0.00320 0.00364 0.00406 0.00462 0.00470 Eigenvalues --- 0.00597 0.01135 0.03417 0.03619 0.03717 Eigenvalues --- 0.04586 0.04619 0.04814 0.05579 0.05615 Eigenvalues --- 0.05688 0.05780 0.07715 0.08140 0.08528 Eigenvalues --- 0.12348 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17563 0.17568 Eigenvalues --- 0.19720 0.20456 0.21975 0.25000 0.25000 Eigenvalues --- 0.29085 0.29390 0.29686 0.30142 0.33879 Eigenvalues --- 0.34065 0.34113 0.34159 0.34166 0.34235 Eigenvalues --- 0.34254 0.34256 0.34270 0.34280 0.34457 Eigenvalues --- 0.36592 0.39299 0.52660 0.61207 RFO step: Lambda=-3.83263409D-03 EMin= 3.20192754D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03975699 RMS(Int)= 0.00126677 Iteration 2 RMS(Cart)= 0.00121381 RMS(Int)= 0.00001307 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00001306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07139 -0.00404 0.00000 -0.01170 -0.01170 2.05969 R2 2.06877 -0.00363 0.00000 -0.01048 -0.01048 2.05829 R3 2.07050 -0.00416 0.00000 -0.01203 -0.01203 2.05847 R4 2.88594 -0.00676 0.00000 -0.02250 -0.02250 2.86345 R5 2.07535 -0.00338 0.00000 -0.00987 -0.00987 2.06548 R6 2.89827 -0.00721 0.00000 -0.02448 -0.02448 2.87379 R7 2.72517 -0.01004 0.00000 -0.02530 -0.02530 2.69987 R8 2.07062 -0.00354 0.00000 -0.01026 -0.01026 2.06036 R9 2.07220 -0.00346 0.00000 -0.01004 -0.01004 2.06216 R10 2.89196 -0.00748 0.00000 -0.02512 -0.02512 2.86684 R11 2.06566 -0.00316 0.00000 -0.00906 -0.00906 2.05660 R12 2.87681 -0.00683 0.00000 -0.02238 -0.02238 2.85442 R13 2.80201 -0.01000 0.00000 -0.02887 -0.02887 2.77314 R14 2.06859 -0.00367 0.00000 -0.01058 -0.01058 2.05802 R15 2.06903 -0.00368 0.00000 -0.01063 -0.01063 2.05840 R16 2.06935 -0.00410 0.00000 -0.01185 -0.01185 2.05750 R17 2.76466 -0.01733 0.00000 -0.04687 -0.04687 2.71779 R18 1.83972 -0.01171 0.00000 -0.02207 -0.02207 1.81765 R19 2.49997 -0.02116 0.00000 -0.03435 -0.03435 2.46562 A1 1.88540 0.00065 0.00000 0.00323 0.00322 1.88862 A2 1.88860 0.00059 0.00000 0.00457 0.00457 1.89316 A3 1.92315 -0.00060 0.00000 -0.00354 -0.00355 1.91961 A4 1.90063 0.00059 0.00000 0.00338 0.00337 1.90400 A5 1.93704 -0.00085 0.00000 -0.00569 -0.00570 1.93134 A6 1.92778 -0.00031 0.00000 -0.00152 -0.00152 1.92626 A7 1.90835 0.00039 0.00000 0.00468 0.00469 1.91305 A8 1.96858 -0.00080 0.00000 -0.00763 -0.00766 1.96092 A9 1.95853 0.00003 0.00000 -0.00312 -0.00317 1.95536 A10 1.91721 0.00010 0.00000 0.00160 0.00162 1.91883 A11 1.74110 0.00033 0.00000 0.00988 0.00989 1.75099 A12 1.95633 0.00012 0.00000 -0.00292 -0.00297 1.95336 A13 1.90582 0.00075 0.00000 0.00367 0.00367 1.90949 A14 1.89279 0.00048 0.00000 -0.00016 -0.00018 1.89261 A15 1.99161 -0.00228 0.00000 -0.01190 -0.01191 1.97970 A16 1.87408 -0.00015 0.00000 0.00520 0.00519 1.87927 A17 1.89549 0.00062 0.00000 0.00267 0.00268 1.89817 A18 1.90063 0.00068 0.00000 0.00149 0.00146 1.90208 A19 1.92319 0.00052 0.00000 0.00198 0.00197 1.92516 A20 2.02420 -0.00172 0.00000 -0.01202 -0.01204 2.01217 A21 1.89020 0.00029 0.00000 -0.00043 -0.00045 1.88975 A22 1.93241 0.00040 0.00000 0.00165 0.00163 1.93404 A23 1.76226 0.00013 0.00000 0.01010 0.01009 1.77234 A24 1.91287 0.00065 0.00000 0.00176 0.00172 1.91459 A25 1.93928 -0.00085 0.00000 -0.00558 -0.00560 1.93369 A26 1.91688 -0.00065 0.00000 -0.00433 -0.00434 1.91254 A27 1.92532 -0.00035 0.00000 -0.00140 -0.00140 1.92392 A28 1.90324 0.00061 0.00000 0.00234 0.00232 1.90556 A29 1.89542 0.00071 0.00000 0.00505 0.00505 1.90046 A30 1.88258 0.00059 0.00000 0.00436 0.00436 1.88694 A31 1.89000 -0.00310 0.00000 -0.01220 -0.01220 1.87780 A32 1.74523 -0.00064 0.00000 -0.00391 -0.00391 1.74132 A33 1.96666 -0.00409 0.00000 -0.01612 -0.01612 1.95054 D1 -1.09374 0.00017 0.00000 0.00257 0.00258 -1.09117 D2 1.04486 0.00003 0.00000 0.00279 0.00278 1.04764 D3 -3.00866 -0.00046 0.00000 -0.01028 -0.01027 -3.01893 D4 3.10179 0.00028 0.00000 0.00448 0.00449 3.10627 D5 -1.04279 0.00014 0.00000 0.00470 0.00469 -1.03811 D6 1.18687 -0.00035 0.00000 -0.00837 -0.00836 1.17851 D7 0.99198 0.00031 0.00000 0.00502 0.00503 0.99701 D8 3.13059 0.00018 0.00000 0.00524 0.00523 3.13582 D9 -0.92293 -0.00031 0.00000 -0.00783 -0.00782 -0.93075 D10 0.92939 0.00001 0.00000 -0.00740 -0.00738 0.92200 D11 -1.10763 -0.00049 0.00000 -0.01552 -0.01551 -1.12314 D12 3.05396 -0.00020 0.00000 -0.00938 -0.00938 3.04458 D13 3.06302 0.00003 0.00000 -0.00549 -0.00548 3.05754 D14 1.02601 -0.00047 0.00000 -0.01361 -0.01360 1.01240 D15 -1.09559 -0.00018 0.00000 -0.00747 -0.00748 -1.10307 D16 -1.30143 0.00055 0.00000 0.00575 0.00575 -1.29569 D17 2.94474 0.00004 0.00000 -0.00237 -0.00238 2.94236 D18 0.82314 0.00034 0.00000 0.00377 0.00375 0.82689 D19 -1.18751 0.00053 0.00000 0.00784 0.00784 -1.17967 D20 3.07682 -0.00010 0.00000 -0.00163 -0.00162 3.07519 D21 1.04865 -0.00044 0.00000 -0.00763 -0.00763 1.04101 D22 -1.13907 0.00013 0.00000 -0.00749 -0.00749 -1.14656 D23 1.07336 -0.00027 0.00000 -0.01334 -0.01335 1.06001 D24 -3.05166 -0.00042 0.00000 -0.02003 -0.02002 -3.07168 D25 0.99119 0.00001 0.00000 -0.00885 -0.00885 0.98234 D26 -3.07957 -0.00039 0.00000 -0.01470 -0.01471 -3.09428 D27 -0.92140 -0.00054 0.00000 -0.02139 -0.02138 -0.94279 D28 3.02685 0.00055 0.00000 -0.00036 -0.00036 3.02649 D29 -1.04390 0.00014 0.00000 -0.00622 -0.00623 -1.05013 D30 1.11426 0.00000 0.00000 -0.01291 -0.01290 1.10136 D31 0.93514 -0.00012 0.00000 -0.00352 -0.00352 0.93162 D32 -1.17215 0.00010 0.00000 0.00004 0.00004 -1.17211 D33 3.03822 -0.00001 0.00000 -0.00178 -0.00178 3.03644 D34 -3.14024 -0.00047 0.00000 -0.00930 -0.00929 3.13366 D35 1.03566 -0.00025 0.00000 -0.00573 -0.00573 1.02992 D36 -1.03716 -0.00037 0.00000 -0.00755 -0.00755 -1.04471 D37 -1.21118 0.00024 0.00000 0.00452 0.00453 -1.20665 D38 2.96471 0.00046 0.00000 0.00809 0.00809 2.97280 D39 0.89190 0.00034 0.00000 0.00627 0.00627 0.89817 D40 -1.13968 0.00078 0.00000 0.00964 0.00965 -1.13003 D41 3.12333 0.00003 0.00000 0.00293 0.00294 3.12627 D42 1.08403 -0.00074 0.00000 -0.00466 -0.00468 1.07935 D43 2.12212 -0.00103 0.00000 -0.12223 -0.12223 1.99989 Item Value Threshold Converged? Maximum Force 0.021158 0.000450 NO RMS Force 0.003937 0.000300 NO Maximum Displacement 0.235453 0.001800 NO RMS Displacement 0.039882 0.001200 NO Predicted change in Energy=-1.970016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.898365 2.465384 0.424484 2 6 0 2.276776 1.472994 0.179665 3 1 0 2.502205 1.447932 -0.885656 4 1 0 3.194436 1.305144 0.742062 5 6 0 1.242732 0.422953 0.532106 6 1 0 1.056098 0.438833 1.608942 7 6 0 -0.062280 0.619915 -0.223412 8 1 0 0.144399 0.688280 -1.291755 9 1 0 -0.502936 1.567729 0.090107 10 6 0 -1.067490 -0.492346 0.008790 11 1 0 -0.696241 -1.428881 -0.402892 12 6 0 -1.509533 -0.673796 1.441714 13 1 0 -1.873514 0.265371 1.855874 14 1 0 -0.671192 -1.027850 2.040306 15 1 0 -2.304081 -1.415950 1.499540 16 8 0 1.752117 -0.903177 0.380055 17 8 0 1.971243 -1.126304 -1.023725 18 1 0 2.928886 -1.216227 -1.027170 19 8 0 -2.236782 -0.240731 -0.841473 20 8 0 -2.857442 0.854518 -0.498566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089940 0.000000 3 H 1.765304 1.089199 0.000000 4 H 1.768280 1.089295 1.774553 0.000000 5 C 2.147781 1.515272 2.155668 2.152090 0.000000 6 H 2.493845 2.145315 3.054918 2.464643 1.093005 7 C 2.769414 2.522181 2.775025 3.465238 1.520742 8 H 3.029846 2.707006 2.510226 3.717480 2.145507 9 H 2.585312 2.782767 3.161857 3.763583 2.133830 10 C 4.209188 3.882766 4.160221 4.683233 2.539441 11 H 4.752034 4.195126 4.328876 4.891132 2.839564 12 C 4.743731 4.531844 5.100238 5.151023 3.099227 13 H 4.595215 4.636047 5.297297 5.292052 3.389422 14 H 4.627763 4.290306 4.976063 4.698018 2.835948 15 H 5.820744 5.574255 6.082053 6.181570 4.110642 16 O 3.372027 2.441641 2.773512 2.662332 1.428710 17 O 3.873351 2.880598 2.632048 3.244402 2.313338 18 H 4.089441 3.018875 2.701819 3.091602 2.821589 19 O 5.101484 4.934752 5.031057 5.864762 3.799238 20 O 5.105351 5.215621 5.406274 6.194146 4.249701 6 7 8 9 10 6 H 0.000000 7 C 2.154317 0.000000 8 H 3.050813 1.090297 0.000000 9 H 2.451908 1.091249 1.761254 0.000000 10 C 2.817305 1.517066 2.134003 2.137579 0.000000 11 H 3.256765 2.152135 2.445225 3.043039 1.088305 12 C 2.801495 2.557513 3.473125 2.804374 1.510496 13 H 2.945113 2.780234 3.762764 2.586997 2.153028 14 H 2.306679 2.865366 3.835743 3.250941 2.137961 15 H 3.839661 3.484104 4.267806 3.759384 2.145819 16 O 1.948229 2.444589 2.812906 3.357784 2.873466 17 O 3.196573 2.797319 2.588806 3.823611 3.271374 18 H 3.632580 3.600627 3.383861 4.558083 4.191448 19 O 4.160456 2.418919 2.595350 2.672936 1.467480 20 O 4.464323 2.818454 3.109314 2.529606 2.296819 11 12 13 14 15 11 H 0.000000 12 C 2.152712 0.000000 13 H 3.059164 1.089057 0.000000 14 H 2.476019 1.089258 1.775392 0.000000 15 H 2.490896 1.088781 1.771780 1.763342 0.000000 16 O 2.623705 3.437746 4.085186 2.940137 4.238977 17 O 2.755441 4.289400 5.001100 4.047276 4.972841 18 H 3.684628 5.107757 5.793972 4.733440 5.814473 19 O 1.994323 2.435031 2.768353 3.372726 2.620307 20 O 3.145451 2.813767 2.618892 3.843029 3.074681 16 17 18 19 20 16 O 0.000000 17 O 1.438193 0.000000 18 H 1.860931 0.961862 0.000000 19 O 4.224013 4.304060 5.260247 0.000000 20 O 5.010939 5.245536 6.168387 1.304751 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 1.896674 2.461232 0.460444 2 6 0 2.275660 1.473948 0.196606 3 1 0 2.498978 1.468793 -0.869441 4 1 0 3.194626 1.296772 0.753987 5 6 0 1.243455 0.416435 0.531668 6 1 0 1.058965 0.412240 1.608982 7 6 0 -0.063281 0.625849 -0.217494 8 1 0 0.141181 0.714141 -1.284803 9 1 0 -0.504326 1.567228 0.114333 10 6 0 -1.066827 -0.491622 -0.003857 11 1 0 -0.695397 -1.419991 -0.433483 12 6 0 -1.505799 -0.699967 1.426351 13 1 0 -1.869958 0.230995 1.858489 14 1 0 -0.665878 -1.064071 2.016643 15 1 0 -2.299431 -1.443945 1.472053 16 8 0 1.753960 -0.906097 0.354165 17 8 0 1.970508 -1.103047 -1.053925 18 1 0 2.928238 -1.191825 -1.060930 19 8 0 -2.238092 -0.225666 -0.847008 20 8 0 -2.859240 0.862380 -0.482721 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7067987 0.8951293 0.8556876 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 501.2216151909 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 = 501.2090729131 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.93D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r038.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.009199 -0.000944 0.000815 Ang= -1.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865689261 A.U. after 16 cycles NFock= 16 Conv=0.62D-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 0.000287858 -0.000002761 -0.000206895 2 6 0.000488915 0.000733936 0.000671375 3 1 -0.000061612 0.000344106 -0.000027690 4 1 0.000257264 0.000308081 0.000007108 5 6 0.000670469 -0.001851488 0.001599410 6 1 -0.000217514 0.001061874 -0.000145028 7 6 0.000141066 0.000568585 0.000300262 8 1 0.000150489 0.000285917 0.000152270 9 1 -0.000114531 -0.000203650 -0.000129799 10 6 -0.002549306 -0.000256620 -0.002825875 11 1 0.000508658 -0.000143507 0.000348839 12 6 0.000181414 -0.000719405 0.000965039 13 1 0.000082876 -0.000067316 0.000079416 14 1 -0.000424584 -0.000162261 0.000060866 15 1 -0.000016181 0.000006070 0.000328417 16 8 -0.001219357 0.001148342 -0.006110476 17 8 0.002443079 -0.001617578 0.006412459 18 1 -0.000372706 -0.000336156 -0.002475933 19 8 -0.000656741 0.004363223 0.003401919 20 8 0.000420444 -0.003459391 -0.002405684 ------------------------------------------------------------------- Cartesian Forces: Max 0.006412459 RMS 0.001692510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006963729 RMS 0.001218650 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= -1.88D-03 DEPred=-1.97D-03 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 5.0454D-01 5.0315D-01 Trust test= 9.53D-01 RLast= 1.68D-01 DXMaxT set to 5.03D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00320 0.00365 0.00406 0.00469 0.00475 Eigenvalues --- 0.00597 0.01135 0.03487 0.03697 0.03858 Eigenvalues --- 0.04569 0.04669 0.04856 0.05622 0.05662 Eigenvalues --- 0.05718 0.05814 0.07656 0.08031 0.08407 Eigenvalues --- 0.12262 0.15672 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16168 0.17384 0.17414 Eigenvalues --- 0.19698 0.20373 0.22085 0.23845 0.25067 Eigenvalues --- 0.29190 0.29541 0.29950 0.31140 0.33893 Eigenvalues --- 0.34070 0.34119 0.34155 0.34177 0.34234 Eigenvalues --- 0.34251 0.34267 0.34278 0.34437 0.35137 Eigenvalues --- 0.36425 0.41648 0.52583 0.58144 RFO step: Lambda=-5.98563720D-04 EMin= 3.20017637D-03 Quartic linear search produced a step of -0.03622. Iteration 1 RMS(Cart)= 0.01784134 RMS(Int)= 0.00020796 Iteration 2 RMS(Cart)= 0.00023048 RMS(Int)= 0.00001213 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05969 -0.00015 0.00042 -0.00267 -0.00225 2.05744 R2 2.05829 0.00001 0.00038 -0.00200 -0.00162 2.05667 R3 2.05847 0.00017 0.00044 -0.00183 -0.00139 2.05708 R4 2.86345 0.00152 0.00081 0.00059 0.00141 2.86485 R5 2.06548 -0.00009 0.00036 -0.00215 -0.00180 2.06368 R6 2.87379 0.00184 0.00089 0.00138 0.00226 2.87605 R7 2.69987 0.00128 0.00092 -0.00172 -0.00081 2.69906 R8 2.06036 -0.00010 0.00037 -0.00226 -0.00189 2.05847 R9 2.06216 -0.00017 0.00036 -0.00240 -0.00204 2.06012 R10 2.86684 0.00194 0.00091 0.00151 0.00242 2.86926 R11 2.05660 0.00016 0.00033 -0.00128 -0.00095 2.05564 R12 2.85442 0.00153 0.00081 0.00056 0.00137 2.85580 R13 2.77314 -0.00023 0.00105 -0.00621 -0.00516 2.76797 R14 2.05802 -0.00006 0.00038 -0.00219 -0.00181 2.05621 R15 2.05840 -0.00024 0.00039 -0.00272 -0.00233 2.05607 R16 2.05750 0.00003 0.00043 -0.00221 -0.00178 2.05572 R17 2.71779 -0.00322 0.00170 -0.01747 -0.01578 2.70201 R18 1.81765 -0.00033 0.00080 -0.00484 -0.00404 1.81361 R19 2.46562 -0.00374 0.00124 -0.01246 -0.01122 2.45440 A1 1.88862 -0.00036 -0.00012 -0.00279 -0.00290 1.88571 A2 1.89316 -0.00035 -0.00017 -0.00103 -0.00120 1.89196 A3 1.91961 0.00028 0.00013 0.00044 0.00057 1.92018 A4 1.90400 -0.00019 -0.00012 0.00053 0.00040 1.90441 A5 1.93134 0.00015 0.00021 -0.00025 -0.00005 1.93129 A6 1.92626 0.00044 0.00006 0.00298 0.00303 1.92929 A7 1.91305 -0.00033 -0.00017 -0.00843 -0.00863 1.90441 A8 1.96092 0.00005 0.00028 -0.00028 -0.00006 1.96086 A9 1.95536 -0.00012 0.00011 0.00343 0.00352 1.95888 A10 1.91883 -0.00040 -0.00006 -0.00791 -0.00801 1.91082 A11 1.75099 0.00017 -0.00036 0.00511 0.00479 1.75577 A12 1.95336 0.00061 0.00011 0.00779 0.00789 1.96125 A13 1.90949 -0.00067 -0.00013 -0.00207 -0.00222 1.90727 A14 1.89261 -0.00034 0.00001 -0.00090 -0.00089 1.89172 A15 1.97970 0.00170 0.00043 0.00615 0.00658 1.98628 A16 1.87927 0.00019 -0.00019 -0.00166 -0.00185 1.87742 A17 1.89817 -0.00028 -0.00010 0.00101 0.00091 1.89908 A18 1.90208 -0.00066 -0.00005 -0.00292 -0.00297 1.89911 A19 1.92516 -0.00034 -0.00007 -0.00551 -0.00560 1.91956 A20 2.01217 0.00034 0.00044 0.00054 0.00094 2.01311 A21 1.88975 0.00035 0.00002 0.00596 0.00597 1.89571 A22 1.93404 -0.00028 -0.00006 -0.00617 -0.00624 1.92780 A23 1.77234 0.00007 -0.00037 0.00251 0.00216 1.77451 A24 1.91459 -0.00015 -0.00006 0.00335 0.00327 1.91786 A25 1.93369 0.00000 0.00020 -0.00090 -0.00070 1.93299 A26 1.91254 0.00034 0.00016 0.00110 0.00126 1.91380 A27 1.92392 0.00038 0.00005 0.00190 0.00195 1.92587 A28 1.90556 -0.00015 -0.00008 -0.00027 -0.00035 1.90521 A29 1.90046 -0.00018 -0.00018 0.00001 -0.00017 1.90029 A30 1.88694 -0.00040 -0.00016 -0.00189 -0.00205 1.88489 A31 1.87780 0.00696 0.00044 0.02441 0.02486 1.90266 A32 1.74132 0.00455 0.00014 0.02656 0.02670 1.76801 A33 1.95054 0.00491 0.00058 0.01577 0.01635 1.96690 D1 -1.09117 0.00018 -0.00009 0.00966 0.00955 -1.08161 D2 1.04764 -0.00054 -0.00010 -0.00668 -0.00677 1.04087 D3 -3.01893 0.00023 0.00037 0.00646 0.00683 -3.01209 D4 3.10627 0.00035 -0.00016 0.01300 0.01283 3.11910 D5 -1.03811 -0.00036 -0.00017 -0.00334 -0.00350 -1.04160 D6 1.17851 0.00040 0.00030 0.00980 0.01011 1.18862 D7 0.99701 0.00020 -0.00018 0.01054 0.01034 1.00735 D8 3.13582 -0.00051 -0.00019 -0.00580 -0.00598 3.12983 D9 -0.93075 0.00025 0.00028 0.00734 0.00762 -0.92313 D10 0.92200 0.00009 0.00027 -0.00523 -0.00497 0.91704 D11 -1.12314 0.00044 0.00056 -0.00159 -0.00103 -1.12417 D12 3.04458 0.00040 0.00034 -0.00125 -0.00092 3.04366 D13 3.05754 -0.00059 0.00020 -0.02190 -0.02168 3.03586 D14 1.01240 -0.00024 0.00049 -0.01826 -0.01775 0.99465 D15 -1.10307 -0.00028 0.00027 -0.01792 -0.01764 -1.12070 D16 -1.29569 -0.00028 -0.00021 -0.01602 -0.01624 -1.31193 D17 2.94236 0.00006 0.00009 -0.01238 -0.01231 2.93005 D18 0.82689 0.00003 -0.00014 -0.01205 -0.01220 0.81469 D19 -1.17967 -0.00019 -0.00028 0.00103 0.00073 -1.17894 D20 3.07519 0.00015 0.00006 0.00659 0.00666 3.08185 D21 1.04101 0.00027 0.00028 0.00978 0.01006 1.05108 D22 -1.14656 0.00021 0.00027 0.00041 0.00067 -1.14588 D23 1.06001 -0.00020 0.00048 -0.01234 -0.01187 1.04815 D24 -3.07168 0.00012 0.00073 -0.00291 -0.00218 -3.07387 D25 0.98234 0.00028 0.00032 0.00262 0.00293 0.98527 D26 -3.09428 -0.00012 0.00053 -0.01014 -0.00961 -3.10388 D27 -0.94279 0.00019 0.00077 -0.00071 0.00007 -0.94271 D28 3.02649 -0.00001 0.00001 -0.00043 -0.00042 3.02607 D29 -1.05013 -0.00042 0.00023 -0.01318 -0.01296 -1.06309 D30 1.10136 -0.00011 0.00047 -0.00375 -0.00328 1.09809 D31 0.93162 0.00028 0.00013 -0.00501 -0.00488 0.92674 D32 -1.17211 0.00025 0.00000 -0.00481 -0.00482 -1.17693 D33 3.03644 0.00030 0.00006 -0.00433 -0.00427 3.03217 D34 3.13366 -0.00016 0.00034 -0.01747 -0.01713 3.11653 D35 1.02992 -0.00019 0.00021 -0.01727 -0.01706 1.01286 D36 -1.04471 -0.00014 0.00027 -0.01679 -0.01651 -1.06122 D37 -1.20665 -0.00031 -0.00016 -0.01592 -0.01609 -1.22274 D38 2.97280 -0.00034 -0.00029 -0.01573 -0.01602 2.95678 D39 0.89817 -0.00029 -0.00023 -0.01525 -0.01548 0.88269 D40 -1.13003 -0.00029 -0.00035 -0.00772 -0.00807 -1.13810 D41 3.12627 -0.00008 -0.00011 -0.00502 -0.00513 3.12114 D42 1.07935 0.00027 0.00017 -0.00065 -0.00047 1.07888 D43 1.99989 0.00002 0.00443 -0.02624 -0.02181 1.97808 Item Value Threshold Converged? Maximum Force 0.006964 0.000450 NO RMS Force 0.001219 0.000300 NO Maximum Displacement 0.071965 0.001800 NO RMS Displacement 0.017831 0.001200 NO Predicted change in Energy=-3.031517D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.898639 2.469604 0.417027 2 6 0 2.277545 1.478230 0.174151 3 1 0 2.500852 1.454258 -0.890767 4 1 0 3.196186 1.314610 0.734764 5 6 0 1.244229 0.426759 0.527663 6 1 0 1.056301 0.457376 1.602990 7 6 0 -0.064912 0.626760 -0.222301 8 1 0 0.139991 0.703335 -1.289408 9 1 0 -0.503310 1.572353 0.097277 10 6 0 -1.076318 -0.482933 0.003579 11 1 0 -0.704839 -1.415467 -0.415578 12 6 0 -1.507129 -0.683319 1.438166 13 1 0 -1.856086 0.252380 1.870208 14 1 0 -0.669000 -1.056166 2.023249 15 1 0 -2.308416 -1.416992 1.493459 16 8 0 1.753666 -0.900221 0.387697 17 8 0 1.991117 -1.164386 -0.997327 18 1 0 2.947664 -1.240827 -1.012891 19 8 0 -2.247894 -0.226056 -0.837201 20 8 0 -2.882522 0.854493 -0.495763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088752 0.000000 3 H 1.761793 1.088344 0.000000 4 H 1.765955 1.088559 1.773512 0.000000 5 C 2.147955 1.516016 2.155644 2.154369 0.000000 6 H 2.482963 2.138963 3.049481 2.463286 1.092054 7 C 2.767734 2.523744 2.777544 3.467546 1.521939 8 H 3.020674 2.703998 2.509276 3.716351 2.144198 9 H 2.583923 2.783509 3.164676 3.762858 2.133427 10 C 4.211744 3.888914 4.165179 4.692556 2.546987 11 H 4.750274 4.197127 4.328693 4.898429 2.842950 12 C 4.752147 4.538037 5.104614 5.158262 3.103427 13 H 4.596279 4.633165 5.296264 5.286116 3.383015 14 H 4.647987 4.304005 4.984144 4.713856 2.845398 15 H 5.827834 5.581569 6.087501 6.191761 4.117458 16 O 3.373070 2.444807 2.781426 2.665858 1.428283 17 O 3.900620 2.904793 2.669922 3.255419 2.327054 18 H 4.112471 3.041611 2.734600 3.105852 2.838281 19 O 5.102294 4.940346 5.037551 5.872201 3.805778 20 O 5.128477 5.240623 5.431066 6.219052 4.273223 6 7 8 9 10 6 H 0.000000 7 C 2.148837 0.000000 8 H 3.044025 1.089297 0.000000 9 H 2.437772 1.090169 1.758387 0.000000 10 C 2.826722 1.518348 2.135055 2.135724 0.000000 11 H 3.268603 2.148849 2.442671 3.038207 1.087800 12 C 2.810609 2.559970 3.474979 2.809571 1.511222 13 H 2.931796 2.779759 3.764420 2.591450 2.152446 14 H 2.333258 2.870481 3.837188 3.262811 2.138591 15 H 3.853124 3.486268 4.270226 3.760839 2.147154 16 O 1.950981 2.451733 2.826309 3.360344 2.886258 17 O 3.204004 2.834806 2.645819 3.861355 3.297779 18 H 3.647462 3.631601 3.426260 4.588647 4.219010 19 O 4.164050 2.422975 2.601972 2.674153 1.464748 20 O 4.480714 2.839995 3.128628 2.554930 2.302265 11 12 13 14 15 11 H 0.000000 12 C 2.148506 0.000000 13 H 3.054816 1.088101 0.000000 14 H 2.465412 1.088024 1.773384 0.000000 15 H 2.493167 1.087839 1.770126 1.760271 0.000000 16 O 2.637229 3.432684 4.068986 2.927228 4.241494 17 O 2.769413 4.289612 5.003094 4.026390 4.975319 18 H 3.705140 5.115044 5.798098 4.725728 5.825736 19 O 1.993360 2.436210 2.777134 3.371077 2.618008 20 O 3.146658 2.827836 2.648382 3.859498 3.073475 16 17 18 19 20 16 O 0.000000 17 O 1.429845 0.000000 18 H 1.871707 0.959723 0.000000 19 O 4.238792 4.344574 5.296646 0.000000 20 O 5.035253 5.299038 6.216821 1.298814 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 1.887190 2.471010 0.473951 2 6 0 2.271158 1.489540 0.200697 3 1 0 2.490497 1.498181 -0.865280 4 1 0 3.192930 1.315225 0.752885 5 6 0 1.245605 0.421799 0.527002 6 1 0 1.061644 0.419714 1.603448 7 6 0 -0.067608 0.635621 -0.211950 8 1 0 0.132710 0.744714 -1.277098 9 1 0 -0.510493 1.568714 0.136848 10 6 0 -1.071391 -0.486438 -0.015010 11 1 0 -0.695886 -1.403971 -0.462714 12 6 0 -1.495442 -0.731455 1.414654 13 1 0 -1.848394 0.189002 1.875246 14 1 0 -0.652818 -1.116118 1.985457 15 1 0 -2.292048 -1.471366 1.451341 16 8 0 1.762531 -0.897337 0.346284 17 8 0 1.996234 -1.119309 -1.046758 18 1 0 2.953160 -1.189355 -1.068077 19 8 0 -2.247737 -0.212255 -0.843576 20 8 0 -2.887581 0.853882 -0.468246 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7012789 0.8892837 0.8463615 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 500.3900102373 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 = 500.3774661101 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.96D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r038.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003652 -0.000461 -0.001998 Ang= -0.48 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) = -497.865940016 A.U. after 16 cycles NFock= 16 Conv=0.30D-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 -0.000166142 0.000632966 0.000070170 2 6 0.000047071 -0.000073211 -0.000238534 3 1 0.000308307 0.000133116 -0.000782370 4 1 0.000509686 -0.000080290 0.000281716 5 6 0.000327659 -0.000519376 0.000421272 6 1 0.000067727 -0.000443506 0.000502642 7 6 0.000031296 -0.000009019 -0.000285084 8 1 0.000006797 0.000067018 -0.000846121 9 1 -0.000193706 0.000698520 0.000130952 10 6 -0.000442748 -0.000501963 -0.000822166 11 1 0.000093902 -0.000491699 -0.000319315 12 6 0.000045177 0.000225510 0.000299593 13 1 -0.000314492 0.000512309 0.000491712 14 1 0.000458746 -0.000221336 0.000282510 15 1 -0.000543672 -0.000345820 0.000049276 16 8 0.000041104 -0.000483882 -0.000480589 17 8 -0.002603236 0.000796861 0.001003623 18 1 0.001927987 0.000189429 0.000168929 19 8 0.000754891 -0.001089872 -0.000396004 20 8 -0.000356356 0.001004246 0.000467788 ------------------------------------------------------------------- Cartesian Forces: Max 0.002603236 RMS 0.000616947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002219307 RMS 0.000493596 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= -2.51D-04 DEPred=-3.03D-04 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 8.76D-02 DXNew= 8.4619D-01 2.6294D-01 Trust test= 8.27D-01 RLast= 8.76D-02 DXMaxT set to 5.03D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00320 0.00363 0.00406 0.00434 0.00477 Eigenvalues --- 0.00598 0.01138 0.03448 0.03711 0.04014 Eigenvalues --- 0.04610 0.04683 0.04842 0.05604 0.05657 Eigenvalues --- 0.05712 0.05801 0.07605 0.07996 0.08472 Eigenvalues --- 0.12325 0.15607 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16033 0.16128 0.17487 0.17569 Eigenvalues --- 0.19757 0.20448 0.22053 0.24774 0.26125 Eigenvalues --- 0.29160 0.29475 0.29867 0.30631 0.33895 Eigenvalues --- 0.34075 0.34120 0.34153 0.34199 0.34238 Eigenvalues --- 0.34256 0.34276 0.34424 0.34614 0.36275 Eigenvalues --- 0.36300 0.42452 0.54051 0.59612 RFO step: Lambda=-9.52635166D-05 EMin= 3.19851984D-03 Quartic linear search produced a step of -0.14182. Iteration 1 RMS(Cart)= 0.01767678 RMS(Int)= 0.00085122 Iteration 2 RMS(Cart)= 0.00083898 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05744 0.00065 0.00032 0.00104 0.00136 2.05880 R2 2.05667 0.00083 0.00023 0.00164 0.00187 2.05855 R3 2.05708 0.00059 0.00020 0.00114 0.00134 2.05841 R4 2.86485 0.00106 -0.00020 0.00363 0.00343 2.86829 R5 2.06368 0.00047 0.00025 0.00072 0.00097 2.06466 R6 2.87605 0.00084 -0.00032 0.00334 0.00301 2.87906 R7 2.69906 -0.00076 0.00011 -0.00167 -0.00155 2.69751 R8 2.05847 0.00083 0.00027 0.00159 0.00186 2.06033 R9 2.06012 0.00072 0.00029 0.00127 0.00156 2.06168 R10 2.86926 0.00088 -0.00034 0.00346 0.00312 2.87238 R11 2.05564 0.00058 0.00014 0.00121 0.00134 2.05699 R12 2.85580 0.00115 -0.00019 0.00382 0.00363 2.85942 R13 2.76797 -0.00038 0.00073 -0.00223 -0.00150 2.76647 R14 2.05621 0.00074 0.00026 0.00137 0.00162 2.05784 R15 2.05607 0.00058 0.00033 0.00083 0.00116 2.05722 R16 2.05572 0.00064 0.00025 0.00114 0.00139 2.05711 R17 2.70201 -0.00143 0.00224 -0.00765 -0.00542 2.69660 R18 1.81361 0.00190 0.00057 0.00203 0.00261 1.81622 R19 2.45440 0.00113 0.00159 -0.00152 0.00007 2.45448 A1 1.88571 -0.00017 0.00041 -0.00167 -0.00126 1.88446 A2 1.89196 -0.00004 0.00017 -0.00070 -0.00053 1.89144 A3 1.92018 0.00009 -0.00008 0.00066 0.00058 1.92076 A4 1.90441 -0.00013 -0.00006 -0.00058 -0.00064 1.90376 A5 1.93129 0.00027 0.00001 0.00153 0.00154 1.93284 A6 1.92929 -0.00004 -0.00043 0.00065 0.00022 1.92951 A7 1.90441 0.00015 0.00122 0.00086 0.00209 1.90651 A8 1.96086 -0.00016 0.00001 -0.00103 -0.00102 1.95984 A9 1.95888 0.00013 -0.00050 -0.00020 -0.00070 1.95819 A10 1.91082 0.00025 0.00114 0.00131 0.00245 1.91327 A11 1.75577 -0.00012 -0.00068 -0.00001 -0.00069 1.75508 A12 1.96125 -0.00023 -0.00112 -0.00068 -0.00180 1.95945 A13 1.90727 0.00017 0.00031 0.00060 0.00091 1.90819 A14 1.89172 -0.00007 0.00013 -0.00089 -0.00076 1.89095 A15 1.98628 -0.00008 -0.00093 0.00190 0.00096 1.98724 A16 1.87742 -0.00006 0.00026 -0.00129 -0.00103 1.87639 A17 1.89908 -0.00009 -0.00013 -0.00031 -0.00044 1.89864 A18 1.89911 0.00013 0.00042 -0.00019 0.00024 1.89935 A19 1.91956 0.00017 0.00079 0.00021 0.00101 1.92057 A20 2.01311 -0.00016 -0.00013 -0.00070 -0.00083 2.01228 A21 1.89571 -0.00018 -0.00085 -0.00021 -0.00105 1.89466 A22 1.92780 0.00005 0.00089 -0.00042 0.00046 1.92826 A23 1.77451 -0.00002 -0.00031 0.00061 0.00030 1.77481 A24 1.91786 0.00016 -0.00046 0.00068 0.00022 1.91808 A25 1.93299 0.00036 0.00010 0.00183 0.00193 1.93492 A26 1.91380 -0.00010 -0.00018 -0.00005 -0.00023 1.91357 A27 1.92587 -0.00002 -0.00028 0.00033 0.00006 1.92593 A28 1.90521 -0.00009 0.00005 -0.00034 -0.00029 1.90492 A29 1.90029 -0.00018 0.00002 -0.00115 -0.00112 1.89917 A30 1.88489 0.00003 0.00029 -0.00071 -0.00042 1.88448 A31 1.90266 -0.00222 -0.00352 0.00007 -0.00346 1.89920 A32 1.76801 -0.00046 -0.00379 0.00560 0.00182 1.76983 A33 1.96690 -0.00065 -0.00232 0.00285 0.00053 1.96743 D1 -1.08161 -0.00010 -0.00135 -0.00101 -0.00236 -1.08397 D2 1.04087 0.00022 0.00096 0.00057 0.00153 1.04240 D3 -3.01209 -0.00011 -0.00097 -0.00139 -0.00235 -3.01445 D4 3.11910 -0.00012 -0.00182 -0.00032 -0.00214 3.11696 D5 -1.04160 0.00020 0.00050 0.00125 0.00175 -1.03985 D6 1.18862 -0.00013 -0.00143 -0.00070 -0.00214 1.18648 D7 1.00735 -0.00012 -0.00147 -0.00104 -0.00250 1.00485 D8 3.12983 0.00020 0.00085 0.00054 0.00138 3.13122 D9 -0.92313 -0.00013 -0.00108 -0.00142 -0.00250 -0.92563 D10 0.91704 -0.00012 0.00070 -0.00376 -0.00306 0.91398 D11 -1.12417 -0.00010 0.00015 -0.00205 -0.00190 -1.12607 D12 3.04366 -0.00016 0.00013 -0.00242 -0.00228 3.04137 D13 3.03586 0.00014 0.00307 -0.00244 0.00063 3.03649 D14 0.99465 0.00016 0.00252 -0.00073 0.00179 0.99644 D15 -1.12070 0.00010 0.00250 -0.00109 0.00141 -1.11930 D16 -1.31193 0.00002 0.00230 -0.00206 0.00024 -1.31169 D17 2.93005 0.00004 0.00175 -0.00035 0.00140 2.93145 D18 0.81469 -0.00002 0.00173 -0.00071 0.00102 0.81571 D19 -1.17894 0.00009 -0.00010 -0.00182 -0.00192 -1.18086 D20 3.08185 -0.00007 -0.00094 -0.00273 -0.00368 3.07817 D21 1.05108 -0.00020 -0.00143 -0.00396 -0.00539 1.04568 D22 -1.14588 -0.00011 -0.00010 -0.00608 -0.00617 -1.15205 D23 1.04815 -0.00003 0.00168 -0.00703 -0.00534 1.04280 D24 -3.07387 -0.00008 0.00031 -0.00679 -0.00648 -3.08035 D25 0.98527 -0.00001 -0.00042 -0.00424 -0.00466 0.98061 D26 -3.10388 0.00007 0.00136 -0.00519 -0.00383 -3.10772 D27 -0.94271 0.00002 -0.00001 -0.00496 -0.00497 -0.94768 D28 3.02607 -0.00006 0.00006 -0.00606 -0.00600 3.02007 D29 -1.06309 0.00002 0.00184 -0.00701 -0.00517 -1.06826 D30 1.09809 -0.00002 0.00046 -0.00678 -0.00631 1.09177 D31 0.92674 -0.00012 0.00069 -0.00687 -0.00617 0.92057 D32 -1.17693 -0.00017 0.00068 -0.00758 -0.00690 -1.18382 D33 3.03217 -0.00014 0.00061 -0.00689 -0.00628 3.02589 D34 3.11653 0.00002 0.00243 -0.00749 -0.00506 3.11147 D35 1.01286 -0.00003 0.00242 -0.00821 -0.00579 1.00707 D36 -1.06122 0.00001 0.00234 -0.00751 -0.00517 -1.06640 D37 -1.22274 0.00010 0.00228 -0.00662 -0.00433 -1.22707 D38 2.95678 0.00006 0.00227 -0.00733 -0.00506 2.95172 D39 0.88269 0.00009 0.00220 -0.00664 -0.00444 0.87825 D40 -1.13810 0.00014 0.00114 0.00294 0.00409 -1.13401 D41 3.12114 0.00003 0.00073 0.00249 0.00322 3.12436 D42 1.07888 -0.00008 0.00007 0.00238 0.00244 1.08132 D43 1.97808 -0.00054 0.00309 -0.10158 -0.09848 1.87960 Item Value Threshold Converged? Maximum Force 0.002219 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.152291 0.001800 NO RMS Displacement 0.017828 0.001200 NO Predicted change in Energy=-5.557606D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.905385 2.464796 0.407810 2 6 0 2.282098 1.470111 0.171945 3 1 0 2.507881 1.440086 -0.893312 4 1 0 3.200283 1.308270 0.735189 5 6 0 1.244731 0.422014 0.531355 6 1 0 1.055633 0.456739 1.606876 7 6 0 -0.063023 0.620233 -0.224716 8 1 0 0.144769 0.691871 -1.292610 9 1 0 -0.500528 1.569171 0.088928 10 6 0 -1.078875 -0.487276 0.003030 11 1 0 -0.711348 -1.422423 -0.415634 12 6 0 -1.509865 -0.683768 1.440122 13 1 0 -1.850377 0.254876 1.874670 14 1 0 -0.673847 -1.064967 2.023981 15 1 0 -2.318273 -1.410580 1.496843 16 8 0 1.751012 -0.905923 0.397523 17 8 0 1.982969 -1.172902 -0.984934 18 1 0 2.943257 -1.160238 -1.022407 19 8 0 -2.249137 -0.225962 -0.836829 20 8 0 -2.876984 0.859667 -0.498835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089469 0.000000 3 H 1.762370 1.089335 0.000000 4 H 1.766774 1.089266 1.774490 0.000000 5 C 2.150508 1.517832 2.159096 2.156660 0.000000 6 H 2.488399 2.142468 3.054003 2.466671 1.092570 7 C 2.770764 2.525713 2.780059 3.470444 1.523534 8 H 3.022327 2.705319 2.510690 3.718613 2.146995 9 H 2.586938 2.785626 3.167331 3.765864 2.134863 10 C 4.217153 3.893076 4.169289 4.698004 2.550506 11 H 4.757712 4.203894 4.334232 4.907335 2.850436 12 C 4.758472 4.541635 5.108615 5.162426 3.104257 13 H 4.597954 4.631784 5.297251 5.283676 3.378184 14 H 4.660866 4.312108 4.990920 4.722513 2.849559 15 H 5.834708 5.587231 6.093513 6.198929 4.121355 16 O 3.374268 2.445092 2.782601 2.667781 1.427462 17 O 3.895972 2.900579 2.666764 3.255286 2.321181 18 H 4.032811 2.963501 2.639679 3.041174 2.793329 19 O 5.103857 4.942305 5.040647 5.875482 3.807744 20 O 5.125378 5.238198 5.430402 6.217495 4.270992 6 7 8 9 10 6 H 0.000000 7 C 2.152406 0.000000 8 H 3.048275 1.090279 0.000000 9 H 2.441989 1.090993 1.759179 0.000000 10 C 2.831892 1.519999 2.136907 2.137952 0.000000 11 H 3.277807 2.151562 2.443821 3.041161 1.088510 12 C 2.812533 2.562314 3.478220 2.814288 1.513141 13 H 2.925297 2.781284 3.768718 2.595831 2.156164 14 H 2.341083 2.875699 3.841404 3.273095 2.140565 15 H 3.857749 3.489142 4.274099 3.763686 2.149436 16 O 1.950112 2.450930 2.826572 3.360172 2.887759 17 O 3.198931 2.824774 2.636479 3.852259 3.289536 18 H 3.618131 3.583868 3.366727 4.532592 4.204991 19 O 4.166447 2.422771 2.604024 2.671546 1.463954 20 O 4.479046 2.837401 3.128774 2.548804 2.302025 11 12 13 14 15 11 H 0.000000 12 C 2.151062 0.000000 13 H 3.058792 1.088960 0.000000 14 H 2.465949 1.088637 1.774402 0.000000 15 H 2.497982 1.088576 1.770713 1.761096 0.000000 16 O 2.644091 3.430697 4.061949 2.924142 4.245264 17 O 2.765088 4.280191 4.991035 4.015457 4.971558 18 H 3.713900 5.110907 5.777070 4.730011 5.838920 19 O 1.993419 2.437338 2.782524 3.371899 2.618038 20 O 3.147195 2.830329 2.655790 3.862983 3.073909 16 17 18 19 20 16 O 0.000000 17 O 1.426979 0.000000 18 H 1.871450 0.961102 0.000000 19 O 4.241128 4.339281 5.279040 0.000000 20 O 5.033798 5.290253 6.182989 1.298854 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 1.894887 2.459619 0.508938 2 6 0 2.276394 1.480177 0.222425 3 1 0 2.496585 1.504086 -0.844157 4 1 0 3.198587 1.296653 0.772315 5 6 0 1.247416 0.409062 0.535045 6 1 0 1.063935 0.389577 1.611921 7 6 0 -0.065600 0.635932 -0.203653 8 1 0 0.135966 0.761393 -1.267767 9 1 0 -0.507195 1.565465 0.158599 10 6 0 -1.073412 -0.487901 -0.025575 11 1 0 -0.702446 -1.398935 -0.491681 12 6 0 -1.495406 -0.757666 1.402271 13 1 0 -1.839295 0.156251 1.884277 14 1 0 -0.653925 -1.161817 1.962361 15 1 0 -2.299035 -1.491527 1.427236 16 8 0 1.761076 -0.907419 0.333356 17 8 0 1.987174 -1.104513 -1.061744 18 1 0 2.947149 -1.083898 -1.103450 19 8 0 -2.249780 -0.193012 -0.845550 20 8 0 -2.882415 0.870632 -0.451270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7034364 0.8901687 0.8472083 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 500.4994594675 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 = 500.4868728699 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.99D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r038.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.009012 -0.000305 0.000816 Ang= -1.04 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) = -497.865982580 A.U. after 15 cycles NFock= 15 Conv=0.57D-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 -0.000019216 0.000137700 -0.000051426 2 6 -0.000116108 -0.000153865 0.000071108 3 1 -0.000002885 0.000154122 -0.000263976 4 1 0.000132846 -0.000040558 0.000140891 5 6 -0.000546394 0.000076365 0.000469873 6 1 -0.000029662 0.000079073 0.000110931 7 6 0.000096207 0.000217106 -0.000023817 8 1 -0.000015566 -0.000056581 -0.000098191 9 1 -0.000111977 0.000126399 0.000061074 10 6 0.000044033 0.000015537 0.000061830 11 1 -0.000028501 -0.000052287 -0.000041593 12 6 0.000086055 0.000169251 0.000012194 13 1 -0.000059768 0.000108784 0.000076356 14 1 0.000200849 -0.000058087 0.000031750 15 1 -0.000168461 -0.000064407 -0.000069989 16 8 0.000073265 -0.000155666 -0.000407382 17 8 -0.000477705 -0.000113684 0.000284503 18 1 0.000786658 -0.000209463 -0.000279939 19 8 0.000506710 -0.001137937 -0.000595310 20 8 -0.000350377 0.000958200 0.000511114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137937 RMS 0.000301701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001102331 RMS 0.000222847 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= -4.26D-05 DEPred=-5.56D-05 R= 7.66D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 8.4619D-01 3.0810D-01 Trust test= 7.66D-01 RLast= 1.03D-01 DXMaxT set to 5.03D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00321 0.00354 0.00406 0.00459 0.00593 Eigenvalues --- 0.00656 0.01143 0.03437 0.03730 0.03987 Eigenvalues --- 0.04594 0.04675 0.04865 0.05591 0.05645 Eigenvalues --- 0.05704 0.05800 0.07609 0.07993 0.08484 Eigenvalues --- 0.12298 0.14559 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16077 0.16123 0.17458 0.17536 Eigenvalues --- 0.19676 0.20362 0.22222 0.24705 0.26574 Eigenvalues --- 0.29205 0.29614 0.29962 0.31692 0.33885 Eigenvalues --- 0.34070 0.34117 0.34125 0.34205 0.34245 Eigenvalues --- 0.34251 0.34264 0.34342 0.34532 0.35142 Eigenvalues --- 0.36167 0.43928 0.52460 0.59849 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.31851840D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79517 0.20483 Iteration 1 RMS(Cart)= 0.00695714 RMS(Int)= 0.00009035 Iteration 2 RMS(Cart)= 0.00008687 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05880 0.00012 -0.00028 0.00073 0.00046 2.05926 R2 2.05855 0.00025 -0.00038 0.00118 0.00080 2.05934 R3 2.05841 0.00019 -0.00027 0.00085 0.00058 2.05899 R4 2.86829 0.00009 -0.00070 0.00124 0.00053 2.86882 R5 2.06466 0.00012 -0.00020 0.00059 0.00039 2.06505 R6 2.87906 -0.00011 -0.00062 0.00057 -0.00005 2.87901 R7 2.69751 0.00062 0.00032 0.00054 0.00086 2.69837 R8 2.06033 0.00009 -0.00038 0.00083 0.00045 2.06078 R9 2.06168 0.00017 -0.00032 0.00091 0.00060 2.06227 R10 2.87238 -0.00011 -0.00064 0.00058 -0.00006 2.87233 R11 2.05699 0.00005 -0.00027 0.00055 0.00028 2.05726 R12 2.85942 0.00001 -0.00074 0.00111 0.00037 2.85979 R13 2.76647 -0.00011 0.00031 -0.00073 -0.00042 2.76605 R14 2.05784 0.00014 -0.00033 0.00086 0.00053 2.05837 R15 2.05722 0.00019 -0.00024 0.00083 0.00059 2.05781 R16 2.05711 0.00016 -0.00028 0.00082 0.00054 2.05765 R17 2.69660 0.00010 0.00111 -0.00138 -0.00027 2.69632 R18 1.81622 0.00079 -0.00053 0.00202 0.00148 1.81770 R19 2.45448 0.00110 -0.00002 0.00153 0.00152 2.45599 A1 1.88446 -0.00013 0.00026 -0.00126 -0.00101 1.88345 A2 1.89144 0.00000 0.00011 -0.00016 -0.00005 1.89138 A3 1.92076 0.00005 -0.00012 0.00019 0.00007 1.92083 A4 1.90376 0.00003 0.00013 0.00028 0.00041 1.90417 A5 1.93284 0.00012 -0.00032 0.00106 0.00075 1.93358 A6 1.92951 -0.00007 -0.00005 -0.00016 -0.00020 1.92931 A7 1.90651 0.00002 -0.00043 0.00081 0.00038 1.90689 A8 1.95984 -0.00014 0.00021 -0.00104 -0.00083 1.95901 A9 1.95819 0.00002 0.00014 -0.00029 -0.00014 1.95805 A10 1.91327 0.00002 -0.00050 0.00105 0.00055 1.91382 A11 1.75508 -0.00001 0.00014 0.00015 0.00029 1.75537 A12 1.95945 0.00010 0.00037 -0.00043 -0.00006 1.95939 A13 1.90819 0.00014 -0.00019 0.00107 0.00088 1.90907 A14 1.89095 0.00010 0.00016 0.00004 0.00020 1.89115 A15 1.98724 -0.00032 -0.00020 -0.00117 -0.00136 1.98588 A16 1.87639 -0.00003 0.00021 0.00021 0.00043 1.87682 A17 1.89864 0.00005 0.00009 -0.00017 -0.00008 1.89856 A18 1.89935 0.00007 -0.00005 0.00008 0.00003 1.89937 A19 1.92057 0.00010 -0.00021 0.00122 0.00101 1.92158 A20 2.01228 -0.00018 0.00017 -0.00123 -0.00106 2.01122 A21 1.89466 -0.00001 0.00022 -0.00091 -0.00069 1.89396 A22 1.92826 0.00004 -0.00010 0.00076 0.00066 1.92892 A23 1.77481 -0.00003 -0.00006 0.00021 0.00015 1.77496 A24 1.91808 0.00010 -0.00005 0.00010 0.00005 1.91813 A25 1.93492 0.00007 -0.00040 0.00096 0.00057 1.93548 A26 1.91357 -0.00011 0.00005 -0.00061 -0.00057 1.91301 A27 1.92593 -0.00009 -0.00001 -0.00051 -0.00052 1.92540 A28 1.90492 0.00003 0.00006 0.00014 0.00020 1.90512 A29 1.89917 0.00000 0.00023 -0.00043 -0.00020 1.89896 A30 1.88448 0.00011 0.00009 0.00045 0.00054 1.88502 A31 1.89920 0.00097 0.00071 0.00090 0.00161 1.90081 A32 1.76983 0.00052 -0.00037 0.00221 0.00184 1.77167 A33 1.96743 -0.00071 -0.00011 -0.00250 -0.00261 1.96483 D1 -1.08397 0.00002 0.00048 0.00106 0.00154 -1.08243 D2 1.04240 -0.00003 -0.00031 0.00227 0.00195 1.04435 D3 -3.01445 0.00000 0.00048 0.00058 0.00106 -3.01339 D4 3.11696 0.00008 0.00044 0.00184 0.00228 3.11923 D5 -1.03985 0.00003 -0.00036 0.00304 0.00268 -1.03717 D6 1.18648 0.00006 0.00044 0.00135 0.00179 1.18827 D7 1.00485 0.00001 0.00051 0.00089 0.00140 1.00625 D8 3.13122 -0.00004 -0.00028 0.00209 0.00181 3.13303 D9 -0.92563 -0.00001 0.00051 0.00040 0.00091 -0.92472 D10 0.91398 0.00006 0.00063 0.00002 0.00064 0.91462 D11 -1.12607 -0.00004 0.00039 -0.00085 -0.00046 -1.12653 D12 3.04137 0.00002 0.00047 -0.00022 0.00025 3.04162 D13 3.03649 0.00002 -0.00013 0.00108 0.00095 3.03744 D14 0.99644 -0.00008 -0.00037 0.00021 -0.00016 0.99629 D15 -1.11930 -0.00003 -0.00029 0.00084 0.00056 -1.11874 D16 -1.31169 0.00007 -0.00005 0.00163 0.00158 -1.31011 D17 2.93145 -0.00003 -0.00029 0.00076 0.00047 2.93193 D18 0.81571 0.00003 -0.00021 0.00139 0.00119 0.81690 D19 -1.18086 0.00006 0.00039 0.00092 0.00132 -1.17954 D20 3.07817 0.00003 0.00075 0.00003 0.00078 3.07895 D21 1.04568 -0.00003 0.00110 -0.00109 0.00001 1.04570 D22 -1.15205 -0.00003 0.00126 -0.00603 -0.00477 -1.15682 D23 1.04280 -0.00003 0.00109 -0.00494 -0.00385 1.03895 D24 -3.08035 -0.00003 0.00133 -0.00642 -0.00509 -3.08544 D25 0.98061 -0.00002 0.00095 -0.00558 -0.00462 0.97599 D26 -3.10772 -0.00003 0.00078 -0.00449 -0.00370 -3.11142 D27 -0.94768 -0.00003 0.00102 -0.00596 -0.00495 -0.95263 D28 3.02007 0.00001 0.00123 -0.00537 -0.00415 3.01592 D29 -1.06826 0.00001 0.00106 -0.00428 -0.00323 -1.07148 D30 1.09177 0.00000 0.00129 -0.00576 -0.00447 1.08731 D31 0.92057 -0.00003 0.00126 -0.00427 -0.00300 0.91757 D32 -1.18382 -0.00005 0.00141 -0.00466 -0.00324 -1.18707 D33 3.02589 -0.00005 0.00129 -0.00452 -0.00324 3.02266 D34 3.11147 0.00000 0.00104 -0.00294 -0.00191 3.10956 D35 1.00707 -0.00002 0.00119 -0.00333 -0.00215 1.00493 D36 -1.06640 -0.00002 0.00106 -0.00320 -0.00214 -1.06853 D37 -1.22707 0.00003 0.00089 -0.00223 -0.00134 -1.22842 D38 2.95172 0.00002 0.00104 -0.00262 -0.00158 2.95013 D39 0.87825 0.00002 0.00091 -0.00248 -0.00157 0.87667 D40 -1.13401 0.00007 -0.00084 0.00065 -0.00019 -1.13420 D41 3.12436 -0.00002 -0.00066 -0.00047 -0.00113 3.12323 D42 1.08132 -0.00009 -0.00050 -0.00148 -0.00198 1.07934 D43 1.87960 0.00030 0.02017 0.01172 0.03189 1.91149 Item Value Threshold Converged? Maximum Force 0.001102 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.052443 0.001800 NO RMS Displacement 0.006956 0.001200 NO Predicted change in Energy=-1.075461D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.901983 2.468005 0.409552 2 6 0 2.279276 1.473501 0.172738 3 1 0 2.505091 1.445665 -0.893004 4 1 0 3.197701 1.311549 0.736149 5 6 0 1.242347 0.424279 0.531321 6 1 0 1.051817 0.458682 1.606810 7 6 0 -0.064121 0.621822 -0.227094 8 1 0 0.144586 0.692865 -1.295093 9 1 0 -0.503126 1.570631 0.085938 10 6 0 -1.078678 -0.486858 0.000529 11 1 0 -0.712423 -1.421425 -0.420913 12 6 0 -1.506095 -0.684974 1.438671 13 1 0 -1.843509 0.253598 1.876482 14 1 0 -0.668751 -1.069378 2.019099 15 1 0 -2.316295 -1.410182 1.495819 16 8 0 1.750167 -0.903559 0.397484 17 8 0 1.985685 -1.171464 -0.984042 18 1 0 2.946927 -1.187989 -1.015179 19 8 0 -2.250695 -0.223328 -0.835790 20 8 0 -2.876124 0.862354 -0.490481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089711 0.000000 3 H 1.762263 1.089758 0.000000 4 H 1.767184 1.089571 1.775341 0.000000 5 C 2.150991 1.518114 2.160197 2.156991 0.000000 6 H 2.488692 2.143146 3.055358 2.467843 1.092777 7 C 2.771150 2.525219 2.779030 3.470309 1.523507 8 H 3.024133 2.705702 2.510054 3.718901 2.147791 9 H 2.587383 2.785449 3.165962 3.766433 2.135220 10 C 4.216972 3.892110 4.168507 4.697108 2.549328 11 H 4.759460 4.205149 4.335375 4.908871 2.852104 12 C 4.755560 4.537690 5.105482 5.158036 3.099623 13 H 4.591753 4.624745 5.291636 5.275739 3.370624 14 H 4.659655 4.308845 4.987891 4.718498 2.845486 15 H 5.832167 5.584393 6.091642 6.195891 4.118184 16 O 3.375002 2.445584 2.784622 2.667724 1.427917 17 O 3.898056 2.901753 2.669726 3.254750 2.322772 18 H 4.060549 2.990056 2.673253 3.062309 2.810100 19 O 5.102831 4.941356 5.040468 5.874680 3.806539 20 O 5.120398 5.233690 5.427684 6.212708 4.265887 6 7 8 9 10 6 H 0.000000 7 C 2.152936 0.000000 8 H 3.049418 1.090517 0.000000 9 H 2.442812 1.091308 1.759901 0.000000 10 C 2.830759 1.519970 2.136998 2.138181 0.000000 11 H 3.280092 2.152375 2.443129 3.041892 1.088657 12 C 2.806979 2.561596 3.478024 2.814887 1.513336 13 H 2.915081 2.779720 3.768868 2.595622 2.156952 14 H 2.337799 2.875955 3.840688 3.276308 2.140559 15 H 3.853460 3.488518 4.274100 3.763057 2.149445 16 O 1.950862 2.451229 2.826885 3.360953 2.886794 17 O 3.200312 2.826756 2.638584 3.854624 3.290652 18 H 3.630123 3.600403 3.386603 4.552506 4.210552 19 O 4.163895 2.421962 2.605330 2.668684 1.463729 20 O 4.471052 2.834535 3.130625 2.542644 2.300495 11 12 13 14 15 11 H 0.000000 12 C 2.151820 0.000000 13 H 3.059916 1.089241 0.000000 14 H 2.465665 1.088948 1.775011 0.000000 15 H 2.499278 1.088860 1.771043 1.761923 0.000000 16 O 2.646188 3.425652 4.054746 2.916898 4.242537 17 O 2.767559 4.277702 4.987598 4.009402 4.971290 18 H 3.714631 5.109188 5.778249 4.721656 5.835750 19 O 1.993450 2.437360 2.783825 3.371757 2.617122 20 O 3.146759 2.827160 2.653185 3.860321 3.069726 16 17 18 19 20 16 O 0.000000 17 O 1.426834 0.000000 18 H 1.873166 0.961887 0.000000 19 O 4.241531 4.343715 5.289426 0.000000 20 O 5.030855 5.293129 6.195735 1.299656 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 1.889826 2.464485 0.501682 2 6 0 2.272623 1.484409 0.218158 3 1 0 2.493332 1.506577 -0.848786 4 1 0 3.194900 1.303419 0.769350 5 6 0 1.244570 0.412804 0.533496 6 1 0 1.059148 0.396998 1.610311 7 6 0 -0.066944 0.635509 -0.209074 8 1 0 0.135981 0.756437 -1.273699 9 1 0 -0.510765 1.566049 0.148798 10 6 0 -1.072877 -0.489387 -0.027365 11 1 0 -0.702435 -1.401281 -0.492549 12 6 0 -1.491812 -0.755584 1.402256 13 1 0 -1.833360 0.159767 1.883840 14 1 0 -0.649032 -1.160128 1.960713 15 1 0 -2.296821 -1.488251 1.430147 16 8 0 1.760643 -0.904024 0.337083 17 8 0 1.991104 -1.107261 -1.056271 18 1 0 2.952268 -1.115676 -1.092596 19 8 0 -2.250774 -0.196292 -0.845385 20 8 0 -2.881774 0.868215 -0.448181 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7033474 0.8909532 0.8472695 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 500.5037932335 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 = 500.4912168757 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.99D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r038.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001549 0.000016 -0.000404 Ang= 0.18 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) = -497.865991864 A.U. after 11 cycles NFock= 11 Conv=0.93D-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 -0.000005778 -0.000002664 0.000008469 2 6 0.000002502 -0.000045402 0.000024240 3 1 -0.000035991 -0.000030634 0.000062740 4 1 -0.000019151 0.000002096 -0.000012936 5 6 -0.000026509 0.000199544 -0.000149138 6 1 0.000017208 0.000004986 -0.000090039 7 6 0.000132608 0.000058236 0.000000702 8 1 0.000043908 -0.000015558 0.000072216 9 1 -0.000025416 -0.000092055 -0.000003617 10 6 -0.000059419 0.000061069 0.000078101 11 1 0.000021279 0.000037011 0.000066604 12 6 0.000051994 -0.000038110 0.000074268 13 1 0.000028085 -0.000047866 -0.000046629 14 1 -0.000020236 -0.000017756 -0.000045557 15 1 -0.000011015 0.000033679 -0.000018436 16 8 0.000121786 -0.000165757 0.000107272 17 8 -0.000007020 -0.000003003 -0.000159520 18 1 -0.000078376 0.000045116 0.000108069 19 8 0.000175431 -0.000365305 -0.000160602 20 8 -0.000305890 0.000382374 0.000083792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382374 RMS 0.000107478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000487910 RMS 0.000072145 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= -9.28D-06 DEPred=-1.08D-05 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 8.4619D-01 1.0864D-01 Trust test= 8.63D-01 RLast= 3.62D-02 DXMaxT set to 5.03D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00321 0.00346 0.00405 0.00445 0.00597 Eigenvalues --- 0.00666 0.01143 0.03446 0.03760 0.04095 Eigenvalues --- 0.04650 0.04716 0.04858 0.05588 0.05641 Eigenvalues --- 0.05701 0.05805 0.07602 0.07987 0.08460 Eigenvalues --- 0.12393 0.15793 0.15993 0.16000 0.16000 Eigenvalues --- 0.16042 0.16085 0.16389 0.17429 0.17518 Eigenvalues --- 0.19677 0.20399 0.22253 0.26048 0.27742 Eigenvalues --- 0.29185 0.29910 0.30012 0.32027 0.33816 Eigenvalues --- 0.34015 0.34103 0.34131 0.34201 0.34237 Eigenvalues --- 0.34255 0.34263 0.34388 0.34869 0.35984 Eigenvalues --- 0.36685 0.43757 0.51367 0.57568 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.68993168D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87507 0.10689 0.01804 Iteration 1 RMS(Cart)= 0.00135696 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05926 0.00000 -0.00008 0.00014 0.00006 2.05932 R2 2.05934 -0.00007 -0.00013 0.00006 -0.00008 2.05927 R3 2.05899 -0.00002 -0.00010 0.00011 0.00001 2.05900 R4 2.86882 -0.00011 -0.00013 -0.00014 -0.00027 2.86855 R5 2.06505 -0.00009 -0.00007 -0.00012 -0.00018 2.06487 R6 2.87901 -0.00008 -0.00005 -0.00020 -0.00025 2.87876 R7 2.69837 0.00012 -0.00008 0.00050 0.00042 2.69879 R8 2.06078 -0.00006 -0.00009 -0.00002 -0.00011 2.06067 R9 2.06227 -0.00007 -0.00010 -0.00001 -0.00011 2.06216 R10 2.87233 0.00005 -0.00005 0.00019 0.00014 2.87246 R11 2.05726 -0.00005 -0.00006 -0.00004 -0.00009 2.05717 R12 2.85979 -0.00004 -0.00011 0.00003 -0.00008 2.85971 R13 2.76605 0.00015 0.00008 0.00030 0.00038 2.76642 R14 2.05837 -0.00007 -0.00010 -0.00001 -0.00011 2.05826 R15 2.05781 -0.00003 -0.00009 0.00009 -0.00001 2.05780 R16 2.05765 -0.00002 -0.00009 0.00012 0.00003 2.05768 R17 2.69632 0.00003 0.00013 0.00002 0.00015 2.69647 R18 1.81770 -0.00008 -0.00023 0.00028 0.00005 1.81775 R19 2.45599 0.00049 -0.00019 0.00112 0.00093 2.45692 A1 1.88345 0.00003 0.00015 -0.00013 0.00002 1.88347 A2 1.89138 0.00000 0.00002 0.00005 0.00007 1.89145 A3 1.92083 0.00000 -0.00002 0.00003 0.00001 1.92084 A4 1.90417 0.00002 -0.00004 0.00016 0.00012 1.90429 A5 1.93358 -0.00006 -0.00012 -0.00013 -0.00025 1.93333 A6 1.92931 0.00001 0.00002 0.00002 0.00005 1.92935 A7 1.90689 -0.00001 -0.00009 -0.00008 -0.00017 1.90672 A8 1.95901 0.00003 0.00012 -0.00001 0.00011 1.95912 A9 1.95805 -0.00002 0.00003 -0.00003 0.00000 1.95805 A10 1.91382 -0.00001 -0.00011 0.00003 -0.00009 1.91373 A11 1.75537 0.00000 -0.00002 -0.00002 -0.00004 1.75533 A12 1.95939 0.00001 0.00004 0.00011 0.00015 1.95954 A13 1.90907 -0.00007 -0.00013 -0.00020 -0.00033 1.90874 A14 1.89115 0.00003 -0.00001 0.00033 0.00032 1.89148 A15 1.98588 0.00005 0.00015 -0.00018 -0.00002 1.98586 A16 1.87682 0.00002 -0.00003 0.00034 0.00030 1.87712 A17 1.89856 0.00003 0.00002 0.00016 0.00018 1.89874 A18 1.89937 -0.00007 -0.00001 -0.00043 -0.00044 1.89894 A19 1.92158 -0.00003 -0.00014 -0.00027 -0.00041 1.92117 A20 2.01122 0.00003 0.00015 0.00004 0.00019 2.01141 A21 1.89396 0.00003 0.00011 0.00042 0.00053 1.89449 A22 1.92892 -0.00003 -0.00009 -0.00051 -0.00060 1.92832 A23 1.77496 -0.00001 -0.00002 -0.00011 -0.00014 1.77483 A24 1.91813 0.00000 -0.00001 0.00043 0.00042 1.91856 A25 1.93548 -0.00003 -0.00011 0.00002 -0.00009 1.93539 A26 1.91301 -0.00002 0.00007 -0.00023 -0.00016 1.91285 A27 1.92540 -0.00001 0.00006 -0.00023 -0.00016 1.92524 A28 1.90512 0.00003 -0.00002 0.00028 0.00026 1.90538 A29 1.89896 0.00001 0.00005 -0.00008 -0.00003 1.89893 A30 1.88502 0.00002 -0.00006 0.00025 0.00019 1.88521 A31 1.90081 -0.00015 -0.00014 -0.00015 -0.00029 1.90052 A32 1.77167 -0.00020 -0.00026 -0.00066 -0.00092 1.77074 A33 1.96483 0.00021 0.00032 0.00007 0.00039 1.96521 D1 -1.08243 -0.00001 -0.00015 0.00034 0.00019 -1.08224 D2 1.04435 -0.00001 -0.00027 0.00031 0.00003 1.04439 D3 -3.01339 0.00001 -0.00009 0.00043 0.00034 -3.01305 D4 3.11923 0.00000 -0.00025 0.00057 0.00032 3.11956 D5 -1.03717 -0.00001 -0.00037 0.00053 0.00017 -1.03700 D6 1.18827 0.00001 -0.00019 0.00066 0.00047 1.18874 D7 1.00625 0.00000 -0.00013 0.00044 0.00031 1.00656 D8 3.13303 0.00000 -0.00025 0.00041 0.00015 3.13318 D9 -0.92472 0.00002 -0.00007 0.00053 0.00046 -0.92426 D10 0.91462 0.00000 -0.00003 0.00049 0.00047 0.91509 D11 -1.12653 -0.00001 0.00009 0.00001 0.00011 -1.12643 D12 3.04162 0.00002 0.00001 0.00043 0.00044 3.04207 D13 3.03744 0.00000 -0.00013 0.00040 0.00027 3.03771 D14 0.99629 -0.00002 -0.00001 -0.00008 -0.00010 0.99619 D15 -1.11874 0.00001 -0.00009 0.00034 0.00024 -1.11850 D16 -1.31011 0.00000 -0.00020 0.00045 0.00025 -1.30986 D17 2.93193 -0.00002 -0.00008 -0.00003 -0.00012 2.93181 D18 0.81690 0.00001 -0.00017 0.00039 0.00022 0.81712 D19 -1.17954 -0.00002 -0.00013 -0.00003 -0.00016 -1.17970 D20 3.07895 0.00000 -0.00003 0.00009 0.00006 3.07901 D21 1.04570 0.00001 0.00010 0.00002 0.00012 1.04582 D22 -1.15682 0.00003 0.00071 -0.00050 0.00020 -1.15662 D23 1.03895 -0.00001 0.00058 -0.00139 -0.00081 1.03814 D24 -3.08544 0.00004 0.00075 -0.00046 0.00030 -3.08514 D25 0.97599 0.00000 0.00066 -0.00076 -0.00010 0.97588 D26 -3.11142 -0.00004 0.00053 -0.00165 -0.00112 -3.11254 D27 -0.95263 0.00001 0.00071 -0.00072 -0.00001 -0.95264 D28 3.01592 0.00001 0.00063 -0.00051 0.00012 3.01604 D29 -1.07148 -0.00004 0.00050 -0.00139 -0.00090 -1.07238 D30 1.08731 0.00001 0.00067 -0.00046 0.00021 1.08752 D31 0.91757 0.00003 0.00049 -0.00254 -0.00205 0.91551 D32 -1.18707 0.00002 0.00053 -0.00275 -0.00222 -1.18929 D33 3.02266 0.00002 0.00052 -0.00277 -0.00226 3.02040 D34 3.10956 -0.00001 0.00033 -0.00330 -0.00297 3.10659 D35 1.00493 -0.00002 0.00037 -0.00351 -0.00314 1.00179 D36 -1.06853 -0.00003 0.00036 -0.00354 -0.00318 -1.07171 D37 -1.22842 -0.00004 0.00025 -0.00347 -0.00323 -1.23164 D38 2.95013 -0.00005 0.00029 -0.00368 -0.00339 2.94674 D39 0.87667 -0.00005 0.00028 -0.00371 -0.00343 0.87324 D40 -1.13420 -0.00005 -0.00005 -0.00328 -0.00333 -1.13753 D41 3.12323 -0.00003 0.00008 -0.00309 -0.00301 3.12022 D42 1.07934 0.00002 0.00020 -0.00263 -0.00243 1.07691 D43 1.91149 -0.00004 -0.00221 -0.00048 -0.00269 1.90880 Item Value Threshold Converged? Maximum Force 0.000488 0.000450 NO RMS Force 0.000072 0.000300 YES Maximum Displacement 0.006182 0.001800 NO RMS Displacement 0.001357 0.001200 NO Predicted change in Energy=-1.060055D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.902335 2.467812 0.409647 2 6 0 2.279478 1.473208 0.172863 3 1 0 2.505250 1.445269 -0.892844 4 1 0 3.197805 1.311001 0.736372 5 6 0 1.242347 0.424280 0.531109 6 1 0 1.051568 0.458926 1.606449 7 6 0 -0.063837 0.621954 -0.227492 8 1 0 0.145375 0.692445 -1.295370 9 1 0 -0.502985 1.570764 0.085135 10 6 0 -1.078826 -0.486362 0.000454 11 1 0 -0.712372 -1.421010 -0.420508 12 6 0 -1.505816 -0.684708 1.438646 13 1 0 -1.840703 0.254274 1.877372 14 1 0 -0.668981 -1.071751 2.018044 15 1 0 -2.317842 -1.407919 1.495468 16 8 0 1.750134 -0.903854 0.397722 17 8 0 1.985941 -1.171739 -0.983838 18 1 0 2.947269 -1.185691 -1.014375 19 8 0 -2.250982 -0.223608 -0.836265 20 8 0 -2.879395 0.860502 -0.489592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089744 0.000000 3 H 1.762266 1.089717 0.000000 4 H 1.767258 1.089577 1.775389 0.000000 5 C 2.150897 1.517969 2.159857 2.156901 0.000000 6 H 2.488325 2.142825 3.054918 2.467670 1.092681 7 C 2.771095 2.525083 2.778623 3.470177 1.523374 8 H 3.024222 2.705493 2.509538 3.718590 2.147391 9 H 2.587580 2.785555 3.165702 3.766621 2.135300 10 C 4.216860 3.892024 4.168307 4.696985 2.549257 11 H 4.759074 4.204730 4.334944 4.908334 2.851596 12 C 4.755283 4.537319 5.105027 5.157528 3.099335 13 H 4.589586 4.622450 5.289600 5.273056 3.368460 14 H 4.661235 4.309863 4.988426 4.719346 2.846447 15 H 5.831826 5.584401 6.091546 6.196057 4.118481 16 O 3.375120 2.445646 2.784625 2.667586 1.428138 17 O 3.898092 2.901701 2.669587 3.254495 2.322774 18 H 4.058055 2.987511 2.670599 3.059633 2.808432 19 O 5.103536 4.941922 5.040842 5.875159 3.806943 20 O 5.124161 5.237197 5.431295 6.215972 4.268592 6 7 8 9 10 6 H 0.000000 7 C 2.152683 0.000000 8 H 3.048978 1.090459 0.000000 9 H 2.442789 1.091250 1.760003 0.000000 10 C 2.830437 1.520043 2.137151 2.137881 0.000000 11 H 3.279360 2.152105 2.442909 3.041419 1.088606 12 C 2.806470 2.561774 3.478193 2.815105 1.513294 13 H 2.912132 2.779010 3.768659 2.595139 2.156808 14 H 2.339374 2.877024 3.841129 3.278197 2.140403 15 H 3.853616 3.488484 4.274078 3.762353 2.149301 16 O 1.950945 2.451423 2.826655 3.361249 2.887064 17 O 3.200267 2.826834 2.638166 3.854710 3.291105 18 H 3.628659 3.599101 3.384814 4.550959 4.210509 19 O 4.164077 2.422640 2.606234 2.669127 1.463928 20 O 4.472932 2.837775 3.134766 2.545998 2.301355 11 12 13 14 15 11 H 0.000000 12 C 2.151313 0.000000 13 H 3.059405 1.089182 0.000000 14 H 2.463819 1.088943 1.775124 0.000000 15 H 2.499734 1.088875 1.770989 1.762055 0.000000 16 O 2.645919 3.425312 4.052744 2.916462 4.243532 17 O 2.767737 4.277616 4.986306 4.008729 4.972453 18 H 3.714973 5.108646 5.775845 4.720786 5.836960 19 O 1.993476 2.437848 2.785772 3.371818 2.616112 20 O 3.147389 2.827100 2.654979 3.861058 3.066193 16 17 18 19 20 16 O 0.000000 17 O 1.426911 0.000000 18 H 1.872587 0.961914 0.000000 19 O 4.241979 4.344220 5.289531 0.000000 20 O 5.033172 5.295827 6.197768 1.300146 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 1.890629 2.464757 0.499876 2 6 0 2.273203 1.484357 0.217041 3 1 0 2.493799 1.505659 -0.849902 4 1 0 3.195410 1.303442 0.768386 5 6 0 1.244903 0.413341 0.532879 6 1 0 1.059301 0.398550 1.609580 7 6 0 -0.066365 0.635740 -0.209943 8 1 0 0.137006 0.755353 -1.274572 9 1 0 -0.510255 1.566573 0.146901 10 6 0 -1.072782 -0.488626 -0.027036 11 1 0 -0.702221 -1.400968 -0.491129 12 6 0 -1.491210 -0.754024 1.402838 13 1 0 -1.830144 0.162072 1.884721 14 1 0 -0.648912 -1.160816 1.960379 15 1 0 -2.298099 -1.484628 1.431070 16 8 0 1.760860 -0.903971 0.337794 17 8 0 1.991506 -1.108177 -1.055468 18 1 0 2.952740 -1.114128 -1.091136 19 8 0 -2.250852 -0.196797 -0.845617 20 8 0 -2.884732 0.866371 -0.447814 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7043649 0.8904412 0.8468753 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 500.4539082375 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 = 500.4413290270 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.99D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r038.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000388 -0.000057 -0.000042 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865992960 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 0.000005462 -0.000024163 0.000003105 2 6 0.000020371 -0.000013761 -0.000001816 3 1 -0.000004950 -0.000005867 0.000033268 4 1 -0.000023290 0.000006807 -0.000017757 5 6 -0.000013106 0.000086679 -0.000001764 6 1 0.000003342 -0.000006694 -0.000018667 7 6 -0.000014329 -0.000003781 -0.000036635 8 1 0.000002828 -0.000001830 0.000029936 9 1 -0.000000455 -0.000019118 0.000001128 10 6 -0.000076664 -0.000011681 0.000003449 11 1 0.000004177 0.000004576 0.000004549 12 6 0.000010553 0.000013533 0.000033048 13 1 0.000009698 -0.000031656 0.000005393 14 1 -0.000021584 -0.000003255 -0.000035238 15 1 0.000009421 0.000032623 -0.000007211 16 8 -0.000017531 -0.000008638 0.000038099 17 8 0.000118989 -0.000005802 -0.000037941 18 1 -0.000104429 0.000002868 -0.000009407 19 8 0.000074869 -0.000022551 0.000000568 20 8 0.000016628 0.000011711 0.000013892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118989 RMS 0.000031869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103795 RMS 0.000021719 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= -1.10D-06 DEPred=-1.06D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4619D-01 3.2701D-02 Trust test= 1.03D+00 RLast= 1.09D-02 DXMaxT set to 5.03D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00297 0.00321 0.00385 0.00408 0.00627 Eigenvalues --- 0.00667 0.01143 0.03443 0.03776 0.04166 Eigenvalues --- 0.04633 0.04765 0.04852 0.05590 0.05637 Eigenvalues --- 0.05704 0.05813 0.07607 0.08001 0.08459 Eigenvalues --- 0.12236 0.15741 0.15932 0.16000 0.16002 Eigenvalues --- 0.16046 0.16094 0.16403 0.17448 0.17821 Eigenvalues --- 0.19755 0.20431 0.22306 0.25673 0.27863 Eigenvalues --- 0.29155 0.29808 0.30039 0.31889 0.33861 Eigenvalues --- 0.34071 0.34104 0.34133 0.34206 0.34237 Eigenvalues --- 0.34259 0.34285 0.34478 0.35104 0.35886 Eigenvalues --- 0.37851 0.44029 0.53531 0.58298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-9.12344392D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08185 -0.07272 -0.00431 -0.00482 Iteration 1 RMS(Cart)= 0.00112658 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05932 -0.00002 0.00002 -0.00006 -0.00004 2.05928 R2 2.05927 -0.00003 0.00001 -0.00009 -0.00008 2.05919 R3 2.05900 -0.00003 0.00001 -0.00008 -0.00007 2.05894 R4 2.86855 -0.00003 0.00000 -0.00011 -0.00011 2.86844 R5 2.06487 -0.00002 -0.00001 -0.00008 -0.00008 2.06479 R6 2.87876 -0.00002 -0.00001 -0.00010 -0.00011 2.87865 R7 2.69879 0.00001 0.00003 0.00011 0.00014 2.69893 R8 2.06067 -0.00003 0.00000 -0.00009 -0.00009 2.06058 R9 2.06216 -0.00002 0.00000 -0.00005 -0.00005 2.06212 R10 2.87246 -0.00001 0.00003 0.00000 0.00003 2.87249 R11 2.05717 0.00000 0.00000 -0.00001 -0.00001 2.05715 R12 2.85971 -0.00001 0.00001 0.00000 0.00001 2.85972 R13 2.76642 -0.00008 0.00002 -0.00025 -0.00023 2.76619 R14 2.05826 -0.00003 0.00000 -0.00009 -0.00008 2.05817 R15 2.05780 -0.00003 0.00001 -0.00010 -0.00009 2.05772 R16 2.05768 -0.00003 0.00001 -0.00008 -0.00006 2.05761 R17 2.69647 0.00005 -0.00002 0.00009 0.00007 2.69654 R18 1.81775 -0.00010 0.00003 -0.00017 -0.00014 1.81762 R19 2.45692 0.00000 0.00009 0.00013 0.00022 2.45714 A1 1.88347 0.00001 -0.00001 0.00003 0.00001 1.88348 A2 1.89145 0.00000 0.00000 -0.00001 -0.00001 1.89144 A3 1.92084 -0.00001 0.00000 -0.00004 -0.00004 1.92080 A4 1.90429 0.00000 0.00001 0.00000 0.00001 1.90431 A5 1.93333 -0.00001 -0.00001 -0.00004 -0.00004 1.93329 A6 1.92935 0.00001 0.00000 0.00006 0.00006 1.92941 A7 1.90672 -0.00001 0.00000 0.00001 0.00001 1.90673 A8 1.95912 0.00003 0.00000 0.00016 0.00015 1.95927 A9 1.95805 -0.00001 0.00000 -0.00009 -0.00009 1.95796 A10 1.91373 -0.00001 0.00001 0.00001 0.00002 1.91375 A11 1.75533 0.00001 0.00000 0.00001 0.00001 1.75533 A12 1.95954 -0.00002 0.00000 -0.00012 -0.00011 1.95943 A13 1.90874 -0.00001 -0.00001 -0.00005 -0.00006 1.90868 A14 1.89148 0.00000 0.00002 0.00001 0.00003 1.89151 A15 1.98586 0.00002 -0.00001 0.00006 0.00005 1.98591 A16 1.87712 0.00001 0.00002 0.00008 0.00011 1.87723 A17 1.89874 0.00000 0.00001 0.00011 0.00012 1.89886 A18 1.89894 -0.00001 -0.00003 -0.00021 -0.00025 1.89869 A19 1.92117 0.00001 -0.00002 0.00008 0.00006 1.92123 A20 2.01141 0.00001 0.00000 0.00001 0.00001 2.01142 A21 1.89449 -0.00005 0.00003 -0.00030 -0.00027 1.89422 A22 1.92832 -0.00001 -0.00004 -0.00008 -0.00012 1.92820 A23 1.77483 0.00000 -0.00001 0.00001 0.00000 1.77483 A24 1.91856 0.00004 0.00004 0.00028 0.00031 1.91887 A25 1.93539 0.00003 0.00001 0.00025 0.00025 1.93565 A26 1.91285 -0.00003 -0.00002 -0.00021 -0.00023 1.91261 A27 1.92524 -0.00001 -0.00002 -0.00010 -0.00012 1.92512 A28 1.90538 0.00000 0.00002 0.00010 0.00012 1.90550 A29 1.89893 -0.00001 -0.00001 -0.00009 -0.00010 1.89883 A30 1.88521 0.00001 0.00002 0.00005 0.00007 1.88528 A31 1.90052 -0.00002 -0.00003 0.00004 0.00001 1.90053 A32 1.77074 0.00002 -0.00005 0.00019 0.00014 1.77088 A33 1.96521 -0.00005 0.00001 -0.00020 -0.00019 1.96502 D1 -1.08224 0.00000 0.00002 0.00006 0.00008 -1.08216 D2 1.04439 0.00001 0.00003 0.00019 0.00022 1.04460 D3 -3.01305 0.00000 0.00003 0.00009 0.00011 -3.01294 D4 3.11956 0.00000 0.00004 0.00008 0.00011 3.11967 D5 -1.03700 0.00001 0.00005 0.00020 0.00025 -1.03675 D6 1.18874 0.00000 0.00004 0.00010 0.00014 1.18889 D7 1.00656 0.00000 0.00003 0.00006 0.00008 1.00664 D8 3.13318 0.00001 0.00004 0.00018 0.00022 3.13340 D9 -0.92426 0.00000 0.00003 0.00008 0.00011 -0.92415 D10 0.91509 -0.00001 0.00003 0.00019 0.00022 0.91531 D11 -1.12643 -0.00001 0.00000 0.00011 0.00010 -1.12633 D12 3.04207 0.00000 0.00003 0.00033 0.00036 3.04243 D13 3.03771 0.00000 0.00003 0.00032 0.00035 3.03806 D14 0.99619 0.00000 0.00000 0.00024 0.00024 0.99643 D15 -1.11850 0.00001 0.00003 0.00046 0.00050 -1.11800 D16 -1.30986 0.00000 0.00004 0.00027 0.00031 -1.30955 D17 2.93181 0.00000 0.00000 0.00019 0.00020 2.93200 D18 0.81712 0.00001 0.00003 0.00042 0.00045 0.81757 D19 -1.17970 -0.00001 -0.00001 0.00010 0.00009 -1.17961 D20 3.07901 0.00000 -0.00001 0.00011 0.00010 3.07911 D21 1.04582 0.00001 -0.00002 0.00014 0.00013 1.04594 D22 -1.15662 -0.00001 -0.00006 -0.00062 -0.00067 -1.15730 D23 1.03814 -0.00001 -0.00013 -0.00065 -0.00078 1.03737 D24 -3.08514 0.00001 -0.00005 -0.00051 -0.00057 -3.08571 D25 0.97588 -0.00001 -0.00007 -0.00056 -0.00063 0.97525 D26 -3.11254 -0.00001 -0.00014 -0.00059 -0.00073 -3.11327 D27 -0.95264 0.00001 -0.00007 -0.00045 -0.00052 -0.95316 D28 3.01604 -0.00001 -0.00006 -0.00051 -0.00057 3.01547 D29 -1.07238 -0.00001 -0.00013 -0.00054 -0.00067 -1.07305 D30 1.08752 0.00001 -0.00005 -0.00041 -0.00046 1.08706 D31 0.91551 -0.00002 -0.00023 -0.00244 -0.00266 0.91285 D32 -1.18929 -0.00003 -0.00024 -0.00258 -0.00282 -1.19211 D33 3.02040 -0.00002 -0.00024 -0.00245 -0.00269 3.01770 D34 3.10659 -0.00001 -0.00029 -0.00238 -0.00267 3.10392 D35 1.00179 -0.00001 -0.00030 -0.00252 -0.00283 0.99896 D36 -1.07171 -0.00001 -0.00030 -0.00240 -0.00270 -1.07441 D37 -1.23164 0.00001 -0.00030 -0.00226 -0.00256 -1.23420 D38 2.94674 0.00000 -0.00032 -0.00240 -0.00272 2.94402 D39 0.87324 0.00001 -0.00032 -0.00228 -0.00259 0.87065 D40 -1.13753 0.00000 -0.00025 0.00049 0.00024 -1.13729 D41 3.12022 0.00001 -0.00024 0.00051 0.00027 3.12050 D42 1.07691 0.00000 -0.00020 0.00049 0.00028 1.07719 D43 1.90880 -0.00001 -0.00040 -0.00088 -0.00128 1.90751 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.005754 0.001800 NO RMS Displacement 0.001127 0.001200 YES Predicted change in Energy=-1.899801D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.901946 2.467862 0.409546 2 6 0 2.279192 1.473283 0.172913 3 1 0 2.505102 1.445244 -0.892719 4 1 0 3.197416 1.311212 0.736561 5 6 0 1.242063 0.424399 0.531044 6 1 0 1.051018 0.459180 1.606288 7 6 0 -0.063921 0.621592 -0.227909 8 1 0 0.145576 0.691582 -1.295716 9 1 0 -0.503295 1.570431 0.084229 10 6 0 -1.078998 -0.486578 0.000456 11 1 0 -0.712833 -1.421352 -0.420458 12 6 0 -1.505540 -0.684789 1.438806 13 1 0 -1.837658 0.254610 1.878635 14 1 0 -0.669284 -1.074601 2.017098 15 1 0 -2.319450 -1.405837 1.495546 16 8 0 1.750103 -0.903749 0.397966 17 8 0 1.986433 -1.171773 -0.983516 18 1 0 2.947705 -1.184436 -1.014077 19 8 0 -2.251011 -0.223555 -0.836166 20 8 0 -2.878800 0.861068 -0.489532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089723 0.000000 3 H 1.762225 1.089675 0.000000 4 H 1.767207 1.089542 1.775335 0.000000 5 C 2.150802 1.517911 2.159744 2.156868 0.000000 6 H 2.488187 2.142751 3.054786 2.467673 1.092637 7 C 2.771226 2.525116 2.778534 3.470172 1.523315 8 H 3.024553 2.705594 2.509536 3.718577 2.147259 9 H 2.587739 2.785594 3.165525 3.766695 2.135253 10 C 4.216882 3.892074 4.168389 4.696979 2.549261 11 H 4.759408 4.205142 4.335379 4.908731 2.851977 12 C 4.754950 4.536955 5.104733 5.157030 3.098976 13 H 4.587085 4.619860 5.287493 5.269982 3.365935 14 H 4.663099 4.311177 4.989327 4.720514 2.847562 15 H 5.831391 5.584460 6.091697 6.196307 4.118786 16 O 3.375048 2.445581 2.784539 2.667473 1.428212 17 O 3.898038 2.901613 2.669464 3.254282 2.322874 18 H 4.057042 2.986524 2.669427 3.058650 2.808017 19 O 5.103193 4.941684 5.040704 5.874890 3.806662 20 O 5.123051 5.236269 5.430490 6.215008 4.267759 6 7 8 9 10 6 H 0.000000 7 C 2.152613 0.000000 8 H 3.048845 1.090413 0.000000 9 H 2.442832 1.091226 1.760015 0.000000 10 C 2.830216 1.520057 2.137219 2.137695 0.000000 11 H 3.279522 2.152158 2.442834 3.041280 1.088599 12 C 2.805833 2.561803 3.478245 2.815207 1.513300 13 H 2.908689 2.778192 3.768378 2.594573 2.156962 14 H 2.341087 2.878123 3.841632 3.280203 2.140206 15 H 3.853648 3.488291 4.273952 3.761437 2.149198 16 O 1.950983 2.451340 2.826331 3.361219 2.887189 17 O 3.200326 2.826845 2.637862 3.854673 3.291589 18 H 3.628388 3.598567 3.383886 4.550270 4.210774 19 O 4.163544 2.422316 2.606203 2.668337 1.463807 20 O 4.471849 2.837136 3.134567 2.544685 2.301200 11 12 13 14 15 11 H 0.000000 12 C 2.151225 0.000000 13 H 3.059397 1.089139 0.000000 14 H 2.462481 1.088898 1.775126 0.000000 15 H 2.500506 1.088843 1.770865 1.762038 0.000000 16 O 2.646466 3.424982 4.050457 2.916198 4.244765 17 O 2.768639 4.277694 4.984992 4.008236 4.974048 18 H 3.715918 5.108588 5.773936 4.720455 5.838676 19 O 1.993369 2.438023 2.787409 3.371535 2.615216 20 O 3.147321 2.827367 2.657063 3.861602 3.064681 16 17 18 19 20 16 O 0.000000 17 O 1.426948 0.000000 18 H 1.872672 0.961841 0.000000 19 O 4.242011 4.344739 5.289762 0.000000 20 O 5.032789 5.295937 6.197369 1.300263 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 1.890043 2.464571 0.501245 2 6 0 2.272774 1.484387 0.217958 3 1 0 2.493509 1.506255 -0.848902 4 1 0 3.194888 1.303310 0.769336 5 6 0 1.244534 0.413167 0.533022 6 1 0 1.058666 0.397840 1.609625 7 6 0 -0.066544 0.635489 -0.210036 8 1 0 0.137109 0.755269 -1.274544 9 1 0 -0.510714 1.566127 0.146895 10 6 0 -1.072986 -0.488918 -0.027397 11 1 0 -0.702664 -1.401084 -0.492007 12 6 0 -1.490951 -0.755089 1.402475 13 1 0 -1.827164 0.161076 1.886031 14 1 0 -0.649198 -1.164899 1.958537 15 1 0 -2.299698 -1.483603 1.430283 16 8 0 1.760818 -0.904021 0.337433 17 8 0 1.991999 -1.107494 -1.055885 18 1 0 2.953168 -1.112082 -1.091522 19 8 0 -2.250931 -0.196384 -0.845688 20 8 0 -2.884249 0.867024 -0.447248 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7042407 0.8905318 0.8469385 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 500.4622694559 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 = 500.4496888703 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.99D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r038.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000290 0.000013 -0.000020 Ang= -0.03 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) = -497.865993209 A.U. after 8 cycles NFock= 8 Conv=0.94D-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 0.000003941 -0.000008375 0.000002321 2 6 0.000001407 0.000004432 -0.000002006 3 1 0.000004001 -0.000000264 0.000004781 4 1 -0.000007140 -0.000000585 -0.000004018 5 6 -0.000000157 0.000020239 -0.000008070 6 1 -0.000002914 -0.000011426 0.000011812 7 6 0.000001922 -0.000012641 0.000002648 8 1 -0.000005104 0.000000179 0.000000991 9 1 0.000003447 0.000000563 -0.000001495 10 6 -0.000027183 -0.000004241 -0.000028695 11 1 0.000009057 -0.000002554 0.000001889 12 6 -0.000001725 0.000012154 -0.000008871 13 1 0.000002335 -0.000004564 0.000012569 14 1 0.000000783 -0.000001608 -0.000005557 15 1 0.000001092 0.000007855 -0.000000857 16 8 -0.000004586 -0.000000246 0.000011698 17 8 0.000023902 0.000002590 -0.000012922 18 1 -0.000026747 -0.000000839 0.000002818 19 8 -0.000012215 0.000071504 0.000038750 20 8 0.000035886 -0.000072175 -0.000017788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072175 RMS 0.000017596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083393 RMS 0.000010834 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.48D-07 DEPred=-1.90D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 8.53D-03 DXMaxT set to 5.03D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00321 0.00386 0.00407 0.00646 Eigenvalues --- 0.00711 0.01143 0.03431 0.03775 0.04181 Eigenvalues --- 0.04613 0.04799 0.04859 0.05594 0.05654 Eigenvalues --- 0.05713 0.05806 0.07615 0.08003 0.08459 Eigenvalues --- 0.12437 0.15490 0.15909 0.16000 0.16004 Eigenvalues --- 0.16054 0.16128 0.16473 0.17506 0.17982 Eigenvalues --- 0.19969 0.20460 0.22791 0.25961 0.28102 Eigenvalues --- 0.29151 0.29826 0.30036 0.31895 0.33981 Eigenvalues --- 0.34081 0.34108 0.34140 0.34205 0.34243 Eigenvalues --- 0.34258 0.34293 0.34426 0.35116 0.35902 Eigenvalues --- 0.37706 0.44116 0.52694 0.63699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.93415627D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17731 -0.13927 -0.03000 -0.00809 0.00005 Iteration 1 RMS(Cart)= 0.00081715 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05928 -0.00001 0.00000 -0.00002 -0.00003 2.05925 R2 2.05919 0.00000 -0.00001 -0.00001 -0.00002 2.05917 R3 2.05894 -0.00001 -0.00001 -0.00003 -0.00003 2.05890 R4 2.86844 0.00000 -0.00003 0.00000 -0.00002 2.86841 R5 2.06479 0.00001 -0.00002 0.00003 0.00001 2.06480 R6 2.87865 -0.00001 -0.00003 -0.00002 -0.00005 2.87860 R7 2.69893 0.00000 0.00005 0.00000 0.00004 2.69897 R8 2.06058 0.00000 -0.00002 -0.00001 -0.00002 2.06056 R9 2.06212 0.00000 -0.00001 -0.00001 -0.00001 2.06210 R10 2.87249 -0.00001 0.00001 -0.00002 -0.00001 2.87248 R11 2.05715 0.00000 0.00000 0.00002 0.00001 2.05717 R12 2.85972 0.00000 0.00000 0.00000 0.00001 2.85973 R13 2.76619 -0.00003 -0.00003 -0.00012 -0.00015 2.76604 R14 2.05817 0.00000 -0.00001 0.00000 -0.00001 2.05816 R15 2.05772 0.00000 -0.00001 -0.00001 -0.00002 2.05770 R16 2.05761 -0.00001 -0.00001 -0.00002 -0.00002 2.05759 R17 2.69654 0.00001 0.00002 -0.00003 -0.00001 2.69653 R18 1.81762 -0.00003 -0.00001 -0.00006 -0.00007 1.81755 R19 2.45714 -0.00008 0.00009 -0.00014 -0.00005 2.45709 A1 1.88348 0.00000 0.00000 0.00002 0.00002 1.88350 A2 1.89144 0.00000 0.00000 -0.00002 -0.00002 1.89143 A3 1.92080 0.00000 -0.00001 0.00000 0.00000 1.92080 A4 1.90431 0.00000 0.00001 -0.00002 -0.00001 1.90429 A5 1.93329 0.00000 -0.00001 0.00004 0.00003 1.93331 A6 1.92941 0.00000 0.00001 -0.00002 -0.00001 1.92940 A7 1.90673 0.00000 0.00000 0.00007 0.00007 1.90680 A8 1.95927 0.00001 0.00003 0.00007 0.00009 1.95937 A9 1.95796 0.00000 -0.00002 0.00001 -0.00001 1.95795 A10 1.91375 0.00000 0.00000 0.00001 0.00001 1.91376 A11 1.75533 0.00000 0.00000 -0.00009 -0.00008 1.75525 A12 1.95943 -0.00001 -0.00001 -0.00008 -0.00009 1.95934 A13 1.90868 0.00001 -0.00002 0.00009 0.00007 1.90875 A14 1.89151 0.00000 0.00002 -0.00003 -0.00001 1.89150 A15 1.98591 -0.00001 0.00000 -0.00005 -0.00006 1.98585 A16 1.87723 0.00000 0.00003 0.00000 0.00003 1.87726 A17 1.89886 0.00000 0.00003 0.00001 0.00004 1.89890 A18 1.89869 0.00001 -0.00006 -0.00001 -0.00007 1.89862 A19 1.92123 0.00000 0.00000 -0.00003 -0.00003 1.92120 A20 2.01142 -0.00001 0.00000 -0.00011 -0.00010 2.01132 A21 1.89422 0.00001 -0.00003 0.00004 0.00001 1.89423 A22 1.92820 0.00000 -0.00004 -0.00003 -0.00006 1.92813 A23 1.77483 0.00000 0.00000 0.00010 0.00010 1.77492 A24 1.91887 0.00000 0.00007 0.00005 0.00012 1.91899 A25 1.93565 0.00002 0.00005 0.00016 0.00021 1.93586 A26 1.91261 -0.00001 -0.00005 -0.00010 -0.00016 1.91246 A27 1.92512 0.00000 -0.00003 -0.00001 -0.00004 1.92508 A28 1.90550 0.00000 0.00003 -0.00003 0.00000 1.90550 A29 1.89883 -0.00001 -0.00002 -0.00003 -0.00005 1.89878 A30 1.88528 0.00000 0.00002 0.00001 0.00003 1.88531 A31 1.90053 -0.00001 0.00000 -0.00003 -0.00002 1.90051 A32 1.77088 0.00000 0.00000 -0.00001 0.00000 1.77088 A33 1.96502 0.00000 -0.00004 0.00004 0.00000 1.96502 D1 -1.08216 0.00000 0.00003 -0.00003 0.00000 -1.08216 D2 1.04460 0.00000 0.00006 0.00007 0.00012 1.04472 D3 -3.01294 0.00000 0.00004 0.00003 0.00007 -3.01287 D4 3.11967 0.00000 0.00005 -0.00009 -0.00004 3.11963 D5 -1.03675 0.00000 0.00007 0.00001 0.00009 -1.03667 D6 1.18889 0.00000 0.00006 -0.00003 0.00003 1.18892 D7 1.00664 0.00000 0.00004 -0.00007 -0.00003 1.00661 D8 3.13340 0.00000 0.00006 0.00003 0.00009 3.13349 D9 -0.92415 0.00000 0.00004 -0.00001 0.00004 -0.92411 D10 0.91531 0.00000 0.00006 0.00010 0.00016 0.91546 D11 -1.12633 0.00000 0.00002 0.00007 0.00009 -1.12624 D12 3.04243 0.00000 0.00008 0.00014 0.00022 3.04265 D13 3.03806 0.00001 0.00008 0.00023 0.00031 3.03837 D14 0.99643 0.00000 0.00004 0.00021 0.00024 0.99667 D15 -1.11800 0.00000 0.00010 0.00028 0.00038 -1.11762 D16 -1.30955 0.00000 0.00008 0.00009 0.00017 -1.30938 D17 2.93200 0.00000 0.00003 0.00006 0.00010 2.93210 D18 0.81757 0.00000 0.00010 0.00013 0.00023 0.81780 D19 -1.17961 0.00000 0.00002 -0.00003 -0.00001 -1.17962 D20 3.07911 0.00000 0.00003 -0.00006 -0.00003 3.07908 D21 1.04594 0.00000 0.00003 0.00001 0.00004 1.04598 D22 -1.15730 0.00000 -0.00015 -0.00056 -0.00071 -1.15800 D23 1.03737 -0.00001 -0.00020 -0.00070 -0.00090 1.03646 D24 -3.08571 -0.00001 -0.00013 -0.00068 -0.00081 -3.08652 D25 0.97525 0.00000 -0.00015 -0.00047 -0.00062 0.97463 D26 -3.11327 0.00000 -0.00020 -0.00062 -0.00082 -3.11409 D27 -0.95316 0.00000 -0.00013 -0.00059 -0.00073 -0.95389 D28 3.01547 0.00000 -0.00013 -0.00047 -0.00060 3.01487 D29 -1.07305 0.00000 -0.00018 -0.00062 -0.00080 -1.07385 D30 1.08706 0.00000 -0.00011 -0.00060 -0.00071 1.08635 D31 0.91285 0.00000 -0.00057 -0.00083 -0.00140 0.91145 D32 -1.19211 0.00000 -0.00061 -0.00083 -0.00144 -1.19355 D33 3.01770 0.00000 -0.00059 -0.00077 -0.00136 3.01635 D34 3.10392 -0.00001 -0.00060 -0.00098 -0.00158 3.10234 D35 0.99896 -0.00001 -0.00064 -0.00098 -0.00162 0.99735 D36 -1.07441 0.00000 -0.00062 -0.00092 -0.00154 -1.07595 D37 -1.23420 0.00000 -0.00059 -0.00085 -0.00143 -1.23564 D38 2.94402 0.00000 -0.00062 -0.00085 -0.00147 2.94255 D39 0.87065 0.00000 -0.00060 -0.00079 -0.00139 0.86926 D40 -1.13729 0.00000 -0.00009 -0.00106 -0.00115 -1.13844 D41 3.12050 0.00000 -0.00008 -0.00109 -0.00116 3.11933 D42 1.07719 -0.00001 -0.00006 -0.00113 -0.00119 1.07600 D43 1.90751 0.00000 -0.00007 0.00026 0.00019 1.90770 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004070 0.001800 NO RMS Displacement 0.000817 0.001200 YES Predicted change in Energy=-4.815594D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.901787 2.467984 0.409472 2 6 0 2.279057 1.473377 0.173059 3 1 0 2.505340 1.445217 -0.892479 4 1 0 3.197068 1.311330 0.737026 5 6 0 1.241776 0.424588 0.530973 6 1 0 1.050350 0.459434 1.606153 7 6 0 -0.063938 0.621548 -0.228451 8 1 0 0.145823 0.691164 -1.296219 9 1 0 -0.503406 1.570470 0.083271 10 6 0 -1.079095 -0.486504 0.000103 11 1 0 -0.713114 -1.421297 -0.420948 12 6 0 -1.505031 -0.684781 1.438626 13 1 0 -1.835505 0.254784 1.879320 14 1 0 -0.668919 -1.076160 2.016050 15 1 0 -2.319943 -1.404666 1.495488 16 8 0 1.749841 -0.903612 0.398267 17 8 0 1.986637 -1.171816 -0.983092 18 1 0 2.947882 -1.184678 -1.013287 19 8 0 -2.251272 -0.223253 -0.836074 20 8 0 -2.879576 0.860663 -0.488261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089709 0.000000 3 H 1.762216 1.089664 0.000000 4 H 1.767171 1.089524 1.775303 0.000000 5 C 2.150778 1.517897 2.159743 2.156835 0.000000 6 H 2.488225 2.142793 3.054820 2.467693 1.092644 7 C 2.771344 2.525163 2.778588 3.470174 1.523288 8 H 3.024877 2.705794 2.509765 3.718708 2.147278 9 H 2.587835 2.785604 3.165490 3.766704 2.135215 10 C 4.216899 3.892073 4.168504 4.696896 2.549187 11 H 4.759602 4.205362 4.335630 4.908939 2.852199 12 C 4.754524 4.536367 5.104314 5.156204 3.098303 13 H 4.585418 4.617999 5.286107 5.267629 3.364005 14 H 4.663751 4.311301 4.989268 4.720367 2.847534 15 H 5.830940 5.584152 6.091599 6.195911 4.118532 16 O 3.375037 2.445581 2.784565 2.667432 1.428235 17 O 3.898022 2.901593 2.669481 3.254222 2.322868 18 H 4.057154 2.986637 2.669604 3.058716 2.808072 19 O 5.103141 4.941739 5.041065 5.874862 3.806560 20 O 5.123557 5.236818 5.431612 6.215307 4.267850 6 7 8 9 10 6 H 0.000000 7 C 2.152601 0.000000 8 H 3.048874 1.090400 0.000000 9 H 2.442894 1.091218 1.760019 0.000000 10 C 2.829970 1.520053 2.137236 2.137634 0.000000 11 H 3.279648 2.152138 2.442614 3.041198 1.088606 12 C 2.804864 2.561717 3.478207 2.815387 1.513302 13 H 2.905969 2.777708 3.768306 2.594477 2.157109 14 H 2.341356 2.878541 3.841661 3.281414 2.140089 15 H 3.853050 3.488133 4.273890 3.761064 2.149163 16 O 1.950941 2.451261 2.826210 3.361164 2.887108 17 O 3.200281 2.826746 2.637677 3.854553 3.291662 18 H 3.628388 3.598538 3.383839 4.550238 4.210814 19 O 4.163081 2.422256 2.606522 2.667897 1.463725 20 O 4.471228 2.837692 3.136011 2.544928 2.301106 11 12 13 14 15 11 H 0.000000 12 C 2.151187 0.000000 13 H 3.059451 1.089131 0.000000 14 H 2.461713 1.088888 1.775114 0.000000 15 H 2.500981 1.088829 1.770814 1.762040 0.000000 16 O 2.646745 3.424094 4.048469 2.915028 4.244772 17 O 2.768917 4.277110 4.983709 4.006991 4.974355 18 H 3.716147 5.107857 5.772349 4.719100 5.838864 19 O 1.993381 2.438062 2.788323 3.371336 2.614696 20 O 3.147289 2.826777 2.657558 3.861329 3.062706 16 17 18 19 20 16 O 0.000000 17 O 1.426941 0.000000 18 H 1.872641 0.961805 0.000000 19 O 4.242097 4.345257 5.290269 0.000000 20 O 5.032901 5.296778 6.198253 1.300236 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 1.889947 2.464875 0.500247 2 6 0 2.272721 1.484564 0.217508 3 1 0 2.493842 1.505960 -0.849270 4 1 0 3.194621 1.303693 0.769277 5 6 0 1.244340 0.413538 0.532704 6 1 0 1.058078 0.398631 1.609253 7 6 0 -0.066464 0.635384 -0.210924 8 1 0 0.137465 0.754439 -1.275449 9 1 0 -0.510748 1.566236 0.145282 10 6 0 -1.072972 -0.488867 -0.027728 11 1 0 -0.702815 -1.401196 -0.492169 12 6 0 -1.490341 -0.754640 1.402395 13 1 0 -1.824925 0.161819 1.886506 14 1 0 -0.648725 -1.165779 1.957665 15 1 0 -2.300088 -1.482007 1.430614 16 8 0 1.760672 -0.903777 0.337928 17 8 0 1.992340 -1.107890 -1.055208 18 1 0 2.953486 -1.112692 -1.090475 19 8 0 -2.251075 -0.196416 -0.845675 20 8 0 -2.884917 0.866351 -0.446447 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7049207 0.8905139 0.8468867 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 500.4708943492 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 = 500.4583128805 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.99D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r038.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000158 -0.000022 -0.000029 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865993237 A.U. after 13 cycles NFock= 13 Conv=0.22D-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 0.000000154 0.000000246 0.000002658 2 6 -0.000005678 0.000003459 -0.000001490 3 1 0.000002782 -0.000000991 -0.000001906 4 1 0.000002725 -0.000003091 0.000002565 5 6 0.000009678 -0.000007011 -0.000002300 6 1 -0.000003063 0.000000617 0.000006358 7 6 -0.000005592 -0.000004752 0.000002074 8 1 0.000000385 0.000004074 -0.000004650 9 1 -0.000001317 0.000009027 0.000000656 10 6 -0.000005848 -0.000008479 -0.000001671 11 1 -0.000000561 -0.000000125 -0.000001659 12 6 0.000000421 0.000002016 -0.000006080 13 1 0.000000581 0.000000062 0.000004399 14 1 0.000002212 -0.000002893 0.000004488 15 1 -0.000002232 -0.000002397 0.000001440 16 8 -0.000000973 0.000005793 0.000011364 17 8 -0.000008098 -0.000001979 -0.000016977 18 1 0.000007816 -0.000000715 0.000001754 19 8 -0.000020091 0.000048697 0.000015009 20 8 0.000026699 -0.000041556 -0.000016031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048697 RMS 0.000010778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052978 RMS 0.000006271 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.86D-08 DEPred=-4.82D-08 R= 5.94D-01 Trust test= 5.94D-01 RLast= 5.42D-03 DXMaxT set to 5.03D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00321 0.00385 0.00406 0.00667 Eigenvalues --- 0.00742 0.01143 0.03433 0.03799 0.04183 Eigenvalues --- 0.04656 0.04789 0.04874 0.05589 0.05646 Eigenvalues --- 0.05704 0.05803 0.07601 0.08002 0.08466 Eigenvalues --- 0.12389 0.15342 0.15928 0.15999 0.16014 Eigenvalues --- 0.16055 0.16139 0.16494 0.17512 0.18102 Eigenvalues --- 0.20146 0.20494 0.22916 0.26036 0.28042 Eigenvalues --- 0.29140 0.29796 0.30032 0.31972 0.33936 Eigenvalues --- 0.34084 0.34117 0.34142 0.34218 0.34248 Eigenvalues --- 0.34264 0.34294 0.34528 0.35505 0.37008 Eigenvalues --- 0.37679 0.44128 0.52282 0.59937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.48178873D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01166 0.01655 -0.06713 0.03602 0.00291 Iteration 1 RMS(Cart)= 0.00011685 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05925 0.00000 -0.00001 0.00001 0.00000 2.05925 R2 2.05917 0.00000 0.00000 0.00001 0.00000 2.05917 R3 2.05890 0.00000 0.00000 0.00001 0.00001 2.05891 R4 2.86841 0.00000 0.00001 -0.00001 -0.00001 2.86840 R5 2.06480 0.00001 0.00000 0.00001 0.00002 2.06482 R6 2.87860 0.00000 0.00001 0.00000 0.00001 2.87861 R7 2.69897 0.00000 -0.00001 0.00001 -0.00001 2.69897 R8 2.06056 0.00001 0.00000 0.00001 0.00001 2.06057 R9 2.06210 0.00001 0.00000 0.00002 0.00002 2.06212 R10 2.87248 0.00000 0.00000 0.00001 0.00001 2.87249 R11 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R12 2.85973 0.00001 0.00000 0.00001 0.00001 2.85974 R13 2.76604 0.00000 -0.00002 0.00001 -0.00001 2.76603 R14 2.05816 0.00000 0.00000 0.00000 0.00000 2.05816 R15 2.05770 0.00001 0.00000 0.00002 0.00001 2.05771 R16 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R17 2.69653 0.00001 0.00000 0.00004 0.00004 2.69656 R18 1.81755 0.00001 -0.00001 0.00002 0.00001 1.81756 R19 2.45709 -0.00005 -0.00003 -0.00005 -0.00009 2.45700 A1 1.88350 0.00000 0.00000 0.00002 0.00002 1.88352 A2 1.89143 0.00000 0.00000 0.00001 0.00000 1.89143 A3 1.92080 0.00000 0.00000 0.00001 0.00000 1.92080 A4 1.90429 0.00000 -0.00001 -0.00001 -0.00001 1.90428 A5 1.93331 0.00000 0.00001 0.00000 0.00001 1.93332 A6 1.92940 0.00000 0.00000 -0.00003 -0.00002 1.92938 A7 1.90680 0.00000 0.00001 0.00000 0.00000 1.90680 A8 1.95937 0.00000 0.00000 0.00000 0.00000 1.95937 A9 1.95795 0.00000 0.00000 0.00001 0.00001 1.95795 A10 1.91376 0.00000 0.00000 -0.00003 -0.00002 1.91373 A11 1.75525 0.00000 0.00000 0.00001 0.00001 1.75526 A12 1.95934 0.00000 -0.00001 0.00001 0.00000 1.95934 A13 1.90875 0.00000 0.00001 -0.00001 0.00000 1.90875 A14 1.89150 0.00000 -0.00001 0.00001 -0.00001 1.89149 A15 1.98585 0.00000 0.00001 0.00000 0.00001 1.98586 A16 1.87726 0.00000 -0.00001 -0.00002 -0.00003 1.87723 A17 1.89890 0.00000 0.00000 0.00001 0.00001 1.89891 A18 1.89862 0.00000 0.00001 0.00000 0.00001 1.89863 A19 1.92120 0.00000 0.00001 -0.00001 0.00001 1.92121 A20 2.01132 0.00000 -0.00001 0.00000 0.00000 2.01132 A21 1.89423 -0.00001 -0.00003 -0.00002 -0.00005 1.89418 A22 1.92813 0.00000 0.00002 -0.00003 -0.00001 1.92812 A23 1.77492 0.00000 0.00001 0.00000 0.00001 1.77493 A24 1.91899 0.00001 -0.00001 0.00005 0.00005 1.91904 A25 1.93586 0.00000 0.00001 0.00002 0.00003 1.93589 A26 1.91246 0.00000 0.00000 0.00001 0.00001 1.91247 A27 1.92508 0.00000 0.00000 0.00001 0.00001 1.92510 A28 1.90550 0.00000 -0.00001 -0.00002 -0.00003 1.90548 A29 1.89878 0.00000 0.00000 -0.00001 -0.00001 1.89877 A30 1.88531 0.00000 -0.00001 -0.00001 -0.00002 1.88529 A31 1.90051 0.00000 0.00001 -0.00002 -0.00001 1.90050 A32 1.77088 -0.00001 0.00003 -0.00010 -0.00006 1.77082 A33 1.96502 0.00000 -0.00001 0.00004 0.00002 1.96504 D1 -1.08216 0.00000 -0.00001 0.00000 -0.00001 -1.08217 D2 1.04472 0.00000 0.00000 -0.00004 -0.00004 1.04469 D3 -3.01287 0.00000 -0.00001 -0.00001 -0.00002 -3.01290 D4 3.11963 0.00000 -0.00002 -0.00003 -0.00004 3.11959 D5 -1.03667 0.00000 -0.00001 -0.00007 -0.00007 -1.03674 D6 1.18892 0.00000 -0.00002 -0.00004 -0.00006 1.18886 D7 1.00661 0.00000 -0.00001 0.00000 -0.00002 1.00659 D8 3.13349 0.00000 0.00000 -0.00004 -0.00005 3.13345 D9 -0.92411 0.00000 -0.00002 -0.00002 -0.00003 -0.92414 D10 0.91546 0.00000 -0.00001 0.00002 0.00001 0.91547 D11 -1.12624 0.00000 0.00000 0.00005 0.00005 -1.12619 D12 3.04265 0.00000 -0.00001 0.00004 0.00003 3.04268 D13 3.03837 0.00000 0.00000 0.00000 0.00000 3.03837 D14 0.99667 0.00000 0.00001 0.00002 0.00003 0.99671 D15 -1.11762 0.00000 0.00001 0.00001 0.00002 -1.11761 D16 -1.30938 0.00000 0.00000 0.00000 0.00000 -1.30939 D17 2.93210 0.00000 0.00001 0.00002 0.00003 2.93213 D18 0.81780 0.00000 0.00000 0.00001 0.00002 0.81782 D19 -1.17962 0.00000 0.00000 0.00000 0.00001 -1.17961 D20 3.07908 0.00000 0.00000 0.00000 0.00000 3.07908 D21 1.04598 0.00000 0.00000 0.00002 0.00002 1.04600 D22 -1.15800 0.00000 -0.00002 -0.00005 -0.00007 -1.15808 D23 1.03646 0.00000 0.00001 -0.00009 -0.00008 1.03638 D24 -3.08652 0.00000 -0.00002 -0.00004 -0.00006 -3.08658 D25 0.97463 0.00000 -0.00001 -0.00005 -0.00006 0.97457 D26 -3.11409 0.00000 0.00002 -0.00009 -0.00007 -3.11416 D27 -0.95389 0.00000 -0.00001 -0.00004 -0.00004 -0.95394 D28 3.01487 0.00000 -0.00002 -0.00006 -0.00008 3.01479 D29 -1.07385 0.00000 0.00002 -0.00010 -0.00009 -1.07394 D30 1.08635 0.00000 -0.00002 -0.00005 -0.00007 1.08628 D31 0.91145 0.00000 0.00000 -0.00015 -0.00015 0.91130 D32 -1.19355 0.00000 0.00000 -0.00014 -0.00014 -1.19369 D33 3.01635 0.00000 0.00001 -0.00014 -0.00013 3.01622 D34 3.10234 0.00000 0.00003 -0.00017 -0.00015 3.10219 D35 0.99735 0.00000 0.00003 -0.00017 -0.00014 0.99721 D36 -1.07595 0.00000 0.00004 -0.00016 -0.00013 -1.07607 D37 -1.23564 0.00000 0.00004 -0.00016 -0.00012 -1.23576 D38 2.94255 0.00000 0.00004 -0.00015 -0.00011 2.94244 D39 0.86926 0.00000 0.00005 -0.00015 -0.00010 0.86916 D40 -1.13844 0.00000 0.00012 0.00010 0.00023 -1.13821 D41 3.11933 0.00000 0.00011 0.00012 0.00023 3.11957 D42 1.07600 0.00000 0.00009 0.00013 0.00022 1.07622 D43 1.90770 0.00000 -0.00002 0.00039 0.00037 1.90807 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000487 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-5.403095D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5179 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0926 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5233 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4282 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0904 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0912 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5201 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5133 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4637 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0891 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0889 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0888 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4269 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9618 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3002 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 107.9164 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3707 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.0538 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.108 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.7707 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5467 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.2514 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.2635 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.1821 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.6503 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.5685 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.2618 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.3632 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.3748 -DE/DX = 0.0 ! ! A15 A(5,7,10) 113.7809 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.5591 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.7992 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.7831 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.0768 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.24 -DE/DX = 0.0 ! ! A21 A(7,10,19) 108.5313 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.474 -DE/DX = 0.0 ! ! A23 A(11,10,19) 101.6956 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.9502 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.9165 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.5759 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2992 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.1772 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.7921 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.0205 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.8912 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.4641 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.5871 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -62.0031 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 59.8583 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -172.6249 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 178.7419 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -59.3967 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 68.1201 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 57.6744 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 179.5358 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -52.9474 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 52.4522 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -64.5286 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 174.3311 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 174.0859 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 57.1051 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -64.0352 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -75.0222 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 167.9971 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 46.8568 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -67.5874 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 176.4182 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 59.9303 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -66.3486 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 59.385 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -176.8447 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 55.8422 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -178.4243 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -54.6539 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 172.7392 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -61.5272 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 62.2432 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 52.2222 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -68.3851 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 172.8239 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) 177.751 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 57.1438 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -61.6472 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -70.7969 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 168.5958 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 49.8048 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -65.2277 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 178.7246 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 61.6504 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 109.3034 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.901787 2.467984 0.409472 2 6 0 2.279057 1.473377 0.173059 3 1 0 2.505340 1.445217 -0.892479 4 1 0 3.197068 1.311330 0.737026 5 6 0 1.241776 0.424588 0.530973 6 1 0 1.050350 0.459434 1.606153 7 6 0 -0.063938 0.621548 -0.228451 8 1 0 0.145823 0.691164 -1.296219 9 1 0 -0.503406 1.570470 0.083271 10 6 0 -1.079095 -0.486504 0.000103 11 1 0 -0.713114 -1.421297 -0.420948 12 6 0 -1.505031 -0.684781 1.438626 13 1 0 -1.835505 0.254784 1.879320 14 1 0 -0.668919 -1.076160 2.016050 15 1 0 -2.319943 -1.404666 1.495488 16 8 0 1.749841 -0.903612 0.398267 17 8 0 1.986637 -1.171816 -0.983092 18 1 0 2.947882 -1.184678 -1.013287 19 8 0 -2.251272 -0.223253 -0.836074 20 8 0 -2.879576 0.860663 -0.488261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089709 0.000000 3 H 1.762216 1.089664 0.000000 4 H 1.767171 1.089524 1.775303 0.000000 5 C 2.150778 1.517897 2.159743 2.156835 0.000000 6 H 2.488225 2.142793 3.054820 2.467693 1.092644 7 C 2.771344 2.525163 2.778588 3.470174 1.523288 8 H 3.024877 2.705794 2.509765 3.718708 2.147278 9 H 2.587835 2.785604 3.165490 3.766704 2.135215 10 C 4.216899 3.892073 4.168504 4.696896 2.549187 11 H 4.759602 4.205362 4.335630 4.908939 2.852199 12 C 4.754524 4.536367 5.104314 5.156204 3.098303 13 H 4.585418 4.617999 5.286107 5.267629 3.364005 14 H 4.663751 4.311301 4.989268 4.720367 2.847534 15 H 5.830940 5.584152 6.091599 6.195911 4.118532 16 O 3.375037 2.445581 2.784565 2.667432 1.428235 17 O 3.898022 2.901593 2.669481 3.254222 2.322868 18 H 4.057154 2.986637 2.669604 3.058716 2.808072 19 O 5.103141 4.941739 5.041065 5.874862 3.806560 20 O 5.123557 5.236818 5.431612 6.215307 4.267850 6 7 8 9 10 6 H 0.000000 7 C 2.152601 0.000000 8 H 3.048874 1.090400 0.000000 9 H 2.442894 1.091218 1.760019 0.000000 10 C 2.829970 1.520053 2.137236 2.137634 0.000000 11 H 3.279648 2.152138 2.442614 3.041198 1.088606 12 C 2.804864 2.561717 3.478207 2.815387 1.513302 13 H 2.905969 2.777708 3.768306 2.594477 2.157109 14 H 2.341356 2.878541 3.841661 3.281414 2.140089 15 H 3.853050 3.488133 4.273890 3.761064 2.149163 16 O 1.950941 2.451261 2.826210 3.361164 2.887108 17 O 3.200281 2.826746 2.637677 3.854553 3.291662 18 H 3.628388 3.598538 3.383839 4.550238 4.210814 19 O 4.163081 2.422256 2.606522 2.667897 1.463725 20 O 4.471228 2.837692 3.136011 2.544928 2.301106 11 12 13 14 15 11 H 0.000000 12 C 2.151187 0.000000 13 H 3.059451 1.089131 0.000000 14 H 2.461713 1.088888 1.775114 0.000000 15 H 2.500981 1.088829 1.770814 1.762040 0.000000 16 O 2.646745 3.424094 4.048469 2.915028 4.244772 17 O 2.768917 4.277110 4.983709 4.006991 4.974355 18 H 3.716147 5.107857 5.772349 4.719100 5.838864 19 O 1.993381 2.438062 2.788323 3.371336 2.614696 20 O 3.147289 2.826777 2.657558 3.861329 3.062706 16 17 18 19 20 16 O 0.000000 17 O 1.426941 0.000000 18 H 1.872641 0.961805 0.000000 19 O 4.242097 4.345257 5.290269 0.000000 20 O 5.032901 5.296778 6.198253 1.300236 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 1.889947 2.464875 0.500247 2 6 0 2.272721 1.484564 0.217508 3 1 0 2.493842 1.505960 -0.849270 4 1 0 3.194621 1.303693 0.769277 5 6 0 1.244340 0.413538 0.532704 6 1 0 1.058078 0.398631 1.609253 7 6 0 -0.066464 0.635384 -0.210924 8 1 0 0.137465 0.754439 -1.275449 9 1 0 -0.510748 1.566236 0.145282 10 6 0 -1.072972 -0.488867 -0.027728 11 1 0 -0.702815 -1.401196 -0.492169 12 6 0 -1.490341 -0.754640 1.402395 13 1 0 -1.824925 0.161819 1.886506 14 1 0 -0.648725 -1.165779 1.957665 15 1 0 -2.300088 -1.482007 1.430614 16 8 0 1.760672 -0.903777 0.337928 17 8 0 1.992340 -1.107890 -1.055208 18 1 0 2.953486 -1.112692 -1.090475 19 8 0 -2.251075 -0.196416 -0.845675 20 8 0 -2.884917 0.866351 -0.446447 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7049207 0.8905139 0.8468867 ********************************************************************** 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 -- -19.36610 -19.32239 -19.31971 -19.31514 -10.35646 Alpha occ. eigenvalues -- -10.35255 -10.29444 -10.28903 -10.28518 -1.30119 Alpha occ. eigenvalues -- -1.24560 -1.03146 -0.98401 -0.89373 -0.85380 Alpha occ. eigenvalues -- -0.80402 -0.72158 -0.68544 -0.63222 -0.60991 Alpha occ. eigenvalues -- -0.60106 -0.58804 -0.58628 -0.55410 -0.52881 Alpha occ. eigenvalues -- -0.52320 -0.49770 -0.48568 -0.48194 -0.47929 Alpha occ. eigenvalues -- -0.45152 -0.43434 -0.43160 -0.39878 -0.36817 Alpha occ. eigenvalues -- -0.36096 -0.35603 Alpha virt. eigenvalues -- 0.02469 0.03435 0.03744 0.04266 0.05265 Alpha virt. eigenvalues -- 0.05528 0.05844 0.06417 0.06762 0.07781 Alpha virt. eigenvalues -- 0.08216 0.09094 0.10602 0.10744 0.11201 Alpha virt. eigenvalues -- 0.11536 0.11998 0.12374 0.12834 0.13068 Alpha virt. eigenvalues -- 0.13720 0.14329 0.14436 0.14652 0.15355 Alpha virt. eigenvalues -- 0.15657 0.16137 0.16394 0.16885 0.17674 Alpha virt. eigenvalues -- 0.17881 0.18433 0.19158 0.20075 0.20503 Alpha virt. eigenvalues -- 0.21253 0.21863 0.22497 0.23015 0.23434 Alpha virt. eigenvalues -- 0.24291 0.24476 0.24887 0.25063 0.25622 Alpha virt. eigenvalues -- 0.25866 0.26517 0.27412 0.27968 0.28110 Alpha virt. eigenvalues -- 0.28493 0.28550 0.29312 0.29887 0.30150 Alpha virt. eigenvalues -- 0.30421 0.31453 0.31752 0.32075 0.32908 Alpha virt. eigenvalues -- 0.33053 0.34073 0.34310 0.34663 0.35210 Alpha virt. eigenvalues -- 0.36335 0.37210 0.37341 0.37622 0.38210 Alpha virt. eigenvalues -- 0.38470 0.39009 0.39106 0.40071 0.40718 Alpha virt. eigenvalues -- 0.40776 0.41235 0.41507 0.42118 0.42637 Alpha virt. eigenvalues -- 0.43275 0.43711 0.43986 0.44074 0.44935 Alpha virt. eigenvalues -- 0.45295 0.45636 0.46402 0.46852 0.47360 Alpha virt. eigenvalues -- 0.47779 0.48180 0.48781 0.49959 0.50071 Alpha virt. eigenvalues -- 0.50470 0.50765 0.51357 0.52603 0.52969 Alpha virt. eigenvalues -- 0.53410 0.53474 0.54046 0.55333 0.55845 Alpha virt. eigenvalues -- 0.55967 0.57318 0.57705 0.58054 0.58359 Alpha virt. eigenvalues -- 0.58895 0.60068 0.60357 0.60976 0.61216 Alpha virt. eigenvalues -- 0.62358 0.63394 0.63684 0.64840 0.65025 Alpha virt. eigenvalues -- 0.66114 0.66589 0.67614 0.67942 0.69093 Alpha virt. eigenvalues -- 0.70617 0.71129 0.71939 0.72260 0.72849 Alpha virt. eigenvalues -- 0.74064 0.74398 0.75596 0.76100 0.77088 Alpha virt. eigenvalues -- 0.77504 0.77923 0.78795 0.79753 0.79869 Alpha virt. eigenvalues -- 0.80841 0.81407 0.81577 0.82106 0.82833 Alpha virt. eigenvalues -- 0.83125 0.84307 0.84947 0.85484 0.85783 Alpha virt. eigenvalues -- 0.86529 0.87902 0.88064 0.88675 0.88830 Alpha virt. eigenvalues -- 0.89456 0.90584 0.91351 0.91464 0.91903 Alpha virt. eigenvalues -- 0.92330 0.92982 0.93910 0.94436 0.95095 Alpha virt. eigenvalues -- 0.95953 0.96438 0.96830 0.97550 0.98072 Alpha virt. eigenvalues -- 0.98682 0.99122 0.99456 1.00176 1.01209 Alpha virt. eigenvalues -- 1.02012 1.02520 1.03258 1.04174 1.04866 Alpha virt. eigenvalues -- 1.05139 1.06139 1.06568 1.07297 1.07925 Alpha virt. eigenvalues -- 1.08573 1.08829 1.10219 1.10882 1.11547 Alpha virt. eigenvalues -- 1.12567 1.13308 1.13830 1.14891 1.15567 Alpha virt. eigenvalues -- 1.15815 1.15957 1.16621 1.17540 1.17854 Alpha virt. eigenvalues -- 1.18380 1.19522 1.20273 1.21732 1.22226 Alpha virt. eigenvalues -- 1.23191 1.23541 1.24757 1.25098 1.26215 Alpha virt. eigenvalues -- 1.27115 1.28298 1.28534 1.29480 1.30274 Alpha virt. eigenvalues -- 1.30995 1.32314 1.33039 1.33853 1.34806 Alpha virt. eigenvalues -- 1.35202 1.36247 1.36504 1.37819 1.39034 Alpha virt. eigenvalues -- 1.39498 1.40091 1.41162 1.41385 1.42079 Alpha virt. eigenvalues -- 1.43076 1.43531 1.44455 1.45300 1.46169 Alpha virt. eigenvalues -- 1.47103 1.48479 1.49215 1.50761 1.51256 Alpha virt. eigenvalues -- 1.52045 1.52569 1.53710 1.54117 1.55004 Alpha virt. eigenvalues -- 1.56095 1.56672 1.57648 1.58428 1.58987 Alpha virt. eigenvalues -- 1.59774 1.60040 1.60626 1.61353 1.62392 Alpha virt. eigenvalues -- 1.62881 1.64002 1.65002 1.65177 1.66227 Alpha virt. eigenvalues -- 1.66970 1.67479 1.68317 1.69139 1.69886 Alpha virt. eigenvalues -- 1.70175 1.71242 1.71909 1.72676 1.73810 Alpha virt. eigenvalues -- 1.74554 1.75649 1.76451 1.77079 1.77539 Alpha virt. eigenvalues -- 1.78416 1.79269 1.80161 1.80551 1.81773 Alpha virt. eigenvalues -- 1.82515 1.82892 1.84065 1.84461 1.85685 Alpha virt. eigenvalues -- 1.86716 1.88632 1.89108 1.89868 1.90113 Alpha virt. eigenvalues -- 1.91109 1.91483 1.92353 1.92643 1.94532 Alpha virt. eigenvalues -- 1.96326 1.97039 1.97775 1.98483 2.00048 Alpha virt. eigenvalues -- 2.00402 2.01301 2.03322 2.04120 2.05193 Alpha virt. eigenvalues -- 2.06333 2.06645 2.09015 2.09846 2.10749 Alpha virt. eigenvalues -- 2.11399 2.11969 2.13669 2.13783 2.14661 Alpha virt. eigenvalues -- 2.15438 2.16515 2.17941 2.18291 2.19353 Alpha virt. eigenvalues -- 2.19665 2.20779 2.23272 2.23396 2.24643 Alpha virt. eigenvalues -- 2.26185 2.26950 2.27938 2.28438 2.30299 Alpha virt. eigenvalues -- 2.31927 2.33217 2.33666 2.34312 2.35559 Alpha virt. eigenvalues -- 2.37486 2.39006 2.39916 2.40276 2.42438 Alpha virt. eigenvalues -- 2.42681 2.45212 2.45616 2.46625 2.47807 Alpha virt. eigenvalues -- 2.49196 2.52533 2.54753 2.55282 2.57688 Alpha virt. eigenvalues -- 2.59880 2.60420 2.61357 2.63951 2.64596 Alpha virt. eigenvalues -- 2.66813 2.67846 2.68904 2.71362 2.73286 Alpha virt. eigenvalues -- 2.74548 2.75173 2.79490 2.80517 2.82086 Alpha virt. eigenvalues -- 2.83303 2.85917 2.87410 2.89003 2.91246 Alpha virt. eigenvalues -- 2.92920 2.94699 2.95992 2.97977 3.00087 Alpha virt. eigenvalues -- 3.01506 3.03916 3.07814 3.09404 3.12156 Alpha virt. eigenvalues -- 3.12766 3.13258 3.16359 3.18769 3.19664 Alpha virt. eigenvalues -- 3.20523 3.22945 3.23726 3.27190 3.30182 Alpha virt. eigenvalues -- 3.31323 3.32492 3.33359 3.34678 3.35958 Alpha virt. eigenvalues -- 3.37946 3.39187 3.40221 3.40966 3.44458 Alpha virt. eigenvalues -- 3.45177 3.46174 3.48128 3.48516 3.49284 Alpha virt. eigenvalues -- 3.49786 3.51438 3.52686 3.54133 3.55601 Alpha virt. eigenvalues -- 3.56464 3.57416 3.58390 3.60758 3.63211 Alpha virt. eigenvalues -- 3.63750 3.65596 3.66484 3.68179 3.68678 Alpha virt. eigenvalues -- 3.69192 3.71745 3.71891 3.73157 3.74519 Alpha virt. eigenvalues -- 3.75305 3.76551 3.77985 3.78694 3.80093 Alpha virt. eigenvalues -- 3.82369 3.83473 3.83935 3.85024 3.86497 Alpha virt. eigenvalues -- 3.88490 3.92338 3.92878 3.93290 3.93809 Alpha virt. eigenvalues -- 3.95277 3.96401 3.98493 3.99603 4.00587 Alpha virt. eigenvalues -- 4.02140 4.03925 4.04990 4.05345 4.07265 Alpha virt. eigenvalues -- 4.08431 4.09163 4.09246 4.10240 4.11522 Alpha virt. eigenvalues -- 4.12022 4.14812 4.15748 4.16539 4.17525 Alpha virt. eigenvalues -- 4.20396 4.21949 4.24426 4.25072 4.27520 Alpha virt. eigenvalues -- 4.29355 4.31372 4.33444 4.34576 4.35580 Alpha virt. eigenvalues -- 4.36183 4.40286 4.41045 4.41988 4.43506 Alpha virt. eigenvalues -- 4.45122 4.47038 4.47481 4.49909 4.51779 Alpha virt. eigenvalues -- 4.52346 4.53618 4.53788 4.55158 4.56172 Alpha virt. eigenvalues -- 4.57121 4.59452 4.60459 4.62544 4.64149 Alpha virt. eigenvalues -- 4.64917 4.66790 4.69077 4.70690 4.72617 Alpha virt. eigenvalues -- 4.73207 4.74108 4.76342 4.78406 4.79809 Alpha virt. eigenvalues -- 4.82581 4.83012 4.87287 4.88297 4.89454 Alpha virt. eigenvalues -- 4.89881 4.94518 4.95642 4.96765 4.98051 Alpha virt. eigenvalues -- 4.99668 5.00400 5.03116 5.04656 5.05571 Alpha virt. eigenvalues -- 5.06752 5.11099 5.12210 5.12682 5.12894 Alpha virt. eigenvalues -- 5.15871 5.17857 5.18524 5.19544 5.21075 Alpha virt. eigenvalues -- 5.21708 5.22618 5.25383 5.26090 5.27752 Alpha virt. eigenvalues -- 5.28524 5.31577 5.34482 5.35621 5.35829 Alpha virt. eigenvalues -- 5.39319 5.40410 5.44902 5.46544 5.47763 Alpha virt. eigenvalues -- 5.52080 5.55538 5.57082 5.58920 5.59545 Alpha virt. eigenvalues -- 5.63002 5.65221 5.66489 5.68152 5.69814 Alpha virt. eigenvalues -- 5.73843 5.81522 5.83312 5.87481 5.89315 Alpha virt. eigenvalues -- 5.91391 5.92899 5.93981 5.94586 5.96670 Alpha virt. eigenvalues -- 6.02314 6.04486 6.05731 6.06435 6.10128 Alpha virt. eigenvalues -- 6.20060 6.21834 6.25009 6.26829 6.28418 Alpha virt. eigenvalues -- 6.30206 6.32541 6.37290 6.38628 6.41592 Alpha virt. eigenvalues -- 6.44678 6.48066 6.50841 6.54538 6.56314 Alpha virt. eigenvalues -- 6.56466 6.59384 6.61047 6.63113 6.65067 Alpha virt. eigenvalues -- 6.66563 6.71337 6.73092 6.75431 6.77723 Alpha virt. eigenvalues -- 6.79128 6.80761 6.82948 6.89601 6.91993 Alpha virt. eigenvalues -- 6.93254 6.94705 6.98956 7.00554 7.01781 Alpha virt. eigenvalues -- 7.03206 7.10349 7.11957 7.14990 7.16455 Alpha virt. eigenvalues -- 7.19603 7.25298 7.27791 7.28851 7.36046 Alpha virt. eigenvalues -- 7.40868 7.48386 7.52425 7.59327 7.74612 Alpha virt. eigenvalues -- 7.79660 7.83901 7.97914 8.21146 8.30682 Alpha virt. eigenvalues -- 8.35752 13.49452 15.19621 15.36528 15.48181 Alpha virt. eigenvalues -- 17.30881 17.60386 17.68557 18.38897 19.37267 Beta occ. eigenvalues -- -19.35704 -19.32239 -19.31971 -19.29844 -10.35648 Beta occ. eigenvalues -- -10.35289 -10.29420 -10.28902 -10.28497 -1.27263 Beta occ. eigenvalues -- -1.24559 -1.03131 -0.95849 -0.88603 -0.84540 Beta occ. eigenvalues -- -0.80303 -0.71794 -0.67900 -0.62993 -0.60121 Beta occ. eigenvalues -- -0.59881 -0.57844 -0.55936 -0.54170 -0.52110 Beta occ. eigenvalues -- -0.51234 -0.48848 -0.48302 -0.48010 -0.46988 Beta occ. eigenvalues -- -0.44454 -0.43192 -0.42200 -0.39851 -0.36607 Beta occ. eigenvalues -- -0.34192 Beta virt. eigenvalues -- -0.02502 0.02474 0.03453 0.03751 0.04288 Beta virt. eigenvalues -- 0.05271 0.05551 0.05870 0.06432 0.06838 Beta virt. eigenvalues -- 0.07790 0.08251 0.09111 0.10627 0.10746 Beta virt. eigenvalues -- 0.11230 0.11562 0.12055 0.12416 0.12866 Beta virt. eigenvalues -- 0.13095 0.13832 0.14348 0.14506 0.14677 Beta virt. eigenvalues -- 0.15434 0.15682 0.16167 0.16453 0.16995 Beta virt. eigenvalues -- 0.17798 0.17950 0.18597 0.19241 0.20142 Beta virt. eigenvalues -- 0.20646 0.21328 0.21986 0.22543 0.23097 Beta virt. eigenvalues -- 0.23507 0.24369 0.24590 0.25062 0.25418 Beta virt. eigenvalues -- 0.25701 0.26033 0.26595 0.27454 0.28053 Beta virt. eigenvalues -- 0.28153 0.28660 0.28800 0.29333 0.30034 Beta virt. eigenvalues -- 0.30418 0.30611 0.31485 0.31809 0.32110 Beta virt. eigenvalues -- 0.32945 0.33063 0.34115 0.34359 0.34702 Beta virt. eigenvalues -- 0.35233 0.36368 0.37228 0.37432 0.37681 Beta virt. eigenvalues -- 0.38216 0.38512 0.39032 0.39146 0.40097 Beta virt. eigenvalues -- 0.40725 0.40822 0.41255 0.41596 0.42161 Beta virt. eigenvalues -- 0.42651 0.43305 0.43732 0.44000 0.44114 Beta virt. eigenvalues -- 0.45014 0.45317 0.45656 0.46451 0.46850 Beta virt. eigenvalues -- 0.47419 0.47811 0.48201 0.48792 0.50008 Beta virt. eigenvalues -- 0.50084 0.50500 0.50803 0.51391 0.52616 Beta virt. eigenvalues -- 0.52978 0.53429 0.53526 0.54084 0.55381 Beta virt. eigenvalues -- 0.55873 0.55980 0.57370 0.57711 0.58066 Beta virt. eigenvalues -- 0.58426 0.58908 0.60091 0.60379 0.61050 Beta virt. eigenvalues -- 0.61224 0.62479 0.63452 0.63764 0.64864 Beta virt. eigenvalues -- 0.65058 0.66208 0.66622 0.67787 0.68003 Beta virt. eigenvalues -- 0.69176 0.70650 0.71217 0.71972 0.72298 Beta virt. eigenvalues -- 0.72933 0.74109 0.74476 0.75621 0.76130 Beta virt. eigenvalues -- 0.77212 0.77686 0.77945 0.78834 0.79851 Beta virt. eigenvalues -- 0.79944 0.80884 0.81514 0.81639 0.82161 Beta virt. eigenvalues -- 0.82912 0.83479 0.84357 0.85051 0.85565 Beta virt. eigenvalues -- 0.85906 0.86593 0.87951 0.88113 0.88736 Beta virt. eigenvalues -- 0.88892 0.89605 0.90617 0.91386 0.91664 Beta virt. eigenvalues -- 0.91945 0.92356 0.93071 0.93987 0.94692 Beta virt. eigenvalues -- 0.95186 0.96068 0.96458 0.96919 0.97666 Beta virt. eigenvalues -- 0.98153 0.98757 0.99230 0.99522 1.00267 Beta virt. eigenvalues -- 1.01316 1.02160 1.02596 1.03304 1.04224 Beta virt. eigenvalues -- 1.04978 1.05246 1.06227 1.06609 1.07373 Beta virt. eigenvalues -- 1.08020 1.08597 1.08921 1.10236 1.10962 Beta virt. eigenvalues -- 1.11575 1.12614 1.13367 1.13888 1.14939 Beta virt. eigenvalues -- 1.15611 1.15860 1.15972 1.16670 1.17583 Beta virt. eigenvalues -- 1.17880 1.18401 1.19556 1.20321 1.21758 Beta virt. eigenvalues -- 1.22246 1.23222 1.23648 1.24840 1.25105 Beta virt. eigenvalues -- 1.26258 1.27171 1.28368 1.28607 1.29510 Beta virt. eigenvalues -- 1.30340 1.31060 1.32425 1.33062 1.33935 Beta virt. eigenvalues -- 1.34860 1.35238 1.36345 1.36548 1.37866 Beta virt. eigenvalues -- 1.39092 1.39645 1.40270 1.41204 1.41529 Beta virt. eigenvalues -- 1.42194 1.43223 1.43695 1.44502 1.45371 Beta virt. eigenvalues -- 1.46245 1.47242 1.48556 1.49304 1.50880 Beta virt. eigenvalues -- 1.51320 1.52157 1.52653 1.53781 1.54190 Beta virt. eigenvalues -- 1.55105 1.56108 1.56693 1.57718 1.58551 Beta virt. eigenvalues -- 1.59047 1.59780 1.60107 1.60651 1.61411 Beta virt. eigenvalues -- 1.62440 1.62968 1.64083 1.65061 1.65241 Beta virt. eigenvalues -- 1.66321 1.67011 1.67519 1.68380 1.69242 Beta virt. eigenvalues -- 1.69943 1.70206 1.71305 1.71983 1.72783 Beta virt. eigenvalues -- 1.73901 1.74654 1.75768 1.76527 1.77151 Beta virt. eigenvalues -- 1.77597 1.78469 1.79352 1.80232 1.80645 Beta virt. eigenvalues -- 1.81847 1.82602 1.82962 1.84181 1.84506 Beta virt. eigenvalues -- 1.85788 1.86813 1.88732 1.89273 1.89962 Beta virt. eigenvalues -- 1.90181 1.91197 1.91746 1.92447 1.92708 Beta virt. eigenvalues -- 1.94718 1.96453 1.97139 1.98178 1.98612 Beta virt. eigenvalues -- 2.00174 2.00649 2.01399 2.03481 2.04425 Beta virt. eigenvalues -- 2.05270 2.06777 2.06905 2.09105 2.10038 Beta virt. eigenvalues -- 2.10991 2.11618 2.12143 2.13769 2.13915 Beta virt. eigenvalues -- 2.14757 2.16097 2.16671 2.18273 2.18594 Beta virt. eigenvalues -- 2.19913 2.20048 2.21221 2.23519 2.23669 Beta virt. eigenvalues -- 2.24900 2.26938 2.27333 2.28362 2.28797 Beta virt. eigenvalues -- 2.30891 2.32264 2.33320 2.33946 2.34791 Beta virt. eigenvalues -- 2.35955 2.37739 2.39074 2.39995 2.40512 Beta virt. eigenvalues -- 2.42574 2.42909 2.45416 2.45857 2.46886 Beta virt. eigenvalues -- 2.47980 2.49258 2.52684 2.54854 2.55652 Beta virt. eigenvalues -- 2.58136 2.60212 2.60926 2.61696 2.64200 Beta virt. eigenvalues -- 2.64739 2.67116 2.68138 2.69076 2.71663 Beta virt. eigenvalues -- 2.73518 2.74733 2.75317 2.79621 2.80850 Beta virt. eigenvalues -- 2.82156 2.83474 2.86075 2.87492 2.89402 Beta virt. eigenvalues -- 2.91368 2.93266 2.94990 2.96135 2.98502 Beta virt. eigenvalues -- 3.00367 3.01733 3.04070 3.08083 3.09550 Beta virt. eigenvalues -- 3.12376 3.13013 3.13749 3.16438 3.18895 Beta virt. eigenvalues -- 3.19708 3.20619 3.23340 3.24652 3.27245 Beta virt. eigenvalues -- 3.30338 3.31505 3.32933 3.33481 3.34738 Beta virt. eigenvalues -- 3.36158 3.38043 3.39338 3.40395 3.41150 Beta virt. eigenvalues -- 3.44498 3.45244 3.46249 3.48267 3.48561 Beta virt. eigenvalues -- 3.49491 3.49995 3.51528 3.52848 3.54194 Beta virt. eigenvalues -- 3.55639 3.56728 3.57467 3.58437 3.60800 Beta virt. eigenvalues -- 3.63277 3.63816 3.65689 3.66578 3.68202 Beta virt. eigenvalues -- 3.68741 3.69246 3.71797 3.71942 3.73197 Beta virt. eigenvalues -- 3.74562 3.75334 3.76594 3.78116 3.78753 Beta virt. eigenvalues -- 3.80131 3.82431 3.83525 3.84000 3.85074 Beta virt. eigenvalues -- 3.86564 3.88509 3.92458 3.92897 3.93324 Beta virt. eigenvalues -- 3.93888 3.95304 3.96463 3.98562 3.99636 Beta virt. eigenvalues -- 4.00677 4.02180 4.03952 4.05090 4.05422 Beta virt. eigenvalues -- 4.07300 4.08501 4.09254 4.09282 4.10288 Beta virt. eigenvalues -- 4.11610 4.12160 4.14859 4.15898 4.16635 Beta virt. eigenvalues -- 4.17587 4.20442 4.22036 4.24694 4.25291 Beta virt. eigenvalues -- 4.27699 4.29433 4.31718 4.33476 4.34601 Beta virt. eigenvalues -- 4.35769 4.36412 4.40817 4.41103 4.42007 Beta virt. eigenvalues -- 4.43611 4.45238 4.47186 4.47882 4.49962 Beta virt. eigenvalues -- 4.51916 4.52692 4.53666 4.54522 4.55694 Beta virt. eigenvalues -- 4.56837 4.57900 4.59568 4.60512 4.62666 Beta virt. eigenvalues -- 4.64260 4.65193 4.67290 4.69437 4.71041 Beta virt. eigenvalues -- 4.72827 4.73337 4.74492 4.76838 4.78452 Beta virt. eigenvalues -- 4.79919 4.82641 4.83698 4.87376 4.88589 Beta virt. eigenvalues -- 4.89876 4.90043 4.94562 4.95976 4.96813 Beta virt. eigenvalues -- 4.98087 4.99725 5.00465 5.03209 5.04696 Beta virt. eigenvalues -- 5.05637 5.06792 5.11206 5.12287 5.12741 Beta virt. eigenvalues -- 5.12980 5.15916 5.17941 5.18539 5.19613 Beta virt. eigenvalues -- 5.21168 5.21747 5.22663 5.25440 5.26140 Beta virt. eigenvalues -- 5.27805 5.28560 5.31625 5.34492 5.35667 Beta virt. eigenvalues -- 5.35863 5.39378 5.40442 5.44938 5.46615 Beta virt. eigenvalues -- 5.47807 5.52164 5.55590 5.57122 5.59004 Beta virt. eigenvalues -- 5.59629 5.63111 5.65453 5.66520 5.68260 Beta virt. eigenvalues -- 5.69858 5.74580 5.81628 5.83518 5.87566 Beta virt. eigenvalues -- 5.89444 5.91507 5.93277 5.94488 5.95878 Beta virt. eigenvalues -- 5.97102 6.02941 6.05319 6.06443 6.06791 Beta virt. eigenvalues -- 6.10243 6.20344 6.22565 6.27247 6.28019 Beta virt. eigenvalues -- 6.30262 6.32069 6.34024 6.37884 6.38945 Beta virt. eigenvalues -- 6.41959 6.44790 6.49845 6.51554 6.55500 Beta virt. eigenvalues -- 6.56527 6.57680 6.59778 6.62204 6.64680 Beta virt. eigenvalues -- 6.65957 6.67394 6.73091 6.73400 6.75605 Beta virt. eigenvalues -- 6.77784 6.80934 6.85489 6.87753 6.89716 Beta virt. eigenvalues -- 6.92124 6.94649 6.98307 6.99223 7.00669 Beta virt. eigenvalues -- 7.03428 7.04162 7.10384 7.12617 7.16632 Beta virt. eigenvalues -- 7.18892 7.20965 7.26205 7.28149 7.31539 Beta virt. eigenvalues -- 7.36418 7.42043 7.51336 7.52495 7.59448 Beta virt. eigenvalues -- 7.74634 7.80641 7.83954 7.99200 8.21157 Beta virt. eigenvalues -- 8.31719 8.35759 13.52297 15.20081 15.37405 Beta virt. eigenvalues -- 15.48249 17.30875 17.60385 17.68580 18.38916 Beta virt. eigenvalues -- 19.37298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.374201 0.452381 -0.002673 -0.000302 -0.009420 -0.011165 2 C 0.452381 6.527962 0.378728 0.463160 -0.432921 -0.199760 3 H -0.002673 0.378728 0.399116 -0.012689 -0.045437 0.014972 4 H -0.000302 0.463160 -0.012689 0.390007 -0.028915 -0.035611 5 C -0.009420 -0.432921 -0.045437 -0.028915 5.973422 0.185345 6 H -0.011165 -0.199760 0.014972 -0.035611 0.185345 0.838715 7 C 0.004864 0.141911 -0.027132 0.001997 -0.136833 -0.144133 8 H 0.003997 -0.053718 -0.027262 -0.001698 0.012494 -0.005376 9 H -0.024009 -0.041240 0.000945 -0.000242 -0.016381 0.024118 10 C -0.001469 0.010222 0.006740 -0.000426 0.061104 0.028750 11 H 0.000246 0.012553 0.002212 0.000143 0.003274 -0.007974 12 C 0.002917 0.000675 -0.002720 0.000445 -0.034334 -0.017625 13 H 0.001363 0.007102 -0.000185 0.000270 -0.006383 -0.002025 14 H -0.000178 -0.002765 -0.001010 -0.000001 0.013504 -0.047080 15 H -0.000083 -0.001356 -0.000156 0.000071 -0.005029 0.003704 16 O -0.005474 0.059827 0.004807 -0.004052 -0.299005 0.000130 17 O -0.005503 -0.017047 0.020251 0.001128 -0.076774 0.009700 18 H 0.000219 -0.007261 0.007172 -0.003004 0.009218 0.007643 19 O -0.000391 -0.006019 -0.000643 -0.000300 0.002364 -0.000054 20 O 0.000966 0.005245 0.000732 0.000336 -0.004430 -0.001161 7 8 9 10 11 12 1 H 0.004864 0.003997 -0.024009 -0.001469 0.000246 0.002917 2 C 0.141911 -0.053718 -0.041240 0.010222 0.012553 0.000675 3 H -0.027132 -0.027262 0.000945 0.006740 0.002212 -0.002720 4 H 0.001997 -0.001698 -0.000242 -0.000426 0.000143 0.000445 5 C -0.136833 0.012494 -0.016381 0.061104 0.003274 -0.034334 6 H -0.144133 -0.005376 0.024118 0.028750 -0.007974 -0.017625 7 C 6.061671 0.514013 0.092969 -0.227754 -0.071949 0.122690 8 H 0.514013 0.602207 -0.105515 -0.156637 -0.024420 0.037595 9 H 0.092969 -0.105515 0.819864 -0.037350 -0.007907 -0.093818 10 C -0.227754 -0.156637 -0.037350 6.297943 0.306062 -0.249915 11 H -0.071949 -0.024420 -0.007907 0.306062 0.579347 -0.092646 12 C 0.122690 0.037595 -0.093818 -0.249915 -0.092646 6.136238 13 H 0.009100 0.001898 -0.043865 -0.048161 0.003233 0.372528 14 H 0.011547 0.007093 0.008298 0.015664 0.002368 0.319655 15 H 0.015341 0.002442 -0.005660 -0.072902 -0.033253 0.503650 16 O 0.051374 0.007476 -0.002430 -0.028784 -0.014117 0.016379 17 O -0.066637 -0.026405 0.024832 0.041747 -0.013392 -0.006302 18 H 0.011030 0.002336 -0.001114 -0.005571 0.000986 -0.000234 19 O 0.108192 0.009839 0.028217 -0.372704 0.003747 0.049749 20 O 0.020434 0.001554 -0.046830 -0.066743 -0.005821 0.006242 13 14 15 16 17 18 1 H 0.001363 -0.000178 -0.000083 -0.005474 -0.005503 0.000219 2 C 0.007102 -0.002765 -0.001356 0.059827 -0.017047 -0.007261 3 H -0.000185 -0.001010 -0.000156 0.004807 0.020251 0.007172 4 H 0.000270 -0.000001 0.000071 -0.004052 0.001128 -0.003004 5 C -0.006383 0.013504 -0.005029 -0.299005 -0.076774 0.009218 6 H -0.002025 -0.047080 0.003704 0.000130 0.009700 0.007643 7 C 0.009100 0.011547 0.015341 0.051374 -0.066637 0.011030 8 H 0.001898 0.007093 0.002442 0.007476 -0.026405 0.002336 9 H -0.043865 0.008298 -0.005660 -0.002430 0.024832 -0.001114 10 C -0.048161 0.015664 -0.072902 -0.028784 0.041747 -0.005571 11 H 0.003233 0.002368 -0.033253 -0.014117 -0.013392 0.000986 12 C 0.372528 0.319655 0.503650 0.016379 -0.006302 -0.000234 13 H 0.407018 -0.027259 -0.001665 -0.000808 -0.000531 -0.000115 14 H -0.027259 0.384804 -0.017374 0.011462 0.001413 -0.000383 15 H -0.001665 -0.017374 0.433094 0.002577 0.000018 -0.000083 16 O -0.000808 0.011462 0.002577 8.875530 -0.171428 0.015099 17 O -0.000531 0.001413 0.000018 -0.171428 8.419294 0.134524 18 H -0.000115 -0.000383 -0.000083 0.015099 0.134524 0.711121 19 O 0.008772 -0.004333 0.009643 0.007274 -0.000634 0.000352 20 O 0.025774 -0.002237 0.002042 -0.001490 -0.000091 -0.000007 19 20 1 H -0.000391 0.000966 2 C -0.006019 0.005245 3 H -0.000643 0.000732 4 H -0.000300 0.000336 5 C 0.002364 -0.004430 6 H -0.000054 -0.001161 7 C 0.108192 0.020434 8 H 0.009839 0.001554 9 H 0.028217 -0.046830 10 C -0.372704 -0.066743 11 H 0.003747 -0.005821 12 C 0.049749 0.006242 13 H 0.008772 0.025774 14 H -0.004333 -0.002237 15 H 0.009643 0.002042 16 O 0.007274 -0.001490 17 O -0.000634 -0.000091 18 H 0.000352 -0.000007 19 O 8.710440 -0.275859 20 O -0.275859 8.723583 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001313 -0.002400 -0.000789 -0.001738 0.001441 0.000833 2 C -0.002400 0.018951 0.005670 0.005795 -0.012726 -0.010351 3 H -0.000789 0.005670 0.002671 0.002023 -0.004556 -0.001942 4 H -0.001738 0.005795 0.002023 0.005019 -0.005126 -0.004216 5 C 0.001441 -0.012726 -0.004556 -0.005126 0.018658 0.001765 6 H 0.000833 -0.010351 -0.001942 -0.004216 0.001765 0.007003 7 C 0.000828 0.014728 0.001351 0.000353 -0.010060 -0.004797 8 H 0.000113 -0.010640 -0.002947 -0.001557 0.006254 0.006002 9 H 0.000032 -0.013571 -0.002630 -0.001855 0.021395 0.011344 10 C 0.000368 0.002435 0.000368 0.000272 -0.010945 -0.001254 11 H -0.000106 -0.002490 -0.000223 -0.000157 0.001939 0.001569 12 C 0.000131 0.000945 -0.000033 0.000006 -0.004308 -0.004760 13 H 0.000125 0.001455 0.000144 0.000142 -0.004228 -0.003344 14 H -0.000097 -0.001342 -0.000099 -0.000054 0.004284 0.004247 15 H 0.000077 0.000974 0.000072 0.000063 -0.003410 -0.001797 16 O -0.000180 0.002941 0.000834 0.001147 -0.001282 -0.001015 17 O -0.000018 0.000669 0.000290 0.000163 -0.000457 -0.000748 18 H 0.000012 -0.000699 -0.000208 -0.000237 0.000469 0.000391 19 O -0.000175 -0.002253 -0.000447 -0.000129 0.003921 0.000660 20 O 0.000148 0.002032 0.000338 0.000100 -0.003916 -0.000299 7 8 9 10 11 12 1 H 0.000828 0.000113 0.000032 0.000368 -0.000106 0.000131 2 C 0.014728 -0.010640 -0.013571 0.002435 -0.002490 0.000945 3 H 0.001351 -0.002947 -0.002630 0.000368 -0.000223 -0.000033 4 H 0.000353 -0.001557 -0.001855 0.000272 -0.000157 0.000006 5 C -0.010060 0.006254 0.021395 -0.010945 0.001939 -0.004308 6 H -0.004797 0.006002 0.011344 -0.001254 0.001569 -0.004760 7 C 0.080456 -0.037696 -0.038545 0.019867 -0.012181 0.005403 8 H -0.037696 0.026311 0.014563 -0.002923 0.006281 -0.001202 9 H -0.038545 0.014563 0.016607 -0.009557 0.003824 0.000874 10 C 0.019867 -0.002923 -0.009557 -0.024067 -0.005342 0.010374 11 H -0.012181 0.006281 0.003824 -0.005342 0.010841 -0.003308 12 C 0.005403 -0.001202 0.000874 0.010374 -0.003308 0.007059 13 H 0.004040 -0.001342 -0.001548 0.004245 -0.002036 -0.000064 14 H -0.007713 0.000862 0.000890 0.000091 0.003991 0.001185 15 H 0.005365 -0.001215 -0.001122 -0.004721 -0.005580 -0.000745 16 O 0.000352 -0.001857 -0.001708 -0.000030 -0.000328 0.000499 17 O 0.001457 -0.000659 -0.000456 0.000025 -0.000508 0.000098 18 H -0.000121 0.000253 0.000142 0.000096 0.000129 -0.000004 19 O -0.025463 0.015771 0.007131 -0.022977 0.004241 0.000720 20 O 0.013740 -0.013238 -0.005607 0.031759 0.001306 -0.006627 13 14 15 16 17 18 1 H 0.000125 -0.000097 0.000077 -0.000180 -0.000018 0.000012 2 C 0.001455 -0.001342 0.000974 0.002941 0.000669 -0.000699 3 H 0.000144 -0.000099 0.000072 0.000834 0.000290 -0.000208 4 H 0.000142 -0.000054 0.000063 0.001147 0.000163 -0.000237 5 C -0.004228 0.004284 -0.003410 -0.001282 -0.000457 0.000469 6 H -0.003344 0.004247 -0.001797 -0.001015 -0.000748 0.000391 7 C 0.004040 -0.007713 0.005365 0.000352 0.001457 -0.000121 8 H -0.001342 0.000862 -0.001215 -0.001857 -0.000659 0.000253 9 H -0.001548 0.000890 -0.001122 -0.001708 -0.000456 0.000142 10 C 0.004245 0.000091 -0.004721 -0.000030 0.000025 0.000096 11 H -0.002036 0.003991 -0.005580 -0.000328 -0.000508 0.000129 12 C -0.000064 0.001185 -0.000745 0.000499 0.000098 -0.000004 13 H 0.001906 -0.001176 0.003485 0.000242 0.000092 -0.000016 14 H -0.001176 0.002721 -0.008708 -0.000162 -0.000117 -0.000012 15 H 0.003485 -0.008708 0.015933 0.000116 0.000116 -0.000004 16 O 0.000242 -0.000162 0.000116 0.000926 0.000423 -0.000446 17 O 0.000092 -0.000117 0.000116 0.000423 -0.000406 0.000143 18 H -0.000016 -0.000012 -0.000004 -0.000446 0.000143 0.000073 19 O 0.003092 -0.002814 0.009231 -0.000446 -0.000250 0.000023 20 O -0.007789 0.003649 -0.010234 0.000248 0.000092 -0.000013 19 20 1 H -0.000175 0.000148 2 C -0.002253 0.002032 3 H -0.000447 0.000338 4 H -0.000129 0.000100 5 C 0.003921 -0.003916 6 H 0.000660 -0.000299 7 C -0.025463 0.013740 8 H 0.015771 -0.013238 9 H 0.007131 -0.005607 10 C -0.022977 0.031759 11 H 0.004241 0.001306 12 C 0.000720 -0.006627 13 H 0.003092 -0.007789 14 H -0.002814 0.003649 15 H 0.009231 -0.010234 16 O -0.000446 0.000248 17 O -0.000250 0.000092 18 H 0.000023 -0.000013 19 O 0.478505 -0.168995 20 O -0.168995 0.861588 Mulliken charges and spin densities: 1 2 1 H 0.219511 -0.000082 2 C -1.297680 0.000123 3 H 0.284232 -0.000113 4 H 0.229684 0.000013 5 C 0.835139 -0.000888 6 H 0.358886 -0.000708 7 C -0.492694 0.011365 8 H 0.198087 0.001133 9 H 0.427117 0.000205 10 C 0.500181 -0.011914 11 H 0.357307 0.001861 12 C -1.071168 0.006242 13 H 0.293936 -0.002578 14 H 0.326813 -0.000374 15 H 0.164979 -0.002104 16 O -0.524346 0.000273 17 O -0.268163 -0.000051 18 H 0.118072 -0.000030 19 O -0.277653 0.299345 20 O -0.382241 0.698281 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.564254 -0.000058 5 C 1.194025 -0.001596 7 C 0.132511 0.012704 10 C 0.857488 -0.010053 12 C -0.285440 0.001186 16 O -0.524346 0.000273 17 O -0.150090 -0.000081 19 O -0.277653 0.299345 20 O -0.382241 0.698281 Electronic spatial extent (au): = 1465.7381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4739 Y= 0.3685 Z= 1.2047 Tot= 3.6953 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.5952 YY= -55.0854 ZZ= -54.0902 XY= 4.1912 XZ= -5.1669 YZ= 0.8211 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3383 YY= 0.1715 ZZ= 1.1667 XY= 4.1912 XZ= -5.1669 YZ= 0.8211 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 53.4850 YYY= -3.3008 ZZZ= -5.6403 XYY= -0.9067 XXY= -15.4698 XXZ= -2.9346 XZZ= 3.7661 YZZ= -1.0918 YYZ= -1.5772 XYZ= 3.2013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1165.7692 YYYY= -340.9674 ZZZZ= -264.7035 XXXY= -23.3739 XXXZ= -60.1995 YYYX= -16.1816 YYYZ= 5.8505 ZZZX= -0.0893 ZZZY= 2.4954 XXYY= -255.2559 XXZZ= -236.5434 YYZZ= -102.0481 XXYZ= 16.9314 YYXZ= -3.7347 ZZXY= -8.4859 N-N= 5.004583128805D+02 E-N=-2.167947544890D+03 KE= 4.950180071219D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.05340 0.01905 0.01781 2 C(13) 0.00052 0.58406 0.20841 0.19482 3 H(1) -0.00001 -0.04232 -0.01510 -0.01412 4 H(1) 0.00009 0.38674 0.13800 0.12900 5 C(13) -0.00105 -1.17570 -0.41952 -0.39217 6 H(1) 0.00002 0.06977 0.02490 0.02327 7 C(13) 0.00403 4.53374 1.61775 1.51229 8 H(1) -0.00025 -1.11435 -0.39763 -0.37171 9 H(1) -0.00013 -0.58887 -0.21012 -0.19643 10 C(13) -0.01009 -11.34723 -4.04897 -3.78503 11 H(1) -0.00033 -1.46581 -0.52304 -0.48894 12 C(13) 0.00379 4.26386 1.52145 1.42227 13 H(1) 0.00000 -0.01208 -0.00431 -0.00403 14 H(1) -0.00047 -2.12114 -0.75687 -0.70754 15 H(1) -0.00028 -1.26553 -0.45157 -0.42214 16 O(17) 0.00000 -0.00147 -0.00052 -0.00049 17 O(17) -0.00001 0.00703 0.00251 0.00235 18 H(1) 0.00000 0.00058 0.00021 0.00019 19 O(17) 0.04090 -24.79385 -8.84706 -8.27034 20 O(17) 0.04007 -24.28830 -8.66667 -8.10170 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001512 -0.000491 -0.001021 2 Atom 0.002473 -0.001117 -0.001356 3 Atom 0.001904 -0.000919 -0.000986 4 Atom 0.001192 -0.000642 -0.000549 5 Atom 0.003822 -0.001992 -0.001830 6 Atom 0.002020 -0.001735 -0.000285 7 Atom 0.008143 0.007039 -0.015182 8 Atom 0.009370 -0.005141 -0.004229 9 Atom 0.010434 -0.003976 -0.006458 10 Atom 0.008801 -0.005552 -0.003249 11 Atom 0.006448 0.001373 -0.007821 12 Atom -0.009628 -0.011147 0.020774 13 Atom -0.004432 -0.005132 0.009564 14 Atom 0.000124 -0.001812 0.001688 15 Atom -0.005318 0.001431 0.003887 16 Atom 0.001315 0.000095 -0.001410 17 Atom 0.002167 -0.000755 -0.001413 18 Atom 0.001317 -0.000577 -0.000741 19 Atom -0.022615 -0.069342 0.091957 20 Atom -0.088280 -0.087024 0.175305 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001165 0.000671 0.000324 2 Atom 0.000997 0.000398 0.000070 3 Atom 0.000613 -0.000183 -0.000037 4 Atom 0.000247 0.000478 0.000041 5 Atom -0.000210 0.001499 -0.000047 6 Atom -0.000060 0.002338 -0.000087 7 Atom 0.013806 0.005403 0.003558 8 Atom 0.002704 -0.003625 -0.000880 9 Atom 0.005927 0.005873 0.003355 10 Atom -0.006964 0.009572 -0.003844 11 Atom -0.011582 0.002129 -0.003064 12 Atom -0.004478 0.001716 -0.003897 13 Atom -0.002076 0.006688 -0.002331 14 Atom -0.002646 0.003692 -0.002639 15 Atom -0.000913 0.001161 -0.008280 16 Atom -0.001487 0.000900 -0.000518 17 Atom -0.001142 -0.000317 0.000223 18 Atom -0.000577 -0.000175 0.000059 19 Atom 0.784069 -0.819204 -0.872783 20 Atom 1.428683 -1.516910 -1.540903 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0012 -0.637 -0.227 -0.212 -0.1680 -0.1689 0.9712 1 H(1) Bbb -0.0010 -0.547 -0.195 -0.182 -0.4335 0.8975 0.0811 Bcc 0.0022 1.183 0.422 0.395 0.8853 0.4074 0.2240 Baa -0.0014 -0.190 -0.068 -0.064 -0.2236 0.5531 0.8025 2 C(13) Bbb -0.0014 -0.181 -0.065 -0.060 -0.1460 0.7951 -0.5887 Bcc 0.0028 0.372 0.133 0.124 0.9637 0.2488 0.0971 Baa -0.0010 -0.558 -0.199 -0.186 -0.2046 0.9787 -0.0187 3 H(1) Bbb -0.0010 -0.532 -0.190 -0.177 0.0565 0.0308 0.9979 Bcc 0.0020 1.090 0.389 0.364 0.9772 0.2031 -0.0616 Baa -0.0007 -0.371 -0.132 -0.124 -0.2587 0.7130 0.6517 4 H(1) Bbb -0.0007 -0.347 -0.124 -0.116 -0.0937 -0.6900 0.7177 Bcc 0.0013 0.718 0.256 0.240 0.9614 0.1246 0.2453 Baa -0.0022 -0.296 -0.105 -0.099 -0.2422 -0.0269 0.9698 5 C(13) Bbb -0.0020 -0.268 -0.096 -0.089 0.0271 0.9990 0.0345 Bcc 0.0042 0.564 0.201 0.188 0.9698 -0.0347 0.2413 Baa -0.0018 -0.950 -0.339 -0.317 -0.3671 0.6984 0.6145 6 H(1) Bbb -0.0017 -0.905 -0.323 -0.302 0.3803 0.7155 -0.5860 Bcc 0.0035 1.854 0.662 0.619 0.8489 -0.0186 0.5282 Baa -0.0164 -2.199 -0.785 -0.734 -0.1976 -0.0324 0.9798 7 C(13) Bbb -0.0061 -0.818 -0.292 -0.273 -0.6699 0.7342 -0.1108 Bcc 0.0225 3.017 1.077 1.006 0.7157 0.6782 0.1667 Baa -0.0057 -3.048 -1.088 -1.017 -0.0831 0.9329 0.3504 8 H(1) Bbb -0.0051 -2.705 -0.965 -0.902 0.2861 -0.3144 0.9051 Bcc 0.0108 5.753 2.053 1.919 0.9546 0.1754 -0.2408 Baa -0.0090 -4.799 -1.712 -1.601 -0.1369 -0.4337 0.8906 9 H(1) Bbb -0.0057 -3.026 -1.080 -1.009 -0.4316 0.8353 0.3405 Bcc 0.0147 7.825 2.792 2.610 0.8916 0.3378 0.3015 Baa -0.0085 -1.145 -0.409 -0.382 -0.4843 -0.0031 0.8749 10 C(13) Bbb -0.0084 -1.123 -0.401 -0.375 0.2907 0.9426 0.1643 Bcc 0.0169 2.268 0.809 0.757 0.8252 -0.3339 0.4556 Baa -0.0092 -4.914 -1.754 -1.639 0.3135 0.5642 0.7638 11 H(1) Bbb -0.0071 -3.782 -1.350 -1.262 -0.5604 -0.5395 0.6284 Bcc 0.0163 8.697 3.103 2.901 0.7666 -0.6250 0.1471 Baa -0.0150 -2.017 -0.720 -0.673 0.6268 0.7773 0.0546 12 C(13) Bbb -0.0064 -0.856 -0.305 -0.285 0.7757 -0.6159 -0.1374 Bcc 0.0214 2.873 1.025 0.958 0.0732 -0.1285 0.9890 Baa -0.0077 -4.083 -1.457 -1.362 0.8506 0.4517 -0.2693 13 H(1) Bbb -0.0051 -2.709 -0.967 -0.904 -0.3684 0.8772 0.3079 Bcc 0.0127 6.792 2.424 2.266 0.3753 -0.1627 0.9125 Baa -0.0037 -1.955 -0.697 -0.652 0.5539 0.8321 0.0282 14 H(1) Bbb -0.0027 -1.445 -0.516 -0.482 -0.5907 0.3690 0.7176 Bcc 0.0064 3.399 1.213 1.134 0.5867 -0.4141 0.6959 Baa -0.0057 -3.056 -1.090 -1.019 -0.2332 0.7227 0.6506 15 H(1) Bbb -0.0054 -2.899 -1.035 -0.967 0.9683 0.2340 0.0872 Bcc 0.0112 5.955 2.125 1.986 0.0892 -0.6503 0.7544 Baa -0.0017 0.122 0.044 0.041 -0.2566 0.0662 0.9643 16 O(17) Bbb -0.0009 0.065 0.023 0.022 0.5323 0.8424 0.0838 Bcc 0.0026 -0.187 -0.067 -0.062 0.8068 -0.5348 0.2514 Baa -0.0015 0.107 0.038 0.036 -0.0173 -0.3181 0.9479 17 O(17) Bbb -0.0011 0.081 0.029 0.027 0.3392 0.8900 0.3048 Bcc 0.0026 -0.188 -0.067 -0.063 0.9406 -0.3268 -0.0925 Baa -0.0008 -0.405 -0.145 -0.135 -0.0357 -0.4050 0.9136 18 H(1) Bbb -0.0007 -0.392 -0.140 -0.131 0.2795 0.8737 0.3982 Bcc 0.0015 0.797 0.284 0.266 0.9595 -0.2695 -0.0820 Baa -0.8715 63.063 22.503 21.036 -0.2230 0.8093 0.5435 19 O(17) Bbb -0.7828 56.641 20.211 18.893 0.7978 -0.1689 0.5787 Bcc 1.6543 -119.704 -42.713 -39.929 -0.5601 -0.5627 0.6080 Baa -1.5207 110.037 39.264 36.704 -0.5372 0.8052 0.2511 20 O(17) Bbb -1.4769 106.866 38.132 35.647 0.6311 0.1862 0.7530 Bcc 2.9976 -216.903 -77.396 -72.351 -0.5596 -0.5630 0.6082 --------------------------------------------------------------------------------- 1\1\GINC-NODE354\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.9017871 635,2.4679840394,0.4094720822\C,2.2790571718,1.4733771975,0.17305922\H ,2.5053397964,1.4452172915,-0.892479078\H,3.1970684608,1.3113297487,0. 7370255929\C,1.2417763437,0.4245878219,0.5309726409\H,1.0503501245,0.4 594337273,1.6061533018\C,-0.0639376078,0.6215476627,-0.2284510986\H,0. 1458230082,0.6911640402,-1.296218518\H,-0.5034056022,1.5704704024,0.08 32708443\C,-1.079095241,-0.4865038009,0.00010305\H,-0.7131141306,-1.42 12965854,-0.4209483338\C,-1.505030588,-0.6847814782,1.4386264189\H,-1. 8355045166,0.2547838926,1.879319789\H,-0.6689185367,-1.0761598109,2.01 6049757\H,-2.3199432624,-1.4046659708,1.4954879591\O,1.7498406309,-0.9 036122508,0.3982670408\O,1.9866367671,-1.1718158921,-0.9830924629\H,2. 9478820167,-1.1846780398,-1.0132865595\O,-2.2512721302,-0.223252921,-0 .836074162\O,-2.879575868,0.8606629257,-0.4882614842\\Version=EM64L-G0 9RevD.01\State=2-A\HF=-497.8659932\S2=0.754623\S2-1=0.\S2A=0.750014\RM SD=2.216e-09\RMSF=1.078e-05\Dipole=1.3654778,0.1569617,0.4738199\Quadr upole=-0.9153892,0.1442795,0.7711097,2.9442028,-3.9821283,0.6828194\PG =C01 [X(C5H11O4)]\\@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 2 days 2 hours 29 minutes 14.3 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 03:08:58 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-r038.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.9017871635,2.4679840394,0.4094720822 C,0,2.2790571718,1.4733771975,0.17305922 H,0,2.5053397964,1.4452172915,-0.892479078 H,0,3.1970684608,1.3113297487,0.7370255929 C,0,1.2417763437,0.4245878219,0.5309726409 H,0,1.0503501245,0.4594337273,1.6061533018 C,0,-0.0639376078,0.6215476627,-0.2284510986 H,0,0.1458230082,0.6911640402,-1.296218518 H,0,-0.5034056022,1.5704704024,0.0832708443 C,0,-1.079095241,-0.4865038009,0.00010305 H,0,-0.7131141306,-1.4212965854,-0.4209483338 C,0,-1.505030588,-0.6847814782,1.4386264189 H,0,-1.8355045166,0.2547838926,1.879319789 H,0,-0.6689185367,-1.0761598109,2.016049757 H,0,-2.3199432624,-1.4046659708,1.4954879591 O,0,1.7498406309,-0.9036122508,0.3982670408 O,0,1.9866367671,-1.1718158921,-0.9830924629 H,0,2.9478820167,-1.1846780398,-1.0132865595 O,0,-2.2512721302,-0.223252921,-0.836074162 O,0,-2.879575868,0.8606629257,-0.4882614842 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5179 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0926 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5233 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4282 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0904 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0912 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5201 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5133 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4637 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0891 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0888 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4269 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9618 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.3002 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 107.9164 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3707 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.0538 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.108 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.7707 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.5467 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.2514 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.2635 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 112.1821 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.6503 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 100.5685 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 112.2618 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.3632 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.3748 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 113.7809 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.5591 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.7992 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.7831 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.0768 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 115.24 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 108.5313 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.474 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 101.6956 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.9502 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.9165 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.5759 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.2992 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.1772 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.7921 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.0205 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.8912 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.4641 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.5871 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -62.0031 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 59.8583 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -172.6249 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 178.7419 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -59.3967 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 68.1201 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 57.6744 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 179.5358 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -52.9474 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 52.4522 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -64.5286 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) 174.3311 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 174.0859 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 57.1051 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -64.0352 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -75.0222 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 167.9971 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 46.8568 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -67.5874 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 176.4182 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 59.9303 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -66.3486 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 59.385 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -176.8447 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 55.8422 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -178.4243 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -54.6539 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) 172.7392 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) -61.5272 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 62.2432 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 52.2222 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -68.3851 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 172.8239 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) 177.751 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 57.1438 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -61.6472 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -70.7969 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 168.5958 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 49.8048 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) -65.2277 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 178.7246 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) 61.6504 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 109.3034 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 1.901787 2.467984 0.409472 2 6 0 2.279057 1.473377 0.173059 3 1 0 2.505340 1.445217 -0.892479 4 1 0 3.197068 1.311330 0.737026 5 6 0 1.241776 0.424588 0.530973 6 1 0 1.050350 0.459434 1.606153 7 6 0 -0.063938 0.621548 -0.228451 8 1 0 0.145823 0.691164 -1.296219 9 1 0 -0.503406 1.570470 0.083271 10 6 0 -1.079095 -0.486504 0.000103 11 1 0 -0.713114 -1.421297 -0.420948 12 6 0 -1.505031 -0.684781 1.438626 13 1 0 -1.835505 0.254784 1.879320 14 1 0 -0.668919 -1.076160 2.016050 15 1 0 -2.319943 -1.404666 1.495488 16 8 0 1.749841 -0.903612 0.398267 17 8 0 1.986637 -1.171816 -0.983092 18 1 0 2.947882 -1.184678 -1.013287 19 8 0 -2.251272 -0.223253 -0.836074 20 8 0 -2.879576 0.860663 -0.488261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089709 0.000000 3 H 1.762216 1.089664 0.000000 4 H 1.767171 1.089524 1.775303 0.000000 5 C 2.150778 1.517897 2.159743 2.156835 0.000000 6 H 2.488225 2.142793 3.054820 2.467693 1.092644 7 C 2.771344 2.525163 2.778588 3.470174 1.523288 8 H 3.024877 2.705794 2.509765 3.718708 2.147278 9 H 2.587835 2.785604 3.165490 3.766704 2.135215 10 C 4.216899 3.892073 4.168504 4.696896 2.549187 11 H 4.759602 4.205362 4.335630 4.908939 2.852199 12 C 4.754524 4.536367 5.104314 5.156204 3.098303 13 H 4.585418 4.617999 5.286107 5.267629 3.364005 14 H 4.663751 4.311301 4.989268 4.720367 2.847534 15 H 5.830940 5.584152 6.091599 6.195911 4.118532 16 O 3.375037 2.445581 2.784565 2.667432 1.428235 17 O 3.898022 2.901593 2.669481 3.254222 2.322868 18 H 4.057154 2.986637 2.669604 3.058716 2.808072 19 O 5.103141 4.941739 5.041065 5.874862 3.806560 20 O 5.123557 5.236818 5.431612 6.215307 4.267850 6 7 8 9 10 6 H 0.000000 7 C 2.152601 0.000000 8 H 3.048874 1.090400 0.000000 9 H 2.442894 1.091218 1.760019 0.000000 10 C 2.829970 1.520053 2.137236 2.137634 0.000000 11 H 3.279648 2.152138 2.442614 3.041198 1.088606 12 C 2.804864 2.561717 3.478207 2.815387 1.513302 13 H 2.905969 2.777708 3.768306 2.594477 2.157109 14 H 2.341356 2.878541 3.841661 3.281414 2.140089 15 H 3.853050 3.488133 4.273890 3.761064 2.149163 16 O 1.950941 2.451261 2.826210 3.361164 2.887108 17 O 3.200281 2.826746 2.637677 3.854553 3.291662 18 H 3.628388 3.598538 3.383839 4.550238 4.210814 19 O 4.163081 2.422256 2.606522 2.667897 1.463725 20 O 4.471228 2.837692 3.136011 2.544928 2.301106 11 12 13 14 15 11 H 0.000000 12 C 2.151187 0.000000 13 H 3.059451 1.089131 0.000000 14 H 2.461713 1.088888 1.775114 0.000000 15 H 2.500981 1.088829 1.770814 1.762040 0.000000 16 O 2.646745 3.424094 4.048469 2.915028 4.244772 17 O 2.768917 4.277110 4.983709 4.006991 4.974355 18 H 3.716147 5.107857 5.772349 4.719100 5.838864 19 O 1.993381 2.438062 2.788323 3.371336 2.614696 20 O 3.147289 2.826777 2.657558 3.861329 3.062706 16 17 18 19 20 16 O 0.000000 17 O 1.426941 0.000000 18 H 1.872641 0.961805 0.000000 19 O 4.242097 4.345257 5.290269 0.000000 20 O 5.032901 5.296778 6.198253 1.300236 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 1.889947 2.464875 0.500247 2 6 0 2.272721 1.484564 0.217508 3 1 0 2.493842 1.505960 -0.849270 4 1 0 3.194621 1.303693 0.769277 5 6 0 1.244340 0.413538 0.532704 6 1 0 1.058078 0.398631 1.609253 7 6 0 -0.066464 0.635384 -0.210924 8 1 0 0.137465 0.754439 -1.275449 9 1 0 -0.510748 1.566236 0.145282 10 6 0 -1.072972 -0.488867 -0.027728 11 1 0 -0.702815 -1.401196 -0.492169 12 6 0 -1.490341 -0.754640 1.402395 13 1 0 -1.824925 0.161819 1.886506 14 1 0 -0.648725 -1.165779 1.957665 15 1 0 -2.300088 -1.482007 1.430614 16 8 0 1.760672 -0.903777 0.337928 17 8 0 1.992340 -1.107890 -1.055208 18 1 0 2.953486 -1.112692 -1.090475 19 8 0 -2.251075 -0.196416 -0.845675 20 8 0 -2.884917 0.866351 -0.446447 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7049207 0.8905139 0.8468867 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 500.4708943492 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 = 500.4583128805 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.99D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r038.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) = -497.865993237 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.85520857D+02 **** Warning!!: The largest beta MO coefficient is 0.93444222D+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= 5.91D+01 1.32D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 9.11D+00 4.17D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.02D-01 8.85D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 9.38D-03 1.00D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.22D-04 9.99D-04. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.27D-06 9.73D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.27D-08 7.90D-06. 42 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.33D-10 6.89D-07. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.39D-12 7.82D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.64D-14 9.39D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.77D-15 3.48D-09. 1 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.11D-15 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 472 with 63 vectors. Isotropic polarizability for W= 0.000000 82.02 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 -- -19.36610 -19.32239 -19.31971 -19.31514 -10.35646 Alpha occ. eigenvalues -- -10.35255 -10.29444 -10.28903 -10.28518 -1.30119 Alpha occ. eigenvalues -- -1.24560 -1.03146 -0.98401 -0.89373 -0.85380 Alpha occ. eigenvalues -- -0.80402 -0.72158 -0.68544 -0.63222 -0.60991 Alpha occ. eigenvalues -- -0.60106 -0.58804 -0.58628 -0.55410 -0.52881 Alpha occ. eigenvalues -- -0.52320 -0.49770 -0.48568 -0.48194 -0.47929 Alpha occ. eigenvalues -- -0.45152 -0.43434 -0.43160 -0.39878 -0.36817 Alpha occ. eigenvalues -- -0.36096 -0.35603 Alpha virt. eigenvalues -- 0.02469 0.03435 0.03744 0.04266 0.05265 Alpha virt. eigenvalues -- 0.05528 0.05844 0.06417 0.06762 0.07781 Alpha virt. eigenvalues -- 0.08216 0.09094 0.10602 0.10744 0.11201 Alpha virt. eigenvalues -- 0.11536 0.11998 0.12374 0.12834 0.13068 Alpha virt. eigenvalues -- 0.13720 0.14329 0.14436 0.14652 0.15355 Alpha virt. eigenvalues -- 0.15657 0.16137 0.16394 0.16885 0.17674 Alpha virt. eigenvalues -- 0.17881 0.18433 0.19158 0.20075 0.20503 Alpha virt. eigenvalues -- 0.21253 0.21863 0.22497 0.23015 0.23434 Alpha virt. eigenvalues -- 0.24291 0.24476 0.24887 0.25063 0.25622 Alpha virt. eigenvalues -- 0.25866 0.26517 0.27412 0.27968 0.28110 Alpha virt. eigenvalues -- 0.28493 0.28550 0.29312 0.29887 0.30150 Alpha virt. eigenvalues -- 0.30421 0.31453 0.31752 0.32075 0.32908 Alpha virt. eigenvalues -- 0.33053 0.34073 0.34310 0.34663 0.35210 Alpha virt. eigenvalues -- 0.36335 0.37210 0.37341 0.37622 0.38210 Alpha virt. eigenvalues -- 0.38470 0.39009 0.39106 0.40071 0.40718 Alpha virt. eigenvalues -- 0.40776 0.41235 0.41507 0.42118 0.42637 Alpha virt. eigenvalues -- 0.43275 0.43711 0.43986 0.44074 0.44935 Alpha virt. eigenvalues -- 0.45295 0.45636 0.46402 0.46852 0.47360 Alpha virt. eigenvalues -- 0.47779 0.48180 0.48781 0.49959 0.50071 Alpha virt. eigenvalues -- 0.50470 0.50765 0.51357 0.52603 0.52969 Alpha virt. eigenvalues -- 0.53410 0.53474 0.54046 0.55333 0.55845 Alpha virt. eigenvalues -- 0.55967 0.57318 0.57705 0.58054 0.58359 Alpha virt. eigenvalues -- 0.58895 0.60068 0.60357 0.60976 0.61216 Alpha virt. eigenvalues -- 0.62358 0.63394 0.63684 0.64840 0.65025 Alpha virt. eigenvalues -- 0.66114 0.66589 0.67614 0.67942 0.69093 Alpha virt. eigenvalues -- 0.70617 0.71129 0.71939 0.72260 0.72849 Alpha virt. eigenvalues -- 0.74064 0.74398 0.75596 0.76100 0.77088 Alpha virt. eigenvalues -- 0.77504 0.77923 0.78795 0.79753 0.79869 Alpha virt. eigenvalues -- 0.80841 0.81407 0.81577 0.82106 0.82833 Alpha virt. eigenvalues -- 0.83125 0.84307 0.84947 0.85484 0.85783 Alpha virt. eigenvalues -- 0.86529 0.87902 0.88064 0.88675 0.88830 Alpha virt. eigenvalues -- 0.89456 0.90584 0.91351 0.91464 0.91903 Alpha virt. eigenvalues -- 0.92330 0.92982 0.93910 0.94436 0.95095 Alpha virt. eigenvalues -- 0.95953 0.96438 0.96830 0.97550 0.98072 Alpha virt. eigenvalues -- 0.98682 0.99122 0.99456 1.00176 1.01209 Alpha virt. eigenvalues -- 1.02012 1.02520 1.03258 1.04174 1.04866 Alpha virt. eigenvalues -- 1.05139 1.06139 1.06568 1.07297 1.07925 Alpha virt. eigenvalues -- 1.08573 1.08829 1.10219 1.10882 1.11547 Alpha virt. eigenvalues -- 1.12567 1.13308 1.13830 1.14891 1.15567 Alpha virt. eigenvalues -- 1.15815 1.15957 1.16621 1.17540 1.17854 Alpha virt. eigenvalues -- 1.18380 1.19522 1.20273 1.21732 1.22226 Alpha virt. eigenvalues -- 1.23191 1.23541 1.24757 1.25098 1.26215 Alpha virt. eigenvalues -- 1.27115 1.28298 1.28534 1.29480 1.30274 Alpha virt. eigenvalues -- 1.30995 1.32314 1.33039 1.33853 1.34806 Alpha virt. eigenvalues -- 1.35202 1.36247 1.36504 1.37819 1.39034 Alpha virt. eigenvalues -- 1.39498 1.40091 1.41162 1.41385 1.42079 Alpha virt. eigenvalues -- 1.43076 1.43531 1.44455 1.45300 1.46169 Alpha virt. eigenvalues -- 1.47103 1.48479 1.49215 1.50761 1.51256 Alpha virt. eigenvalues -- 1.52045 1.52568 1.53710 1.54117 1.55004 Alpha virt. eigenvalues -- 1.56095 1.56672 1.57648 1.58428 1.58987 Alpha virt. eigenvalues -- 1.59774 1.60040 1.60626 1.61353 1.62392 Alpha virt. eigenvalues -- 1.62881 1.64002 1.65002 1.65177 1.66227 Alpha virt. eigenvalues -- 1.66970 1.67479 1.68317 1.69139 1.69886 Alpha virt. eigenvalues -- 1.70175 1.71242 1.71909 1.72676 1.73810 Alpha virt. eigenvalues -- 1.74554 1.75649 1.76451 1.77079 1.77539 Alpha virt. eigenvalues -- 1.78416 1.79269 1.80161 1.80551 1.81773 Alpha virt. eigenvalues -- 1.82515 1.82892 1.84065 1.84461 1.85685 Alpha virt. eigenvalues -- 1.86716 1.88632 1.89108 1.89868 1.90113 Alpha virt. eigenvalues -- 1.91109 1.91483 1.92353 1.92643 1.94532 Alpha virt. eigenvalues -- 1.96326 1.97039 1.97775 1.98483 2.00048 Alpha virt. eigenvalues -- 2.00402 2.01301 2.03322 2.04120 2.05193 Alpha virt. eigenvalues -- 2.06333 2.06645 2.09015 2.09846 2.10749 Alpha virt. eigenvalues -- 2.11399 2.11969 2.13669 2.13783 2.14661 Alpha virt. eigenvalues -- 2.15438 2.16515 2.17941 2.18291 2.19353 Alpha virt. eigenvalues -- 2.19665 2.20779 2.23272 2.23396 2.24643 Alpha virt. eigenvalues -- 2.26185 2.26950 2.27938 2.28438 2.30299 Alpha virt. eigenvalues -- 2.31927 2.33217 2.33666 2.34312 2.35559 Alpha virt. eigenvalues -- 2.37486 2.39006 2.39916 2.40276 2.42438 Alpha virt. eigenvalues -- 2.42681 2.45212 2.45616 2.46625 2.47807 Alpha virt. eigenvalues -- 2.49196 2.52533 2.54753 2.55282 2.57688 Alpha virt. eigenvalues -- 2.59880 2.60420 2.61357 2.63951 2.64596 Alpha virt. eigenvalues -- 2.66813 2.67846 2.68904 2.71362 2.73286 Alpha virt. eigenvalues -- 2.74548 2.75173 2.79490 2.80517 2.82086 Alpha virt. eigenvalues -- 2.83303 2.85917 2.87410 2.89003 2.91246 Alpha virt. eigenvalues -- 2.92920 2.94699 2.95992 2.97977 3.00087 Alpha virt. eigenvalues -- 3.01506 3.03916 3.07814 3.09404 3.12155 Alpha virt. eigenvalues -- 3.12766 3.13258 3.16359 3.18769 3.19664 Alpha virt. eigenvalues -- 3.20523 3.22945 3.23726 3.27190 3.30182 Alpha virt. eigenvalues -- 3.31323 3.32492 3.33359 3.34678 3.35958 Alpha virt. eigenvalues -- 3.37946 3.39187 3.40221 3.40966 3.44458 Alpha virt. eigenvalues -- 3.45177 3.46174 3.48128 3.48516 3.49284 Alpha virt. eigenvalues -- 3.49786 3.51438 3.52686 3.54133 3.55601 Alpha virt. eigenvalues -- 3.56464 3.57416 3.58390 3.60758 3.63211 Alpha virt. eigenvalues -- 3.63750 3.65596 3.66484 3.68179 3.68678 Alpha virt. eigenvalues -- 3.69192 3.71745 3.71891 3.73157 3.74519 Alpha virt. eigenvalues -- 3.75305 3.76551 3.77985 3.78694 3.80093 Alpha virt. eigenvalues -- 3.82369 3.83473 3.83935 3.85024 3.86497 Alpha virt. eigenvalues -- 3.88490 3.92338 3.92878 3.93290 3.93809 Alpha virt. eigenvalues -- 3.95277 3.96401 3.98493 3.99603 4.00587 Alpha virt. eigenvalues -- 4.02140 4.03925 4.04990 4.05345 4.07265 Alpha virt. eigenvalues -- 4.08431 4.09163 4.09246 4.10240 4.11522 Alpha virt. eigenvalues -- 4.12022 4.14812 4.15748 4.16539 4.17525 Alpha virt. eigenvalues -- 4.20396 4.21949 4.24426 4.25072 4.27520 Alpha virt. eigenvalues -- 4.29355 4.31372 4.33444 4.34576 4.35580 Alpha virt. eigenvalues -- 4.36183 4.40286 4.41045 4.41988 4.43506 Alpha virt. eigenvalues -- 4.45122 4.47038 4.47481 4.49909 4.51779 Alpha virt. eigenvalues -- 4.52346 4.53618 4.53788 4.55158 4.56172 Alpha virt. eigenvalues -- 4.57121 4.59452 4.60459 4.62544 4.64149 Alpha virt. eigenvalues -- 4.64917 4.66790 4.69077 4.70690 4.72617 Alpha virt. eigenvalues -- 4.73207 4.74108 4.76342 4.78406 4.79809 Alpha virt. eigenvalues -- 4.82581 4.83012 4.87287 4.88297 4.89454 Alpha virt. eigenvalues -- 4.89881 4.94518 4.95642 4.96765 4.98051 Alpha virt. eigenvalues -- 4.99668 5.00400 5.03116 5.04656 5.05571 Alpha virt. eigenvalues -- 5.06752 5.11099 5.12210 5.12682 5.12894 Alpha virt. eigenvalues -- 5.15871 5.17857 5.18524 5.19544 5.21075 Alpha virt. eigenvalues -- 5.21708 5.22618 5.25383 5.26090 5.27752 Alpha virt. eigenvalues -- 5.28524 5.31577 5.34482 5.35621 5.35829 Alpha virt. eigenvalues -- 5.39319 5.40410 5.44902 5.46544 5.47763 Alpha virt. eigenvalues -- 5.52080 5.55538 5.57082 5.58920 5.59545 Alpha virt. eigenvalues -- 5.63002 5.65221 5.66489 5.68152 5.69814 Alpha virt. eigenvalues -- 5.73843 5.81522 5.83312 5.87481 5.89315 Alpha virt. eigenvalues -- 5.91391 5.92899 5.93981 5.94586 5.96670 Alpha virt. eigenvalues -- 6.02314 6.04486 6.05731 6.06435 6.10128 Alpha virt. eigenvalues -- 6.20060 6.21834 6.25009 6.26829 6.28418 Alpha virt. eigenvalues -- 6.30206 6.32541 6.37290 6.38628 6.41592 Alpha virt. eigenvalues -- 6.44678 6.48066 6.50841 6.54538 6.56314 Alpha virt. eigenvalues -- 6.56466 6.59384 6.61047 6.63113 6.65067 Alpha virt. eigenvalues -- 6.66563 6.71337 6.73092 6.75431 6.77723 Alpha virt. eigenvalues -- 6.79128 6.80761 6.82948 6.89601 6.91993 Alpha virt. eigenvalues -- 6.93254 6.94705 6.98956 7.00554 7.01781 Alpha virt. eigenvalues -- 7.03206 7.10349 7.11957 7.14990 7.16454 Alpha virt. eigenvalues -- 7.19603 7.25298 7.27791 7.28851 7.36046 Alpha virt. eigenvalues -- 7.40868 7.48386 7.52425 7.59327 7.74612 Alpha virt. eigenvalues -- 7.79660 7.83901 7.97914 8.21146 8.30682 Alpha virt. eigenvalues -- 8.35752 13.49452 15.19621 15.36528 15.48181 Alpha virt. eigenvalues -- 17.30881 17.60386 17.68557 18.38897 19.37267 Beta occ. eigenvalues -- -19.35704 -19.32239 -19.31971 -19.29844 -10.35648 Beta occ. eigenvalues -- -10.35289 -10.29420 -10.28902 -10.28497 -1.27263 Beta occ. eigenvalues -- -1.24559 -1.03131 -0.95849 -0.88603 -0.84540 Beta occ. eigenvalues -- -0.80303 -0.71794 -0.67900 -0.62993 -0.60121 Beta occ. eigenvalues -- -0.59881 -0.57844 -0.55936 -0.54170 -0.52110 Beta occ. eigenvalues -- -0.51234 -0.48848 -0.48302 -0.48010 -0.46988 Beta occ. eigenvalues -- -0.44454 -0.43192 -0.42200 -0.39851 -0.36607 Beta occ. eigenvalues -- -0.34192 Beta virt. eigenvalues -- -0.02502 0.02474 0.03453 0.03751 0.04288 Beta virt. eigenvalues -- 0.05271 0.05551 0.05870 0.06432 0.06838 Beta virt. eigenvalues -- 0.07790 0.08251 0.09111 0.10627 0.10746 Beta virt. eigenvalues -- 0.11230 0.11562 0.12055 0.12416 0.12866 Beta virt. eigenvalues -- 0.13095 0.13832 0.14348 0.14506 0.14677 Beta virt. eigenvalues -- 0.15434 0.15682 0.16167 0.16453 0.16995 Beta virt. eigenvalues -- 0.17798 0.17950 0.18597 0.19241 0.20142 Beta virt. eigenvalues -- 0.20646 0.21328 0.21986 0.22543 0.23097 Beta virt. eigenvalues -- 0.23507 0.24369 0.24590 0.25062 0.25418 Beta virt. eigenvalues -- 0.25701 0.26033 0.26595 0.27454 0.28053 Beta virt. eigenvalues -- 0.28153 0.28660 0.28800 0.29333 0.30034 Beta virt. eigenvalues -- 0.30418 0.30611 0.31485 0.31809 0.32110 Beta virt. eigenvalues -- 0.32945 0.33063 0.34115 0.34359 0.34702 Beta virt. eigenvalues -- 0.35233 0.36368 0.37228 0.37432 0.37681 Beta virt. eigenvalues -- 0.38216 0.38512 0.39032 0.39146 0.40097 Beta virt. eigenvalues -- 0.40725 0.40822 0.41255 0.41596 0.42161 Beta virt. eigenvalues -- 0.42651 0.43305 0.43732 0.44000 0.44114 Beta virt. eigenvalues -- 0.45014 0.45317 0.45656 0.46451 0.46850 Beta virt. eigenvalues -- 0.47419 0.47811 0.48201 0.48792 0.50008 Beta virt. eigenvalues -- 0.50084 0.50500 0.50803 0.51391 0.52616 Beta virt. eigenvalues -- 0.52978 0.53429 0.53526 0.54084 0.55381 Beta virt. eigenvalues -- 0.55873 0.55980 0.57370 0.57711 0.58066 Beta virt. eigenvalues -- 0.58426 0.58908 0.60091 0.60379 0.61050 Beta virt. eigenvalues -- 0.61224 0.62479 0.63452 0.63764 0.64864 Beta virt. eigenvalues -- 0.65058 0.66208 0.66622 0.67787 0.68003 Beta virt. eigenvalues -- 0.69176 0.70650 0.71217 0.71972 0.72298 Beta virt. eigenvalues -- 0.72933 0.74109 0.74476 0.75621 0.76130 Beta virt. eigenvalues -- 0.77212 0.77686 0.77945 0.78834 0.79851 Beta virt. eigenvalues -- 0.79944 0.80884 0.81514 0.81639 0.82161 Beta virt. eigenvalues -- 0.82912 0.83479 0.84357 0.85051 0.85565 Beta virt. eigenvalues -- 0.85906 0.86593 0.87951 0.88113 0.88736 Beta virt. eigenvalues -- 0.88892 0.89605 0.90617 0.91386 0.91664 Beta virt. eigenvalues -- 0.91945 0.92356 0.93071 0.93987 0.94692 Beta virt. eigenvalues -- 0.95186 0.96068 0.96458 0.96919 0.97666 Beta virt. eigenvalues -- 0.98153 0.98757 0.99230 0.99522 1.00267 Beta virt. eigenvalues -- 1.01316 1.02160 1.02596 1.03304 1.04224 Beta virt. eigenvalues -- 1.04978 1.05246 1.06227 1.06609 1.07373 Beta virt. eigenvalues -- 1.08020 1.08597 1.08921 1.10236 1.10962 Beta virt. eigenvalues -- 1.11575 1.12614 1.13367 1.13888 1.14939 Beta virt. eigenvalues -- 1.15611 1.15860 1.15972 1.16670 1.17583 Beta virt. eigenvalues -- 1.17880 1.18401 1.19556 1.20321 1.21758 Beta virt. eigenvalues -- 1.22246 1.23222 1.23648 1.24840 1.25105 Beta virt. eigenvalues -- 1.26258 1.27171 1.28368 1.28607 1.29510 Beta virt. eigenvalues -- 1.30340 1.31060 1.32425 1.33062 1.33935 Beta virt. eigenvalues -- 1.34860 1.35238 1.36345 1.36548 1.37866 Beta virt. eigenvalues -- 1.39092 1.39645 1.40270 1.41204 1.41529 Beta virt. eigenvalues -- 1.42194 1.43223 1.43695 1.44502 1.45371 Beta virt. eigenvalues -- 1.46245 1.47242 1.48556 1.49304 1.50880 Beta virt. eigenvalues -- 1.51320 1.52157 1.52653 1.53781 1.54190 Beta virt. eigenvalues -- 1.55105 1.56108 1.56693 1.57718 1.58551 Beta virt. eigenvalues -- 1.59047 1.59780 1.60107 1.60651 1.61411 Beta virt. eigenvalues -- 1.62440 1.62968 1.64083 1.65061 1.65241 Beta virt. eigenvalues -- 1.66321 1.67011 1.67519 1.68380 1.69242 Beta virt. eigenvalues -- 1.69943 1.70206 1.71305 1.71983 1.72783 Beta virt. eigenvalues -- 1.73901 1.74654 1.75768 1.76527 1.77151 Beta virt. eigenvalues -- 1.77597 1.78469 1.79352 1.80232 1.80645 Beta virt. eigenvalues -- 1.81847 1.82602 1.82962 1.84181 1.84506 Beta virt. eigenvalues -- 1.85788 1.86813 1.88732 1.89273 1.89962 Beta virt. eigenvalues -- 1.90181 1.91197 1.91746 1.92447 1.92708 Beta virt. eigenvalues -- 1.94718 1.96453 1.97139 1.98178 1.98612 Beta virt. eigenvalues -- 2.00174 2.00649 2.01399 2.03481 2.04425 Beta virt. eigenvalues -- 2.05270 2.06777 2.06905 2.09105 2.10038 Beta virt. eigenvalues -- 2.10991 2.11618 2.12143 2.13769 2.13915 Beta virt. eigenvalues -- 2.14757 2.16097 2.16671 2.18273 2.18594 Beta virt. eigenvalues -- 2.19913 2.20048 2.21221 2.23519 2.23669 Beta virt. eigenvalues -- 2.24900 2.26938 2.27333 2.28362 2.28797 Beta virt. eigenvalues -- 2.30891 2.32264 2.33320 2.33946 2.34791 Beta virt. eigenvalues -- 2.35955 2.37739 2.39074 2.39995 2.40512 Beta virt. eigenvalues -- 2.42574 2.42909 2.45416 2.45857 2.46886 Beta virt. eigenvalues -- 2.47980 2.49258 2.52684 2.54854 2.55652 Beta virt. eigenvalues -- 2.58136 2.60212 2.60926 2.61696 2.64200 Beta virt. eigenvalues -- 2.64739 2.67116 2.68138 2.69076 2.71663 Beta virt. eigenvalues -- 2.73518 2.74733 2.75317 2.79621 2.80850 Beta virt. eigenvalues -- 2.82156 2.83474 2.86075 2.87492 2.89402 Beta virt. eigenvalues -- 2.91368 2.93266 2.94990 2.96135 2.98502 Beta virt. eigenvalues -- 3.00367 3.01733 3.04070 3.08083 3.09550 Beta virt. eigenvalues -- 3.12376 3.13013 3.13749 3.16438 3.18895 Beta virt. eigenvalues -- 3.19708 3.20619 3.23340 3.24652 3.27245 Beta virt. eigenvalues -- 3.30338 3.31505 3.32933 3.33481 3.34738 Beta virt. eigenvalues -- 3.36158 3.38043 3.39338 3.40395 3.41150 Beta virt. eigenvalues -- 3.44498 3.45244 3.46249 3.48267 3.48561 Beta virt. eigenvalues -- 3.49491 3.49995 3.51528 3.52848 3.54194 Beta virt. eigenvalues -- 3.55639 3.56728 3.57467 3.58437 3.60800 Beta virt. eigenvalues -- 3.63277 3.63816 3.65689 3.66578 3.68202 Beta virt. eigenvalues -- 3.68741 3.69246 3.71797 3.71942 3.73197 Beta virt. eigenvalues -- 3.74562 3.75334 3.76594 3.78116 3.78753 Beta virt. eigenvalues -- 3.80131 3.82431 3.83525 3.84000 3.85074 Beta virt. eigenvalues -- 3.86564 3.88509 3.92458 3.92897 3.93324 Beta virt. eigenvalues -- 3.93888 3.95304 3.96463 3.98562 3.99636 Beta virt. eigenvalues -- 4.00677 4.02180 4.03952 4.05090 4.05422 Beta virt. eigenvalues -- 4.07300 4.08501 4.09254 4.09282 4.10288 Beta virt. eigenvalues -- 4.11610 4.12160 4.14859 4.15898 4.16635 Beta virt. eigenvalues -- 4.17587 4.20442 4.22036 4.24694 4.25291 Beta virt. eigenvalues -- 4.27699 4.29433 4.31718 4.33476 4.34601 Beta virt. eigenvalues -- 4.35769 4.36412 4.40817 4.41103 4.42007 Beta virt. eigenvalues -- 4.43611 4.45238 4.47186 4.47882 4.49962 Beta virt. eigenvalues -- 4.51916 4.52692 4.53666 4.54522 4.55694 Beta virt. eigenvalues -- 4.56837 4.57900 4.59568 4.60512 4.62666 Beta virt. eigenvalues -- 4.64260 4.65193 4.67290 4.69437 4.71041 Beta virt. eigenvalues -- 4.72827 4.73337 4.74492 4.76838 4.78452 Beta virt. eigenvalues -- 4.79919 4.82641 4.83698 4.87376 4.88589 Beta virt. eigenvalues -- 4.89876 4.90043 4.94562 4.95976 4.96813 Beta virt. eigenvalues -- 4.98087 4.99725 5.00465 5.03209 5.04696 Beta virt. eigenvalues -- 5.05637 5.06792 5.11206 5.12287 5.12741 Beta virt. eigenvalues -- 5.12980 5.15916 5.17941 5.18539 5.19613 Beta virt. eigenvalues -- 5.21168 5.21747 5.22663 5.25440 5.26140 Beta virt. eigenvalues -- 5.27805 5.28560 5.31625 5.34492 5.35667 Beta virt. eigenvalues -- 5.35863 5.39378 5.40442 5.44938 5.46615 Beta virt. eigenvalues -- 5.47807 5.52164 5.55590 5.57122 5.59004 Beta virt. eigenvalues -- 5.59629 5.63111 5.65453 5.66520 5.68260 Beta virt. eigenvalues -- 5.69858 5.74580 5.81628 5.83518 5.87566 Beta virt. eigenvalues -- 5.89444 5.91507 5.93277 5.94488 5.95878 Beta virt. eigenvalues -- 5.97102 6.02941 6.05319 6.06443 6.06791 Beta virt. eigenvalues -- 6.10243 6.20344 6.22565 6.27247 6.28019 Beta virt. eigenvalues -- 6.30262 6.32069 6.34024 6.37884 6.38945 Beta virt. eigenvalues -- 6.41959 6.44790 6.49845 6.51554 6.55500 Beta virt. eigenvalues -- 6.56527 6.57680 6.59778 6.62204 6.64680 Beta virt. eigenvalues -- 6.65957 6.67394 6.73091 6.73400 6.75605 Beta virt. eigenvalues -- 6.77784 6.80934 6.85489 6.87753 6.89716 Beta virt. eigenvalues -- 6.92124 6.94649 6.98307 6.99223 7.00669 Beta virt. eigenvalues -- 7.03428 7.04162 7.10384 7.12617 7.16632 Beta virt. eigenvalues -- 7.18892 7.20965 7.26205 7.28149 7.31539 Beta virt. eigenvalues -- 7.36418 7.42043 7.51336 7.52495 7.59448 Beta virt. eigenvalues -- 7.74634 7.80641 7.83954 7.99200 8.21157 Beta virt. eigenvalues -- 8.31719 8.35759 13.52297 15.20081 15.37405 Beta virt. eigenvalues -- 15.48249 17.30875 17.60385 17.68580 18.38916 Beta virt. eigenvalues -- 19.37298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.374201 0.452381 -0.002673 -0.000302 -0.009420 -0.011165 2 C 0.452381 6.527962 0.378728 0.463160 -0.432921 -0.199760 3 H -0.002673 0.378728 0.399116 -0.012690 -0.045437 0.014972 4 H -0.000302 0.463160 -0.012690 0.390007 -0.028915 -0.035611 5 C -0.009420 -0.432921 -0.045437 -0.028915 5.973422 0.185345 6 H -0.011165 -0.199760 0.014972 -0.035611 0.185345 0.838715 7 C 0.004864 0.141911 -0.027132 0.001997 -0.136833 -0.144133 8 H 0.003997 -0.053718 -0.027262 -0.001698 0.012494 -0.005376 9 H -0.024009 -0.041239 0.000945 -0.000242 -0.016381 0.024118 10 C -0.001469 0.010222 0.006740 -0.000426 0.061104 0.028751 11 H 0.000246 0.012553 0.002212 0.000143 0.003274 -0.007974 12 C 0.002917 0.000675 -0.002720 0.000445 -0.034334 -0.017625 13 H 0.001363 0.007102 -0.000185 0.000270 -0.006383 -0.002025 14 H -0.000178 -0.002765 -0.001010 -0.000001 0.013504 -0.047080 15 H -0.000083 -0.001356 -0.000156 0.000071 -0.005029 0.003704 16 O -0.005474 0.059827 0.004807 -0.004052 -0.299005 0.000130 17 O -0.005503 -0.017047 0.020251 0.001128 -0.076775 0.009700 18 H 0.000219 -0.007261 0.007172 -0.003004 0.009218 0.007643 19 O -0.000391 -0.006019 -0.000643 -0.000300 0.002364 -0.000054 20 O 0.000966 0.005245 0.000732 0.000336 -0.004430 -0.001161 7 8 9 10 11 12 1 H 0.004864 0.003997 -0.024009 -0.001469 0.000246 0.002917 2 C 0.141911 -0.053718 -0.041239 0.010222 0.012553 0.000675 3 H -0.027132 -0.027262 0.000945 0.006740 0.002212 -0.002720 4 H 0.001997 -0.001698 -0.000242 -0.000426 0.000143 0.000445 5 C -0.136833 0.012494 -0.016381 0.061104 0.003274 -0.034334 6 H -0.144133 -0.005376 0.024118 0.028751 -0.007974 -0.017625 7 C 6.061671 0.514013 0.092969 -0.227754 -0.071949 0.122690 8 H 0.514013 0.602207 -0.105515 -0.156637 -0.024420 0.037595 9 H 0.092969 -0.105515 0.819864 -0.037350 -0.007907 -0.093818 10 C -0.227754 -0.156637 -0.037350 6.297943 0.306062 -0.249915 11 H -0.071949 -0.024420 -0.007907 0.306062 0.579347 -0.092646 12 C 0.122690 0.037595 -0.093818 -0.249915 -0.092646 6.136238 13 H 0.009100 0.001898 -0.043865 -0.048161 0.003233 0.372528 14 H 0.011547 0.007093 0.008298 0.015664 0.002368 0.319655 15 H 0.015341 0.002442 -0.005660 -0.072902 -0.033253 0.503650 16 O 0.051374 0.007476 -0.002430 -0.028784 -0.014117 0.016379 17 O -0.066637 -0.026405 0.024832 0.041747 -0.013391 -0.006302 18 H 0.011030 0.002336 -0.001114 -0.005571 0.000986 -0.000234 19 O 0.108192 0.009839 0.028217 -0.372704 0.003747 0.049749 20 O 0.020434 0.001555 -0.046830 -0.066743 -0.005821 0.006242 13 14 15 16 17 18 1 H 0.001363 -0.000178 -0.000083 -0.005474 -0.005503 0.000219 2 C 0.007102 -0.002765 -0.001356 0.059827 -0.017047 -0.007261 3 H -0.000185 -0.001010 -0.000156 0.004807 0.020251 0.007172 4 H 0.000270 -0.000001 0.000071 -0.004052 0.001128 -0.003004 5 C -0.006383 0.013504 -0.005029 -0.299005 -0.076775 0.009218 6 H -0.002025 -0.047080 0.003704 0.000130 0.009700 0.007643 7 C 0.009100 0.011547 0.015341 0.051374 -0.066637 0.011030 8 H 0.001898 0.007093 0.002442 0.007476 -0.026405 0.002336 9 H -0.043865 0.008298 -0.005660 -0.002430 0.024832 -0.001114 10 C -0.048161 0.015664 -0.072902 -0.028784 0.041747 -0.005571 11 H 0.003233 0.002368 -0.033253 -0.014117 -0.013391 0.000986 12 C 0.372528 0.319655 0.503650 0.016379 -0.006302 -0.000234 13 H 0.407018 -0.027259 -0.001665 -0.000808 -0.000531 -0.000115 14 H -0.027259 0.384804 -0.017374 0.011462 0.001413 -0.000383 15 H -0.001665 -0.017374 0.433094 0.002577 0.000018 -0.000083 16 O -0.000808 0.011462 0.002577 8.875530 -0.171428 0.015099 17 O -0.000531 0.001413 0.000018 -0.171428 8.419294 0.134524 18 H -0.000115 -0.000383 -0.000083 0.015099 0.134524 0.711121 19 O 0.008772 -0.004333 0.009643 0.007274 -0.000634 0.000352 20 O 0.025774 -0.002237 0.002042 -0.001490 -0.000091 -0.000007 19 20 1 H -0.000391 0.000966 2 C -0.006019 0.005245 3 H -0.000643 0.000732 4 H -0.000300 0.000336 5 C 0.002364 -0.004430 6 H -0.000054 -0.001161 7 C 0.108192 0.020434 8 H 0.009839 0.001555 9 H 0.028217 -0.046830 10 C -0.372704 -0.066743 11 H 0.003747 -0.005821 12 C 0.049749 0.006242 13 H 0.008772 0.025774 14 H -0.004333 -0.002237 15 H 0.009643 0.002042 16 O 0.007274 -0.001490 17 O -0.000634 -0.000091 18 H 0.000352 -0.000007 19 O 8.710440 -0.275859 20 O -0.275859 8.723583 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001313 -0.002400 -0.000789 -0.001738 0.001441 0.000833 2 C -0.002400 0.018951 0.005670 0.005795 -0.012726 -0.010351 3 H -0.000789 0.005670 0.002671 0.002023 -0.004556 -0.001942 4 H -0.001738 0.005795 0.002023 0.005019 -0.005126 -0.004216 5 C 0.001441 -0.012726 -0.004556 -0.005126 0.018658 0.001765 6 H 0.000833 -0.010351 -0.001942 -0.004216 0.001765 0.007003 7 C 0.000828 0.014728 0.001351 0.000353 -0.010060 -0.004797 8 H 0.000113 -0.010640 -0.002947 -0.001557 0.006254 0.006002 9 H 0.000032 -0.013571 -0.002630 -0.001855 0.021395 0.011344 10 C 0.000368 0.002435 0.000368 0.000272 -0.010945 -0.001254 11 H -0.000106 -0.002490 -0.000223 -0.000157 0.001939 0.001569 12 C 0.000131 0.000945 -0.000033 0.000006 -0.004308 -0.004760 13 H 0.000125 0.001455 0.000144 0.000142 -0.004228 -0.003344 14 H -0.000097 -0.001342 -0.000099 -0.000054 0.004284 0.004247 15 H 0.000077 0.000974 0.000072 0.000063 -0.003410 -0.001797 16 O -0.000180 0.002941 0.000834 0.001147 -0.001282 -0.001015 17 O -0.000018 0.000669 0.000290 0.000163 -0.000457 -0.000748 18 H 0.000012 -0.000699 -0.000208 -0.000237 0.000469 0.000391 19 O -0.000175 -0.002253 -0.000447 -0.000129 0.003921 0.000660 20 O 0.000148 0.002032 0.000338 0.000100 -0.003916 -0.000299 7 8 9 10 11 12 1 H 0.000828 0.000113 0.000032 0.000368 -0.000106 0.000131 2 C 0.014728 -0.010640 -0.013571 0.002435 -0.002490 0.000945 3 H 0.001351 -0.002947 -0.002630 0.000368 -0.000223 -0.000033 4 H 0.000353 -0.001557 -0.001855 0.000272 -0.000157 0.000006 5 C -0.010060 0.006254 0.021395 -0.010945 0.001939 -0.004308 6 H -0.004797 0.006002 0.011344 -0.001254 0.001569 -0.004760 7 C 0.080456 -0.037696 -0.038545 0.019867 -0.012181 0.005403 8 H -0.037696 0.026311 0.014563 -0.002923 0.006281 -0.001202 9 H -0.038545 0.014563 0.016607 -0.009556 0.003824 0.000874 10 C 0.019867 -0.002923 -0.009556 -0.024067 -0.005342 0.010374 11 H -0.012181 0.006281 0.003824 -0.005342 0.010841 -0.003308 12 C 0.005403 -0.001202 0.000874 0.010374 -0.003308 0.007059 13 H 0.004040 -0.001342 -0.001548 0.004245 -0.002036 -0.000064 14 H -0.007713 0.000862 0.000890 0.000091 0.003991 0.001185 15 H 0.005365 -0.001215 -0.001122 -0.004721 -0.005580 -0.000745 16 O 0.000352 -0.001857 -0.001708 -0.000030 -0.000328 0.000499 17 O 0.001457 -0.000659 -0.000456 0.000025 -0.000508 0.000098 18 H -0.000121 0.000253 0.000142 0.000096 0.000129 -0.000004 19 O -0.025463 0.015771 0.007131 -0.022977 0.004241 0.000720 20 O 0.013740 -0.013238 -0.005607 0.031759 0.001306 -0.006627 13 14 15 16 17 18 1 H 0.000125 -0.000097 0.000077 -0.000180 -0.000018 0.000012 2 C 0.001455 -0.001342 0.000974 0.002941 0.000669 -0.000699 3 H 0.000144 -0.000099 0.000072 0.000834 0.000290 -0.000208 4 H 0.000142 -0.000054 0.000063 0.001147 0.000163 -0.000237 5 C -0.004228 0.004284 -0.003410 -0.001282 -0.000457 0.000469 6 H -0.003344 0.004247 -0.001797 -0.001015 -0.000748 0.000391 7 C 0.004040 -0.007713 0.005365 0.000352 0.001457 -0.000121 8 H -0.001342 0.000862 -0.001215 -0.001857 -0.000659 0.000253 9 H -0.001548 0.000890 -0.001122 -0.001708 -0.000456 0.000142 10 C 0.004245 0.000091 -0.004721 -0.000030 0.000025 0.000096 11 H -0.002036 0.003991 -0.005580 -0.000328 -0.000508 0.000129 12 C -0.000064 0.001185 -0.000745 0.000499 0.000098 -0.000004 13 H 0.001906 -0.001176 0.003485 0.000242 0.000092 -0.000016 14 H -0.001176 0.002721 -0.008708 -0.000162 -0.000117 -0.000012 15 H 0.003485 -0.008708 0.015933 0.000116 0.000116 -0.000004 16 O 0.000242 -0.000162 0.000116 0.000926 0.000423 -0.000446 17 O 0.000092 -0.000117 0.000116 0.000423 -0.000406 0.000143 18 H -0.000016 -0.000012 -0.000004 -0.000446 0.000143 0.000073 19 O 0.003092 -0.002814 0.009231 -0.000446 -0.000250 0.000023 20 O -0.007789 0.003649 -0.010234 0.000248 0.000092 -0.000013 19 20 1 H -0.000175 0.000148 2 C -0.002253 0.002032 3 H -0.000447 0.000338 4 H -0.000129 0.000100 5 C 0.003921 -0.003916 6 H 0.000660 -0.000299 7 C -0.025463 0.013740 8 H 0.015771 -0.013238 9 H 0.007131 -0.005607 10 C -0.022977 0.031759 11 H 0.004241 0.001306 12 C 0.000720 -0.006627 13 H 0.003092 -0.007789 14 H -0.002814 0.003649 15 H 0.009231 -0.010234 16 O -0.000446 0.000248 17 O -0.000250 0.000092 18 H 0.000023 -0.000013 19 O 0.478505 -0.168995 20 O -0.168995 0.861588 Mulliken charges and spin densities: 1 2 1 H 0.219511 -0.000082 2 C -1.297680 0.000123 3 H 0.284231 -0.000113 4 H 0.229684 0.000013 5 C 0.835139 -0.000888 6 H 0.358886 -0.000708 7 C -0.492694 0.011365 8 H 0.198087 0.001133 9 H 0.427118 0.000205 10 C 0.500181 -0.011914 11 H 0.357307 0.001861 12 C -1.071169 0.006242 13 H 0.293937 -0.002578 14 H 0.326813 -0.000374 15 H 0.164979 -0.002104 16 O -0.524346 0.000273 17 O -0.268163 -0.000051 18 H 0.118072 -0.000030 19 O -0.277653 0.299345 20 O -0.382241 0.698281 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.564254 -0.000058 5 C 1.194024 -0.001596 7 C 0.132511 0.012704 10 C 0.857488 -0.010053 12 C -0.285440 0.001186 16 O -0.524346 0.000273 17 O -0.150090 -0.000081 19 O -0.277653 0.299345 20 O -0.382241 0.698281 APT charges: 1 1 H 0.010805 2 C -0.024383 3 H 0.005547 4 H -0.014689 5 C 0.477678 6 H -0.029189 7 C -0.052103 8 H -0.000740 9 H 0.014475 10 C 0.425919 11 H -0.008510 12 C -0.028678 13 H 0.013488 14 H 0.023880 15 H 0.002237 16 O -0.338593 17 O -0.298440 18 H 0.251744 19 O -0.303139 20 O -0.127308 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.022720 5 C 0.448489 7 C -0.038368 10 C 0.417409 12 C 0.010926 16 O -0.338593 17 O -0.046696 19 O -0.303139 20 O -0.127308 Electronic spatial extent (au): = 1465.7381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4739 Y= 0.3685 Z= 1.2047 Tot= 3.6953 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.5952 YY= -55.0854 ZZ= -54.0902 XY= 4.1912 XZ= -5.1669 YZ= 0.8211 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3383 YY= 0.1715 ZZ= 1.1667 XY= 4.1912 XZ= -5.1669 YZ= 0.8211 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 53.4850 YYY= -3.3008 ZZZ= -5.6403 XYY= -0.9067 XXY= -15.4698 XXZ= -2.9346 XZZ= 3.7661 YZZ= -1.0918 YYZ= -1.5772 XYZ= 3.2013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1165.7692 YYYY= -340.9674 ZZZZ= -264.7035 XXXY= -23.3739 XXXZ= -60.1995 YYYX= -16.1816 YYYZ= 5.8505 ZZZX= -0.0893 ZZZY= 2.4954 XXYY= -255.2559 XXZZ= -236.5434 YYZZ= -102.0481 XXYZ= 16.9314 YYXZ= -3.7347 ZZXY= -8.4859 N-N= 5.004583128805D+02 E-N=-2.167947547814D+03 KE= 4.950180081866D+02 Exact polarizability: 91.693 -2.248 78.782 -1.980 0.886 75.580 Approx polarizability: 86.948 -6.261 87.417 -2.070 3.477 86.991 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.05340 0.01906 0.01781 2 C(13) 0.00052 0.58406 0.20841 0.19482 3 H(1) -0.00001 -0.04232 -0.01510 -0.01412 4 H(1) 0.00009 0.38674 0.13800 0.12900 5 C(13) -0.00105 -1.17569 -0.41952 -0.39217 6 H(1) 0.00002 0.06977 0.02489 0.02327 7 C(13) 0.00403 4.53373 1.61775 1.51229 8 H(1) -0.00025 -1.11434 -0.39762 -0.37170 9 H(1) -0.00013 -0.58886 -0.21012 -0.19642 10 C(13) -0.01009 -11.34722 -4.04897 -3.78503 11 H(1) -0.00033 -1.46581 -0.52304 -0.48894 12 C(13) 0.00379 4.26387 1.52146 1.42227 13 H(1) 0.00000 -0.01208 -0.00431 -0.00403 14 H(1) -0.00047 -2.12115 -0.75688 -0.70754 15 H(1) -0.00028 -1.26554 -0.45158 -0.42214 16 O(17) 0.00000 -0.00147 -0.00052 -0.00049 17 O(17) -0.00001 0.00703 0.00251 0.00235 18 H(1) 0.00000 0.00058 0.00021 0.00019 19 O(17) 0.04090 -24.79384 -8.84706 -8.27034 20 O(17) 0.04007 -24.28830 -8.66667 -8.10170 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001512 -0.000491 -0.001021 2 Atom 0.002473 -0.001117 -0.001356 3 Atom 0.001904 -0.000919 -0.000986 4 Atom 0.001192 -0.000642 -0.000549 5 Atom 0.003822 -0.001992 -0.001830 6 Atom 0.002020 -0.001735 -0.000285 7 Atom 0.008143 0.007039 -0.015182 8 Atom 0.009370 -0.005141 -0.004229 9 Atom 0.010434 -0.003976 -0.006458 10 Atom 0.008801 -0.005552 -0.003249 11 Atom 0.006448 0.001373 -0.007821 12 Atom -0.009628 -0.011147 0.020774 13 Atom -0.004432 -0.005132 0.009564 14 Atom 0.000124 -0.001812 0.001688 15 Atom -0.005318 0.001431 0.003887 16 Atom 0.001315 0.000095 -0.001410 17 Atom 0.002167 -0.000755 -0.001413 18 Atom 0.001317 -0.000577 -0.000741 19 Atom -0.022615 -0.069342 0.091958 20 Atom -0.088280 -0.087024 0.175304 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001165 0.000671 0.000324 2 Atom 0.000997 0.000398 0.000070 3 Atom 0.000613 -0.000183 -0.000037 4 Atom 0.000247 0.000478 0.000041 5 Atom -0.000210 0.001499 -0.000047 6 Atom -0.000060 0.002338 -0.000087 7 Atom 0.013806 0.005403 0.003558 8 Atom 0.002704 -0.003625 -0.000880 9 Atom 0.005927 0.005873 0.003355 10 Atom -0.006964 0.009572 -0.003844 11 Atom -0.011582 0.002129 -0.003064 12 Atom -0.004478 0.001716 -0.003897 13 Atom -0.002076 0.006688 -0.002331 14 Atom -0.002646 0.003692 -0.002639 15 Atom -0.000913 0.001161 -0.008280 16 Atom -0.001487 0.000900 -0.000518 17 Atom -0.001142 -0.000317 0.000223 18 Atom -0.000577 -0.000175 0.000059 19 Atom 0.784069 -0.819204 -0.872783 20 Atom 1.428683 -1.516910 -1.540903 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0012 -0.637 -0.227 -0.212 -0.1680 -0.1689 0.9712 1 H(1) Bbb -0.0010 -0.547 -0.195 -0.182 -0.4335 0.8975 0.0811 Bcc 0.0022 1.183 0.422 0.395 0.8853 0.4074 0.2240 Baa -0.0014 -0.190 -0.068 -0.064 -0.2236 0.5531 0.8025 2 C(13) Bbb -0.0014 -0.181 -0.065 -0.060 -0.1460 0.7951 -0.5887 Bcc 0.0028 0.372 0.133 0.124 0.9637 0.2488 0.0971 Baa -0.0010 -0.558 -0.199 -0.186 -0.2046 0.9787 -0.0187 3 H(1) Bbb -0.0010 -0.532 -0.190 -0.177 0.0565 0.0308 0.9979 Bcc 0.0020 1.090 0.389 0.364 0.9772 0.2031 -0.0616 Baa -0.0007 -0.371 -0.132 -0.124 -0.2587 0.7130 0.6517 4 H(1) Bbb -0.0007 -0.347 -0.124 -0.116 -0.0937 -0.6900 0.7177 Bcc 0.0013 0.718 0.256 0.240 0.9614 0.1246 0.2453 Baa -0.0022 -0.296 -0.105 -0.099 -0.2422 -0.0269 0.9698 5 C(13) Bbb -0.0020 -0.268 -0.096 -0.089 0.0271 0.9990 0.0345 Bcc 0.0042 0.564 0.201 0.188 0.9698 -0.0347 0.2413 Baa -0.0018 -0.950 -0.339 -0.317 -0.3671 0.6984 0.6145 6 H(1) Bbb -0.0017 -0.905 -0.323 -0.302 0.3803 0.7155 -0.5860 Bcc 0.0035 1.854 0.662 0.619 0.8489 -0.0186 0.5282 Baa -0.0164 -2.199 -0.785 -0.734 -0.1976 -0.0324 0.9798 7 C(13) Bbb -0.0061 -0.818 -0.292 -0.273 -0.6699 0.7342 -0.1108 Bcc 0.0225 3.017 1.077 1.006 0.7157 0.6782 0.1667 Baa -0.0057 -3.048 -1.088 -1.017 -0.0831 0.9329 0.3504 8 H(1) Bbb -0.0051 -2.705 -0.965 -0.902 0.2861 -0.3144 0.9051 Bcc 0.0108 5.753 2.053 1.919 0.9546 0.1754 -0.2408 Baa -0.0090 -4.799 -1.712 -1.601 -0.1369 -0.4337 0.8906 9 H(1) Bbb -0.0057 -3.026 -1.080 -1.009 -0.4316 0.8353 0.3405 Bcc 0.0147 7.825 2.792 2.610 0.8916 0.3378 0.3015 Baa -0.0085 -1.145 -0.409 -0.382 -0.4843 -0.0031 0.8749 10 C(13) Bbb -0.0084 -1.123 -0.401 -0.375 0.2907 0.9426 0.1643 Bcc 0.0169 2.268 0.809 0.757 0.8252 -0.3339 0.4556 Baa -0.0092 -4.914 -1.754 -1.639 0.3135 0.5642 0.7638 11 H(1) Bbb -0.0071 -3.782 -1.350 -1.262 -0.5604 -0.5395 0.6284 Bcc 0.0163 8.697 3.103 2.901 0.7666 -0.6250 0.1471 Baa -0.0150 -2.017 -0.720 -0.673 0.6268 0.7773 0.0546 12 C(13) Bbb -0.0064 -0.856 -0.305 -0.285 0.7757 -0.6159 -0.1374 Bcc 0.0214 2.873 1.025 0.958 0.0732 -0.1285 0.9890 Baa -0.0077 -4.083 -1.457 -1.362 0.8506 0.4517 -0.2693 13 H(1) Bbb -0.0051 -2.709 -0.967 -0.904 -0.3684 0.8772 0.3079 Bcc 0.0127 6.792 2.424 2.266 0.3753 -0.1627 0.9125 Baa -0.0037 -1.955 -0.697 -0.652 0.5539 0.8321 0.0282 14 H(1) Bbb -0.0027 -1.445 -0.516 -0.482 -0.5907 0.3690 0.7176 Bcc 0.0064 3.399 1.213 1.134 0.5867 -0.4141 0.6959 Baa -0.0057 -3.056 -1.090 -1.019 -0.2332 0.7227 0.6506 15 H(1) Bbb -0.0054 -2.899 -1.035 -0.967 0.9683 0.2340 0.0872 Bcc 0.0112 5.955 2.125 1.986 0.0892 -0.6503 0.7544 Baa -0.0017 0.122 0.044 0.041 -0.2566 0.0662 0.9643 16 O(17) Bbb -0.0009 0.065 0.023 0.022 0.5323 0.8424 0.0838 Bcc 0.0026 -0.187 -0.067 -0.062 0.8068 -0.5348 0.2514 Baa -0.0015 0.107 0.038 0.036 -0.0173 -0.3181 0.9479 17 O(17) Bbb -0.0011 0.081 0.029 0.027 0.3392 0.8900 0.3048 Bcc 0.0026 -0.188 -0.067 -0.063 0.9406 -0.3268 -0.0925 Baa -0.0008 -0.405 -0.145 -0.135 -0.0357 -0.4050 0.9136 18 H(1) Bbb -0.0007 -0.392 -0.140 -0.131 0.2795 0.8737 0.3982 Bcc 0.0015 0.797 0.284 0.266 0.9595 -0.2695 -0.0820 Baa -0.8715 63.063 22.503 21.036 -0.2230 0.8093 0.5435 19 O(17) Bbb -0.7828 56.641 20.211 18.893 0.7978 -0.1689 0.5787 Bcc 1.6543 -119.704 -42.713 -39.929 -0.5601 -0.5627 0.6080 Baa -1.5207 110.037 39.264 36.704 -0.5372 0.8052 0.2511 20 O(17) Bbb -1.4769 106.866 38.132 35.647 0.6311 0.1862 0.7530 Bcc 2.9976 -216.903 -77.396 -72.351 -0.5596 -0.5630 0.6082 --------------------------------------------------------------------------------- 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 --- -7.4256 -3.5607 -0.0011 0.0008 0.0008 8.3517 Low frequencies --- 49.2203 74.6075 107.8604 Diagonal vibrational polarizability: 15.3201956 55.6843014 36.1435004 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 -- 49.1888 74.6001 107.8595 Red. masses -- 4.4158 4.4874 7.2509 Frc consts -- 0.0063 0.0147 0.0497 IR Inten -- 2.8157 0.7968 1.7571 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.07 -0.25 -0.16 -0.05 0.10 -0.23 0.07 -0.12 2 6 0.00 0.03 -0.09 -0.10 -0.01 0.05 -0.15 0.09 -0.08 3 1 0.08 -0.11 -0.08 -0.05 0.08 0.06 -0.19 0.06 -0.09 4 1 -0.04 0.09 -0.01 -0.11 0.00 0.08 -0.11 0.21 -0.10 5 6 -0.03 0.08 -0.03 -0.06 -0.08 -0.06 -0.05 0.02 0.01 6 1 -0.09 0.20 -0.04 -0.15 -0.10 -0.08 0.00 0.04 0.01 7 6 0.01 0.03 -0.11 -0.01 -0.14 -0.16 -0.07 -0.08 0.04 8 1 0.05 0.04 -0.10 0.05 -0.31 -0.17 -0.11 -0.06 0.04 9 1 -0.04 0.01 -0.13 0.02 -0.06 -0.32 -0.12 -0.11 0.06 10 6 0.02 0.00 -0.16 -0.10 -0.04 -0.02 -0.03 -0.12 0.03 11 1 -0.02 0.06 -0.30 -0.22 -0.10 0.01 -0.05 -0.08 -0.06 12 6 0.15 -0.18 -0.16 -0.02 0.08 0.03 0.04 -0.24 0.03 13 1 0.23 -0.24 0.01 0.19 0.16 0.03 -0.06 -0.30 0.07 14 1 0.18 -0.30 -0.30 -0.05 -0.05 -0.03 0.11 -0.16 0.00 15 1 0.12 -0.15 -0.19 -0.15 0.23 0.12 0.14 -0.35 0.01 16 8 -0.05 0.05 0.14 0.04 -0.04 -0.03 0.05 0.05 0.03 17 8 0.00 -0.12 0.17 0.35 0.04 0.01 -0.07 -0.01 0.02 18 1 0.00 -0.13 0.20 0.36 0.13 0.22 -0.07 0.10 -0.08 19 8 -0.04 0.11 -0.03 -0.14 0.04 0.06 -0.10 -0.08 0.15 20 8 -0.05 0.02 0.20 -0.02 0.10 0.08 0.36 0.32 -0.19 4 5 6 A A A Frequencies -- 152.2123 171.3768 223.6499 Red. masses -- 2.6779 4.3866 1.0542 Frc consts -- 0.0366 0.0759 0.0311 IR Inten -- 0.9456 6.3191 15.0959 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.02 0.13 -0.32 0.09 -0.12 0.18 -0.05 0.46 2 6 -0.02 0.04 0.20 -0.11 0.13 -0.01 -0.01 0.01 -0.01 3 1 0.19 0.06 0.24 -0.09 0.09 -0.01 -0.38 0.36 -0.08 4 1 -0.13 0.07 0.38 -0.10 0.37 0.03 0.16 -0.27 -0.39 5 6 -0.04 0.00 0.00 0.07 -0.04 0.02 0.00 0.00 0.00 6 1 -0.18 -0.05 -0.03 0.08 -0.06 0.03 0.01 0.01 0.01 7 6 0.04 -0.04 -0.15 0.06 -0.16 0.01 0.00 0.00 0.00 8 1 0.13 -0.16 -0.14 0.08 -0.21 0.01 0.01 -0.01 0.00 9 1 0.02 0.00 -0.28 0.07 -0.12 -0.05 0.00 0.00 -0.02 10 6 0.04 -0.01 -0.05 -0.04 -0.06 0.00 0.00 0.00 -0.01 11 1 -0.01 -0.05 -0.01 -0.12 -0.11 0.04 0.00 0.00 -0.01 12 6 0.15 0.09 0.01 -0.19 0.03 -0.03 0.02 0.00 0.00 13 1 0.42 0.17 0.05 -0.15 0.07 -0.09 0.19 0.03 0.07 14 1 0.13 -0.10 -0.09 -0.26 -0.02 0.06 -0.01 -0.16 -0.06 15 1 -0.01 0.28 0.12 -0.25 0.10 -0.07 -0.09 0.13 0.01 16 8 0.00 0.02 -0.01 0.28 0.04 0.03 0.00 0.00 0.02 17 8 -0.16 -0.02 -0.03 -0.11 -0.11 -0.01 -0.01 -0.03 0.02 18 1 -0.17 -0.02 -0.15 -0.12 0.19 -0.33 -0.01 0.34 -0.06 19 8 -0.02 -0.06 0.03 0.07 0.13 -0.10 0.01 0.00 -0.01 20 8 0.04 -0.01 -0.01 -0.01 0.00 0.11 0.00 0.00 -0.01 7 8 9 A A A Frequencies -- 234.4938 253.7588 274.7056 Red. masses -- 1.1730 1.2773 2.9465 Frc consts -- 0.0380 0.0485 0.1310 IR Inten -- 8.5909 79.2404 15.1976 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.01 -0.21 0.04 -0.01 0.23 -0.04 0.02 0.22 2 6 -0.02 -0.01 -0.05 -0.03 0.03 -0.01 0.00 0.08 0.06 3 1 0.03 -0.15 -0.05 -0.20 0.18 -0.03 -0.05 0.22 0.05 4 1 -0.03 0.10 0.01 0.06 -0.09 -0.19 0.04 0.05 -0.01 5 6 0.00 0.00 0.02 0.00 0.01 0.00 0.07 -0.02 -0.01 6 1 0.03 0.00 0.03 -0.02 0.02 0.00 0.09 -0.08 -0.01 7 6 -0.01 0.00 0.05 0.01 -0.04 -0.03 0.01 0.05 0.06 8 1 -0.03 0.04 0.05 0.04 -0.10 -0.03 -0.04 0.15 0.06 9 1 -0.02 -0.02 0.09 -0.01 -0.02 -0.10 0.08 0.05 0.17 10 6 0.00 -0.01 0.02 0.01 -0.03 -0.01 -0.04 0.08 0.01 11 1 0.00 -0.01 0.02 0.00 -0.05 0.02 -0.05 0.11 -0.06 12 6 -0.01 -0.02 0.02 -0.03 0.01 -0.01 0.07 -0.05 0.02 13 1 0.48 0.06 0.22 -0.10 0.02 -0.08 0.13 -0.10 0.15 14 1 -0.14 -0.51 -0.14 -0.03 0.09 0.05 0.13 -0.11 -0.11 15 1 -0.35 0.37 -0.01 0.01 -0.02 -0.01 0.07 -0.05 0.03 16 8 -0.01 0.00 0.00 -0.03 0.01 0.01 0.14 0.01 -0.01 17 8 0.01 0.05 -0.01 -0.02 0.07 -0.01 0.04 -0.13 -0.02 18 1 0.01 -0.19 0.05 -0.02 -0.85 0.17 0.04 -0.75 0.03 19 8 0.04 0.01 -0.02 0.03 0.01 -0.02 -0.11 0.01 0.04 20 8 0.01 -0.01 -0.02 0.05 -0.01 0.05 -0.17 0.03 -0.14 10 11 12 A A A Frequencies -- 300.2515 328.4826 381.5702 Red. masses -- 3.9812 3.0538 3.0504 Frc consts -- 0.2115 0.1941 0.2617 IR Inten -- 4.4043 1.4209 2.8601 Atom AN X Y Z X Y Z X Y Z 1 1 0.47 -0.02 -0.04 -0.22 -0.08 -0.16 0.00 0.03 0.02 2 6 0.21 -0.12 -0.03 -0.14 -0.07 -0.08 0.02 0.04 0.01 3 1 0.19 -0.21 -0.03 -0.28 -0.17 -0.11 0.08 0.07 0.03 4 1 0.19 -0.34 -0.06 -0.04 0.12 -0.17 -0.02 0.02 0.07 5 6 0.06 0.03 0.04 -0.01 -0.11 0.11 -0.01 0.04 -0.05 6 1 0.01 0.13 0.03 0.04 -0.07 0.12 -0.05 0.06 -0.05 7 6 0.06 -0.10 -0.08 0.03 -0.08 0.05 0.04 -0.07 -0.09 8 1 0.14 -0.29 -0.08 0.12 -0.02 0.08 0.06 -0.46 -0.13 9 1 0.06 -0.02 -0.28 0.04 -0.08 0.07 0.06 0.07 -0.43 10 6 -0.06 -0.04 -0.01 -0.01 -0.01 -0.04 -0.02 0.02 0.16 11 1 -0.15 -0.07 -0.03 -0.08 -0.02 -0.07 -0.08 -0.01 0.17 12 6 -0.07 -0.07 -0.02 0.20 0.06 0.02 0.01 -0.15 0.16 13 1 -0.03 -0.07 0.02 0.09 0.06 -0.05 -0.09 -0.29 0.35 14 1 -0.10 -0.13 -0.03 0.39 0.33 -0.07 0.10 -0.14 0.05 15 1 -0.11 -0.03 -0.06 0.37 -0.12 0.28 0.12 -0.28 0.08 16 8 0.14 0.08 0.09 0.03 -0.09 0.06 -0.09 0.01 -0.03 17 8 -0.09 0.21 0.03 -0.04 0.14 0.02 0.00 -0.01 -0.01 18 1 -0.10 0.05 -0.11 -0.04 0.07 -0.02 0.00 0.07 0.04 19 8 -0.14 -0.03 0.05 0.01 0.08 -0.07 0.15 0.14 -0.04 20 8 -0.09 0.03 -0.05 -0.08 0.02 -0.06 -0.08 0.01 -0.08 13 14 15 A A A Frequencies -- 442.0105 509.5239 611.4762 Red. masses -- 2.6301 3.5352 2.6498 Frc consts -- 0.3028 0.5408 0.5837 IR Inten -- 8.5423 10.0171 1.7419 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 0.02 0.07 -0.05 0.11 0.05 0.26 0.14 -0.19 2 6 0.07 -0.06 0.04 0.16 0.20 0.00 -0.02 -0.02 0.02 3 1 0.19 -0.06 0.06 0.21 0.34 0.01 -0.24 -0.38 -0.03 4 1 -0.03 -0.33 0.12 0.16 0.37 0.05 0.06 -0.11 -0.15 5 6 -0.07 0.05 -0.06 0.17 0.05 0.01 -0.06 0.12 0.22 6 1 -0.05 0.04 -0.06 0.30 0.11 0.03 0.05 -0.09 0.24 7 6 -0.17 -0.04 0.05 0.05 -0.13 0.10 0.04 -0.04 0.09 8 1 -0.32 0.17 0.05 0.03 -0.02 0.11 0.38 -0.32 0.12 9 1 -0.27 -0.17 0.26 -0.09 -0.21 0.14 -0.13 0.04 -0.32 10 6 -0.10 -0.13 -0.01 -0.03 -0.17 -0.05 0.04 -0.05 -0.02 11 1 -0.11 -0.13 0.00 -0.17 -0.20 -0.10 0.00 -0.04 -0.07 12 6 0.06 0.02 0.08 0.01 0.01 -0.02 0.02 0.01 -0.05 13 1 0.15 0.09 0.01 0.12 0.15 -0.19 0.04 0.07 -0.15 14 1 0.21 0.15 -0.04 0.04 0.10 0.00 -0.01 0.05 0.02 15 1 0.10 -0.01 0.39 -0.04 0.08 0.22 -0.01 0.05 0.00 16 8 0.07 0.11 -0.01 -0.18 -0.07 -0.02 -0.04 0.12 -0.09 17 8 0.02 -0.04 0.00 -0.01 0.00 0.01 0.05 -0.11 -0.09 18 1 0.02 -0.10 -0.02 0.00 0.14 0.11 0.05 -0.05 0.01 19 8 0.03 0.06 -0.14 -0.08 0.01 -0.04 -0.02 0.01 0.02 20 8 0.04 0.00 0.02 -0.04 0.03 -0.01 -0.03 0.01 -0.01 16 17 18 A A A Frequencies -- 637.0295 818.8066 843.8863 Red. masses -- 3.1182 3.3399 4.2301 Frc consts -- 0.7455 1.3193 1.7749 IR Inten -- 1.8433 3.0040 10.8320 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.05 -0.05 -0.04 0.00 -0.08 -0.30 -0.29 0.17 2 6 0.04 0.04 0.00 -0.01 -0.02 0.03 -0.11 -0.16 -0.01 3 1 -0.04 -0.01 -0.02 -0.21 -0.14 -0.02 0.08 0.10 0.04 4 1 0.10 0.15 -0.06 0.10 0.10 -0.12 -0.22 -0.16 0.17 5 6 0.05 0.00 0.09 0.01 0.02 0.04 0.09 -0.07 -0.13 6 1 0.12 -0.03 0.10 -0.17 -0.06 0.00 0.22 -0.05 -0.10 7 6 0.01 0.08 0.01 0.08 0.13 -0.11 0.22 -0.09 0.10 8 1 0.21 -0.22 0.02 0.07 0.35 -0.09 0.20 0.05 0.11 9 1 0.18 0.26 -0.28 -0.01 0.01 0.10 0.43 -0.05 0.25 10 6 -0.20 0.14 -0.01 0.18 -0.11 0.00 0.02 0.03 0.01 11 1 -0.02 0.12 0.16 0.17 -0.07 -0.07 -0.04 -0.02 0.07 12 6 -0.03 0.00 0.06 0.00 -0.08 0.22 -0.01 0.01 0.01 13 1 0.03 -0.17 0.41 -0.10 0.03 -0.04 -0.01 -0.06 0.13 14 1 0.24 -0.01 -0.33 -0.25 -0.08 0.61 0.03 -0.02 -0.07 15 1 0.13 -0.18 0.20 -0.13 0.06 0.09 0.03 -0.04 -0.02 16 8 0.00 -0.04 0.00 0.01 -0.02 0.00 -0.10 0.28 -0.10 17 8 0.01 -0.01 -0.02 0.00 0.00 -0.01 -0.02 0.00 0.10 18 1 0.01 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.02 0.16 19 8 -0.10 -0.09 -0.17 -0.15 0.01 -0.17 -0.08 -0.03 -0.06 20 8 0.13 -0.05 0.07 -0.01 0.04 0.02 0.01 0.00 0.01 19 20 21 A A A Frequencies -- 896.5057 923.8514 955.5338 Red. masses -- 1.5792 1.9370 2.2290 Frc consts -- 0.7478 0.9741 1.1991 IR Inten -- 4.9951 4.1636 11.7437 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.15 -0.16 0.25 0.17 -0.02 0.16 0.06 0.12 2 6 0.02 0.04 0.04 -0.02 0.06 -0.02 -0.09 0.02 -0.06 3 1 -0.23 -0.24 -0.02 0.11 -0.03 0.01 0.29 0.12 0.03 4 1 0.15 0.08 -0.18 -0.10 -0.21 0.05 -0.33 -0.40 0.22 5 6 -0.01 -0.01 0.04 -0.06 0.03 0.00 -0.06 0.08 -0.03 6 1 -0.26 -0.11 -0.01 -0.08 0.08 0.00 0.01 0.35 -0.01 7 6 0.10 -0.04 -0.10 0.01 -0.13 0.03 0.13 0.01 0.04 8 1 -0.05 0.49 -0.07 -0.09 0.03 0.03 0.24 0.13 0.08 9 1 0.08 -0.23 0.39 -0.01 -0.20 0.21 0.26 0.05 0.11 10 6 -0.08 0.01 -0.06 0.10 0.05 0.09 -0.04 0.00 -0.07 11 1 -0.27 -0.12 0.05 0.03 -0.08 0.31 -0.03 0.05 -0.17 12 6 -0.04 0.02 0.03 0.06 0.09 -0.04 -0.04 -0.05 0.05 13 1 -0.06 -0.09 0.22 -0.18 -0.18 0.30 0.07 0.06 -0.07 14 1 0.05 -0.02 -0.13 -0.04 -0.18 -0.08 0.02 0.08 0.04 15 1 0.05 -0.09 0.03 0.17 -0.05 -0.57 -0.08 0.01 0.30 16 8 -0.03 0.03 -0.01 -0.01 -0.04 0.04 -0.01 -0.05 0.14 17 8 0.00 -0.01 -0.01 0.01 0.00 -0.05 0.02 -0.02 -0.14 18 1 0.00 0.01 0.03 0.01 0.01 -0.01 0.03 0.03 -0.02 19 8 0.05 0.00 0.06 -0.08 -0.01 -0.07 0.01 -0.01 0.02 20 8 0.00 -0.02 -0.01 0.00 0.01 0.02 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 981.9321 1034.0334 1054.2011 Red. masses -- 2.2632 1.7500 2.1195 Frc consts -- 1.2857 1.1025 1.3878 IR Inten -- 3.2911 1.9610 10.8434 Atom AN X Y Z X Y Z X Y Z 1 1 -0.51 -0.37 0.12 0.09 0.12 -0.16 -0.02 -0.03 0.05 2 6 0.03 -0.14 0.02 0.04 0.04 0.05 0.06 0.03 -0.04 3 1 -0.16 0.13 -0.01 -0.19 -0.18 -0.01 0.17 0.18 -0.02 4 1 0.13 0.34 -0.01 0.20 0.14 -0.18 0.03 0.08 0.03 5 6 0.09 0.04 0.04 -0.02 -0.10 -0.06 -0.03 -0.11 0.04 6 1 0.06 0.26 0.04 -0.34 -0.14 -0.11 0.11 -0.11 0.07 7 6 -0.04 0.02 -0.05 0.00 -0.04 0.04 -0.08 -0.07 0.01 8 1 -0.09 0.07 -0.05 -0.29 -0.23 -0.04 0.18 0.00 0.07 9 1 -0.28 -0.11 -0.03 0.42 0.14 0.08 -0.05 -0.05 -0.01 10 6 0.00 -0.03 0.02 0.00 0.04 0.08 -0.08 0.10 -0.13 11 1 -0.08 -0.13 0.15 0.20 0.18 -0.06 -0.14 0.15 -0.27 12 6 -0.01 0.04 -0.02 0.02 -0.05 -0.05 0.10 0.00 0.11 13 1 -0.04 -0.08 0.16 0.13 0.13 -0.30 -0.25 -0.04 -0.05 14 1 0.04 -0.05 -0.16 0.01 0.10 0.06 -0.27 -0.14 0.56 15 1 0.07 -0.06 -0.13 -0.07 0.07 0.16 -0.06 0.14 -0.37 16 8 -0.03 0.07 0.15 -0.04 0.07 0.10 -0.02 0.07 0.03 17 8 0.03 -0.03 -0.16 0.01 -0.01 -0.08 0.00 -0.01 -0.03 18 1 0.04 0.04 0.02 0.01 0.04 0.06 0.01 0.01 0.06 19 8 0.00 0.00 0.01 -0.02 0.00 -0.03 0.03 0.00 0.01 20 8 0.00 0.01 0.00 0.00 0.00 0.01 0.02 -0.03 -0.01 25 26 27 A A A Frequencies -- 1127.6255 1162.6980 1163.7604 Red. masses -- 2.3033 2.0409 2.1876 Frc consts -- 1.7255 1.6256 1.7456 IR Inten -- 15.3313 22.6822 13.2481 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.02 -0.04 0.26 0.22 -0.11 0.20 0.14 -0.04 2 6 -0.08 -0.06 0.08 -0.10 0.04 0.06 -0.05 0.05 0.00 3 1 -0.27 -0.28 0.03 -0.09 -0.38 0.06 0.08 -0.10 0.02 4 1 -0.03 -0.10 -0.03 -0.09 -0.33 -0.06 -0.08 -0.18 -0.01 5 6 0.13 0.19 -0.03 0.19 -0.05 -0.05 0.05 -0.10 -0.03 6 1 0.09 0.31 -0.03 0.46 -0.15 -0.01 0.21 -0.23 0.00 7 6 0.02 -0.05 -0.01 -0.08 -0.02 -0.02 0.01 0.17 -0.02 8 1 -0.36 -0.03 -0.08 -0.15 -0.10 -0.05 0.24 0.09 0.02 9 1 0.10 -0.03 0.07 -0.27 -0.07 -0.14 0.11 0.25 -0.12 10 6 -0.13 0.07 0.05 0.07 0.03 -0.09 -0.11 -0.16 0.09 11 1 -0.24 0.10 -0.10 0.16 0.10 -0.15 -0.35 -0.36 0.30 12 6 0.11 -0.04 -0.02 -0.05 0.02 0.05 0.08 0.02 -0.05 13 1 -0.08 0.08 -0.35 0.00 -0.06 0.23 -0.10 0.00 -0.15 14 1 -0.14 -0.02 0.34 0.03 0.00 -0.07 -0.07 -0.11 0.07 15 1 -0.10 0.18 -0.25 0.02 -0.07 0.11 0.04 0.05 -0.35 16 8 0.00 -0.07 -0.03 -0.04 0.02 0.06 -0.01 0.03 0.05 17 8 0.00 0.01 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 18 1 0.00 -0.01 -0.08 0.00 0.04 0.04 0.00 0.03 0.05 19 8 -0.01 0.00 -0.02 0.01 0.00 0.02 0.02 0.01 0.00 20 8 0.03 -0.04 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1195.9636 1233.6066 1282.0310 Red. masses -- 2.3173 4.0975 1.4476 Frc consts -- 1.9529 3.6739 1.4018 IR Inten -- 12.4478 8.3057 3.6360 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.00 0.17 -0.03 -0.02 0.01 0.03 -0.02 0.09 2 6 -0.03 0.02 -0.08 0.00 -0.01 0.01 -0.01 -0.01 -0.03 3 1 0.30 0.15 0.00 -0.05 -0.03 0.00 0.07 0.04 -0.01 4 1 -0.19 -0.15 0.16 0.00 0.01 0.01 -0.07 0.00 0.08 5 6 0.05 -0.07 0.19 0.02 0.04 0.01 0.03 0.01 0.09 6 1 0.30 -0.03 0.24 0.07 0.13 0.03 -0.06 0.14 0.08 7 6 -0.03 -0.03 -0.17 -0.02 -0.04 -0.01 -0.04 0.01 -0.02 8 1 -0.25 0.25 -0.18 -0.04 0.03 -0.01 -0.43 -0.15 -0.12 9 1 -0.01 -0.14 0.18 0.30 0.08 0.07 0.61 0.28 0.09 10 6 0.00 0.08 0.12 -0.10 -0.04 -0.09 0.00 -0.11 -0.04 11 1 0.08 0.08 0.19 0.67 0.00 0.41 0.15 0.06 -0.28 12 6 0.00 -0.08 -0.06 0.04 0.00 0.02 -0.01 0.07 0.03 13 1 0.17 0.13 -0.32 -0.10 -0.02 -0.03 -0.10 -0.07 0.21 14 1 0.06 0.15 0.01 -0.05 -0.07 0.09 -0.04 -0.15 -0.08 15 1 -0.11 0.05 0.20 -0.02 0.05 -0.10 0.12 -0.08 -0.12 16 8 -0.02 0.04 -0.03 0.00 -0.01 -0.01 0.00 0.01 -0.03 17 8 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 18 1 0.00 0.01 0.10 0.00 0.00 -0.01 0.00 0.00 0.04 19 8 -0.01 0.00 -0.02 0.17 -0.23 -0.07 -0.01 0.04 0.03 20 8 0.00 0.00 0.01 -0.16 0.26 0.09 0.01 -0.03 -0.02 31 32 33 A A A Frequencies -- 1318.4155 1373.7013 1382.3744 Red. masses -- 1.3383 1.2691 1.3636 Frc consts -- 1.3706 1.4110 1.5353 IR Inten -- 1.1452 3.3339 5.4618 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.03 -0.13 0.15 0.10 -0.10 0.02 0.01 0.05 2 6 0.02 -0.01 0.06 -0.02 -0.01 0.04 -0.02 0.01 0.00 3 1 -0.14 -0.04 0.02 0.04 0.04 0.05 0.06 -0.07 0.01 4 1 0.13 0.11 -0.10 0.11 0.11 -0.12 -0.02 -0.06 -0.02 5 6 -0.07 0.02 -0.05 -0.03 -0.09 0.01 0.10 -0.03 0.01 6 1 0.61 0.22 0.07 0.10 0.71 0.04 -0.48 0.33 -0.09 7 6 -0.08 -0.05 -0.05 0.01 0.03 0.02 -0.06 -0.01 0.01 8 1 0.42 0.22 0.07 -0.16 -0.13 -0.03 0.28 0.06 0.08 9 1 0.37 0.08 0.15 -0.02 0.03 -0.02 -0.03 0.01 -0.02 10 6 0.01 -0.02 0.02 0.05 0.03 -0.02 -0.03 0.00 -0.05 11 1 0.23 0.04 0.09 -0.39 -0.16 -0.01 0.40 -0.09 0.49 12 6 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.02 -0.02 -0.02 13 1 0.03 0.03 -0.04 0.04 -0.01 0.03 -0.04 -0.06 0.02 14 1 0.05 0.03 -0.06 0.02 0.07 0.02 -0.07 0.00 0.12 15 1 -0.02 0.00 -0.04 -0.03 0.01 0.01 -0.04 0.05 0.13 16 8 0.00 -0.01 0.00 0.03 0.00 -0.04 0.01 0.00 -0.03 17 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.00 0.00 18 1 0.00 -0.01 -0.04 -0.01 0.05 0.37 0.00 0.05 0.23 19 8 -0.02 0.04 0.02 0.01 -0.03 -0.01 -0.03 0.07 0.03 20 8 0.01 -0.03 -0.01 -0.01 0.02 0.01 0.02 -0.04 -0.02 34 35 36 A A A Frequencies -- 1389.8011 1400.1000 1411.9490 Red. masses -- 1.2428 1.1725 1.3984 Frc consts -- 1.4144 1.3541 1.6425 IR Inten -- 4.3997 60.4284 4.2999 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.03 0.01 0.09 0.05 -0.01 0.27 0.13 -0.16 2 6 0.02 0.00 0.00 -0.02 0.00 0.01 -0.05 -0.05 0.02 3 1 -0.05 0.00 -0.02 0.12 0.01 0.03 0.14 0.27 0.06 4 1 -0.02 0.01 0.05 0.05 0.03 -0.09 0.11 0.25 -0.12 5 6 -0.03 0.03 0.01 0.03 -0.07 0.02 -0.05 -0.01 -0.01 6 1 0.16 -0.16 0.04 -0.16 0.39 -0.01 0.24 0.00 0.04 7 6 -0.02 0.00 0.02 -0.01 0.01 0.00 0.10 0.02 0.00 8 1 -0.24 -0.12 -0.04 0.09 -0.01 0.02 -0.22 -0.05 -0.07 9 1 0.23 0.12 0.01 -0.08 -0.03 0.02 -0.26 -0.14 -0.03 10 6 0.05 0.05 -0.09 0.00 -0.01 0.02 -0.08 -0.04 0.02 11 1 -0.25 -0.37 0.47 0.01 0.05 -0.09 0.39 0.17 -0.01 12 6 0.01 -0.03 -0.05 0.00 0.00 0.01 0.04 0.03 -0.08 13 1 0.05 -0.12 0.16 0.00 0.03 -0.04 -0.10 -0.19 0.25 14 1 -0.14 0.08 0.28 0.04 -0.01 -0.06 -0.22 -0.06 0.25 15 1 -0.04 0.03 0.29 0.00 0.00 -0.07 0.03 0.04 0.25 16 8 -0.02 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 0.01 17 8 0.02 0.00 0.01 0.04 0.00 0.03 0.00 0.00 0.00 18 1 0.01 -0.07 -0.35 0.02 -0.17 -0.84 0.00 -0.01 -0.01 19 8 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.03 0.01 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 37 38 39 A A A Frequencies -- 1417.7449 1423.6237 1487.6979 Red. masses -- 1.4196 1.4184 1.0775 Frc consts -- 1.6811 1.6937 1.4050 IR Inten -- 25.5503 22.7684 1.9871 Atom AN X Y Z X Y Z X Y Z 1 1 0.47 0.16 -0.11 0.02 0.02 -0.04 0.08 -0.03 0.21 2 6 -0.09 -0.11 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 3 1 0.27 0.39 0.09 -0.02 0.04 0.00 0.04 -0.17 0.00 4 1 0.10 0.43 -0.12 0.01 0.03 0.01 0.02 0.16 0.01 5 6 0.06 0.07 0.00 -0.05 -0.02 0.00 -0.01 -0.01 -0.01 6 1 -0.17 -0.29 -0.05 0.17 -0.01 0.04 0.01 0.04 0.00 7 6 -0.06 -0.03 0.00 0.08 0.01 0.03 0.02 -0.06 0.04 8 1 0.13 0.03 0.05 -0.39 -0.07 -0.08 -0.18 0.55 0.06 9 1 0.16 0.07 0.02 -0.14 -0.03 -0.13 0.03 0.19 -0.56 10 6 0.04 0.03 -0.02 -0.02 0.00 -0.09 -0.01 0.00 0.01 11 1 -0.17 -0.09 0.05 0.27 -0.12 0.38 0.03 0.02 -0.01 12 6 -0.02 -0.02 0.04 0.00 -0.03 0.11 -0.02 0.00 -0.01 13 1 0.05 0.10 -0.14 -0.09 0.20 -0.39 0.29 0.07 0.07 14 1 0.10 0.02 -0.11 0.26 -0.06 -0.33 -0.08 0.08 0.15 15 1 -0.01 -0.02 -0.10 -0.09 0.04 -0.33 0.13 -0.17 -0.12 16 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.03 0.00 -0.01 -0.04 0.00 0.00 -0.02 19 8 0.00 -0.01 0.00 -0.02 0.04 0.02 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1496.0357 1498.5707 1508.0874 Red. masses -- 1.0450 1.0560 1.0490 Frc consts -- 1.3780 1.3972 1.4057 IR Inten -- 7.3636 4.6292 4.1208 Atom AN X Y Z X Y Z X Y Z 1 1 0.33 -0.03 0.53 -0.04 0.02 -0.13 -0.18 -0.08 0.10 2 6 0.00 0.00 -0.04 0.00 0.00 0.00 -0.02 0.02 0.01 3 1 -0.15 -0.38 -0.06 -0.03 0.13 0.00 0.38 -0.16 0.09 4 1 -0.09 0.46 0.27 -0.02 -0.09 0.01 0.18 -0.06 -0.35 5 6 -0.01 0.00 -0.02 0.01 0.00 0.01 -0.01 0.02 0.00 6 1 0.06 0.02 -0.02 -0.05 -0.04 0.00 0.00 -0.07 0.01 7 6 0.00 0.02 -0.01 0.01 0.02 -0.01 0.00 -0.02 0.01 8 1 0.07 -0.15 -0.01 0.00 -0.13 -0.02 -0.07 0.15 0.01 9 1 -0.04 -0.07 0.15 -0.01 -0.04 0.11 0.06 0.07 -0.15 10 6 0.00 -0.01 0.00 -0.03 -0.03 -0.01 0.02 -0.01 0.01 11 1 0.02 0.01 -0.02 0.10 0.02 -0.01 -0.03 0.00 -0.06 12 6 0.01 -0.01 0.00 -0.03 -0.04 0.00 0.03 -0.02 -0.01 13 1 -0.09 -0.08 0.07 0.39 -0.04 0.32 -0.35 -0.21 0.13 14 1 0.09 0.12 -0.03 0.16 0.60 0.19 0.21 0.19 -0.14 15 1 -0.14 0.15 -0.03 -0.14 0.09 -0.44 -0.33 0.38 0.05 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1511.2253 3057.3926 3063.9046 Red. masses -- 1.0611 1.0354 1.0371 Frc consts -- 1.4278 5.7027 5.7364 IR Inten -- 8.1787 13.1230 6.8905 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.11 0.27 0.20 -0.50 -0.15 0.00 -0.01 0.00 2 6 -0.03 0.02 0.00 0.03 0.03 -0.01 0.00 0.00 0.00 3 1 0.44 -0.31 0.09 -0.11 0.00 0.56 -0.01 0.00 0.04 4 1 0.21 0.04 -0.37 -0.49 0.11 -0.30 -0.01 0.00 -0.01 5 6 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 6 1 0.06 -0.05 0.01 -0.01 0.00 0.05 0.03 0.00 -0.19 7 6 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.03 -0.26 -0.03 0.01 0.01 -0.07 -0.01 0.00 0.06 9 1 -0.02 -0.09 0.24 -0.03 0.07 0.03 0.02 -0.03 -0.01 10 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.05 13 1 0.28 0.15 -0.06 0.00 -0.01 -0.01 -0.18 0.50 0.26 14 1 -0.12 -0.07 0.11 -0.01 0.01 -0.01 0.42 -0.20 0.27 15 1 0.22 -0.26 -0.09 0.01 0.01 0.00 -0.41 -0.37 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3070.6945 3073.6415 3113.5753 Red. masses -- 1.0697 1.0722 1.0922 Frc consts -- 5.9427 5.9681 6.2384 IR Inten -- 3.9095 15.6278 1.5802 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 2 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 3 1 0.03 0.00 -0.13 0.01 0.00 -0.05 -0.01 0.00 0.07 4 1 0.03 0.00 0.02 -0.07 0.02 -0.04 0.02 0.00 0.01 5 6 0.01 0.00 -0.05 0.01 0.00 -0.06 0.00 0.00 0.01 6 1 -0.11 -0.01 0.65 -0.12 -0.01 0.67 0.01 0.00 -0.09 7 6 0.01 -0.04 0.03 -0.01 0.05 -0.02 -0.02 0.02 0.05 8 1 0.11 0.05 -0.53 -0.08 -0.03 0.38 0.09 0.05 -0.46 9 1 -0.19 0.38 0.16 0.24 -0.50 -0.20 0.15 -0.31 -0.11 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 -0.03 11 1 0.01 -0.02 -0.01 -0.02 0.04 0.02 -0.26 0.64 0.32 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 13 1 -0.04 0.11 0.06 -0.02 0.06 0.03 0.05 -0.13 -0.07 14 1 0.07 -0.03 0.04 0.02 -0.01 0.01 0.07 -0.03 0.04 15 1 -0.09 -0.08 0.00 -0.05 -0.05 0.00 -0.06 -0.05 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3127.1774 3137.1785 3139.4580 Red. masses -- 1.0991 1.1019 1.1030 Frc consts -- 6.3329 6.3893 6.4054 IR Inten -- 4.9118 18.3738 19.9135 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.16 -0.04 -0.28 0.72 0.21 -0.05 0.12 0.02 2 6 -0.01 0.01 0.02 0.06 -0.06 -0.01 -0.03 0.00 -0.09 3 1 0.03 0.00 -0.17 -0.04 -0.02 0.23 -0.16 -0.01 0.73 4 1 0.00 0.00 0.01 -0.43 0.08 -0.27 0.52 -0.11 0.30 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 -0.01 0.00 0.08 -0.01 0.00 0.05 -0.03 0.00 0.14 7 6 0.03 -0.03 -0.06 0.01 -0.01 -0.01 0.01 -0.01 -0.01 8 1 -0.10 -0.06 0.52 -0.02 -0.01 0.10 -0.02 -0.01 0.11 9 1 -0.21 0.44 0.16 -0.05 0.11 0.04 -0.04 0.08 0.03 10 6 0.02 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.18 0.47 0.24 -0.02 0.05 0.03 -0.01 0.03 0.01 12 6 0.00 0.02 0.00 0.00 0.01 0.00 0.01 0.00 0.00 13 1 0.06 -0.17 -0.09 0.02 -0.05 -0.02 0.01 -0.02 -0.01 14 1 0.07 -0.03 0.05 0.01 0.00 0.01 -0.03 0.02 -0.02 15 1 -0.11 -0.09 0.00 -0.04 -0.03 0.00 -0.06 -0.05 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3145.5912 3149.9097 3839.4566 Red. masses -- 1.1022 1.1019 1.0685 Frc consts -- 6.4254 6.4418 9.2804 IR Inten -- 16.4200 13.6911 42.7563 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.03 0.01 -0.01 0.02 0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.03 -0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 -0.01 0.00 0.04 -0.01 -0.01 0.06 0.00 0.00 0.00 9 1 -0.02 0.03 0.01 -0.03 0.06 0.02 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 11 1 -0.03 0.07 0.04 -0.11 0.26 0.14 0.00 0.00 0.00 12 6 -0.08 -0.03 -0.03 0.03 -0.08 0.00 0.00 0.00 0.00 13 1 -0.06 0.12 0.06 -0.22 0.61 0.33 0.00 0.00 0.00 14 1 0.48 -0.25 0.32 -0.41 0.19 -0.28 0.00 0.00 0.00 15 1 0.55 0.50 -0.02 0.21 0.17 -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 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 1.00 -0.01 -0.03 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 -- 667.206692026.628792131.03034 X 0.99916 0.03533 -0.02093 Y -0.03636 0.99805 -0.05074 Z 0.01910 0.05146 0.99849 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12982 0.04274 0.04064 Rotational constants (GHZ): 2.70492 0.89051 0.84689 Zero-point vibrational energy 436421.2 (Joules/Mol) 104.30718 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.77 107.33 155.19 219.00 246.57 (Kelvin) 321.78 337.38 365.10 395.24 431.99 472.61 548.99 635.95 733.09 879.78 916.54 1178.08 1214.16 1289.87 1329.21 1374.80 1412.78 1487.74 1516.76 1622.40 1672.86 1674.39 1720.72 1774.88 1844.55 1896.90 1976.45 1988.93 1999.61 2014.43 2031.48 2039.82 2048.27 2140.46 2152.46 2156.11 2169.80 2174.31 4398.90 4408.27 4418.04 4422.28 4479.73 4499.31 4513.69 4516.97 4525.80 4532.01 5524.11 Zero-point correction= 0.166224 (Hartree/Particle) Thermal correction to Energy= 0.177108 Thermal correction to Enthalpy= 0.178052 Thermal correction to Gibbs Free Energy= 0.129020 Sum of electronic and zero-point Energies= -497.699769 Sum of electronic and thermal Energies= -497.688885 Sum of electronic and thermal Enthalpies= -497.687941 Sum of electronic and thermal Free Energies= -497.736973 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.137 38.253 103.197 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.445 Vibrational 109.359 32.291 31.760 Vibration 1 0.595 1.978 4.850 Vibration 2 0.599 1.966 4.028 Vibration 3 0.606 1.943 3.307 Vibration 4 0.619 1.900 2.644 Vibration 5 0.626 1.878 2.420 Vibration 6 0.649 1.805 1.929 Vibration 7 0.654 1.788 1.844 Vibration 8 0.665 1.756 1.704 Vibration 9 0.677 1.720 1.566 Vibration 10 0.693 1.673 1.416 Vibration 11 0.712 1.619 1.268 Vibration 12 0.751 1.509 1.033 Vibration 13 0.802 1.379 0.820 Vibration 14 0.865 1.229 0.635 Vibration 15 0.971 1.008 0.430 Q Log10(Q) Ln(Q) Total Bot 0.451947D-59 -59.344913 -136.646711 Total V=0 0.129625D+18 17.112688 39.403421 Vib (Bot) 0.602734D-73 -73.219874 -168.594990 Vib (Bot) 1 0.420297D+01 0.623557 1.435792 Vib (Bot) 2 0.276287D+01 0.441360 1.016269 Vib (Bot) 3 0.189973D+01 0.278692 0.641713 Vib (Bot) 4 0.133129D+01 0.124273 0.286148 Vib (Bot) 5 0.117539D+01 0.070183 0.161603 Vib (Bot) 6 0.883072D+00 -0.054004 -0.124348 Vib (Bot) 7 0.838265D+00 -0.076619 -0.176421 Vib (Bot) 8 0.767745D+00 -0.114783 -0.264298 Vib (Bot) 9 0.701823D+00 -0.153772 -0.354074 Vib (Bot) 10 0.633302D+00 -0.198389 -0.456808 Vib (Bot) 11 0.569346D+00 -0.244623 -0.563266 Vib (Bot) 12 0.473325D+00 -0.324840 -0.747972 Vib (Bot) 13 0.390475D+00 -0.408406 -0.940390 Vib (Bot) 14 0.319826D+00 -0.495087 -1.139979 Vib (Bot) 15 0.241309D+00 -0.617427 -1.421677 Vib (V=0) 0.172873D+04 3.237727 7.455141 Vib (V=0) 1 0.473261D+01 0.675101 1.554477 Vib (V=0) 2 0.330774D+01 0.519532 1.196267 Vib (V=0) 3 0.246443D+01 0.391716 0.901960 Vib (V=0) 4 0.192209D+01 0.283773 0.653412 Vib (V=0) 5 0.177732D+01 0.249766 0.575107 Vib (V=0) 6 0.151480D+01 0.180355 0.415283 Vib (V=0) 7 0.147606D+01 0.169103 0.389375 Vib (V=0) 8 0.141621D+01 0.151126 0.347981 Vib (V=0) 9 0.136172D+01 0.134087 0.308746 Vib (V=0) 10 0.130689D+01 0.116239 0.267650 Vib (V=0) 11 0.125773D+01 0.099588 0.229309 Vib (V=0) 12 0.118850D+01 0.075000 0.172695 Vib (V=0) 13 0.113441D+01 0.054769 0.126109 Vib (V=0) 14 0.109354D+01 0.038834 0.089419 Vib (V=0) 15 0.105518D+01 0.023328 0.053716 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.607657D+06 5.783659 13.317366 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000156 0.000000234 0.000002656 2 6 -0.000005659 0.000003476 -0.000001483 3 1 0.000002785 -0.000000991 -0.000001906 4 1 0.000002713 -0.000003091 0.000002559 5 6 0.000009686 -0.000007000 -0.000002289 6 1 -0.000003066 0.000000608 0.000006356 7 6 -0.000005582 -0.000004749 0.000002091 8 1 0.000000391 0.000004075 -0.000004673 9 1 -0.000001322 0.000009025 0.000000658 10 6 -0.000005873 -0.000008458 -0.000001675 11 1 -0.000000550 -0.000000146 -0.000001666 12 6 0.000000422 0.000002019 -0.000006082 13 1 0.000000580 0.000000068 0.000004403 14 1 0.000002220 -0.000002896 0.000004494 15 1 -0.000002246 -0.000002408 0.000001442 16 8 -0.000000991 0.000005792 0.000011357 17 8 -0.000008088 -0.000001975 -0.000016966 18 1 0.000007816 -0.000000721 0.000001746 19 8 -0.000020105 0.000048702 0.000015002 20 8 0.000026715 -0.000041564 -0.000016024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048702 RMS 0.000010779 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052990 RMS 0.000006272 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 --- 0.00191 0.00221 0.00319 0.00384 0.00663 Eigenvalues --- 0.00719 0.01361 0.03461 0.03717 0.03924 Eigenvalues --- 0.04134 0.04411 0.04496 0.04555 0.04633 Eigenvalues --- 0.05527 0.05658 0.06649 0.06828 0.07211 Eigenvalues --- 0.11253 0.12351 0.12424 0.13143 0.13266 Eigenvalues --- 0.14173 0.14396 0.17765 0.18349 0.18747 Eigenvalues --- 0.19233 0.20232 0.22085 0.25288 0.27740 Eigenvalues --- 0.28606 0.30042 0.30828 0.32210 0.33309 Eigenvalues --- 0.33711 0.34054 0.34177 0.34282 0.34372 Eigenvalues --- 0.34438 0.34705 0.34740 0.34975 0.35029 Eigenvalues --- 0.36047 0.44067 0.52849 0.53415 Angle between quadratic step and forces= 72.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011381 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R2 2.05917 0.00000 0.00000 0.00001 0.00001 2.05917 R3 2.05890 0.00000 0.00000 0.00001 0.00001 2.05891 R4 2.86841 0.00000 0.00000 0.00000 0.00000 2.86841 R5 2.06480 0.00001 0.00000 0.00002 0.00002 2.06482 R6 2.87860 0.00000 0.00000 0.00002 0.00002 2.87861 R7 2.69897 0.00000 0.00000 -0.00002 -0.00002 2.69895 R8 2.06056 0.00001 0.00000 0.00002 0.00002 2.06058 R9 2.06210 0.00001 0.00000 0.00002 0.00002 2.06213 R10 2.87248 0.00000 0.00000 0.00001 0.00001 2.87249 R11 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 R12 2.85973 0.00001 0.00000 0.00001 0.00001 2.85974 R13 2.76604 0.00000 0.00000 0.00000 0.00000 2.76604 R14 2.05816 0.00000 0.00000 0.00001 0.00001 2.05817 R15 2.05770 0.00001 0.00000 0.00002 0.00002 2.05772 R16 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R17 2.69653 0.00001 0.00000 0.00006 0.00006 2.69659 R18 1.81755 0.00001 0.00000 0.00001 0.00001 1.81756 R19 2.45709 -0.00005 0.00000 -0.00011 -0.00011 2.45698 A1 1.88350 0.00000 0.00000 0.00003 0.00003 1.88353 A2 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A3 1.92080 0.00000 0.00000 0.00001 0.00001 1.92081 A4 1.90429 0.00000 0.00000 -0.00002 -0.00002 1.90428 A5 1.93331 0.00000 0.00000 0.00000 0.00000 1.93332 A6 1.92940 0.00000 0.00000 -0.00002 -0.00002 1.92938 A7 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A8 1.95937 0.00000 0.00000 0.00000 0.00000 1.95937 A9 1.95795 0.00000 0.00000 0.00001 0.00001 1.95796 A10 1.91376 0.00000 0.00000 -0.00003 -0.00003 1.91373 A11 1.75525 0.00000 0.00000 0.00001 0.00001 1.75526 A12 1.95934 0.00000 0.00000 0.00001 0.00001 1.95934 A13 1.90875 0.00000 0.00000 0.00001 0.00001 1.90875 A14 1.89150 0.00000 0.00000 -0.00001 -0.00001 1.89149 A15 1.98585 0.00000 0.00000 0.00001 0.00001 1.98586 A16 1.87726 0.00000 0.00000 -0.00004 -0.00004 1.87722 A17 1.89890 0.00000 0.00000 0.00001 0.00001 1.89891 A18 1.89862 0.00000 0.00000 0.00001 0.00001 1.89863 A19 1.92120 0.00000 0.00000 0.00002 0.00002 1.92122 A20 2.01132 0.00000 0.00000 0.00000 0.00000 2.01131 A21 1.89423 -0.00001 0.00000 -0.00004 -0.00004 1.89418 A22 1.92813 0.00000 0.00000 0.00000 0.00000 1.92814 A23 1.77492 0.00000 0.00000 0.00001 0.00001 1.77493 A24 1.91899 0.00001 0.00000 0.00002 0.00002 1.91902 A25 1.93586 0.00000 0.00000 0.00003 0.00003 1.93589 A26 1.91246 0.00000 0.00000 0.00001 0.00001 1.91247 A27 1.92508 0.00000 0.00000 0.00002 0.00002 1.92510 A28 1.90550 0.00000 0.00000 -0.00003 -0.00003 1.90547 A29 1.89878 0.00000 0.00000 -0.00001 -0.00001 1.89877 A30 1.88531 0.00000 0.00000 -0.00002 -0.00002 1.88529 A31 1.90051 0.00000 0.00000 -0.00002 -0.00002 1.90049 A32 1.77088 -0.00001 0.00000 -0.00006 -0.00006 1.77082 A33 1.96502 0.00000 0.00000 0.00003 0.00003 1.96504 D1 -1.08216 0.00000 0.00000 -0.00002 -0.00002 -1.08218 D2 1.04472 0.00000 0.00000 -0.00006 -0.00006 1.04467 D3 -3.01287 0.00000 0.00000 -0.00004 -0.00004 -3.01292 D4 3.11963 0.00000 0.00000 -0.00006 -0.00006 3.11957 D5 -1.03667 0.00000 0.00000 -0.00010 -0.00010 -1.03677 D6 1.18892 0.00000 0.00000 -0.00009 -0.00009 1.18883 D7 1.00661 0.00000 0.00000 -0.00003 -0.00003 1.00658 D8 3.13349 0.00000 0.00000 -0.00007 -0.00007 3.13342 D9 -0.92411 0.00000 0.00000 -0.00005 -0.00005 -0.92416 D10 0.91546 0.00000 0.00000 -0.00001 -0.00001 0.91545 D11 -1.12624 0.00000 0.00000 0.00003 0.00003 -1.12620 D12 3.04265 0.00000 0.00000 0.00001 0.00001 3.04267 D13 3.03837 0.00000 0.00000 -0.00003 -0.00003 3.03834 D14 0.99667 0.00000 0.00000 0.00001 0.00001 0.99668 D15 -1.11762 0.00000 0.00000 -0.00001 -0.00001 -1.11763 D16 -1.30938 0.00000 0.00000 -0.00003 -0.00003 -1.30942 D17 2.93210 0.00000 0.00000 0.00001 0.00001 2.93211 D18 0.81780 0.00000 0.00000 -0.00001 -0.00001 0.81780 D19 -1.17962 0.00000 0.00000 0.00000 0.00000 -1.17962 D20 3.07908 0.00000 0.00000 -0.00001 -0.00001 3.07906 D21 1.04598 0.00000 0.00000 0.00001 0.00001 1.04599 D22 -1.15800 0.00000 0.00000 -0.00009 -0.00009 -1.15809 D23 1.03646 0.00000 0.00000 -0.00007 -0.00007 1.03639 D24 -3.08652 0.00000 0.00000 -0.00008 -0.00008 -3.08660 D25 0.97463 0.00000 0.00000 -0.00006 -0.00006 0.97456 D26 -3.11409 0.00000 0.00000 -0.00005 -0.00005 -3.11414 D27 -0.95389 0.00000 0.00000 -0.00006 -0.00006 -0.95395 D28 3.01487 0.00000 0.00000 -0.00010 -0.00010 3.01477 D29 -1.07385 0.00000 0.00000 -0.00008 -0.00008 -1.07393 D30 1.08635 0.00000 0.00000 -0.00009 -0.00009 1.08626 D31 0.91145 0.00000 0.00000 -0.00013 -0.00013 0.91132 D32 -1.19355 0.00000 0.00000 -0.00011 -0.00011 -1.19366 D33 3.01635 0.00000 0.00000 -0.00010 -0.00010 3.01624 D34 3.10234 0.00000 0.00000 -0.00011 -0.00011 3.10223 D35 0.99735 0.00000 0.00000 -0.00009 -0.00009 0.99725 D36 -1.07595 0.00000 0.00000 -0.00008 -0.00008 -1.07603 D37 -1.23564 0.00000 0.00000 -0.00009 -0.00009 -1.23573 D38 2.94255 0.00000 0.00000 -0.00007 -0.00007 2.94248 D39 0.86926 0.00000 0.00000 -0.00006 -0.00006 0.86920 D40 -1.13844 0.00000 0.00000 0.00019 0.00019 -1.13825 D41 3.11933 0.00000 0.00000 0.00018 0.00018 3.11952 D42 1.07600 0.00000 0.00000 0.00017 0.00017 1.07617 D43 1.90770 0.00000 0.00000 0.00040 0.00040 1.90810 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000559 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-6.299702D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5179 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0926 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5233 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4282 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0904 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0912 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5201 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5133 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4637 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0891 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0889 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0888 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4269 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9618 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3002 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 107.9164 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3707 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.0538 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.108 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.7707 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5467 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.2514 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.2635 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.1821 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.6503 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.5685 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.2618 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.3632 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.3748 -DE/DX = 0.0 ! ! A15 A(5,7,10) 113.7809 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.5591 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.7992 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.7831 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.0768 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.24 -DE/DX = 0.0 ! ! A21 A(7,10,19) 108.5313 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.474 -DE/DX = 0.0 ! ! A23 A(11,10,19) 101.6956 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.9502 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.9165 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.5759 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2992 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.1772 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.7921 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.0205 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.8912 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.4641 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.5871 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -62.0031 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 59.8583 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -172.6249 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 178.7419 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -59.3967 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 68.1201 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 57.6744 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 179.5358 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -52.9474 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 52.4522 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -64.5286 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 174.3311 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 174.0859 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 57.1051 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -64.0352 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -75.0222 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 167.9971 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 46.8568 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -67.5874 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 176.4182 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 59.9303 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -66.3486 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 59.385 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -176.8447 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 55.8422 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -178.4243 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -54.6539 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 172.7392 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -61.5272 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 62.2432 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 52.2222 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -68.3851 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 172.8239 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) 177.751 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 57.1438 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -61.6472 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -70.7969 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 168.5958 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 49.8048 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -65.2277 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 178.7246 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 61.6504 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 18:59:50 2017.