Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224638/Gau-51608.inp" -scrdir="/scratch/7224638/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 51618. 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=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-r006.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -0.63081 1.12807 2.07174 6 -1.2251 0.35158 1.57717 1 -1.01846 -0.61141 2.0549 1 -2.28374 0.58533 1.71972 6 -0.90631 0.30991 0.08754 1 -1.17684 1.26158 -0.38806 6 0.57095 0.03272 -0.26928 1 0.66984 0.00588 -1.35876 6 1.20521 -1.19446 0.37618 1 0.51775 -2.03512 0.22211 1 1.27241 -1.03709 1.45972 6 2.58899 -1.52949 -0.19425 1 3.29568 -0.70687 -0.04017 1 2.53505 -1.73196 -1.27118 1 3.00004 -2.421 0.29232 8 -1.60906 -0.74853 -0.58662 8 -3.02876 -0.42307 -0.55455 1 -3.19745 -0.30239 -1.50709 8 1.35911 1.19388 0.18018 8 1.23047 2.23315 -0.62894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0958 estimate D2E/DX2 ! ! R2 R(2,3) 1.0947 estimate D2E/DX2 ! ! R3 R(2,4) 1.0935 estimate D2E/DX2 ! ! R4 R(2,5) 1.5239 estimate D2E/DX2 ! ! R5 R(5,6) 1.0978 estimate D2E/DX2 ! ! R6 R(5,7) 1.5448 estimate D2E/DX2 ! ! R7 R(5,16) 1.4383 estimate D2E/DX2 ! ! R8 R(7,8) 1.0943 estimate D2E/DX2 ! ! R9 R(7,9) 1.5248 estimate D2E/DX2 ! ! R10 R(7,19) 1.4736 estimate D2E/DX2 ! ! R11 R(9,10) 1.0968 estimate D2E/DX2 ! ! R12 R(9,11) 1.097 estimate D2E/DX2 ! ! R13 R(9,12) 1.5338 estimate D2E/DX2 ! ! R14 R(12,13) 1.0954 estimate D2E/DX2 ! ! R15 R(12,14) 1.0971 estimate D2E/DX2 ! ! R16 R(12,15) 1.0957 estimate D2E/DX2 ! ! R17 R(16,17) 1.4569 estimate D2E/DX2 ! ! R18 R(17,18) 0.9749 estimate D2E/DX2 ! ! R19 R(19,20) 1.3234 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.9066 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3455 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.3106 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.296 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.288 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.6214 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.3797 estimate D2E/DX2 ! ! A8 A(2,5,7) 115.5141 estimate D2E/DX2 ! ! A9 A(2,5,16) 112.0916 estimate D2E/DX2 ! ! A10 A(6,5,7) 106.9265 estimate D2E/DX2 ! ! A11 A(6,5,16) 108.3301 estimate D2E/DX2 ! ! A12 A(7,5,16) 103.1161 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.7106 estimate D2E/DX2 ! ! A14 A(5,7,9) 116.386 estimate D2E/DX2 ! ! A15 A(5,7,19) 107.435 estimate D2E/DX2 ! ! A16 A(8,7,9) 111.3541 estimate D2E/DX2 ! ! A17 A(8,7,19) 105.9415 estimate D2E/DX2 ! ! A18 A(9,7,19) 106.4149 estimate D2E/DX2 ! ! A19 A(7,9,10) 107.2584 estimate D2E/DX2 ! ! A20 A(7,9,11) 109.1569 estimate D2E/DX2 ! ! A21 A(7,9,12) 113.182 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.6847 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.2316 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.0856 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.4511 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.1623 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.5506 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.9626 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.852 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.7094 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.543 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.0653 estimate D2E/DX2 ! ! A33 A(7,19,20) 112.3546 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -62.495 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 58.9347 estimate D2E/DX2 ! ! D3 D(1,2,5,16) 176.6507 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 176.5058 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -62.0645 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 55.6515 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 56.7308 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 178.1605 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -64.1235 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 178.8068 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 52.1385 estimate D2E/DX2 ! ! D12 D(2,5,7,19) -66.9688 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -57.9227 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 175.409 estimate D2E/DX2 ! ! D15 D(6,5,7,19) 56.3017 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 56.1846 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -70.4837 estimate D2E/DX2 ! ! D18 D(16,5,7,19) 170.409 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 67.0258 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -55.006 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -168.0923 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 49.0013 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -66.2247 estimate D2E/DX2 ! ! D24 D(5,7,9,12) 170.8018 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -76.3404 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 168.4336 estimate D2E/DX2 ! ! D27 D(8,7,9,12) 45.4601 estimate D2E/DX2 ! ! D28 D(19,7,9,10) 168.6599 estimate D2E/DX2 ! ! D29 D(19,7,9,11) 53.434 estimate D2E/DX2 ! ! D30 D(19,7,9,12) -69.5396 estimate D2E/DX2 ! ! D31 D(5,7,19,20) -76.4585 estimate D2E/DX2 ! ! D32 D(8,7,19,20) 39.6065 estimate D2E/DX2 ! ! D33 D(9,7,19,20) 158.2224 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 60.5641 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -59.9279 estimate D2E/DX2 ! ! D36 D(7,9,12,15) -179.4977 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -179.3175 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 60.1904 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -59.3794 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -61.894 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 177.614 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 58.0442 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 115.135 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.630808 1.128068 2.071745 2 6 0 -1.225100 0.351577 1.577168 3 1 0 -1.018459 -0.611405 2.054897 4 1 0 -2.283743 0.585334 1.719719 5 6 0 -0.906307 0.309910 0.087543 6 1 0 -1.176835 1.261584 -0.388056 7 6 0 0.570949 0.032719 -0.269281 8 1 0 0.669843 0.005881 -1.358764 9 6 0 1.205206 -1.194464 0.376183 10 1 0 0.517752 -2.035121 0.222113 11 1 0 1.272408 -1.037086 1.459717 12 6 0 2.588994 -1.529485 -0.194248 13 1 0 3.295675 -0.706872 -0.040165 14 1 0 2.535046 -1.731958 -1.271182 15 1 0 3.000039 -2.420998 0.292316 16 8 0 -1.609060 -0.748529 -0.586622 17 8 0 -3.028762 -0.423071 -0.554552 18 1 0 -3.197451 -0.302389 -1.507086 19 8 0 1.359112 1.193881 0.180179 20 8 0 1.230470 2.233147 -0.628935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095777 0.000000 3 H 1.782224 1.094651 0.000000 4 H 1.775015 1.093475 1.773548 0.000000 5 C 2.163871 1.523925 2.175289 2.153413 0.000000 6 H 2.523211 2.166229 3.082400 2.474929 1.097754 7 C 2.850335 2.595542 2.888411 3.522892 1.544812 8 H 3.836586 3.511412 3.858042 4.305403 2.160668 9 C 3.411749 3.120736 2.846529 4.140717 2.608628 10 H 3.840064 3.251159 2.783165 4.118007 2.746857 11 H 2.946982 2.860022 2.404894 3.917404 2.905866 12 C 4.750204 4.606910 4.349166 5.646175 3.959787 13 H 4.821249 4.916654 4.796890 5.991402 4.325137 14 H 5.420105 5.156832 4.994581 6.126668 4.225905 15 H 5.380082 5.214386 4.746540 6.244507 4.770674 16 O 3.397868 2.457569 2.710209 2.748381 1.438281 17 O 3.879904 2.897845 3.299396 2.596968 2.335458 18 H 4.630539 3.718933 4.187030 3.469176 2.857813 19 O 2.746295 3.056011 3.525120 4.001363 2.433538 20 O 3.461102 3.799608 4.511332 4.536646 2.962769 6 7 8 9 10 6 H 0.000000 7 C 2.139852 0.000000 8 H 2.435012 1.094291 0.000000 9 C 3.505760 1.524757 2.176576 0.000000 10 H 3.756620 2.126090 2.586115 1.096829 0.000000 11 H 3.833659 2.150805 3.065077 1.096964 1.759899 12 C 4.691385 2.553158 2.719667 1.533786 2.172342 13 H 4.898897 2.832600 3.023527 2.186585 3.090290 14 H 4.849667 2.824105 2.550831 2.184304 2.528105 15 H 5.609866 3.498085 3.747749 2.175510 2.513081 16 O 2.065624 2.337412 2.521654 3.007648 2.613943 17 O 2.509067 3.639649 3.809257 4.403158 3.972364 18 H 2.789467 3.980615 3.882395 4.870923 4.449182 19 O 2.599712 1.473605 2.062712 2.401311 3.337079 20 O 2.607120 2.325124 2.409910 3.572033 4.410256 11 12 13 14 15 11 H 0.000000 12 C 2.170589 0.000000 13 H 2.540137 1.095368 0.000000 14 H 3.087865 1.097129 1.773347 0.000000 15 H 2.502548 1.095672 1.770924 1.770740 0.000000 16 O 3.545931 4.288066 4.935258 4.313858 4.981313 17 O 4.788983 5.736999 6.351664 5.760443 6.407444 18 H 5.414918 6.059064 6.669044 5.912769 6.792292 19 O 2.573315 3.011566 2.722442 3.471283 3.971469 20 O 3.880548 4.023921 3.640801 4.223323 5.063708 16 17 18 19 20 16 O 0.000000 17 O 1.456882 0.000000 18 H 1.889254 0.974854 0.000000 19 O 3.629185 4.733688 5.084088 0.000000 20 O 4.117659 5.020168 5.177507 1.323362 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.630808 1.128068 2.071745 2 6 0 -1.225100 0.351577 1.577168 3 1 0 -1.018459 -0.611405 2.054897 4 1 0 -2.283743 0.585334 1.719719 5 6 0 -0.906307 0.309910 0.087543 6 1 0 -1.176835 1.261584 -0.388056 7 6 0 0.570949 0.032719 -0.269281 8 1 0 0.669843 0.005881 -1.358764 9 6 0 1.205206 -1.194464 0.376183 10 1 0 0.517752 -2.035121 0.222113 11 1 0 1.272408 -1.037086 1.459717 12 6 0 2.588994 -1.529485 -0.194248 13 1 0 3.295675 -0.706872 -0.040165 14 1 0 2.535046 -1.731958 -1.271182 15 1 0 3.000039 -2.420998 0.292316 16 8 0 -1.609060 -0.748529 -0.586622 17 8 0 -3.028762 -0.423071 -0.554552 18 1 0 -3.197451 -0.302389 -1.507086 19 8 0 1.359112 1.193881 0.180179 20 8 0 1.230470 2.233147 -0.628935 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0305563 1.0313308 0.8434765 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 495.7844546651 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 = 495.7726285449 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.18D-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) = -497.859806543 A.U. after 19 cycles NFock= 19 Conv=0.64D-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 -- -19.37723 -19.33038 -19.32523 -19.32225 -10.36551 Alpha occ. eigenvalues -- -10.35977 -10.30377 -10.28669 -10.28454 -1.29735 Alpha occ. eigenvalues -- -1.23167 -1.03554 -0.99205 -0.88418 -0.85619 Alpha occ. eigenvalues -- -0.79111 -0.73100 -0.68084 -0.63492 -0.61700 Alpha occ. eigenvalues -- -0.60448 -0.58968 -0.56435 -0.55136 -0.53053 Alpha occ. eigenvalues -- -0.51910 -0.50593 -0.48681 -0.47423 -0.46994 Alpha occ. eigenvalues -- -0.44543 -0.43721 -0.42642 -0.40649 -0.37627 Alpha occ. eigenvalues -- -0.37258 -0.36518 Alpha virt. eigenvalues -- 0.02902 0.03275 0.03764 0.04569 0.05099 Alpha virt. eigenvalues -- 0.05447 0.05778 0.06351 0.06922 0.07714 Alpha virt. eigenvalues -- 0.07789 0.08113 0.10333 0.11032 0.11187 Alpha virt. eigenvalues -- 0.11460 0.12325 0.12374 0.12798 0.13034 Alpha virt. eigenvalues -- 0.13604 0.13937 0.14454 0.14731 0.14949 Alpha virt. eigenvalues -- 0.15527 0.15876 0.16619 0.16898 0.17943 Alpha virt. eigenvalues -- 0.18578 0.18612 0.19004 0.19933 0.20131 Alpha virt. eigenvalues -- 0.20536 0.21212 0.22386 0.22650 0.23174 Alpha virt. eigenvalues -- 0.23474 0.23640 0.24274 0.24624 0.25264 Alpha virt. eigenvalues -- 0.25574 0.26309 0.27064 0.27140 0.27518 Alpha virt. eigenvalues -- 0.28160 0.29096 0.29649 0.29841 0.30692 Alpha virt. eigenvalues -- 0.30861 0.31435 0.32166 0.32447 0.33466 Alpha virt. eigenvalues -- 0.33549 0.34019 0.35059 0.35240 0.35856 Alpha virt. eigenvalues -- 0.36409 0.36614 0.36715 0.37830 0.38090 Alpha virt. eigenvalues -- 0.38366 0.38682 0.38948 0.39584 0.40079 Alpha virt. eigenvalues -- 0.40191 0.40537 0.41059 0.41512 0.41757 Alpha virt. eigenvalues -- 0.42145 0.43431 0.43945 0.44046 0.44556 Alpha virt. eigenvalues -- 0.45014 0.45244 0.45586 0.46662 0.46815 Alpha virt. eigenvalues -- 0.47196 0.48080 0.48810 0.49468 0.49771 Alpha virt. eigenvalues -- 0.50135 0.50846 0.51509 0.51721 0.51905 Alpha virt. eigenvalues -- 0.53202 0.53778 0.54515 0.55101 0.55438 Alpha virt. eigenvalues -- 0.56041 0.56616 0.57345 0.57850 0.58253 Alpha virt. eigenvalues -- 0.58614 0.59725 0.60057 0.60588 0.60684 Alpha virt. eigenvalues -- 0.62349 0.62448 0.63703 0.64438 0.64903 Alpha virt. eigenvalues -- 0.65374 0.66468 0.67549 0.68491 0.69199 Alpha virt. eigenvalues -- 0.70541 0.71089 0.72072 0.72918 0.73603 Alpha virt. eigenvalues -- 0.74181 0.74462 0.75381 0.75961 0.76129 Alpha virt. eigenvalues -- 0.76984 0.77417 0.77525 0.78726 0.79323 Alpha virt. eigenvalues -- 0.79972 0.81245 0.81573 0.81925 0.82658 Alpha virt. eigenvalues -- 0.83382 0.83902 0.84451 0.84644 0.85261 Alpha virt. eigenvalues -- 0.85908 0.86240 0.87763 0.88244 0.88561 Alpha virt. eigenvalues -- 0.88939 0.89705 0.90426 0.90904 0.91821 Alpha virt. eigenvalues -- 0.92591 0.92897 0.93490 0.93857 0.95131 Alpha virt. eigenvalues -- 0.95293 0.96133 0.96401 0.96657 0.97788 Alpha virt. eigenvalues -- 0.97913 0.99101 0.99351 0.99758 1.00268 Alpha virt. eigenvalues -- 1.01658 1.01995 1.02007 1.02634 1.03230 Alpha virt. eigenvalues -- 1.03925 1.04653 1.05236 1.05608 1.06616 Alpha virt. eigenvalues -- 1.07037 1.08503 1.09081 1.09632 1.10653 Alpha virt. eigenvalues -- 1.10934 1.12081 1.12725 1.13246 1.13870 Alpha virt. eigenvalues -- 1.14288 1.14909 1.15808 1.16674 1.17069 Alpha virt. eigenvalues -- 1.18367 1.19053 1.19557 1.21115 1.21546 Alpha virt. eigenvalues -- 1.22370 1.23384 1.23715 1.24257 1.24845 Alpha virt. eigenvalues -- 1.25763 1.26206 1.27815 1.28052 1.29167 Alpha virt. eigenvalues -- 1.30092 1.30928 1.32795 1.33704 1.33765 Alpha virt. eigenvalues -- 1.34399 1.34763 1.35929 1.36428 1.36809 Alpha virt. eigenvalues -- 1.37965 1.39275 1.39698 1.42215 1.42937 Alpha virt. eigenvalues -- 1.43653 1.44345 1.44902 1.45239 1.45459 Alpha virt. eigenvalues -- 1.46471 1.47576 1.48057 1.48933 1.49356 Alpha virt. eigenvalues -- 1.50358 1.50489 1.51451 1.52619 1.53108 Alpha virt. eigenvalues -- 1.53200 1.53668 1.54421 1.55332 1.56161 Alpha virt. eigenvalues -- 1.56811 1.57663 1.58257 1.58845 1.59464 Alpha virt. eigenvalues -- 1.60585 1.61982 1.62452 1.62542 1.63318 Alpha virt. eigenvalues -- 1.63504 1.65076 1.66735 1.67294 1.67515 Alpha virt. eigenvalues -- 1.68377 1.68787 1.69949 1.70957 1.71736 Alpha virt. eigenvalues -- 1.72935 1.74344 1.74565 1.74612 1.75859 Alpha virt. eigenvalues -- 1.76487 1.77320 1.77977 1.79201 1.80528 Alpha virt. eigenvalues -- 1.81503 1.82131 1.82652 1.83959 1.84780 Alpha virt. eigenvalues -- 1.85445 1.86109 1.87026 1.87321 1.89306 Alpha virt. eigenvalues -- 1.90866 1.91177 1.91651 1.92510 1.92945 Alpha virt. eigenvalues -- 1.94163 1.94888 1.95984 1.98648 1.99226 Alpha virt. eigenvalues -- 1.99608 2.01615 2.02660 2.03079 2.05502 Alpha virt. eigenvalues -- 2.05947 2.07087 2.08586 2.09018 2.10053 Alpha virt. eigenvalues -- 2.10697 2.11665 2.13025 2.13418 2.14100 Alpha virt. eigenvalues -- 2.14223 2.15549 2.17158 2.17748 2.18312 Alpha virt. eigenvalues -- 2.20358 2.20450 2.21255 2.22082 2.23595 Alpha virt. eigenvalues -- 2.24690 2.25758 2.26526 2.27810 2.29247 Alpha virt. eigenvalues -- 2.29879 2.30408 2.32252 2.33355 2.34856 Alpha virt. eigenvalues -- 2.35401 2.37085 2.38523 2.39435 2.40623 Alpha virt. eigenvalues -- 2.41520 2.43063 2.43698 2.44754 2.45847 Alpha virt. eigenvalues -- 2.46565 2.50931 2.51180 2.52063 2.52949 Alpha virt. eigenvalues -- 2.53387 2.56242 2.59142 2.60592 2.61973 Alpha virt. eigenvalues -- 2.63179 2.64801 2.67337 2.69000 2.70923 Alpha virt. eigenvalues -- 2.72161 2.73660 2.75981 2.76728 2.78841 Alpha virt. eigenvalues -- 2.82015 2.82940 2.84274 2.86266 2.88833 Alpha virt. eigenvalues -- 2.89427 2.90807 2.93427 2.94754 2.97619 Alpha virt. eigenvalues -- 2.99389 3.02984 3.04114 3.04268 3.07572 Alpha virt. eigenvalues -- 3.10935 3.12722 3.14067 3.17489 3.19137 Alpha virt. eigenvalues -- 3.20870 3.23355 3.24168 3.24694 3.26503 Alpha virt. eigenvalues -- 3.27694 3.29340 3.31831 3.33102 3.34353 Alpha virt. eigenvalues -- 3.35521 3.36200 3.39775 3.40587 3.42782 Alpha virt. eigenvalues -- 3.43462 3.44809 3.46050 3.46984 3.47670 Alpha virt. eigenvalues -- 3.48420 3.50126 3.51020 3.52380 3.54426 Alpha virt. eigenvalues -- 3.55545 3.56637 3.57184 3.58247 3.60062 Alpha virt. eigenvalues -- 3.60851 3.62083 3.63980 3.64505 3.65655 Alpha virt. eigenvalues -- 3.68645 3.68871 3.70482 3.71777 3.72588 Alpha virt. eigenvalues -- 3.73200 3.74699 3.76054 3.76691 3.78828 Alpha virt. eigenvalues -- 3.79699 3.80393 3.81718 3.83343 3.85887 Alpha virt. eigenvalues -- 3.87254 3.87956 3.88356 3.89769 3.92221 Alpha virt. eigenvalues -- 3.95175 3.95593 3.97691 3.98169 3.99518 Alpha virt. eigenvalues -- 4.01127 4.02389 4.03612 4.04812 4.06016 Alpha virt. eigenvalues -- 4.06860 4.07247 4.08699 4.09572 4.10902 Alpha virt. eigenvalues -- 4.11872 4.14522 4.15560 4.16678 4.17456 Alpha virt. eigenvalues -- 4.18861 4.20727 4.22148 4.23073 4.23407 Alpha virt. eigenvalues -- 4.24917 4.30085 4.30574 4.32469 4.33309 Alpha virt. eigenvalues -- 4.33841 4.34653 4.38832 4.39305 4.40436 Alpha virt. eigenvalues -- 4.41266 4.43392 4.44700 4.46757 4.48499 Alpha virt. eigenvalues -- 4.49755 4.50535 4.51607 4.52703 4.54960 Alpha virt. eigenvalues -- 4.56392 4.57296 4.59072 4.59511 4.61110 Alpha virt. eigenvalues -- 4.61514 4.63191 4.65529 4.66345 4.68895 Alpha virt. eigenvalues -- 4.69632 4.70382 4.72530 4.77093 4.78328 Alpha virt. eigenvalues -- 4.78883 4.81440 4.83083 4.86068 4.88256 Alpha virt. eigenvalues -- 4.90581 4.91917 4.92109 4.93933 4.95570 Alpha virt. eigenvalues -- 4.96956 4.97391 4.99651 5.00692 5.02743 Alpha virt. eigenvalues -- 5.05127 5.05806 5.06902 5.07995 5.09099 Alpha virt. eigenvalues -- 5.10114 5.11612 5.14613 5.17298 5.17520 Alpha virt. eigenvalues -- 5.18087 5.20582 5.22051 5.23574 5.24276 Alpha virt. eigenvalues -- 5.26044 5.27276 5.29288 5.32022 5.34935 Alpha virt. eigenvalues -- 5.36676 5.38774 5.40435 5.42708 5.43856 Alpha virt. eigenvalues -- 5.47778 5.52416 5.53594 5.54048 5.54661 Alpha virt. eigenvalues -- 5.58823 5.59882 5.63997 5.65683 5.70029 Alpha virt. eigenvalues -- 5.72952 5.74187 5.82128 5.84156 5.85903 Alpha virt. eigenvalues -- 5.88666 5.91663 5.93266 5.93622 5.96867 Alpha virt. eigenvalues -- 5.98209 5.99174 5.99753 6.05979 6.07924 Alpha virt. eigenvalues -- 6.12221 6.20639 6.22031 6.23715 6.26770 Alpha virt. eigenvalues -- 6.27671 6.30911 6.38112 6.40939 6.42087 Alpha virt. eigenvalues -- 6.45162 6.47791 6.48689 6.49191 6.51579 Alpha virt. eigenvalues -- 6.55637 6.57007 6.59524 6.60840 6.64737 Alpha virt. eigenvalues -- 6.65656 6.66745 6.67832 6.72722 6.74272 Alpha virt. eigenvalues -- 6.77749 6.77804 6.79639 6.84600 6.87464 Alpha virt. eigenvalues -- 6.90618 6.92921 6.94351 6.97181 6.99251 Alpha virt. eigenvalues -- 7.02603 7.06466 7.09372 7.12160 7.15391 Alpha virt. eigenvalues -- 7.15730 7.20739 7.23499 7.26601 7.29990 Alpha virt. eigenvalues -- 7.38812 7.42704 7.45092 7.57973 7.67010 Alpha virt. eigenvalues -- 7.78907 7.82227 7.91568 8.13118 8.29253 Alpha virt. eigenvalues -- 8.31268 13.30076 14.77843 15.21785 15.32881 Alpha virt. eigenvalues -- 17.19898 17.30200 17.72820 18.02796 18.65816 Beta occ. eigenvalues -- -19.36860 -19.32525 -19.32220 -19.31328 -10.36585 Beta occ. eigenvalues -- -10.35949 -10.30375 -10.28668 -10.28455 -1.26887 Beta occ. eigenvalues -- -1.23152 -1.03397 -0.96521 -0.87234 -0.85467 Beta occ. eigenvalues -- -0.78629 -0.73056 -0.67534 -0.63022 -0.60382 Beta occ. eigenvalues -- -0.59172 -0.58336 -0.55832 -0.53091 -0.51931 Beta occ. eigenvalues -- -0.50615 -0.49649 -0.48090 -0.47161 -0.46739 Beta occ. eigenvalues -- -0.44265 -0.43198 -0.41804 -0.40600 -0.36667 Beta occ. eigenvalues -- -0.35576 Beta virt. eigenvalues -- -0.04084 0.02920 0.03282 0.03783 0.04596 Beta virt. eigenvalues -- 0.05113 0.05456 0.05877 0.06363 0.06932 Beta virt. eigenvalues -- 0.07753 0.07893 0.08138 0.10403 0.11086 Beta virt. eigenvalues -- 0.11248 0.11492 0.12329 0.12460 0.12836 Beta virt. eigenvalues -- 0.13114 0.13703 0.14165 0.14524 0.14799 Beta virt. eigenvalues -- 0.15012 0.15562 0.15957 0.16737 0.16943 Beta virt. eigenvalues -- 0.17959 0.18633 0.18928 0.19031 0.20032 Beta virt. eigenvalues -- 0.20227 0.20749 0.21401 0.22440 0.22961 Beta virt. eigenvalues -- 0.23308 0.23563 0.23871 0.24381 0.24671 Beta virt. eigenvalues -- 0.25285 0.25749 0.26357 0.27191 0.27271 Beta virt. eigenvalues -- 0.27582 0.28239 0.29160 0.29710 0.30045 Beta virt. eigenvalues -- 0.30836 0.31019 0.31476 0.32232 0.32511 Beta virt. eigenvalues -- 0.33491 0.33610 0.34041 0.35089 0.35254 Beta virt. eigenvalues -- 0.35879 0.36453 0.36656 0.36749 0.37842 Beta virt. eigenvalues -- 0.38120 0.38412 0.38725 0.39031 0.39583 Beta virt. eigenvalues -- 0.40088 0.40212 0.40555 0.41099 0.41572 Beta virt. eigenvalues -- 0.41843 0.42163 0.43445 0.43979 0.44104 Beta virt. eigenvalues -- 0.44591 0.45040 0.45267 0.45649 0.46697 Beta virt. eigenvalues -- 0.46855 0.47215 0.48182 0.48821 0.49479 Beta virt. eigenvalues -- 0.49788 0.50159 0.50884 0.51521 0.51741 Beta virt. eigenvalues -- 0.51915 0.53242 0.53837 0.54525 0.55147 Beta virt. eigenvalues -- 0.55497 0.56098 0.56679 0.57364 0.57905 Beta virt. eigenvalues -- 0.58286 0.58640 0.59767 0.60101 0.60641 Beta virt. eigenvalues -- 0.60735 0.62387 0.62575 0.63754 0.64561 Beta virt. eigenvalues -- 0.64952 0.65425 0.66512 0.67589 0.68614 Beta virt. eigenvalues -- 0.69252 0.70580 0.71116 0.72147 0.72959 Beta virt. eigenvalues -- 0.73637 0.74289 0.74616 0.75393 0.76081 Beta virt. eigenvalues -- 0.76140 0.77018 0.77481 0.77635 0.78852 Beta virt. eigenvalues -- 0.79410 0.80169 0.81301 0.81642 0.81979 Beta virt. eigenvalues -- 0.82934 0.83531 0.84045 0.84517 0.84695 Beta virt. eigenvalues -- 0.85304 0.85961 0.86333 0.87894 0.88254 Beta virt. eigenvalues -- 0.88618 0.89002 0.89846 0.90461 0.90955 Beta virt. eigenvalues -- 0.91976 0.92719 0.93100 0.93594 0.93946 Beta virt. eigenvalues -- 0.95195 0.95368 0.96196 0.96443 0.96772 Beta virt. eigenvalues -- 0.97839 0.97992 0.99200 0.99394 0.99891 Beta virt. eigenvalues -- 1.00310 1.01731 1.02044 1.02120 1.02678 Beta virt. eigenvalues -- 1.03311 1.03952 1.04745 1.05383 1.05812 Beta virt. eigenvalues -- 1.06766 1.07062 1.08537 1.09132 1.09668 Beta virt. eigenvalues -- 1.10670 1.11001 1.12129 1.12771 1.13333 Beta virt. eigenvalues -- 1.13919 1.14367 1.14941 1.15876 1.16742 Beta virt. eigenvalues -- 1.17143 1.18422 1.19082 1.19604 1.21134 Beta virt. eigenvalues -- 1.21575 1.22421 1.23444 1.23761 1.24356 Beta virt. eigenvalues -- 1.24905 1.25781 1.26290 1.27867 1.28104 Beta virt. eigenvalues -- 1.29247 1.30123 1.31107 1.32818 1.33722 Beta virt. eigenvalues -- 1.33870 1.34476 1.34829 1.35983 1.36490 Beta virt. eigenvalues -- 1.36821 1.38008 1.39354 1.39866 1.42330 Beta virt. eigenvalues -- 1.42950 1.43785 1.44373 1.44950 1.45299 Beta virt. eigenvalues -- 1.45513 1.46552 1.47808 1.48224 1.49051 Beta virt. eigenvalues -- 1.49448 1.50477 1.50529 1.51623 1.52718 Beta virt. eigenvalues -- 1.53224 1.53291 1.53738 1.54478 1.55480 Beta virt. eigenvalues -- 1.56196 1.56863 1.57719 1.58280 1.58913 Beta virt. eigenvalues -- 1.59518 1.60630 1.62033 1.62584 1.62622 Beta virt. eigenvalues -- 1.63377 1.63525 1.65156 1.66802 1.67342 Beta virt. eigenvalues -- 1.67664 1.68464 1.68894 1.70029 1.71002 Beta virt. eigenvalues -- 1.71798 1.73036 1.74370 1.74644 1.74716 Beta virt. eigenvalues -- 1.75921 1.76563 1.77379 1.78037 1.79316 Beta virt. eigenvalues -- 1.80603 1.81575 1.82205 1.82772 1.84018 Beta virt. eigenvalues -- 1.84820 1.85512 1.86145 1.87055 1.87409 Beta virt. eigenvalues -- 1.89471 1.90922 1.91318 1.91727 1.92549 Beta virt. eigenvalues -- 1.93092 1.94234 1.94952 1.96052 1.98997 Beta virt. eigenvalues -- 1.99315 1.99710 2.01765 2.02889 2.03247 Beta virt. eigenvalues -- 2.05719 2.06243 2.07237 2.08983 2.09315 Beta virt. eigenvalues -- 2.10322 2.10942 2.12579 2.13230 2.13716 Beta virt. eigenvalues -- 2.14306 2.14541 2.16200 2.17445 2.18010 Beta virt. eigenvalues -- 2.18601 2.20675 2.20986 2.21832 2.22444 Beta virt. eigenvalues -- 2.23910 2.24947 2.26066 2.27046 2.28177 Beta virt. eigenvalues -- 2.29423 2.30068 2.30568 2.32603 2.33660 Beta virt. eigenvalues -- 2.34980 2.35757 2.37154 2.38757 2.39642 Beta virt. eigenvalues -- 2.40782 2.41765 2.43283 2.44021 2.45053 Beta virt. eigenvalues -- 2.46101 2.46832 2.51287 2.51396 2.52422 Beta virt. eigenvalues -- 2.53111 2.53813 2.56413 2.59365 2.60823 Beta virt. eigenvalues -- 2.62099 2.63341 2.64972 2.67513 2.69238 Beta virt. eigenvalues -- 2.71079 2.72332 2.73874 2.76237 2.77096 Beta virt. eigenvalues -- 2.79008 2.82330 2.83232 2.84581 2.86483 Beta virt. eigenvalues -- 2.88926 2.89654 2.90928 2.93725 2.94896 Beta virt. eigenvalues -- 2.97743 2.99554 3.03134 3.04391 3.04613 Beta virt. eigenvalues -- 3.07943 3.11197 3.12869 3.14179 3.17600 Beta virt. eigenvalues -- 3.19545 3.21074 3.23402 3.24221 3.24899 Beta virt. eigenvalues -- 3.26564 3.28359 3.29651 3.32051 3.33408 Beta virt. eigenvalues -- 3.34442 3.36165 3.36361 3.39904 3.40808 Beta virt. eigenvalues -- 3.42829 3.43528 3.44837 3.46108 3.47042 Beta virt. eigenvalues -- 3.47856 3.48476 3.50207 3.51051 3.52457 Beta virt. eigenvalues -- 3.54469 3.55611 3.56819 3.57224 3.58261 Beta virt. eigenvalues -- 3.60093 3.60952 3.62165 3.64100 3.64548 Beta virt. eigenvalues -- 3.65694 3.68683 3.68933 3.70508 3.71862 Beta virt. eigenvalues -- 3.72621 3.73228 3.74742 3.76098 3.76752 Beta virt. eigenvalues -- 3.78856 3.79745 3.80430 3.81757 3.83365 Beta virt. eigenvalues -- 3.85930 3.87327 3.88025 3.88398 3.89822 Beta virt. eigenvalues -- 3.92283 3.95216 3.95658 3.97814 3.98213 Beta virt. eigenvalues -- 3.99594 4.01238 4.02495 4.03687 4.04872 Beta virt. eigenvalues -- 4.06175 4.07013 4.07319 4.08737 4.09643 Beta virt. eigenvalues -- 4.11000 4.12000 4.14569 4.15666 4.16757 Beta virt. eigenvalues -- 4.17527 4.19059 4.20843 4.22237 4.23236 Beta virt. eigenvalues -- 4.23502 4.24961 4.30205 4.30716 4.32951 Beta virt. eigenvalues -- 4.33433 4.33898 4.35098 4.39417 4.39787 Beta virt. eigenvalues -- 4.40772 4.41695 4.43866 4.44772 4.46852 Beta virt. eigenvalues -- 4.48577 4.49838 4.50773 4.51665 4.53441 Beta virt. eigenvalues -- 4.55301 4.56568 4.57831 4.59186 4.59650 Beta virt. eigenvalues -- 4.61373 4.61702 4.63300 4.65686 4.66773 Beta virt. eigenvalues -- 4.68974 4.69911 4.71356 4.72633 4.77365 Beta virt. eigenvalues -- 4.78394 4.78972 4.81553 4.83385 4.86181 Beta virt. eigenvalues -- 4.88370 4.90648 4.92240 4.92739 4.94030 Beta virt. eigenvalues -- 4.95618 4.97002 4.97502 4.99707 5.00760 Beta virt. eigenvalues -- 5.02852 5.05205 5.05830 5.06961 5.08082 Beta virt. eigenvalues -- 5.09127 5.10147 5.11669 5.14653 5.17348 Beta virt. eigenvalues -- 5.17570 5.18126 5.20625 5.22136 5.23610 Beta virt. eigenvalues -- 5.24322 5.26090 5.27384 5.29359 5.32081 Beta virt. eigenvalues -- 5.34972 5.36721 5.38835 5.40506 5.42738 Beta virt. eigenvalues -- 5.43894 5.47820 5.52445 5.53661 5.54093 Beta virt. eigenvalues -- 5.54696 5.58857 5.59969 5.64068 5.65776 Beta virt. eigenvalues -- 5.70086 5.73218 5.74274 5.83258 5.84261 Beta virt. eigenvalues -- 5.85945 5.89264 5.92342 5.93462 5.94231 Beta virt. eigenvalues -- 5.97165 5.98322 5.99458 6.00428 6.06258 Beta virt. eigenvalues -- 6.08644 6.12358 6.22563 6.23562 6.26179 Beta virt. eigenvalues -- 6.27485 6.30831 6.32125 6.39106 6.41522 Beta virt. eigenvalues -- 6.42277 6.45804 6.48308 6.49280 6.50097 Beta virt. eigenvalues -- 6.53900 6.55858 6.57171 6.59861 6.62240 Beta virt. eigenvalues -- 6.65100 6.66507 6.67963 6.68625 6.74215 Beta virt. eigenvalues -- 6.74837 6.79665 6.82591 6.82964 6.85004 Beta virt. eigenvalues -- 6.87826 6.91393 6.93229 6.95323 6.99137 Beta virt. eigenvalues -- 7.01190 7.04566 7.06910 7.09706 7.14479 Beta virt. eigenvalues -- 7.16098 7.18228 7.21648 7.23729 7.28595 Beta virt. eigenvalues -- 7.31177 7.40067 7.43694 7.46982 7.58125 Beta virt. eigenvalues -- 7.67088 7.78943 7.83205 7.92765 8.13139 Beta virt. eigenvalues -- 8.29754 8.31766 13.33014 14.77862 15.23007 Beta virt. eigenvalues -- 15.32987 17.19903 17.30228 17.72814 18.02801 Beta virt. eigenvalues -- 18.65820 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.370335 0.366059 -0.013510 -0.004641 0.046527 -0.013286 2 C 0.366059 6.210663 0.341339 0.465702 -0.162957 -0.187957 3 H -0.013510 0.341339 0.427844 -0.019712 -0.010908 0.000256 4 H -0.004641 0.465702 -0.019712 0.441957 -0.041025 -0.037642 5 C 0.046527 -0.162957 -0.010908 -0.041025 5.911324 0.469436 6 H -0.013286 -0.187957 0.000256 -0.037642 0.469436 0.698966 7 C -0.045589 0.014549 -0.009604 -0.021533 -0.284885 -0.117299 8 H 0.001927 0.037970 0.003848 -0.000296 -0.200734 -0.090444 9 C -0.004195 -0.071477 -0.002908 -0.000635 0.011851 0.041249 10 H -0.002375 -0.008999 -0.001311 0.001490 0.018901 0.005349 11 H -0.009009 -0.021583 -0.008106 -0.000571 -0.055543 0.001156 12 C 0.001902 -0.006372 -0.001303 -0.000753 -0.005948 0.002674 13 H 0.000047 0.001215 0.000320 -0.000020 0.006121 0.000034 14 H 0.000090 0.000938 0.000033 0.000127 0.008042 0.000011 15 H 0.000042 -0.000799 -0.000311 -0.000036 -0.000209 0.000222 16 O -0.002248 0.082789 0.016143 0.015695 -0.167023 -0.034971 17 O 0.007138 0.009946 -0.003369 -0.039081 -0.103034 0.025359 18 H -0.001250 -0.003805 -0.000008 0.001474 -0.006994 0.026845 19 O 0.009662 0.008862 -0.002108 0.009064 0.020296 -0.025094 20 O 0.008768 -0.008799 -0.000009 -0.000131 0.041547 -0.004266 7 8 9 10 11 12 1 H -0.045589 0.001927 -0.004195 -0.002375 -0.009009 0.001902 2 C 0.014549 0.037970 -0.071477 -0.008999 -0.021583 -0.006372 3 H -0.009604 0.003848 -0.002908 -0.001311 -0.008106 -0.001303 4 H -0.021533 -0.000296 -0.000635 0.001490 -0.000571 -0.000753 5 C -0.284885 -0.200734 0.011851 0.018901 -0.055543 -0.005948 6 H -0.117299 -0.090444 0.041249 0.005349 0.001156 0.002674 7 C 5.817324 0.398480 -0.113895 -0.069560 0.000669 0.038137 8 H 0.398480 0.670250 -0.132542 -0.007780 0.013530 -0.012150 9 C -0.113895 -0.132542 5.938821 0.408888 0.417988 -0.047893 10 H -0.069560 -0.007780 0.408888 0.386494 -0.025507 -0.031469 11 H 0.000669 0.013530 0.417988 -0.025507 0.557072 -0.069133 12 C 0.038137 -0.012150 -0.047893 -0.031469 -0.069133 5.987125 13 H -0.019195 -0.003846 0.012380 0.002896 -0.015467 0.379664 14 H -0.000197 -0.014278 0.005682 -0.003310 -0.008764 0.393574 15 H -0.007903 -0.001251 -0.033353 -0.004502 -0.004730 0.435266 16 O 0.036913 -0.003199 -0.004154 -0.013690 -0.006247 0.003826 17 O 0.000315 -0.002081 -0.009553 -0.001407 0.000477 -0.000068 18 H -0.005358 -0.003628 0.003436 0.000500 0.000578 -0.000304 19 O -0.064599 -0.074009 0.061633 0.001086 0.013876 -0.010460 20 O -0.134542 0.045085 -0.010847 -0.001034 -0.004210 -0.000146 13 14 15 16 17 18 1 H 0.000047 0.000090 0.000042 -0.002248 0.007138 -0.001250 2 C 0.001215 0.000938 -0.000799 0.082789 0.009946 -0.003805 3 H 0.000320 0.000033 -0.000311 0.016143 -0.003369 -0.000008 4 H -0.000020 0.000127 -0.000036 0.015695 -0.039081 0.001474 5 C 0.006121 0.008042 -0.000209 -0.167023 -0.103034 -0.006994 6 H 0.000034 0.000011 0.000222 -0.034971 0.025359 0.026845 7 C -0.019195 -0.000197 -0.007903 0.036913 0.000315 -0.005358 8 H -0.003846 -0.014278 -0.001251 -0.003199 -0.002081 -0.003628 9 C 0.012380 0.005682 -0.033353 -0.004154 -0.009553 0.003436 10 H 0.002896 -0.003310 -0.004502 -0.013690 -0.001407 0.000500 11 H -0.015467 -0.008764 -0.004730 -0.006247 0.000477 0.000578 12 C 0.379664 0.393574 0.435266 0.003826 -0.000068 -0.000304 13 H 0.353087 0.009166 -0.009674 -0.000283 0.000012 0.000004 14 H 0.009166 0.355396 0.004539 -0.000307 -0.000017 0.000033 15 H -0.009674 0.004539 0.364870 0.000560 -0.000009 -0.000037 16 O -0.000283 -0.000307 0.000560 8.667630 -0.145185 0.027488 17 O 0.000012 -0.000017 -0.000009 -0.145185 8.414122 0.176481 18 H 0.000004 0.000033 -0.000037 0.027488 0.176481 0.600480 19 O -0.010876 -0.001106 0.002154 0.010171 -0.001742 -0.000211 20 O 0.003037 -0.002136 -0.000793 -0.000891 0.000728 0.000466 19 20 1 H 0.009662 0.008768 2 C 0.008862 -0.008799 3 H -0.002108 -0.000009 4 H 0.009064 -0.000131 5 C 0.020296 0.041547 6 H -0.025094 -0.004266 7 C -0.064599 -0.134542 8 H -0.074009 0.045085 9 C 0.061633 -0.010847 10 H 0.001086 -0.001034 11 H 0.013876 -0.004210 12 C -0.010460 -0.000146 13 H -0.010876 0.003037 14 H -0.001106 -0.002136 15 H 0.002154 -0.000793 16 O 0.010171 -0.000891 17 O -0.001742 0.000728 18 H -0.000211 0.000466 19 O 8.552307 -0.234051 20 O -0.234051 8.688966 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000655 -0.000944 -0.000585 -0.001305 0.000352 0.000353 2 C -0.000944 0.004105 0.000036 -0.000391 -0.007287 -0.000746 3 H -0.000585 0.000036 -0.000226 0.000850 -0.003509 -0.000394 4 H -0.001305 -0.000391 0.000850 0.001927 -0.005601 -0.000487 5 C 0.000352 -0.007287 -0.003509 -0.005601 0.070085 0.001643 6 H 0.000353 -0.000746 -0.000394 -0.000487 0.001643 -0.004699 7 C 0.006224 0.000051 0.003581 0.004171 -0.008286 0.001397 8 H 0.000078 0.002003 0.000449 0.000453 -0.024230 -0.000985 9 C -0.000805 0.001146 -0.000434 0.000162 0.001614 -0.000883 10 H -0.000282 0.000380 0.000059 0.000133 -0.004249 -0.000252 11 H 0.001353 0.001153 0.000579 -0.000014 0.008635 0.000175 12 C -0.000160 -0.000264 0.000086 -0.000027 -0.004143 0.000013 13 H -0.000024 -0.000029 0.000007 -0.000029 -0.000612 0.000052 14 H -0.000030 -0.000037 -0.000036 0.000016 0.000242 -0.000062 15 H 0.000018 -0.000003 -0.000077 0.000048 0.001545 -0.000037 16 O -0.000240 -0.000386 0.000000 0.000618 -0.003249 0.000897 17 O 0.000142 0.000030 -0.000102 -0.000529 0.002539 -0.000025 18 H 0.000026 -0.000035 -0.000021 -0.000065 0.000180 0.000102 19 O -0.005772 0.002854 -0.000017 0.000885 -0.032053 -0.003633 20 O 0.001089 -0.002228 -0.000180 -0.000706 0.016760 0.005108 7 8 9 10 11 12 1 H 0.006224 0.000078 -0.000805 -0.000282 0.001353 -0.000160 2 C 0.000051 0.002003 0.001146 0.000380 0.001153 -0.000264 3 H 0.003581 0.000449 -0.000434 0.000059 0.000579 0.000086 4 H 0.004171 0.000453 0.000162 0.000133 -0.000014 -0.000027 5 C -0.008286 -0.024230 0.001614 -0.004249 0.008635 -0.004143 6 H 0.001397 -0.000985 -0.000883 -0.000252 0.000175 0.000013 7 C -0.026131 0.016409 -0.015916 0.001431 -0.000816 0.005328 8 H 0.016409 0.033147 -0.008875 0.001182 -0.001095 0.001040 9 C -0.015916 -0.008875 0.016685 -0.001144 -0.005509 -0.000860 10 H 0.001431 0.001182 -0.001144 -0.000595 0.004481 -0.001454 11 H -0.000816 -0.001095 -0.005509 0.004481 -0.013974 0.004395 12 C 0.005328 0.001040 -0.000860 -0.001454 0.004395 0.002707 13 H 0.001971 0.000916 -0.001650 -0.000299 0.001890 0.000680 14 H -0.004826 -0.001795 0.003967 0.000216 0.000943 -0.002857 15 H -0.009209 -0.001398 0.005628 0.000041 -0.002331 -0.003541 16 O 0.002559 0.000812 0.000626 -0.000213 0.000857 -0.000343 17 O -0.002797 -0.000480 0.000030 -0.000040 0.000037 -0.000031 18 H -0.000263 -0.000145 0.000016 -0.000005 -0.000012 0.000001 19 O 0.026364 -0.014319 0.015729 0.001195 -0.002794 -0.001651 20 O -0.012988 0.002508 -0.005065 -0.000266 0.000121 -0.000150 13 14 15 16 17 18 1 H -0.000024 -0.000030 0.000018 -0.000240 0.000142 0.000026 2 C -0.000029 -0.000037 -0.000003 -0.000386 0.000030 -0.000035 3 H 0.000007 -0.000036 -0.000077 0.000000 -0.000102 -0.000021 4 H -0.000029 0.000016 0.000048 0.000618 -0.000529 -0.000065 5 C -0.000612 0.000242 0.001545 -0.003249 0.002539 0.000180 6 H 0.000052 -0.000062 -0.000037 0.000897 -0.000025 0.000102 7 C 0.001971 -0.004826 -0.009209 0.002559 -0.002797 -0.000263 8 H 0.000916 -0.001795 -0.001398 0.000812 -0.000480 -0.000145 9 C -0.001650 0.003967 0.005628 0.000626 0.000030 0.000016 10 H -0.000299 0.000216 0.000041 -0.000213 -0.000040 -0.000005 11 H 0.001890 0.000943 -0.002331 0.000857 0.000037 -0.000012 12 C 0.000680 -0.002857 -0.003541 -0.000343 -0.000031 0.000001 13 H 0.001427 -0.001273 -0.002332 -0.000052 0.000006 0.000000 14 H -0.001273 0.001068 0.002015 -0.000078 -0.000012 0.000004 15 H -0.002332 0.002015 0.008338 0.000129 0.000001 0.000005 16 O -0.000052 -0.000078 0.000129 -0.002497 -0.000412 0.000141 17 O 0.000006 -0.000012 0.000001 -0.000412 0.003205 0.000220 18 H 0.000000 0.000004 0.000005 0.000141 0.000220 -0.000136 19 O -0.000012 0.003446 0.001932 0.000493 -0.000281 -0.000044 20 O 0.000425 -0.000510 -0.000345 -0.000617 0.000304 0.000046 19 20 1 H -0.005772 0.001089 2 C 0.002854 -0.002228 3 H -0.000017 -0.000180 4 H 0.000885 -0.000706 5 C -0.032053 0.016760 6 H -0.003633 0.005108 7 C 0.026364 -0.012988 8 H -0.014319 0.002508 9 C 0.015729 -0.005065 10 H 0.001195 -0.000266 11 H -0.002794 0.000121 12 C -0.001651 -0.000150 13 H -0.000012 0.000425 14 H 0.003446 -0.000510 15 H 0.001932 -0.000345 16 O 0.000493 -0.000617 17 O -0.000281 0.000304 18 H -0.000044 0.000046 19 O 0.435535 -0.150607 20 O -0.150607 0.865427 Mulliken charges and spin densities: 1 2 1 H 0.283606 -0.001166 2 C -1.067284 -0.000593 3 H 0.283384 0.000062 4 H 0.230566 0.000107 5 C 0.505214 0.010376 6 H 0.239403 -0.002464 7 C 0.587771 -0.011747 8 H 0.375147 0.005676 9 C -0.470475 0.004460 10 H 0.345340 0.000320 11 H 0.223523 -0.001926 12 C -1.056171 -0.001231 13 H 0.291380 0.001060 14 H 0.252482 0.000401 15 H 0.255952 0.000425 16 O -0.483018 -0.000957 17 O -0.329033 0.001806 18 H 0.183809 0.000016 19 O -0.264855 0.277252 20 O -0.386742 0.718125 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.269729 -0.001589 5 C 0.744617 0.007912 7 C 0.962918 -0.006071 9 C 0.098389 0.002853 12 C -0.256356 0.000654 16 O -0.483018 -0.000957 17 O -0.145224 0.001822 19 O -0.264855 0.277252 20 O -0.386742 0.718125 Electronic spatial extent (au): = 1468.9782 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4720 Y= -1.4126 Z= -0.4342 Tot= 1.5514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.1777 YY= -59.9893 ZZ= -50.7143 XY= -6.8806 XZ= 3.9403 YZ= 0.5920 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1161 YY= -4.6955 ZZ= 4.5795 XY= -6.8806 XZ= 3.9403 YZ= 0.5920 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.6277 YYY= -4.3034 ZZZ= -12.0084 XYY= -6.3818 XXY= 2.2101 XXZ= -17.7091 XZZ= -14.2530 YZZ= 0.9104 YYZ= 2.1904 XYZ= 0.0183 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1050.0905 YYYY= -511.6305 ZZZZ= -245.9022 XXXY= 5.2131 XXXZ= 69.8476 YYYX= -0.6050 YYYZ= 0.9529 ZZZX= 30.6219 ZZZY= 1.4274 XXYY= -276.5715 XXZZ= -182.9196 YYZZ= -124.6347 XXYZ= 1.3098 YYXZ= 6.9107 ZZXY= 8.7555 N-N= 4.957726285449D+02 E-N=-2.158207848339D+03 KE= 4.946823468527D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00006 0.27066 0.09658 0.09028 2 C(13) 0.00002 0.02356 0.00841 0.00786 3 H(1) 0.00017 0.76466 0.27285 0.25506 4 H(1) 0.00002 0.09509 0.03393 0.03172 5 C(13) 0.00532 5.98107 2.13419 1.99507 6 H(1) -0.00021 -0.94753 -0.33810 -0.31606 7 C(13) -0.00992 -11.15285 -3.97961 -3.72019 8 H(1) 0.00229 10.22154 3.64730 3.40954 9 C(13) 0.00075 0.84427 0.30126 0.28162 10 H(1) -0.00036 -1.62358 -0.57934 -0.54157 11 H(1) -0.00017 -0.74211 -0.26480 -0.24754 12 C(13) -0.00004 -0.04780 -0.01706 -0.01595 13 H(1) 0.00011 0.47700 0.17020 0.15911 14 H(1) 0.00010 0.42494 0.15163 0.14174 15 H(1) -0.00002 -0.07689 -0.02744 -0.02565 16 O(17) 0.00157 -0.95210 -0.33973 -0.31759 17 O(17) 0.00138 -0.83404 -0.29761 -0.27821 18 H(1) 0.00000 0.01196 0.00427 0.00399 19 O(17) 0.03994 -24.21222 -8.63952 -8.07633 20 O(17) 0.03784 -22.94028 -8.18566 -7.65205 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001060 -0.004201 0.003141 2 Atom 0.002293 -0.001078 -0.001214 3 Atom -0.000007 -0.000033 0.000040 4 Atom 0.001999 -0.001434 -0.000565 5 Atom 0.023092 -0.005583 -0.017509 6 Atom 0.012147 -0.004153 -0.007994 7 Atom -0.002117 0.011798 -0.009681 8 Atom -0.007011 0.010430 -0.003419 9 Atom -0.005646 0.009121 -0.003475 10 Atom -0.002069 0.004331 -0.002262 11 Atom -0.004194 0.005232 -0.001038 12 Atom -0.002398 0.005685 -0.003287 13 Atom 0.001093 0.003475 -0.004568 14 Atom -0.001834 0.003529 -0.001695 15 Atom -0.000916 0.002379 -0.001463 16 Atom -0.000511 -0.001766 0.002277 17 Atom 0.010029 -0.004662 -0.005367 18 Atom 0.001276 -0.000752 -0.000524 19 Atom 0.669502 -0.525583 -0.143918 20 Atom 1.341312 -1.070158 -0.271155 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001482 -0.006615 -0.001854 2 Atom 0.003382 -0.004080 -0.002189 3 Atom 0.002166 -0.002079 -0.002277 4 Atom 0.001289 -0.002191 -0.000696 5 Atom -0.005691 -0.000623 -0.001144 6 Atom 0.006497 0.000656 -0.001691 7 Atom 0.009528 0.003114 0.001241 8 Atom 0.007217 0.005049 0.010264 9 Atom 0.000683 0.000191 -0.004562 10 Atom 0.001381 -0.000167 -0.000676 11 Atom 0.000020 -0.000251 -0.005517 12 Atom -0.002639 0.000492 0.000664 13 Atom -0.006484 0.000263 -0.000610 14 Atom -0.002067 -0.000634 0.001717 15 Atom -0.001569 0.000218 -0.000518 16 Atom 0.003598 0.000259 0.000845 17 Atom 0.005372 0.001720 0.000237 18 Atom 0.001268 0.000739 0.000255 19 Atom -0.579789 -0.988706 0.448845 20 Atom -1.153367 -1.888967 0.779550 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0047 -2.501 -0.892 -0.834 0.4078 0.7491 0.5221 1 H(1) Bbb -0.0045 -2.417 -0.862 -0.806 0.6520 -0.6392 0.4078 Bcc 0.0092 4.917 1.755 1.640 -0.6392 -0.1741 0.7491 Baa -0.0039 -0.524 -0.187 -0.175 0.5619 -0.0322 0.8266 2 C(13) Bbb -0.0031 -0.414 -0.148 -0.138 -0.3534 0.8941 0.2750 Bcc 0.0070 0.938 0.335 0.313 0.7479 0.4467 -0.4910 Baa -0.0023 -1.225 -0.437 -0.409 -0.2519 0.7954 0.5512 3 H(1) Bbb -0.0021 -1.095 -0.391 -0.365 0.7840 -0.1662 0.5981 Bcc 0.0043 2.320 0.828 0.774 0.5674 0.5828 -0.5817 Baa -0.0019 -1.002 -0.357 -0.334 -0.4699 0.8078 -0.3560 4 H(1) Bbb -0.0018 -0.960 -0.342 -0.320 0.2869 0.5211 0.8038 Bcc 0.0037 1.961 0.700 0.654 0.8348 0.2756 -0.4766 Baa -0.0177 -2.369 -0.845 -0.790 0.0303 0.1085 0.9936 5 C(13) Bbb -0.0065 -0.876 -0.313 -0.292 0.1852 0.9763 -0.1122 Bcc 0.0242 3.245 1.158 1.083 0.9822 -0.1874 -0.0095 Baa -0.0092 -4.901 -1.749 -1.635 -0.1833 0.5176 0.8357 6 H(1) Bbb -0.0052 -2.793 -0.997 -0.932 -0.2744 0.7894 -0.5491 Bcc 0.0144 7.694 2.745 2.566 0.9440 0.3300 0.0027 Baa -0.0111 -1.489 -0.531 -0.497 -0.4554 0.1419 0.8789 7 C(13) Bbb -0.0058 -0.776 -0.277 -0.259 0.7630 -0.4465 0.4675 Bcc 0.0169 2.265 0.808 0.756 0.4587 0.8835 0.0951 Baa -0.0106 -5.642 -2.013 -1.882 0.8148 0.0033 -0.5797 8 H(1) Bbb -0.0083 -4.414 -1.575 -1.472 0.4829 -0.5571 0.6756 Bcc 0.0188 10.056 3.588 3.354 0.3207 0.8304 0.4555 Baa -0.0058 -0.784 -0.280 -0.261 0.9142 -0.1558 -0.3741 9 C(13) Bbb -0.0048 -0.641 -0.229 -0.214 0.4036 0.2673 0.8750 Bcc 0.0106 1.425 0.509 0.475 0.0363 0.9509 -0.3073 Baa -0.0024 -1.266 -0.452 -0.422 0.8268 -0.1148 0.5507 10 H(1) Bbb -0.0023 -1.234 -0.440 -0.412 -0.5251 0.1935 0.8288 Bcc 0.0047 2.500 0.892 0.834 0.2017 0.9744 -0.0997 Baa -0.0044 -2.364 -0.844 -0.789 0.6600 0.3715 0.6530 11 H(1) Bbb -0.0040 -2.141 -0.764 -0.714 0.7512 -0.3395 -0.5661 Bcc 0.0084 4.505 1.608 1.503 0.0114 0.8642 -0.5031 Baa -0.0039 -0.525 -0.187 -0.175 -0.6339 -0.2255 0.7398 12 C(13) Bbb -0.0026 -0.347 -0.124 -0.116 0.7203 0.1761 0.6709 Bcc 0.0065 0.872 0.311 0.291 -0.2815 0.9582 0.0508 Baa -0.0047 -2.503 -0.893 -0.835 0.3118 0.3146 0.8965 13 H(1) Bbb -0.0042 -2.249 -0.803 -0.750 0.7033 0.5580 -0.4404 Bcc 0.0089 4.752 1.696 1.585 -0.6388 0.7679 -0.0473 Baa -0.0025 -1.358 -0.484 -0.453 0.9493 0.2867 0.1288 14 H(1) Bbb -0.0022 -1.178 -0.420 -0.393 -0.0389 -0.2993 0.9534 Bcc 0.0048 2.536 0.905 0.846 -0.3119 0.9101 0.2730 Baa -0.0015 -0.827 -0.295 -0.276 0.8162 0.2577 -0.5171 15 H(1) Bbb -0.0015 -0.815 -0.291 -0.272 0.4447 0.2911 0.8470 Bcc 0.0031 1.641 0.586 0.547 -0.3688 0.9213 -0.1229 Baa -0.0048 0.349 0.125 0.116 -0.6367 0.7681 -0.0682 16 O(17) Bbb 0.0017 -0.120 -0.043 -0.040 -0.5388 -0.3798 0.7520 Bcc 0.0032 -0.229 -0.082 -0.076 0.5517 0.5155 0.6557 Baa -0.0065 0.471 0.168 0.157 -0.3227 0.8980 0.2990 17 O(17) Bbb -0.0054 0.394 0.140 0.131 0.0037 -0.3147 0.9492 Bcc 0.0120 -0.865 -0.309 -0.288 0.9465 0.3074 0.0982 Baa -0.0014 -0.733 -0.262 -0.244 -0.4580 0.8787 0.1348 18 H(1) Bbb -0.0007 -0.395 -0.141 -0.132 -0.1933 -0.2464 0.9497 Bcc 0.0021 1.128 0.403 0.376 0.8677 0.4089 0.2827 Baa -0.8421 60.934 21.743 20.325 0.2854 -0.5699 0.7706 19 O(17) Bbb -0.7434 53.791 19.194 17.943 0.5553 0.7536 0.3517 Bcc 1.5855 -114.724 -40.936 -38.268 0.7811 -0.3275 -0.5316 Baa -1.5466 111.913 39.933 37.330 -0.0107 0.8461 -0.5330 20 O(17) Bbb -1.5117 109.382 39.030 36.486 0.6129 0.4267 0.6651 Bcc 3.0583 -221.295 -78.963 -73.816 0.7901 -0.3195 -0.5231 --------------------------------------------------------------------------------- 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 -0.001764819 -0.002753781 -0.002289366 2 6 0.000601203 0.000032176 -0.000823424 3 1 -0.000347581 0.002892900 -0.002152119 4 1 0.003770629 -0.000720026 -0.000848576 5 6 -0.001371057 -0.005165377 -0.002652020 6 1 0.001055160 -0.002546510 0.001611854 7 6 0.002252044 0.005501993 0.002767730 8 1 -0.000632546 -0.000515495 0.003003729 9 6 -0.000314570 0.000546277 -0.000656366 10 1 0.002181273 0.003163410 0.000377918 11 1 -0.000412747 -0.000001347 -0.003720515 12 6 -0.000703457 0.000102686 0.000081159 13 1 -0.002937609 -0.002629298 -0.000427869 14 1 -0.000318777 0.000962040 0.004002026 15 1 -0.001875275 0.003484418 -0.001681322 16 8 -0.011685102 0.009391397 0.004410983 17 8 0.014702739 -0.002117223 -0.011377454 18 1 0.002514766 -0.001141766 0.011671330 19 8 -0.005638305 0.008845513 -0.013408467 20 8 0.000924032 -0.017331984 0.012110769 ------------------------------------------------------------------- Cartesian Forces: Max 0.017331984 RMS 0.005325162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021105344 RMS 0.003920230 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 --- 0.00230 0.00319 0.00438 0.00449 0.00542 Eigenvalues --- 0.00718 0.01185 0.03497 0.03705 0.03961 Eigenvalues --- 0.04716 0.04815 0.04825 0.05430 0.05532 Eigenvalues --- 0.05593 0.05779 0.07867 0.07980 0.08433 Eigenvalues --- 0.12267 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16929 0.17256 Eigenvalues --- 0.19261 0.19716 0.21923 0.25000 0.25000 Eigenvalues --- 0.28097 0.29077 0.29913 0.29992 0.33932 Eigenvalues --- 0.34002 0.34020 0.34035 0.34153 0.34165 Eigenvalues --- 0.34200 0.34281 0.34321 0.34414 0.35312 Eigenvalues --- 0.37357 0.39822 0.52397 0.61101 RFO step: Lambda=-3.69898651D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03559965 RMS(Int)= 0.00076199 Iteration 2 RMS(Cart)= 0.00069779 RMS(Int)= 0.00001031 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00001030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07072 -0.00394 0.00000 -0.01142 -0.01142 2.05930 R2 2.06859 -0.00355 0.00000 -0.01024 -0.01024 2.05835 R3 2.06637 -0.00392 0.00000 -0.01126 -0.01126 2.05511 R4 2.87980 -0.00646 0.00000 -0.02129 -0.02129 2.85851 R5 2.07445 -0.00317 0.00000 -0.00923 -0.00923 2.06522 R6 2.91927 -0.00810 0.00000 -0.02844 -0.02844 2.89083 R7 2.71796 -0.00942 0.00000 -0.02344 -0.02344 2.69452 R8 2.06791 -0.00304 0.00000 -0.00875 -0.00875 2.05916 R9 2.88137 -0.00721 0.00000 -0.02381 -0.02381 2.85756 R10 2.78471 -0.00960 0.00000 -0.02692 -0.02692 2.75779 R11 2.07271 -0.00385 0.00000 -0.01118 -0.01118 2.06153 R12 2.07296 -0.00370 0.00000 -0.01076 -0.01076 2.06220 R13 2.89844 -0.00642 0.00000 -0.02179 -0.02179 2.87664 R14 2.06995 -0.00393 0.00000 -0.01137 -0.01137 2.05858 R15 2.07327 -0.00409 0.00000 -0.01190 -0.01190 2.06137 R16 2.07052 -0.00429 0.00000 -0.01241 -0.01241 2.05811 R17 2.75311 -0.01750 0.00000 -0.04639 -0.04639 2.70672 R18 1.84221 -0.01198 0.00000 -0.02270 -0.02270 1.81950 R19 2.50079 -0.02111 0.00000 -0.03433 -0.03433 2.46646 A1 1.90078 0.00063 0.00000 0.00245 0.00243 1.90321 A2 1.89099 0.00049 0.00000 0.00365 0.00365 1.89464 A3 1.92528 -0.00068 0.00000 -0.00463 -0.00464 1.92065 A4 1.89012 0.00060 0.00000 0.00449 0.00449 1.89461 A5 1.94234 -0.00083 0.00000 -0.00542 -0.00543 1.93691 A6 1.91326 -0.00015 0.00000 -0.00013 -0.00013 1.91312 A7 1.92649 0.00052 0.00000 0.00340 0.00339 1.92988 A8 2.01610 -0.00195 0.00000 -0.01257 -0.01257 2.00353 A9 1.95637 0.00037 0.00000 0.00038 0.00034 1.95671 A10 1.86622 0.00056 0.00000 0.00268 0.00268 1.86890 A11 1.89072 -0.00009 0.00000 0.00625 0.00624 1.89696 A12 1.79972 0.00066 0.00000 0.00074 0.00071 1.80042 A13 1.89736 0.00040 0.00000 0.00201 0.00200 1.89936 A14 2.03132 -0.00165 0.00000 -0.01155 -0.01157 2.01975 A15 1.87509 0.00051 0.00000 0.00048 0.00044 1.87554 A16 1.94350 0.00055 0.00000 0.00314 0.00313 1.94663 A17 1.84903 0.00011 0.00000 0.00875 0.00875 1.85777 A18 1.85729 0.00022 0.00000 -0.00107 -0.00111 1.85618 A19 1.87201 0.00024 0.00000 -0.00036 -0.00035 1.87166 A20 1.90515 0.00002 0.00000 -0.00312 -0.00312 1.90203 A21 1.97540 -0.00130 0.00000 -0.00695 -0.00696 1.96844 A22 1.86200 -0.00009 0.00000 0.00327 0.00325 1.86525 A23 1.92390 0.00051 0.00000 0.00376 0.00375 1.92765 A24 1.92136 0.00066 0.00000 0.00384 0.00382 1.92517 A25 1.94519 -0.00056 0.00000 -0.00376 -0.00376 1.94143 A26 1.94015 -0.00061 0.00000 -0.00398 -0.00399 1.93616 A27 1.92947 -0.00021 0.00000 -0.00067 -0.00067 1.92880 A28 1.88430 0.00050 0.00000 0.00192 0.00190 1.88621 A29 1.88237 0.00046 0.00000 0.00333 0.00333 1.88570 A30 1.87988 0.00050 0.00000 0.00367 0.00367 1.88356 A31 1.87698 -0.00237 0.00000 -0.00935 -0.00935 1.86763 A32 1.74647 -0.00066 0.00000 -0.00406 -0.00406 1.74241 A33 1.96096 -0.00390 0.00000 -0.01537 -0.01537 1.94559 D1 -1.09074 0.00012 0.00000 -0.00096 -0.00095 -1.09170 D2 1.02860 -0.00015 0.00000 -0.00388 -0.00388 1.02473 D3 3.08314 -0.00038 0.00000 -0.01154 -0.01153 3.07161 D4 3.08061 0.00034 0.00000 0.00268 0.00268 3.08329 D5 -1.08323 0.00007 0.00000 -0.00023 -0.00025 -1.08347 D6 0.97130 -0.00016 0.00000 -0.00789 -0.00789 0.96341 D7 0.99014 0.00022 0.00000 0.00060 0.00061 0.99075 D8 3.10949 -0.00005 0.00000 -0.00231 -0.00232 3.10717 D9 -1.11917 -0.00029 0.00000 -0.00997 -0.00997 -1.12913 D10 3.12077 -0.00033 0.00000 -0.01836 -0.01835 3.10241 D11 0.90999 -0.00013 0.00000 -0.01526 -0.01525 0.89473 D12 -1.16883 0.00026 0.00000 -0.00690 -0.00690 -1.17572 D13 -1.01094 -0.00054 0.00000 -0.02040 -0.02039 -1.03134 D14 3.06146 -0.00034 0.00000 -0.01730 -0.01730 3.04417 D15 0.98265 0.00004 0.00000 -0.00893 -0.00894 0.97371 D16 0.98061 -0.00013 0.00000 -0.01204 -0.01205 0.96856 D17 -1.23017 0.00007 0.00000 -0.00895 -0.00895 -1.23912 D18 2.97420 0.00045 0.00000 -0.00058 -0.00059 2.97361 D19 1.16982 0.00077 0.00000 0.00193 0.00194 1.17176 D20 -0.96004 -0.00007 0.00000 -0.00687 -0.00687 -0.96691 D21 -2.93376 -0.00097 0.00000 -0.01269 -0.01270 -2.94647 D22 0.85523 -0.00004 0.00000 -0.00084 -0.00086 0.85438 D23 -1.15584 -0.00008 0.00000 -0.00291 -0.00291 -1.15875 D24 2.98105 -0.00005 0.00000 -0.00075 -0.00077 2.98029 D25 -1.33239 0.00028 0.00000 0.00318 0.00318 -1.32922 D26 2.93972 0.00024 0.00000 0.00112 0.00113 2.94085 D27 0.79343 0.00027 0.00000 0.00327 0.00327 0.79669 D28 2.94367 -0.00025 0.00000 -0.00820 -0.00820 2.93547 D29 0.93260 -0.00029 0.00000 -0.01026 -0.01025 0.92235 D30 -1.21369 -0.00026 0.00000 -0.00811 -0.00811 -1.22180 D31 -1.33445 -0.00061 0.00000 0.00788 0.00787 -1.32658 D32 0.69126 0.00015 0.00000 0.01471 0.01471 0.70598 D33 2.76150 0.00094 0.00000 0.02210 0.02211 2.78361 D34 1.05704 -0.00015 0.00000 -0.00387 -0.00387 1.05318 D35 -1.04594 0.00001 0.00000 -0.00103 -0.00103 -1.04697 D36 -3.13283 -0.00008 0.00000 -0.00260 -0.00260 -3.13543 D37 -3.12968 -0.00036 0.00000 -0.00635 -0.00636 -3.13604 D38 1.05052 -0.00019 0.00000 -0.00351 -0.00352 1.04700 D39 -1.03637 -0.00028 0.00000 -0.00509 -0.00510 -1.04146 D40 -1.08025 0.00024 0.00000 0.00224 0.00225 -1.07800 D41 3.09995 0.00041 0.00000 0.00508 0.00509 3.10504 D42 1.01306 0.00032 0.00000 0.00351 0.00352 1.01658 D43 2.00949 -0.00077 0.00000 -0.08488 -0.08488 1.92460 Item Value Threshold Converged? Maximum Force 0.021105 0.000450 NO RMS Force 0.003920 0.000300 NO Maximum Displacement 0.135010 0.001800 NO RMS Displacement 0.035584 0.001200 NO Predicted change in Energy=-1.886839D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.601578 1.095568 2.046661 2 6 0 -1.200352 0.327448 1.557801 3 1 0 -0.985826 -0.636515 2.017337 4 1 0 -2.251892 0.557995 1.712108 5 6 0 -0.898711 0.299964 0.075776 6 1 0 -1.171529 1.250529 -0.389367 7 6 0 0.565670 0.031569 -0.275965 8 1 0 0.665463 -0.006919 -1.360365 9 6 0 1.187301 -1.179764 0.381960 10 1 0 0.501461 -2.015257 0.234745 11 1 0 1.249350 -1.006706 1.457633 12 6 0 2.562021 -1.515011 -0.179295 13 1 0 3.259272 -0.690746 -0.033973 14 1 0 2.505765 -1.726213 -1.248006 15 1 0 2.971895 -2.394679 0.315012 16 8 0 -1.591227 -0.751538 -0.593474 17 8 0 -2.986888 -0.433765 -0.541166 18 1 0 -3.144237 -0.230945 -1.469156 19 8 0 1.341442 1.184563 0.169588 20 8 0 1.191569 2.201145 -0.635166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089735 0.000000 3 H 1.774434 1.089230 0.000000 4 H 1.767610 1.087519 1.767185 0.000000 5 C 2.146080 1.512660 2.157369 2.138986 0.000000 6 H 2.506609 2.155080 3.063927 2.462313 1.092869 7 C 2.808764 2.563021 2.848282 3.488297 1.529761 8 H 3.798512 3.479764 3.812088 4.274363 2.145535 9 C 3.338930 3.058624 2.773455 4.076414 2.575808 10 H 3.765231 3.183537 2.700108 4.047861 2.710350 11 H 2.862245 2.791244 2.333735 3.843403 2.868986 12 C 4.666730 4.535153 4.264290 5.572120 3.916103 13 H 4.735623 4.843420 4.715047 5.914481 4.275790 14 H 5.335996 5.081868 4.903173 6.051048 4.177110 15 H 5.286789 5.134408 4.653236 6.161016 4.722280 16 O 3.370685 2.438233 2.682550 2.732593 1.425879 17 O 3.837370 2.859514 3.254427 2.569252 2.297707 18 H 4.537149 3.640461 4.120541 3.396932 2.776881 19 O 2.703082 3.020348 3.485208 3.960304 2.410312 20 O 3.410261 3.747150 4.452992 4.479628 2.913624 6 7 8 9 10 6 H 0.000000 7 C 2.125226 0.000000 8 H 2.428694 1.089662 0.000000 9 C 3.473521 1.512157 2.164157 0.000000 10 H 3.722065 2.110555 2.569959 1.090915 0.000000 11 H 3.790405 2.133259 3.046573 1.091270 1.752702 12 C 4.650994 2.527187 2.695589 1.522253 2.160459 13 H 4.850449 2.799249 2.992454 2.169148 3.071166 14 H 4.808404 2.792603 2.520973 2.166505 2.509847 15 H 5.563421 3.467831 3.718590 2.159925 2.500690 16 O 2.055744 2.316521 2.497044 2.975746 2.581138 17 O 2.481012 3.592706 3.767353 4.339646 3.907906 18 H 2.693007 3.905897 3.817832 4.805113 4.402064 19 O 2.575229 1.459361 2.053615 2.378845 3.308876 20 O 2.558969 2.286447 2.382908 3.530597 4.360165 11 12 13 14 15 11 H 0.000000 12 C 2.158938 0.000000 13 H 2.522797 1.089353 0.000000 14 H 3.068672 1.090832 1.764608 0.000000 15 H 2.489822 1.089106 1.762885 1.762711 0.000000 16 O 3.512979 4.243101 4.883040 4.261894 4.934302 17 O 4.719022 5.664842 6.271986 5.686764 6.331297 18 H 5.335870 5.989487 6.578457 5.848697 6.728453 19 O 2.543462 2.983158 2.690036 3.440616 3.935797 20 O 3.830595 3.986951 3.605532 4.186505 5.019362 16 17 18 19 20 16 O 0.000000 17 O 1.432336 0.000000 18 H 1.857331 0.962839 0.000000 19 O 3.596011 4.675318 4.981010 0.000000 20 O 4.057590 4.940759 5.040815 1.305194 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.595770 1.070493 2.066475 2 6 0 -1.195979 0.310145 1.567333 3 1 0 -0.981003 -0.660757 2.011807 4 1 0 -2.247069 0.538863 1.727319 5 6 0 -0.897463 0.304893 0.084431 6 1 0 -1.170748 1.262513 -0.365729 7 6 0 0.566033 0.041106 -0.274407 8 1 0 0.663530 0.018949 -1.359472 9 6 0 1.188396 -1.180337 0.363840 10 1 0 0.501803 -2.013167 0.205470 11 1 0 1.252795 -1.023575 1.441870 12 6 0 2.561757 -1.507761 -0.205308 13 1 0 3.259751 -0.686134 -0.049025 14 1 0 2.503145 -1.702770 -1.276966 15 1 0 2.972197 -2.394999 0.274794 16 8 0 -1.591943 -0.736033 -0.599162 17 8 0 -2.987321 -0.418386 -0.539122 18 1 0 -3.146509 -0.201494 -1.463609 19 8 0 1.343354 1.186850 0.186872 20 8 0 1.192336 2.215545 -0.602121 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0743226 1.0591143 0.8659266 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 501.4810259325 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 = 501.4690777345 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.87D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006167 -0.001204 -0.001219 Ang= -0.73 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) = -497.861652146 A.U. after 17 cycles NFock= 17 Conv=0.40D-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 -0.000074090 -0.000071635 0.000212871 2 6 -0.000579286 0.000663760 0.000717886 3 1 -0.000289741 0.000187480 0.000006330 4 1 0.000179001 0.000058893 0.000398798 5 6 0.000817606 -0.003768918 -0.001907579 6 1 -0.000233915 0.000351636 -0.000035213 7 6 0.002151703 0.002647741 0.003250111 8 1 0.000270598 -0.000237123 -0.000101169 9 6 -0.000201526 -0.001236365 -0.000504054 10 1 0.000204873 -0.000200256 0.000300780 11 1 0.000128345 -0.000071794 -0.000146718 12 6 0.000123312 -0.000581544 0.000295598 13 1 0.000138094 -0.000038583 -0.000066439 14 1 0.000087474 -0.000015439 -0.000000087 15 1 0.000353250 0.000066632 -0.000196388 16 8 -0.004830767 0.003806749 0.002816917 17 8 0.004462148 -0.002529101 -0.003417932 18 1 -0.002114354 0.000388905 0.000839559 19 8 -0.002051657 0.002109769 -0.005708289 20 8 0.001458931 -0.001530808 0.003245017 ------------------------------------------------------------------- Cartesian Forces: Max 0.005708289 RMS 0.001782798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005586149 RMS 0.001072918 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= -1.85D-03 DEPred=-1.89D-03 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 5.0454D-01 4.2641D-01 Trust test= 9.78D-01 RLast= 1.42D-01 DXMaxT set to 4.26D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00319 0.00438 0.00449 0.00547 Eigenvalues --- 0.00717 0.01185 0.03539 0.03765 0.04035 Eigenvalues --- 0.04780 0.04833 0.04973 0.05470 0.05550 Eigenvalues --- 0.05646 0.05799 0.07774 0.07880 0.08376 Eigenvalues --- 0.12209 0.15709 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16132 0.16783 0.17100 Eigenvalues --- 0.19237 0.19641 0.21930 0.24067 0.25054 Eigenvalues --- 0.28442 0.29296 0.29956 0.31200 0.33915 Eigenvalues --- 0.34008 0.34027 0.34080 0.34158 0.34187 Eigenvalues --- 0.34248 0.34303 0.34381 0.34743 0.35978 Eigenvalues --- 0.37081 0.40448 0.52332 0.58340 RFO step: Lambda=-5.29505174D-04 EMin= 2.30045332D-03 Quartic linear search produced a step of -0.01810. Iteration 1 RMS(Cart)= 0.01698274 RMS(Int)= 0.00021471 Iteration 2 RMS(Cart)= 0.00023616 RMS(Int)= 0.00001399 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05930 0.00000 0.00021 -0.00180 -0.00159 2.05771 R2 2.05835 -0.00022 0.00019 -0.00225 -0.00207 2.05628 R3 2.05511 -0.00010 0.00020 -0.00208 -0.00187 2.05324 R4 2.85851 0.00148 0.00039 0.00145 0.00183 2.86034 R5 2.06522 0.00038 0.00017 -0.00037 -0.00020 2.06502 R6 2.89083 0.00230 0.00051 0.00353 0.00404 2.89487 R7 2.69452 -0.00013 0.00042 -0.00404 -0.00361 2.69091 R8 2.05916 0.00013 0.00016 -0.00100 -0.00084 2.05832 R9 2.85756 0.00187 0.00043 0.00235 0.00278 2.86035 R10 2.75779 -0.00061 0.00049 -0.00595 -0.00546 2.75233 R11 2.06153 -0.00002 0.00020 -0.00182 -0.00161 2.05992 R12 2.06220 -0.00015 0.00019 -0.00213 -0.00194 2.06027 R13 2.87664 0.00075 0.00039 -0.00094 -0.00054 2.87610 R14 2.05858 0.00005 0.00021 -0.00165 -0.00145 2.05713 R15 2.06137 0.00000 0.00022 -0.00189 -0.00167 2.05970 R16 2.05811 -0.00001 0.00022 -0.00199 -0.00177 2.05634 R17 2.70672 -0.00286 0.00084 -0.01483 -0.01399 2.69273 R18 1.81950 -0.00038 0.00041 -0.00430 -0.00389 1.81561 R19 2.46646 -0.00336 0.00062 -0.01082 -0.01020 2.45626 A1 1.90321 -0.00015 -0.00004 -0.00042 -0.00047 1.90274 A2 1.89464 -0.00036 -0.00007 -0.00149 -0.00156 1.89308 A3 1.92065 0.00023 0.00008 0.00076 0.00084 1.92149 A4 1.89461 -0.00033 -0.00008 -0.00149 -0.00157 1.89305 A5 1.93691 0.00008 0.00010 -0.00043 -0.00033 1.93658 A6 1.91312 0.00050 0.00000 0.00300 0.00300 1.91612 A7 1.92988 -0.00023 -0.00006 -0.00640 -0.00646 1.92342 A8 2.00353 0.00024 0.00023 0.00214 0.00232 2.00585 A9 1.95671 -0.00015 -0.00001 0.00338 0.00332 1.96003 A10 1.86890 -0.00028 -0.00005 -0.00412 -0.00416 1.86473 A11 1.89696 -0.00023 -0.00011 -0.00389 -0.00399 1.89297 A12 1.80042 0.00066 -0.00001 0.00924 0.00919 1.80962 A13 1.89936 -0.00019 -0.00004 -0.00492 -0.00495 1.89441 A14 2.01975 0.00037 0.00021 0.00282 0.00297 2.02272 A15 1.87554 0.00029 -0.00001 0.00749 0.00744 1.88298 A16 1.94663 -0.00044 -0.00006 -0.00778 -0.00784 1.93879 A17 1.85777 -0.00027 -0.00016 -0.00372 -0.00385 1.85393 A18 1.85618 0.00023 0.00002 0.00654 0.00652 1.86270 A19 1.87166 0.00019 0.00001 0.00348 0.00349 1.87515 A20 1.90203 -0.00014 0.00006 -0.00132 -0.00126 1.90077 A21 1.96844 0.00038 0.00013 0.00112 0.00124 1.96968 A22 1.86525 0.00000 -0.00006 -0.00105 -0.00111 1.86415 A23 1.92765 -0.00029 -0.00007 -0.00086 -0.00093 1.92672 A24 1.92517 -0.00015 -0.00007 -0.00138 -0.00145 1.92372 A25 1.94143 0.00009 0.00007 -0.00026 -0.00019 1.94123 A26 1.93616 0.00000 0.00007 -0.00079 -0.00072 1.93544 A27 1.92880 0.00055 0.00001 0.00357 0.00358 1.93238 A28 1.88621 -0.00011 -0.00003 -0.00103 -0.00107 1.88514 A29 1.88570 -0.00031 -0.00006 -0.00107 -0.00113 1.88456 A30 1.88356 -0.00024 -0.00007 -0.00052 -0.00059 1.88297 A31 1.86763 0.00559 0.00017 0.02040 0.02056 1.88819 A32 1.74241 0.00414 0.00007 0.02466 0.02473 1.76714 A33 1.94559 0.00474 0.00028 0.01612 0.01639 1.96198 D1 -1.09170 -0.00014 0.00002 -0.01505 -0.01503 -1.10673 D2 1.02473 -0.00051 0.00007 -0.02385 -0.02378 1.00095 D3 3.07161 0.00042 0.00021 -0.00787 -0.00766 3.06395 D4 3.08329 -0.00015 -0.00005 -0.01474 -0.01479 3.06850 D5 -1.08347 -0.00052 0.00000 -0.02354 -0.02353 -1.10701 D6 0.96341 0.00040 0.00014 -0.00756 -0.00742 0.95599 D7 0.99075 -0.00012 -0.00001 -0.01456 -0.01457 0.97618 D8 3.10717 -0.00049 0.00004 -0.02336 -0.02331 3.08386 D9 -1.12913 0.00043 0.00018 -0.00738 -0.00720 -1.13633 D10 3.10241 0.00014 0.00033 -0.01190 -0.01155 3.09086 D11 0.89473 0.00062 0.00028 0.00065 0.00094 0.89568 D12 -1.17572 -0.00012 0.00012 -0.01483 -0.01470 -1.19043 D13 -1.03134 -0.00020 0.00037 -0.02182 -0.02144 -1.05278 D14 3.04417 0.00028 0.00031 -0.00927 -0.00894 3.03523 D15 0.97371 -0.00046 0.00016 -0.02475 -0.02459 0.94912 D16 0.96856 -0.00027 0.00022 -0.02370 -0.02350 0.94506 D17 -1.23912 0.00021 0.00016 -0.01115 -0.01100 -1.25012 D18 2.97361 -0.00053 0.00001 -0.02663 -0.02665 2.94696 D19 1.17176 -0.00047 -0.00004 -0.01323 -0.01329 1.15848 D20 -0.96691 0.00007 0.00012 -0.00465 -0.00453 -0.97144 D21 -2.94647 0.00017 0.00023 -0.00277 -0.00252 -2.94899 D22 0.85438 -0.00043 0.00002 -0.02306 -0.02305 0.83133 D23 -1.15875 -0.00045 0.00005 -0.02300 -0.02295 -1.18170 D24 2.98029 -0.00042 0.00001 -0.02104 -0.02103 2.95926 D25 -1.32922 -0.00008 -0.00006 -0.01184 -0.01190 -1.34112 D26 2.94085 -0.00011 -0.00002 -0.01178 -0.01181 2.92904 D27 0.79669 -0.00007 -0.00006 -0.00982 -0.00988 0.78681 D28 2.93547 0.00033 0.00015 -0.00718 -0.00703 2.92845 D29 0.92235 0.00031 0.00019 -0.00713 -0.00693 0.91542 D30 -1.22180 0.00034 0.00015 -0.00517 -0.00501 -1.22681 D31 -1.32658 0.00043 -0.00014 0.02161 0.02150 -1.30509 D32 0.70598 0.00021 -0.00027 0.01772 0.01745 0.72342 D33 2.78361 -0.00031 -0.00040 0.01014 0.00971 2.79332 D34 1.05318 -0.00016 0.00007 -0.00688 -0.00681 1.04636 D35 -1.04697 -0.00007 0.00002 -0.00486 -0.00485 -1.05181 D36 -3.13543 -0.00012 0.00005 -0.00603 -0.00598 -3.14141 D37 -3.13604 0.00013 0.00012 -0.00229 -0.00217 -3.13821 D38 1.04700 0.00022 0.00006 -0.00027 -0.00021 1.04679 D39 -1.04146 0.00017 0.00009 -0.00143 -0.00134 -1.04280 D40 -1.07800 -0.00014 -0.00004 -0.00496 -0.00500 -1.08300 D41 3.10504 -0.00005 -0.00009 -0.00294 -0.00303 3.10201 D42 1.01658 -0.00010 -0.00006 -0.00410 -0.00417 1.01241 D43 1.92460 -0.00007 0.00154 -0.02788 -0.02634 1.89826 Item Value Threshold Converged? Maximum Force 0.005586 0.000450 NO RMS Force 0.001073 0.000300 NO Maximum Displacement 0.059288 0.001800 NO RMS Displacement 0.016913 0.001200 NO Predicted change in Energy=-2.679355D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.601962 1.077295 2.055529 2 6 0 -1.210554 0.323111 1.559031 3 1 0 -1.017200 -0.645484 2.015625 4 1 0 -2.257443 0.571775 1.709805 5 6 0 -0.898615 0.295511 0.078151 6 1 0 -1.166647 1.249820 -0.381834 7 6 0 0.570607 0.033390 -0.267390 8 1 0 0.668042 -0.016099 -1.351108 9 6 0 1.199089 -1.175661 0.391611 10 1 0 0.511309 -2.011673 0.264032 11 1 0 1.277646 -0.992814 1.463539 12 6 0 2.564965 -1.519883 -0.184824 13 1 0 3.264121 -0.694666 -0.061462 14 1 0 2.492487 -1.743943 -1.249026 15 1 0 2.983976 -2.392296 0.312610 16 8 0 -1.595140 -0.744004 -0.601510 17 8 0 -2.988150 -0.446981 -0.559948 18 1 0 -3.156658 -0.209937 -1.475652 19 8 0 1.343814 1.191991 0.158170 20 8 0 1.185281 2.211269 -0.632660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088894 0.000000 3 H 1.772564 1.088136 0.000000 4 H 1.765133 1.086528 1.764497 0.000000 5 C 2.146909 1.513629 2.157160 2.141268 0.000000 6 H 2.507862 2.151203 3.059791 2.454492 1.092764 7 C 2.803678 2.567545 2.862544 3.492424 1.531901 8 H 3.796525 3.480387 3.817206 4.274722 2.143431 9 C 3.329898 3.068479 2.798293 4.091305 2.581272 10 H 3.740396 3.176956 2.696459 4.053449 2.710265 11 H 2.858099 2.816366 2.385740 3.873686 2.883608 12 C 4.668398 4.548867 4.294001 5.587510 3.919336 13 H 4.750589 4.866681 4.758825 5.935396 4.281158 14 H 5.334331 5.086296 4.917566 6.056324 4.173768 15 H 5.285336 5.149862 4.686258 6.181451 4.727979 16 O 3.370964 2.440201 2.681999 2.740821 1.423966 17 O 3.854613 2.871056 3.249250 2.592986 2.307514 18 H 4.544522 3.644278 4.117766 3.400999 2.787210 19 O 2.720142 3.040092 3.521482 3.970049 2.416312 20 O 3.421476 3.756152 4.474972 4.475202 2.918562 6 7 8 9 10 6 H 0.000000 7 C 2.123877 0.000000 8 H 2.430664 1.089215 0.000000 9 C 3.475324 1.513630 2.159552 0.000000 10 H 3.724247 2.113814 2.572073 1.090062 0.000000 11 H 3.795969 2.132866 3.041025 1.090246 1.750476 12 C 4.651343 2.529216 2.686987 1.521967 2.158896 13 H 4.849265 2.797765 2.977124 2.168177 3.068946 14 H 4.806652 2.795737 2.514849 2.165066 2.507207 15 H 5.565512 3.470547 3.711848 2.161542 2.502262 16 O 2.051146 2.325175 2.492737 2.996720 2.606391 17 O 2.495743 3.602929 3.765546 4.355388 3.920895 18 H 2.699532 3.925763 3.831633 4.836509 4.441479 19 O 2.568533 1.456470 2.047942 2.383530 3.311757 20 O 2.553206 2.292249 2.396846 3.538448 4.369387 11 12 13 14 15 11 H 0.000000 12 C 2.156871 0.000000 13 H 2.522024 1.088587 0.000000 14 H 3.065622 1.089946 1.762586 0.000000 15 H 2.488925 1.088170 1.760783 1.760860 0.000000 16 O 3.546722 4.252304 4.889428 4.257681 4.951846 17 O 4.752836 5.668238 6.277000 5.674003 6.341285 18 H 5.377248 6.009922 6.592519 5.858103 6.757807 19 O 2.545926 2.993846 2.700980 3.452442 3.944755 20 O 3.829978 4.003196 3.618329 4.210985 5.032062 16 17 18 19 20 16 O 0.000000 17 O 1.424930 0.000000 18 H 1.867536 0.960780 0.000000 19 O 3.600367 4.686985 4.988889 0.000000 20 O 4.057752 4.948647 5.042351 1.299797 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.591146 1.050527 2.079196 2 6 0 -1.202615 0.304872 1.573435 3 1 0 -1.008466 -0.670976 2.013966 4 1 0 -2.248597 0.552239 1.732413 5 6 0 -0.896796 0.300202 0.091029 6 1 0 -1.165651 1.261898 -0.352808 7 6 0 0.570701 0.041996 -0.264644 8 1 0 0.663625 0.009428 -1.349399 9 6 0 1.200536 -1.177914 0.372696 10 1 0 0.511305 -2.011097 0.234848 11 1 0 1.283702 -1.012005 1.447029 12 6 0 2.563646 -1.514478 -0.214703 13 1 0 3.264224 -0.692035 -0.081288 14 1 0 2.486545 -1.721723 -1.281983 15 1 0 2.983725 -2.395034 0.267240 16 8 0 -1.597268 -0.727780 -0.601987 17 8 0 -2.989763 -0.429982 -0.550019 18 1 0 -3.161768 -0.178411 -1.461185 19 8 0 1.346942 1.192958 0.175856 20 8 0 1.186297 2.224695 -0.598214 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0622393 1.0549411 0.8624592 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 500.9784602943 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 = 500.9665175676 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.94D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000577 -0.000251 -0.000517 Ang= -0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.861889780 A.U. after 15 cycles NFock= 15 Conv=0.73D-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 0.000362579 0.000380272 0.000326017 2 6 0.000071227 0.000003667 0.000061150 3 1 0.000138462 -0.000611484 0.000349157 4 1 -0.000546084 0.000143008 0.000159777 5 6 -0.000860263 -0.000031424 -0.000687873 6 1 0.000018611 0.000848077 -0.000208466 7 6 -0.000202191 0.000596958 -0.000297243 8 1 -0.000105114 -0.000229957 -0.000829918 9 6 0.000090457 0.000165792 0.000158797 10 1 -0.000446474 -0.000242448 -0.000081824 11 1 -0.000038610 0.000066711 0.000783698 12 6 -0.000068729 -0.000020024 0.000001884 13 1 0.000474277 0.000425711 0.000045220 14 1 0.000036713 -0.000157433 -0.000602852 15 1 0.000283254 -0.000441087 0.000247757 16 8 -0.000651761 -0.000340358 -0.000238543 17 8 0.001470266 -0.000706351 0.002145564 18 1 0.000037598 0.000601957 -0.001763003 19 8 0.000135713 -0.000866714 0.000854381 20 8 -0.000199933 0.000415125 -0.000423682 ------------------------------------------------------------------- Cartesian Forces: Max 0.002145564 RMS 0.000574104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001822103 RMS 0.000398213 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= -2.38D-04 DEPred=-2.68D-04 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 7.1712D-01 3.2080D-01 Trust test= 8.87D-01 RLast= 1.07D-01 DXMaxT set to 4.26D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00319 0.00436 0.00445 0.00525 Eigenvalues --- 0.00713 0.01178 0.03536 0.03784 0.04044 Eigenvalues --- 0.04748 0.04831 0.05223 0.05476 0.05530 Eigenvalues --- 0.05641 0.05779 0.07763 0.07871 0.08400 Eigenvalues --- 0.12234 0.15843 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16029 0.16148 0.17080 0.17330 Eigenvalues --- 0.19332 0.19723 0.21934 0.24623 0.25096 Eigenvalues --- 0.28591 0.29250 0.29974 0.30165 0.33929 Eigenvalues --- 0.34007 0.34036 0.34086 0.34159 0.34186 Eigenvalues --- 0.34239 0.34304 0.34397 0.35534 0.36252 Eigenvalues --- 0.37104 0.40419 0.53974 0.59216 RFO step: Lambda=-6.62522690D-05 EMin= 2.29810419D-03 Quartic linear search produced a step of -0.09315. Iteration 1 RMS(Cart)= 0.01132358 RMS(Int)= 0.00040177 Iteration 2 RMS(Cart)= 0.00038314 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05771 0.00061 0.00015 0.00130 0.00144 2.05915 R2 2.05628 0.00072 0.00019 0.00145 0.00164 2.05792 R3 2.05324 0.00058 0.00017 0.00114 0.00131 2.05455 R4 2.86034 0.00087 -0.00017 0.00303 0.00286 2.86321 R5 2.06502 0.00082 0.00002 0.00215 0.00217 2.06720 R6 2.89487 0.00004 -0.00038 0.00105 0.00067 2.89554 R7 2.69091 -0.00016 0.00034 -0.00110 -0.00076 2.69014 R8 2.05832 0.00083 0.00008 0.00200 0.00208 2.06040 R9 2.86035 0.00054 -0.00026 0.00225 0.00199 2.86234 R10 2.75233 -0.00027 0.00051 -0.00181 -0.00130 2.75103 R11 2.05992 0.00048 0.00015 0.00093 0.00108 2.06100 R12 2.06027 0.00078 0.00018 0.00166 0.00184 2.06211 R13 2.87610 0.00081 0.00005 0.00243 0.00248 2.87858 R14 2.05713 0.00063 0.00013 0.00137 0.00151 2.05864 R15 2.05970 0.00062 0.00016 0.00130 0.00145 2.06115 R16 2.05634 0.00058 0.00016 0.00116 0.00132 2.05767 R17 2.69273 -0.00148 0.00130 -0.00649 -0.00519 2.68754 R18 1.81561 0.00182 0.00036 0.00233 0.00269 1.81830 R19 2.45626 0.00061 0.00095 -0.00123 -0.00028 2.45598 A1 1.90274 -0.00007 0.00004 -0.00077 -0.00072 1.90202 A2 1.89308 -0.00005 0.00015 -0.00051 -0.00036 1.89272 A3 1.92149 0.00003 -0.00008 0.00025 0.00017 1.92165 A4 1.89305 -0.00006 0.00015 -0.00049 -0.00035 1.89270 A5 1.93658 0.00004 0.00003 0.00008 0.00011 1.93670 A6 1.91612 0.00011 -0.00028 0.00139 0.00112 1.91724 A7 1.92342 -0.00003 0.00060 -0.00025 0.00035 1.92377 A8 2.00585 -0.00015 -0.00022 -0.00177 -0.00199 2.00386 A9 1.96003 0.00024 -0.00031 0.00084 0.00053 1.96056 A10 1.86473 0.00013 0.00039 -0.00016 0.00023 1.86496 A11 1.89297 0.00019 0.00037 0.00319 0.00356 1.89653 A12 1.80962 -0.00038 -0.00086 -0.00166 -0.00252 1.80710 A13 1.89441 0.00000 0.00046 -0.00026 0.00020 1.89461 A14 2.02272 -0.00017 -0.00028 -0.00145 -0.00172 2.02100 A15 1.88298 0.00010 -0.00069 0.00073 0.00004 1.88302 A16 1.93879 0.00014 0.00073 -0.00024 0.00049 1.93928 A17 1.85393 0.00019 0.00036 0.00288 0.00324 1.85717 A18 1.86270 -0.00023 -0.00061 -0.00123 -0.00184 1.86086 A19 1.87515 -0.00020 -0.00032 -0.00111 -0.00143 1.87372 A20 1.90077 -0.00002 0.00012 0.00000 0.00011 1.90088 A21 1.96968 0.00015 -0.00012 0.00101 0.00089 1.97058 A22 1.86415 -0.00001 0.00010 -0.00078 -0.00068 1.86347 A23 1.92672 0.00008 0.00009 0.00039 0.00047 1.92720 A24 1.92372 -0.00002 0.00014 0.00036 0.00049 1.92422 A25 1.94123 0.00009 0.00002 0.00050 0.00051 1.94174 A26 1.93544 0.00009 0.00007 0.00043 0.00050 1.93594 A27 1.93238 0.00004 -0.00033 0.00092 0.00059 1.93298 A28 1.88514 -0.00008 0.00010 -0.00054 -0.00044 1.88470 A29 1.88456 -0.00009 0.00011 -0.00089 -0.00078 1.88378 A30 1.88297 -0.00007 0.00005 -0.00052 -0.00047 1.88250 A31 1.88819 -0.00096 -0.00192 0.00096 -0.00095 1.88724 A32 1.76714 -0.00059 -0.00230 0.00198 -0.00032 1.76682 A33 1.96198 -0.00035 -0.00153 0.00227 0.00074 1.96272 D1 -1.10673 0.00009 0.00140 -0.00339 -0.00199 -1.10872 D2 1.00095 0.00013 0.00221 -0.00504 -0.00283 0.99812 D3 3.06395 -0.00030 0.00071 -0.00786 -0.00715 3.05680 D4 3.06850 0.00013 0.00138 -0.00265 -0.00127 3.06723 D5 -1.10701 0.00017 0.00219 -0.00430 -0.00211 -1.10912 D6 0.95599 -0.00026 0.00069 -0.00712 -0.00643 0.94956 D7 0.97618 0.00010 0.00136 -0.00300 -0.00164 0.97454 D8 3.08386 0.00015 0.00217 -0.00465 -0.00247 3.08138 D9 -1.13633 -0.00028 0.00067 -0.00747 -0.00680 -1.14313 D10 3.09086 -0.00008 0.00108 -0.00630 -0.00522 3.08564 D11 0.89568 -0.00014 -0.00009 -0.00465 -0.00474 0.89094 D12 -1.19043 0.00019 0.00137 -0.00267 -0.00130 -1.19173 D13 -1.05278 -0.00012 0.00200 -0.00790 -0.00590 -1.05868 D14 3.03523 -0.00018 0.00083 -0.00625 -0.00542 3.02981 D15 0.94912 0.00015 0.00229 -0.00427 -0.00198 0.94714 D16 0.94506 -0.00002 0.00219 -0.00512 -0.00293 0.94213 D17 -1.25012 -0.00008 0.00102 -0.00347 -0.00245 -1.25257 D18 2.94696 0.00025 0.00248 -0.00150 0.00098 2.94795 D19 1.15848 0.00011 0.00124 -0.00537 -0.00413 1.15435 D20 -0.97144 -0.00014 0.00042 -0.00782 -0.00740 -0.97884 D21 -2.94899 -0.00019 0.00023 -0.00816 -0.00793 -2.95692 D22 0.83133 -0.00001 0.00215 -0.00270 -0.00056 0.83077 D23 -1.18170 0.00011 0.00214 -0.00120 0.00094 -1.18076 D24 2.95926 0.00005 0.00196 -0.00235 -0.00039 2.95887 D25 -1.34112 0.00001 0.00111 -0.00098 0.00013 -1.34099 D26 2.92904 0.00013 0.00110 0.00052 0.00162 2.93066 D27 0.78681 0.00006 0.00092 -0.00062 0.00030 0.78711 D28 2.92845 -0.00016 0.00065 -0.00359 -0.00293 2.92552 D29 0.91542 -0.00004 0.00065 -0.00208 -0.00144 0.91399 D30 -1.22681 -0.00010 0.00047 -0.00323 -0.00276 -1.22957 D31 -1.30509 -0.00011 -0.00200 0.00688 0.00488 -1.30021 D32 0.72342 0.00004 -0.00163 0.00838 0.00676 0.73018 D33 2.79332 0.00018 -0.00090 0.00894 0.00804 2.80136 D34 1.04636 0.00006 0.00063 -0.00214 -0.00150 1.04486 D35 -1.05181 0.00004 0.00045 -0.00207 -0.00162 -1.05344 D36 -3.14141 0.00004 0.00056 -0.00231 -0.00175 3.14002 D37 -3.13821 -0.00003 0.00020 -0.00260 -0.00240 -3.14061 D38 1.04679 -0.00006 0.00002 -0.00254 -0.00252 1.04428 D39 -1.04280 -0.00006 0.00012 -0.00277 -0.00265 -1.04545 D40 -1.08300 0.00000 0.00047 -0.00310 -0.00264 -1.08563 D41 3.10201 -0.00003 0.00028 -0.00304 -0.00276 3.09925 D42 1.01241 -0.00003 0.00039 -0.00327 -0.00289 1.00953 D43 1.89826 -0.00038 0.00245 -0.06832 -0.06586 1.83239 Item Value Threshold Converged? Maximum Force 0.001822 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.083375 0.001800 NO RMS Displacement 0.011415 0.001200 NO Predicted change in Energy=-3.587607D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.600238 1.071398 2.053239 2 6 0 -1.210968 0.318351 1.555963 3 1 0 -1.017368 -0.651775 2.011276 4 1 0 -2.257881 0.567883 1.710094 5 6 0 -0.901107 0.292744 0.073064 6 1 0 -1.170644 1.248324 -0.386134 7 6 0 0.568929 0.032866 -0.272276 8 1 0 0.666185 -0.021125 -1.356901 9 6 0 1.198903 -1.173443 0.392719 10 1 0 0.510528 -2.010158 0.268082 11 1 0 1.275969 -0.986202 1.464989 12 6 0 2.566494 -1.520266 -0.181550 13 1 0 3.265744 -0.693339 -0.063232 14 1 0 2.495093 -1.751385 -1.245102 15 1 0 2.987037 -2.389541 0.321582 16 8 0 -1.592375 -0.750081 -0.606049 17 8 0 -2.984497 -0.463372 -0.556990 18 1 0 -3.146409 -0.165817 -1.457592 19 8 0 1.339816 1.192435 0.152505 20 8 0 1.175758 2.213225 -0.634998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089658 0.000000 3 H 1.773438 1.089006 0.000000 4 H 1.766085 1.087221 1.765545 0.000000 5 C 2.148934 1.515143 2.159235 2.143923 0.000000 6 H 2.511415 2.153652 3.062914 2.457490 1.093914 7 C 2.802413 2.567488 2.863508 3.493836 1.532254 8 H 3.798221 3.481914 3.817943 4.278265 2.144695 9 C 3.321678 3.063668 2.793514 4.088649 2.581071 10 H 3.730492 3.169249 2.686707 4.048430 2.708155 11 H 2.846033 2.809802 2.381106 3.868250 2.883196 12 C 4.662531 4.546282 4.290318 5.586885 3.921236 13 H 4.747584 4.866853 4.759239 5.936817 4.284108 14 H 5.331813 5.085731 4.914318 6.058296 4.177344 15 H 5.276862 5.145835 4.680828 6.179279 4.730124 16 O 3.372526 2.441580 2.681545 2.746716 1.423562 17 O 3.854025 2.867241 3.240538 2.594442 2.304168 18 H 4.509947 3.614121 4.099027 3.370762 2.755824 19 O 2.718685 3.039772 3.523131 3.969833 2.416090 20 O 3.418266 3.753308 4.474460 4.471743 2.915985 6 7 8 9 10 6 H 0.000000 7 C 2.125187 0.000000 8 H 2.434714 1.090314 0.000000 9 C 3.476539 1.514684 2.161665 0.000000 10 H 3.724519 2.114082 2.573140 1.090635 0.000000 11 H 3.795482 2.134595 3.044056 1.091220 1.751277 12 C 4.655443 2.531939 2.690734 1.523278 2.160823 13 H 4.853438 2.800693 2.980463 2.170305 3.071643 14 H 4.813908 2.800009 2.520160 2.167160 2.509021 15 H 5.569671 3.473898 3.716592 2.163649 2.505970 16 O 2.054226 2.322853 2.489226 2.994662 2.602710 17 O 2.499831 3.599187 3.763365 4.348216 3.910050 18 H 2.655459 3.904893 3.816667 4.829151 4.444405 19 O 2.568203 1.455784 2.050564 2.382213 3.310238 20 O 2.549230 2.292111 2.402733 3.539246 4.369788 11 12 13 14 15 11 H 0.000000 12 C 2.159113 0.000000 13 H 2.525951 1.089384 0.000000 14 H 3.068609 1.090714 1.763570 0.000000 15 H 2.490882 1.088870 1.761494 1.761747 0.000000 16 O 3.545750 4.250832 4.888679 4.256570 4.951700 17 O 4.744820 5.663169 6.273929 5.670836 6.335711 18 H 5.363949 6.008334 6.583177 5.863934 6.762364 19 O 2.544238 2.995844 2.704049 3.457462 3.946197 20 O 3.828357 4.009828 3.625337 4.222677 5.037979 16 17 18 19 20 16 O 0.000000 17 O 1.422186 0.000000 18 H 1.865882 0.962205 0.000000 19 O 3.598126 4.684523 4.956156 0.000000 20 O 4.055192 4.947522 5.001763 1.299649 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.587458 1.040364 2.081977 2 6 0 -1.201939 0.298427 1.572765 3 1 0 -1.008827 -0.680723 2.008549 4 1 0 -2.247638 0.547343 1.735873 5 6 0 -0.898034 0.300657 0.088415 6 1 0 -1.167132 1.265513 -0.351229 7 6 0 0.569999 0.044109 -0.267765 8 1 0 0.662817 0.010782 -1.353610 9 6 0 1.199754 -1.176215 0.371364 10 1 0 0.508912 -2.008797 0.233420 11 1 0 1.281523 -1.009823 1.446719 12 6 0 2.564228 -1.515050 -0.214961 13 1 0 3.265897 -0.692157 -0.083568 14 1 0 2.488055 -1.725492 -1.282468 15 1 0 2.984709 -2.394809 0.269661 16 8 0 -1.594460 -0.727319 -0.607851 17 8 0 -2.985694 -0.438420 -0.547693 18 1 0 -3.150479 -0.123217 -1.441746 19 8 0 1.345310 1.193520 0.176144 20 8 0 1.180540 2.229651 -0.590910 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0603105 1.0570757 0.8631647 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 501.0875433454 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 = 501.0755791849 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: "23-hp-ss-r006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001207 0.000051 -0.000455 Ang= -0.15 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) = -497.861924172 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000101647 0.000065641 0.000023727 2 6 -0.000017915 0.000110085 0.000004102 3 1 0.000022013 -0.000103693 0.000001686 4 1 -0.000080936 0.000008596 0.000006756 5 6 0.000088919 -0.000233258 0.000203152 6 1 0.000014082 0.000168820 -0.000056260 7 6 0.000032662 0.000241662 -0.000163394 8 1 -0.000007841 -0.000037574 -0.000105242 9 6 0.000125087 -0.000029545 0.000085497 10 1 -0.000065930 -0.000070426 -0.000057726 11 1 0.000018115 0.000044559 0.000079022 12 6 -0.000135038 0.000100343 -0.000027388 13 1 0.000066891 0.000095855 0.000024562 14 1 -0.000018330 -0.000029939 -0.000102444 15 1 -0.000002067 -0.000087808 0.000088376 16 8 -0.000011562 0.000082505 0.000048012 17 8 0.000096622 -0.000306987 0.000325330 18 1 -0.000346001 0.000171990 -0.000542565 19 8 0.000357285 -0.000740768 0.000750210 20 8 -0.000237703 0.000549944 -0.000585413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750210 RMS 0.000223552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000817011 RMS 0.000152961 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= -3.44D-05 DEPred=-3.59D-05 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 7.15D-02 DXNew= 7.1712D-01 2.1447D-01 Trust test= 9.59D-01 RLast= 7.15D-02 DXMaxT set to 4.26D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00229 0.00318 0.00439 0.00441 0.00604 Eigenvalues --- 0.00710 0.01154 0.03529 0.03797 0.04037 Eigenvalues --- 0.04758 0.04845 0.05044 0.05469 0.05524 Eigenvalues --- 0.05634 0.05770 0.07748 0.07848 0.08395 Eigenvalues --- 0.12236 0.15379 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16040 0.16170 0.17052 0.17239 Eigenvalues --- 0.19312 0.19708 0.21961 0.24186 0.25945 Eigenvalues --- 0.28603 0.29323 0.30000 0.31499 0.33891 Eigenvalues --- 0.34007 0.34036 0.34079 0.34158 0.34185 Eigenvalues --- 0.34226 0.34293 0.34386 0.34666 0.36031 Eigenvalues --- 0.38085 0.41095 0.51753 0.59642 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.83603183D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95668 0.04332 Iteration 1 RMS(Cart)= 0.00279809 RMS(Int)= 0.00000824 Iteration 2 RMS(Cart)= 0.00000918 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05915 0.00011 -0.00006 0.00049 0.00043 2.05959 R2 2.05792 0.00010 -0.00007 0.00049 0.00042 2.05834 R3 2.05455 0.00008 -0.00006 0.00039 0.00033 2.05488 R4 2.86321 0.00003 -0.00012 0.00043 0.00031 2.86351 R5 2.06720 0.00017 -0.00009 0.00075 0.00066 2.06786 R6 2.89554 0.00012 -0.00003 0.00037 0.00034 2.89588 R7 2.69014 0.00025 0.00003 0.00041 0.00044 2.69058 R8 2.06040 0.00011 -0.00009 0.00057 0.00048 2.06088 R9 2.86234 0.00002 -0.00009 0.00023 0.00014 2.86248 R10 2.75103 -0.00004 0.00006 -0.00036 -0.00030 2.75073 R11 2.06100 0.00010 -0.00005 0.00041 0.00037 2.06137 R12 2.06211 0.00009 -0.00008 0.00049 0.00041 2.06252 R13 2.87858 -0.00009 -0.00011 0.00000 -0.00011 2.87847 R14 2.05864 0.00012 -0.00007 0.00052 0.00045 2.05909 R15 2.06115 0.00011 -0.00006 0.00048 0.00042 2.06157 R16 2.05767 0.00011 -0.00006 0.00047 0.00041 2.05807 R17 2.68754 0.00021 0.00022 -0.00031 -0.00009 2.68745 R18 1.81830 0.00062 -0.00012 0.00145 0.00134 1.81964 R19 2.45598 0.00082 0.00001 0.00116 0.00118 2.45716 A1 1.90202 0.00004 0.00003 -0.00002 0.00001 1.90203 A2 1.89272 0.00003 0.00002 0.00033 0.00034 1.89306 A3 1.92165 -0.00004 -0.00001 -0.00024 -0.00025 1.92141 A4 1.89270 0.00002 0.00002 0.00007 0.00008 1.89278 A5 1.93670 -0.00006 0.00000 -0.00042 -0.00043 1.93627 A6 1.91724 0.00002 -0.00005 0.00031 0.00026 1.91750 A7 1.92377 -0.00002 -0.00002 -0.00007 -0.00008 1.92369 A8 2.00386 -0.00005 0.00009 -0.00073 -0.00064 2.00322 A9 1.96056 0.00009 -0.00002 0.00072 0.00069 1.96126 A10 1.86496 0.00001 -0.00001 -0.00026 -0.00027 1.86469 A11 1.89653 0.00000 -0.00015 0.00102 0.00087 1.89740 A12 1.80710 -0.00004 0.00011 -0.00065 -0.00054 1.80656 A13 1.89461 -0.00001 -0.00001 0.00019 0.00018 1.89479 A14 2.02100 -0.00004 0.00007 -0.00070 -0.00062 2.02038 A15 1.88302 0.00011 0.00000 0.00038 0.00038 1.88340 A16 1.93928 0.00004 -0.00002 0.00033 0.00031 1.93959 A17 1.85717 0.00002 -0.00014 0.00104 0.00090 1.85807 A18 1.86086 -0.00011 0.00008 -0.00111 -0.00103 1.85983 A19 1.87372 0.00001 0.00006 -0.00031 -0.00024 1.87347 A20 1.90088 0.00001 0.00000 -0.00005 -0.00006 1.90083 A21 1.97058 -0.00007 -0.00004 -0.00031 -0.00035 1.97023 A22 1.86347 0.00001 0.00003 0.00036 0.00039 1.86386 A23 1.92720 0.00002 -0.00002 0.00016 0.00014 1.92734 A24 1.92422 0.00002 -0.00002 0.00017 0.00015 1.92437 A25 1.94174 0.00000 -0.00002 0.00006 0.00004 1.94178 A26 1.93594 0.00001 -0.00002 0.00015 0.00013 1.93606 A27 1.93298 -0.00008 -0.00003 -0.00050 -0.00052 1.93245 A28 1.88470 0.00002 0.00002 0.00017 0.00019 1.88489 A29 1.88378 0.00004 0.00003 0.00002 0.00005 1.88384 A30 1.88250 0.00003 0.00002 0.00011 0.00013 1.88263 A31 1.88724 0.00064 0.00004 0.00204 0.00208 1.88933 A32 1.76682 0.00043 0.00001 0.00226 0.00227 1.76909 A33 1.96272 -0.00045 -0.00003 -0.00179 -0.00182 1.96090 D1 -1.10872 0.00001 0.00009 -0.00113 -0.00105 -1.10977 D2 0.99812 -0.00002 0.00012 -0.00204 -0.00191 0.99621 D3 3.05680 -0.00005 0.00031 -0.00288 -0.00257 3.05423 D4 3.06723 0.00003 0.00006 -0.00067 -0.00062 3.06661 D5 -1.10912 0.00000 0.00009 -0.00157 -0.00148 -1.11060 D6 0.94956 -0.00003 0.00028 -0.00242 -0.00214 0.94742 D7 0.97454 0.00003 0.00007 -0.00069 -0.00062 0.97392 D8 3.08138 0.00000 0.00011 -0.00159 -0.00148 3.07990 D9 -1.14313 -0.00002 0.00029 -0.00243 -0.00214 -1.14527 D10 3.08564 0.00001 0.00023 -0.00154 -0.00132 3.08432 D11 0.89094 0.00000 0.00021 -0.00162 -0.00142 0.88952 D12 -1.19173 0.00008 0.00006 -0.00003 0.00003 -1.19170 D13 -1.05868 -0.00003 0.00026 -0.00230 -0.00205 -1.06072 D14 3.02981 -0.00004 0.00023 -0.00238 -0.00214 3.02766 D15 0.94714 0.00004 0.00009 -0.00079 -0.00070 0.94644 D16 0.94213 -0.00004 0.00013 -0.00155 -0.00143 0.94070 D17 -1.25257 -0.00005 0.00011 -0.00163 -0.00152 -1.25409 D18 2.94795 0.00003 -0.00004 -0.00004 -0.00008 2.94787 D19 1.15435 -0.00001 0.00018 -0.00346 -0.00328 1.15106 D20 -0.97884 -0.00006 0.00032 -0.00456 -0.00424 -0.98308 D21 -2.95692 -0.00005 0.00034 -0.00438 -0.00403 -2.96095 D22 0.83077 0.00000 0.00002 0.00105 0.00108 0.83185 D23 -1.18076 -0.00003 -0.00004 0.00081 0.00077 -1.17999 D24 2.95887 -0.00001 0.00002 0.00084 0.00086 2.95973 D25 -1.34099 0.00001 -0.00001 0.00106 0.00106 -1.33993 D26 2.93066 -0.00001 -0.00007 0.00083 0.00075 2.93142 D27 0.78711 0.00000 -0.00001 0.00085 0.00084 0.78795 D28 2.92552 0.00003 0.00013 0.00029 0.00042 2.92594 D29 0.91399 0.00001 0.00006 0.00006 0.00012 0.91410 D30 -1.22957 0.00002 0.00012 0.00008 0.00020 -1.22936 D31 -1.30021 -0.00001 -0.00021 0.00277 0.00256 -1.29765 D32 0.73018 0.00003 -0.00029 0.00371 0.00341 0.73360 D33 2.80136 0.00004 -0.00035 0.00405 0.00370 2.80507 D34 1.04486 0.00001 0.00007 -0.00065 -0.00058 1.04428 D35 -1.05344 -0.00001 0.00007 -0.00101 -0.00094 -1.05438 D36 3.14002 0.00000 0.00008 -0.00091 -0.00084 3.13919 D37 -3.14061 -0.00001 0.00010 -0.00114 -0.00104 3.14154 D38 1.04428 -0.00003 0.00011 -0.00150 -0.00139 1.04288 D39 -1.04545 -0.00002 0.00011 -0.00141 -0.00129 -1.04674 D40 -1.08563 0.00003 0.00011 -0.00049 -0.00037 -1.08601 D41 3.09925 0.00001 0.00012 -0.00085 -0.00073 3.09852 D42 1.00953 0.00001 0.00012 -0.00075 -0.00063 1.00890 D43 1.83239 0.00010 0.00285 0.00678 0.00963 1.84203 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.014310 0.001800 NO RMS Displacement 0.002799 0.001200 NO Predicted change in Energy=-4.158581D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.596327 1.069150 2.053899 2 6 0 -1.209573 0.318405 1.555739 3 1 0 -1.017802 -0.653275 2.009035 4 1 0 -2.255970 0.570099 1.711097 5 6 0 -0.900453 0.294533 0.072492 6 1 0 -1.168718 1.251600 -0.385182 7 6 0 0.569579 0.033800 -0.273023 8 1 0 0.666920 -0.020327 -1.357891 9 6 0 1.198204 -1.173005 0.392524 10 1 0 0.509227 -2.009321 0.266855 11 1 0 1.274466 -0.985742 1.465068 12 6 0 2.566018 -1.520236 -0.180816 13 1 0 3.265526 -0.693234 -0.062345 14 1 0 2.495262 -1.752097 -1.244477 15 1 0 2.985849 -2.389475 0.323438 16 8 0 -1.591974 -0.747222 -0.608490 17 8 0 -2.984909 -0.465246 -0.556540 18 1 0 -3.153140 -0.173389 -1.458604 19 8 0 1.341783 1.191803 0.153085 20 8 0 1.175004 2.213902 -0.633175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089887 0.000000 3 H 1.773810 1.089227 0.000000 4 H 1.766630 1.087397 1.765919 0.000000 5 C 2.149070 1.515305 2.159238 2.144386 0.000000 6 H 2.511979 2.153996 3.063267 2.457834 1.094262 7 C 2.801045 2.567247 2.863501 3.494006 1.532435 8 H 3.797771 3.482127 3.817735 4.279086 2.145178 9 C 3.317795 3.061824 2.791757 4.087586 2.580784 10 H 3.727299 3.167618 2.684375 4.047907 2.707899 11 H 2.840628 2.807039 2.379270 3.865895 2.882472 12 C 4.658250 4.544372 4.288453 5.585732 3.920966 13 H 4.743247 4.864990 4.758057 5.935320 4.283602 14 H 5.328849 5.084682 4.912674 6.058235 4.177796 15 H 5.271486 5.143223 4.678124 6.177486 4.729716 16 O 3.373253 2.442474 2.681406 2.748947 1.423794 17 O 3.856694 2.868388 3.238370 2.597204 2.306058 18 H 4.518725 3.620163 4.100546 3.377083 2.763658 19 O 2.717426 3.039684 3.523706 3.969602 2.416446 20 O 3.415909 3.751061 4.473295 4.468700 2.913668 6 7 8 9 10 6 H 0.000000 7 C 2.125393 0.000000 8 H 2.435883 1.090570 0.000000 9 C 3.476472 1.514760 2.162147 0.000000 10 H 3.724817 2.114108 2.573084 1.090829 0.000000 11 H 3.794506 2.134781 3.044706 1.091437 1.751862 12 C 4.655437 2.531659 2.691060 1.523221 2.161019 13 H 4.852744 2.800195 2.980604 2.170462 3.072075 14 H 4.815115 2.800250 2.520857 2.167367 2.508909 15 H 5.569560 3.473671 3.717144 2.163388 2.506267 16 O 2.055311 2.322680 2.488489 2.994730 2.602723 17 O 2.505090 3.600530 3.765099 4.347422 3.907830 18 H 2.668475 3.912437 3.824451 4.833228 4.445310 19 O 2.568253 1.455623 2.051279 2.381231 3.309575 20 O 2.545693 2.291090 2.403153 3.538889 4.369087 11 12 13 14 15 11 H 0.000000 12 C 2.159335 0.000000 13 H 2.526435 1.089624 0.000000 14 H 3.069084 1.090935 1.764067 0.000000 15 H 2.490506 1.089086 1.761898 1.762182 0.000000 16 O 3.545844 4.250806 4.888404 4.256730 4.951964 17 O 4.743426 5.662770 6.274086 5.671113 6.334585 18 H 5.367631 6.012944 6.589313 5.868783 6.765641 19 O 2.543134 2.994227 2.701955 3.456911 3.944303 20 O 3.827562 4.010403 3.625958 4.224443 5.038388 16 17 18 19 20 16 O 0.000000 17 O 1.422139 0.000000 18 H 1.867945 0.962913 0.000000 19 O 3.598158 4.687178 4.966449 0.000000 20 O 4.052780 4.948594 5.011319 1.300272 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.582184 1.039632 2.082120 2 6 0 -1.199775 0.299889 1.572988 3 1 0 -1.008684 -0.680518 2.007385 4 1 0 -2.244751 0.551513 1.737740 5 6 0 -0.897421 0.302585 0.088157 6 1 0 -1.165065 1.268671 -0.350540 7 6 0 0.570300 0.044284 -0.268820 8 1 0 0.662591 0.009945 -1.354935 9 6 0 1.198538 -1.176316 0.371456 10 1 0 0.506659 -2.008291 0.233513 11 1 0 1.280164 -1.009109 1.446915 12 6 0 2.562771 -1.516613 -0.214435 13 1 0 3.265122 -0.693845 -0.083909 14 1 0 2.486566 -1.728589 -1.281861 15 1 0 2.982436 -2.396159 0.271763 16 8 0 -1.594925 -0.724526 -0.608780 17 8 0 -2.986816 -0.439772 -0.545275 18 1 0 -3.158298 -0.130843 -1.441019 19 8 0 1.347662 1.192112 0.175067 20 8 0 1.180201 2.229014 -0.591418 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0605850 1.0570570 0.8631881 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 501.0653217792 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 = 501.0533576343 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: "23-hp-ss-r006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000224 -0.000212 0.000231 Ang= 0.04 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) = -497.861927708 A.U. after 14 cycles NFock= 14 Conv=0.43D-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 -0.000009942 -0.000027302 -0.000043788 2 6 -0.000058396 0.000009016 0.000001277 3 1 -0.000028786 0.000038451 -0.000022373 4 1 0.000036757 -0.000009748 -0.000004581 5 6 -0.000119802 0.000022954 0.000069127 6 1 -0.000022430 -0.000072987 -0.000000366 7 6 0.000033145 -0.000009792 0.000032154 8 1 0.000020159 0.000013802 0.000086625 9 6 0.000007087 -0.000102964 0.000021946 10 1 0.000043459 -0.000000602 -0.000002328 11 1 0.000012337 0.000002839 -0.000076887 12 6 0.000003238 0.000006711 -0.000007266 13 1 -0.000031269 -0.000032917 -0.000001745 14 1 -0.000004158 0.000007687 0.000043604 15 1 -0.000010290 0.000018106 -0.000011219 16 8 0.000105506 0.000044486 -0.000102182 17 8 -0.000096085 0.000055970 0.000033818 18 1 0.000111070 -0.000032647 0.000088074 19 8 0.000016573 -0.000273541 0.000087324 20 8 -0.000008174 0.000342478 -0.000191214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342478 RMS 0.000077998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386189 RMS 0.000060529 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.54D-06 DEPred=-4.16D-06 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 7.1712D-01 4.7415D-02 Trust test= 8.50D-01 RLast= 1.58D-02 DXMaxT set to 4.26D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00317 0.00424 0.00440 0.00599 Eigenvalues --- 0.00705 0.01060 0.03534 0.03791 0.04101 Eigenvalues --- 0.04758 0.04835 0.05452 0.05507 0.05527 Eigenvalues --- 0.05648 0.05769 0.07742 0.07828 0.08441 Eigenvalues --- 0.12252 0.15747 0.15978 0.16000 0.16000 Eigenvalues --- 0.16009 0.16072 0.16463 0.17081 0.17304 Eigenvalues --- 0.19312 0.19764 0.21962 0.24993 0.27280 Eigenvalues --- 0.28884 0.29286 0.30158 0.32598 0.33898 Eigenvalues --- 0.34005 0.34030 0.34092 0.34162 0.34181 Eigenvalues --- 0.34222 0.34281 0.34408 0.35969 0.36283 Eigenvalues --- 0.38082 0.42467 0.50211 0.58418 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.75626882D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87135 0.13581 -0.00716 Iteration 1 RMS(Cart)= 0.00113644 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05959 -0.00004 -0.00005 -0.00001 -0.00005 2.05954 R2 2.05834 -0.00005 -0.00004 -0.00002 -0.00006 2.05828 R3 2.05488 -0.00004 -0.00003 -0.00001 -0.00005 2.05483 R4 2.86351 -0.00006 -0.00002 -0.00010 -0.00012 2.86339 R5 2.06786 -0.00006 -0.00007 0.00001 -0.00006 2.06780 R6 2.89588 0.00009 -0.00004 0.00035 0.00032 2.89620 R7 2.69058 -0.00012 -0.00006 -0.00011 -0.00017 2.69041 R8 2.06088 -0.00009 -0.00005 -0.00010 -0.00015 2.06073 R9 2.86248 0.00007 0.00000 0.00023 0.00022 2.86271 R10 2.75073 0.00003 0.00003 0.00002 0.00005 2.75077 R11 2.06137 -0.00003 -0.00004 0.00002 -0.00002 2.06135 R12 2.06252 -0.00007 -0.00004 -0.00009 -0.00013 2.06239 R13 2.87847 -0.00005 0.00003 -0.00019 -0.00016 2.87832 R14 2.05909 -0.00004 -0.00005 0.00000 -0.00005 2.05904 R15 2.06157 -0.00004 -0.00004 -0.00001 -0.00005 2.06152 R16 2.05807 -0.00002 -0.00004 0.00004 0.00000 2.05807 R17 2.68745 -0.00001 -0.00003 0.00005 0.00002 2.68748 R18 1.81964 -0.00011 -0.00015 0.00016 0.00001 1.81965 R19 2.45716 0.00039 -0.00015 0.00088 0.00073 2.45789 A1 1.90203 0.00002 -0.00001 0.00012 0.00012 1.90215 A2 1.89306 0.00002 -0.00005 0.00017 0.00012 1.89318 A3 1.92141 -0.00004 0.00003 -0.00028 -0.00025 1.92116 A4 1.89278 -0.00001 -0.00001 -0.00002 -0.00003 1.89275 A5 1.93627 0.00001 0.00006 -0.00006 0.00000 1.93627 A6 1.91750 0.00001 -0.00003 0.00007 0.00005 1.91755 A7 1.92369 -0.00003 0.00001 -0.00012 -0.00011 1.92358 A8 2.00322 0.00008 0.00007 0.00035 0.00042 2.00364 A9 1.96126 0.00000 -0.00009 0.00017 0.00008 1.96134 A10 1.86469 0.00000 0.00004 0.00007 0.00011 1.86480 A11 1.89740 0.00000 -0.00009 -0.00022 -0.00030 1.89710 A12 1.80656 -0.00005 0.00005 -0.00028 -0.00023 1.80633 A13 1.89479 0.00000 -0.00002 -0.00013 -0.00015 1.89464 A14 2.02038 0.00002 0.00007 0.00014 0.00021 2.02058 A15 1.88340 0.00001 -0.00005 0.00041 0.00036 1.88376 A16 1.93959 -0.00003 -0.00004 -0.00028 -0.00032 1.93928 A17 1.85807 -0.00003 -0.00009 -0.00025 -0.00034 1.85773 A18 1.85983 0.00002 0.00012 0.00010 0.00022 1.86005 A19 1.87347 0.00003 0.00002 0.00021 0.00023 1.87370 A20 1.90083 -0.00001 0.00001 -0.00011 -0.00010 1.90073 A21 1.97023 0.00000 0.00005 -0.00011 -0.00006 1.97017 A22 1.86386 0.00001 -0.00006 0.00025 0.00019 1.86405 A23 1.92734 -0.00003 -0.00001 -0.00013 -0.00014 1.92719 A24 1.92437 0.00000 -0.00002 -0.00008 -0.00010 1.92427 A25 1.94178 0.00000 0.00000 -0.00001 -0.00001 1.94177 A26 1.93606 -0.00001 -0.00001 -0.00002 -0.00003 1.93603 A27 1.93245 0.00000 0.00007 -0.00015 -0.00007 1.93238 A28 1.88489 0.00001 -0.00003 0.00010 0.00007 1.88496 A29 1.88384 0.00000 -0.00001 0.00004 0.00003 1.88387 A30 1.88263 0.00000 -0.00002 0.00005 0.00003 1.88266 A31 1.88933 -0.00019 -0.00028 -0.00009 -0.00036 1.88896 A32 1.76909 -0.00017 -0.00029 -0.00031 -0.00060 1.76849 A33 1.96090 0.00017 0.00024 0.00008 0.00032 1.96122 D1 -1.10977 -0.00002 0.00012 -0.00156 -0.00144 -1.11120 D2 0.99621 0.00001 0.00023 -0.00131 -0.00109 0.99512 D3 3.05423 0.00001 0.00028 -0.00131 -0.00103 3.05320 D4 3.06661 -0.00003 0.00007 -0.00149 -0.00142 3.06519 D5 -1.11060 0.00001 0.00018 -0.00125 -0.00107 -1.11167 D6 0.94742 0.00000 0.00023 -0.00124 -0.00101 0.94641 D7 0.97392 -0.00003 0.00007 -0.00148 -0.00141 0.97251 D8 3.07990 0.00001 0.00017 -0.00123 -0.00106 3.07884 D9 -1.14527 0.00000 0.00023 -0.00123 -0.00100 -1.14627 D10 3.08432 0.00000 0.00013 0.00018 0.00031 3.08463 D11 0.88952 0.00002 0.00015 0.00055 0.00070 0.89023 D12 -1.19170 -0.00003 -0.00001 0.00004 0.00002 -1.19168 D13 -1.06072 0.00002 0.00022 0.00030 0.00052 -1.06020 D14 3.02766 0.00004 0.00024 0.00068 0.00091 3.02858 D15 0.94644 -0.00001 0.00008 0.00016 0.00023 0.94667 D16 0.94070 -0.00001 0.00016 -0.00004 0.00013 0.94083 D17 -1.25409 0.00001 0.00018 0.00034 0.00052 -1.25358 D18 2.94787 -0.00004 0.00002 -0.00018 -0.00016 2.94771 D19 1.15106 -0.00007 0.00039 -0.00327 -0.00288 1.14818 D20 -0.98308 -0.00002 0.00049 -0.00307 -0.00258 -0.98566 D21 -2.96095 0.00000 0.00046 -0.00293 -0.00247 -2.96342 D22 0.83185 -0.00001 -0.00014 -0.00021 -0.00035 0.83150 D23 -1.17999 -0.00003 -0.00009 -0.00055 -0.00064 -1.18063 D24 2.95973 -0.00002 -0.00011 -0.00029 -0.00041 2.95933 D25 -1.33993 0.00000 -0.00014 0.00009 -0.00004 -1.33997 D26 2.93142 -0.00002 -0.00009 -0.00025 -0.00034 2.93108 D27 0.78795 -0.00001 -0.00011 0.00001 -0.00010 0.78785 D28 2.92594 0.00003 -0.00008 0.00047 0.00040 2.92634 D29 0.91410 0.00001 -0.00003 0.00013 0.00010 0.91421 D30 -1.22936 0.00002 -0.00005 0.00039 0.00034 -1.22902 D31 -1.29765 0.00002 -0.00029 0.00133 0.00104 -1.29661 D32 0.73360 0.00001 -0.00039 0.00126 0.00087 0.73447 D33 2.80507 -0.00002 -0.00042 0.00086 0.00044 2.80551 D34 1.04428 -0.00001 0.00006 -0.00031 -0.00025 1.04403 D35 -1.05438 -0.00001 0.00011 -0.00041 -0.00030 -1.05468 D36 3.13919 -0.00001 0.00010 -0.00036 -0.00027 3.13892 D37 3.14154 0.00001 0.00012 -0.00021 -0.00009 3.14145 D38 1.04288 0.00001 0.00016 -0.00031 -0.00015 1.04274 D39 -1.04674 0.00001 0.00015 -0.00026 -0.00011 -1.04685 D40 -1.08601 0.00000 0.00003 -0.00003 0.00000 -1.08601 D41 3.09852 0.00000 0.00007 -0.00014 -0.00006 3.09846 D42 1.00890 0.00000 0.00006 -0.00009 -0.00003 1.00887 D43 1.84203 -0.00003 -0.00171 -0.00075 -0.00246 1.83957 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.005488 0.001800 NO RMS Displacement 0.001137 0.001200 YES Predicted change in Energy=-6.374625D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.596957 1.069008 2.053475 2 6 0 -1.210631 0.318772 1.555134 3 1 0 -1.020135 -0.653026 2.008634 4 1 0 -2.256883 0.571442 1.709705 5 6 0 -0.900390 0.294502 0.072194 6 1 0 -1.168766 1.251296 -0.385910 7 6 0 0.569954 0.033834 -0.272786 8 1 0 0.667567 -0.020170 -1.357556 9 6 0 1.198534 -1.173336 0.392410 10 1 0 0.509700 -2.009723 0.266507 11 1 0 1.274952 -0.986268 1.464907 12 6 0 2.566263 -1.520364 -0.181037 13 1 0 3.265695 -0.693343 -0.062480 14 1 0 2.495418 -1.752112 -1.244688 15 1 0 2.986130 -2.389641 0.323120 16 8 0 -1.591248 -0.747376 -0.609079 17 8 0 -2.984434 -0.467034 -0.554729 18 1 0 -3.153306 -0.172176 -1.455700 19 8 0 1.342330 1.191795 0.153205 20 8 0 1.175175 2.214645 -0.632636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089859 0.000000 3 H 1.773835 1.089193 0.000000 4 H 1.766664 1.087371 1.765850 0.000000 5 C 2.148815 1.515239 2.159154 2.144344 0.000000 6 H 2.512129 2.153835 3.063066 2.457194 1.094230 7 C 2.800849 2.567677 2.864444 3.494324 1.532602 8 H 3.797429 3.482281 3.818387 4.279078 2.145156 9 C 3.318287 3.063069 2.793813 4.088939 2.581195 10 H 3.727805 3.168910 2.686267 4.049595 2.708425 11 H 2.841586 2.808806 2.382039 3.867847 2.883077 12 C 4.658740 4.545508 4.290593 5.586886 3.921166 13 H 4.743757 4.866061 4.760197 5.936260 4.283717 14 H 5.329107 5.085505 4.914387 6.059018 4.177836 15 H 5.272087 5.144528 4.680486 6.178982 4.729971 16 O 3.372989 2.442408 2.680950 2.749383 1.423702 17 O 3.855152 2.866250 3.234795 2.595270 2.305691 18 H 4.515502 3.616647 4.096736 3.372881 2.761861 19 O 2.717891 3.040589 3.525226 3.970121 2.416917 20 O 3.415864 3.751366 4.474286 4.468300 2.914053 6 7 8 9 10 6 H 0.000000 7 C 2.125596 0.000000 8 H 2.435743 1.090491 0.000000 9 C 3.476885 1.514879 2.161967 0.000000 10 H 3.725204 2.114378 2.573096 1.090820 0.000000 11 H 3.795257 2.134762 3.044431 1.091368 1.751924 12 C 4.655589 2.531640 2.690692 1.523139 2.160838 13 H 4.852903 2.800006 2.980042 2.170362 3.071904 14 H 4.814998 2.800287 2.520595 2.167252 2.508615 15 H 5.569767 3.473650 3.716826 2.163261 2.506042 16 O 2.054990 2.322536 2.488231 2.994546 2.602720 17 O 2.505556 3.600560 3.765811 4.346627 3.906827 18 H 2.666293 3.912082 3.825155 4.832840 4.445243 19 O 2.569005 1.455647 2.050991 2.381541 3.309959 20 O 2.546169 2.291664 2.403659 3.539729 4.369966 11 12 13 14 15 11 H 0.000000 12 C 2.159138 0.000000 13 H 2.526218 1.089598 0.000000 14 H 3.068870 1.090907 1.764067 0.000000 15 H 2.490234 1.089085 1.761893 1.762176 0.000000 16 O 3.545926 4.250368 4.887902 4.256093 4.951608 17 O 4.742458 5.662101 6.273567 5.670648 6.333615 18 H 5.366764 6.012973 6.589100 5.869310 6.765651 19 O 2.543434 2.994251 2.701777 3.456922 3.944317 20 O 3.828248 4.011154 3.626534 4.225258 5.039095 16 17 18 19 20 16 O 0.000000 17 O 1.422151 0.000000 18 H 1.867524 0.962916 0.000000 19 O 3.598241 4.687619 4.965856 0.000000 20 O 4.053051 4.949730 5.010997 1.300657 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.583386 1.040443 2.081068 2 6 0 -1.201427 0.301198 1.571818 3 1 0 -1.011982 -0.679232 2.006801 4 1 0 -2.246246 0.554120 1.735398 5 6 0 -0.897493 0.302930 0.087374 6 1 0 -1.164882 1.268673 -0.352153 7 6 0 0.570588 0.044211 -0.268532 8 1 0 0.663479 0.009616 -1.354509 9 6 0 1.198285 -1.176692 0.371978 10 1 0 0.506388 -2.008611 0.233857 11 1 0 1.279776 -1.009349 1.447357 12 6 0 2.562531 -1.517306 -0.213486 13 1 0 3.264966 -0.694650 -0.082925 14 1 0 2.486513 -1.729498 -1.280854 15 1 0 2.981868 -2.396831 0.273030 16 8 0 -1.594372 -0.724358 -0.609738 17 8 0 -2.986460 -0.440921 -0.544384 18 1 0 -3.158217 -0.129258 -1.439131 19 8 0 1.348264 1.191955 0.175103 20 8 0 1.180920 2.229391 -0.591338 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0603943 1.0571294 0.8630051 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 501.0473503208 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 = 501.0353860329 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: "23-hp-ss-r006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000158 0.000136 0.000055 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) = -497.861928334 A.U. after 13 cycles NFock= 13 Conv=0.50D-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 -0.000008023 -0.000018445 -0.000016935 2 6 0.000003421 0.000007402 0.000002586 3 1 -0.000001446 0.000015214 -0.000008070 4 1 0.000036959 -0.000004681 0.000000120 5 6 -0.000023553 0.000011961 0.000036790 6 1 0.000011936 -0.000019204 0.000001992 7 6 -0.000005187 0.000033226 -0.000005355 8 1 -0.000003961 -0.000002180 0.000023055 9 6 -0.000029324 -0.000008062 0.000021894 10 1 0.000017098 0.000027642 0.000001334 11 1 -0.000006709 -0.000002137 -0.000018309 12 6 0.000026702 -0.000004479 -0.000006939 13 1 -0.000015605 -0.000024435 -0.000004309 14 1 0.000002151 0.000004763 0.000025286 15 1 -0.000004461 0.000016608 -0.000015079 16 8 0.000064666 -0.000001338 -0.000032763 17 8 -0.000060998 0.000041411 -0.000091522 18 1 0.000020551 -0.000035392 0.000097972 19 8 -0.000026282 -0.000031406 -0.000014690 20 8 0.000002065 -0.000006466 0.000002943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097972 RMS 0.000027294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106340 RMS 0.000018228 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= -6.26D-07 DEPred=-6.37D-07 R= 9.82D-01 Trust test= 9.82D-01 RLast= 6.90D-03 DXMaxT set to 4.26D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00228 0.00318 0.00408 0.00440 0.00618 Eigenvalues --- 0.00703 0.01003 0.03538 0.03789 0.04099 Eigenvalues --- 0.04750 0.04840 0.05467 0.05525 0.05561 Eigenvalues --- 0.05715 0.05771 0.07727 0.07848 0.08482 Eigenvalues --- 0.12246 0.15517 0.15985 0.16000 0.16003 Eigenvalues --- 0.16007 0.16098 0.16478 0.16960 0.17161 Eigenvalues --- 0.19294 0.20297 0.21980 0.24922 0.27296 Eigenvalues --- 0.29200 0.29516 0.30176 0.32434 0.33907 Eigenvalues --- 0.34008 0.34075 0.34098 0.34158 0.34180 Eigenvalues --- 0.34245 0.34279 0.34470 0.35434 0.37026 Eigenvalues --- 0.37954 0.42488 0.53818 0.56370 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.49267826D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98210 0.01355 -0.00331 0.00766 Iteration 1 RMS(Cart)= 0.00066018 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05954 -0.00003 -0.00001 -0.00005 -0.00007 2.05947 R2 2.05828 -0.00002 -0.00001 -0.00003 -0.00005 2.05823 R3 2.05483 -0.00004 -0.00001 -0.00009 -0.00010 2.05473 R4 2.86339 -0.00003 -0.00002 -0.00006 -0.00008 2.86330 R5 2.06780 -0.00002 -0.00002 -0.00003 -0.00005 2.06774 R6 2.89620 -0.00004 -0.00001 -0.00009 -0.00010 2.89610 R7 2.69041 0.00000 0.00001 -0.00002 -0.00002 2.69039 R8 2.06073 -0.00002 -0.00002 -0.00005 -0.00007 2.06066 R9 2.86271 -0.00001 -0.00002 0.00003 0.00001 2.86272 R10 2.75077 -0.00005 0.00001 -0.00013 -0.00012 2.75065 R11 2.06135 -0.00003 -0.00001 -0.00008 -0.00009 2.06127 R12 2.06239 -0.00002 -0.00001 -0.00004 -0.00006 2.06233 R13 2.87832 0.00001 -0.00002 0.00005 0.00004 2.87835 R14 2.05904 -0.00003 -0.00001 -0.00006 -0.00008 2.05897 R15 2.06152 -0.00003 -0.00001 -0.00006 -0.00007 2.06145 R16 2.05807 -0.00002 -0.00001 -0.00004 -0.00005 2.05802 R17 2.68748 0.00004 0.00004 0.00006 0.00010 2.68758 R18 1.81965 -0.00011 -0.00003 -0.00015 -0.00017 1.81947 R19 2.45789 -0.00001 -0.00002 0.00010 0.00009 2.45797 A1 1.90215 0.00000 0.00000 -0.00001 -0.00001 1.90214 A2 1.89318 0.00000 0.00000 0.00002 0.00002 1.89320 A3 1.92116 -0.00001 0.00000 -0.00013 -0.00012 1.92104 A4 1.89275 0.00000 0.00000 0.00002 0.00002 1.89277 A5 1.93627 0.00000 0.00000 -0.00001 -0.00001 1.93626 A6 1.91755 0.00001 -0.00001 0.00011 0.00010 1.91765 A7 1.92358 0.00001 0.00000 0.00011 0.00011 1.92369 A8 2.00364 -0.00003 0.00001 -0.00019 -0.00017 2.00346 A9 1.96134 0.00004 -0.00001 0.00024 0.00024 1.96157 A10 1.86480 0.00001 0.00000 0.00000 0.00000 1.86480 A11 1.89710 -0.00001 -0.00003 0.00003 0.00000 1.89710 A12 1.80633 -0.00002 0.00003 -0.00022 -0.00019 1.80614 A13 1.89464 0.00001 0.00000 0.00003 0.00004 1.89468 A14 2.02058 -0.00002 0.00001 -0.00013 -0.00012 2.02047 A15 1.88376 0.00001 -0.00001 0.00006 0.00005 1.88381 A16 1.93928 0.00001 0.00000 0.00002 0.00002 1.93929 A17 1.85773 0.00000 -0.00002 0.00004 0.00001 1.85774 A18 1.86005 0.00000 0.00001 0.00000 0.00001 1.86006 A19 1.87370 -0.00001 0.00001 -0.00005 -0.00004 1.87366 A20 1.90073 0.00000 0.00000 -0.00003 -0.00003 1.90070 A21 1.97017 0.00001 0.00000 0.00004 0.00004 1.97021 A22 1.86405 0.00000 0.00000 0.00001 0.00001 1.86406 A23 1.92719 0.00000 0.00000 -0.00001 -0.00002 1.92718 A24 1.92427 0.00000 0.00000 0.00003 0.00003 1.92430 A25 1.94177 0.00000 0.00000 0.00003 0.00003 1.94180 A26 1.93603 0.00000 0.00000 -0.00001 -0.00002 1.93602 A27 1.93238 0.00001 0.00000 0.00005 0.00005 1.93243 A28 1.88496 0.00000 0.00000 -0.00001 -0.00001 1.88495 A29 1.88387 -0.00001 0.00001 -0.00003 -0.00002 1.88384 A30 1.88266 0.00000 0.00000 -0.00003 -0.00003 1.88262 A31 1.88896 0.00000 0.00000 0.00000 0.00000 1.88896 A32 1.76849 0.00000 0.00000 -0.00007 -0.00007 1.76842 A33 1.96122 0.00000 0.00000 0.00005 0.00004 1.96126 D1 -1.11120 0.00000 0.00005 -0.00046 -0.00042 -1.11162 D2 0.99512 0.00000 0.00005 -0.00051 -0.00046 0.99466 D3 3.05320 -0.00002 0.00008 -0.00074 -0.00066 3.05255 D4 3.06519 0.00001 0.00004 -0.00036 -0.00033 3.06487 D5 -1.11167 0.00001 0.00004 -0.00041 -0.00037 -1.11204 D6 0.94641 -0.00001 0.00008 -0.00064 -0.00057 0.94585 D7 0.97251 0.00000 0.00004 -0.00045 -0.00041 0.97210 D8 3.07884 0.00000 0.00004 -0.00050 -0.00045 3.07839 D9 -1.14627 -0.00002 0.00008 -0.00073 -0.00065 -1.14692 D10 3.08463 0.00000 0.00004 -0.00106 -0.00102 3.08361 D11 0.89023 0.00000 0.00003 -0.00101 -0.00098 0.88924 D12 -1.19168 0.00001 0.00001 -0.00097 -0.00096 -1.19263 D13 -1.06020 0.00000 0.00004 -0.00104 -0.00099 -1.06119 D14 3.02858 0.00000 0.00003 -0.00099 -0.00095 3.02762 D15 0.94667 0.00000 0.00001 -0.00094 -0.00093 0.94574 D16 0.94083 -0.00001 0.00003 -0.00110 -0.00108 0.93975 D17 -1.25358 -0.00001 0.00002 -0.00106 -0.00104 -1.25462 D18 2.94771 -0.00001 0.00000 -0.00101 -0.00102 2.94669 D19 1.14818 0.00002 0.00010 -0.00053 -0.00044 1.14775 D20 -0.98566 -0.00001 0.00012 -0.00085 -0.00073 -0.98640 D21 -2.96342 -0.00001 0.00012 -0.00076 -0.00064 -2.96407 D22 0.83150 0.00000 0.00001 0.00008 0.00009 0.83159 D23 -1.18063 0.00000 0.00000 0.00011 0.00011 -1.18052 D24 2.95933 0.00000 0.00001 0.00006 0.00006 2.95939 D25 -1.33997 0.00000 0.00000 0.00012 0.00012 -1.33985 D26 2.93108 0.00000 -0.00001 0.00015 0.00014 2.93122 D27 0.78785 0.00000 0.00000 0.00010 0.00009 0.78795 D28 2.92634 0.00000 0.00001 0.00007 0.00009 2.92642 D29 0.91421 0.00000 0.00001 0.00010 0.00011 0.91432 D30 -1.22902 0.00000 0.00001 0.00005 0.00006 -1.22896 D31 -1.29661 -0.00001 -0.00007 -0.00004 -0.00011 -1.29673 D32 0.73447 0.00000 -0.00008 0.00004 -0.00004 0.73443 D33 2.80551 0.00001 -0.00009 0.00008 -0.00001 2.80551 D34 1.04403 0.00000 0.00002 0.00007 0.00008 1.04412 D35 -1.05468 0.00000 0.00002 0.00007 0.00009 -1.05459 D36 3.13892 0.00000 0.00002 0.00009 0.00011 3.13903 D37 3.14145 0.00000 0.00002 0.00002 0.00005 3.14150 D38 1.04274 0.00000 0.00003 0.00002 0.00005 1.04279 D39 -1.04685 0.00000 0.00003 0.00004 0.00007 -1.04678 D40 -1.08601 0.00000 0.00002 0.00005 0.00007 -1.08594 D41 3.09846 0.00000 0.00003 0.00005 0.00007 3.09853 D42 1.00887 0.00000 0.00003 0.00007 0.00009 1.00897 D43 1.83957 0.00001 0.00051 0.00025 0.00075 1.84032 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002688 0.001800 NO RMS Displacement 0.000660 0.001200 YES Predicted change in Energy=-6.765216D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.596160 1.067585 2.053752 2 6 0 -1.210399 0.318071 1.555100 3 1 0 -1.020344 -0.654120 2.007884 4 1 0 -2.256412 0.571243 1.710098 5 6 0 -0.900395 0.294663 0.072141 6 1 0 -1.168604 1.251731 -0.385422 7 6 0 0.569863 0.033963 -0.272949 8 1 0 0.667349 -0.020466 -1.357672 9 6 0 1.198457 -1.172972 0.392674 10 1 0 0.509623 -2.009344 0.267056 11 1 0 1.274847 -0.985511 1.465073 12 6 0 2.566188 -1.520271 -0.180655 13 1 0 3.265670 -0.693309 -0.062360 14 1 0 2.495330 -1.752325 -1.244200 15 1 0 2.986010 -2.389411 0.323717 16 8 0 -1.591178 -0.746745 -0.609907 17 8 0 -2.984477 -0.466840 -0.554828 18 1 0 -3.153790 -0.171865 -1.455579 19 8 0 1.342271 1.192021 0.152500 20 8 0 1.175116 2.214625 -0.633735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089824 0.000000 3 H 1.773783 1.089169 0.000000 4 H 1.766604 1.087319 1.765802 0.000000 5 C 2.148662 1.515195 2.159092 2.144336 0.000000 6 H 2.512205 2.153856 3.063032 2.457152 1.094203 7 C 2.800272 2.567453 2.864335 3.494134 1.532550 8 H 3.797121 3.482067 3.817957 4.278984 2.145109 9 C 3.316614 3.062194 2.793061 4.088277 2.581061 10 H 3.725927 3.167711 2.684756 4.048796 2.708245 11 H 2.839439 2.807825 2.381673 3.866951 2.882843 12 C 4.657254 4.544772 4.289887 5.586308 3.921108 13 H 4.742616 4.865621 4.759975 5.935831 4.283722 14 H 5.327822 5.084786 4.913458 6.058539 4.177782 15 H 5.270274 5.143599 4.679586 6.178229 4.729872 16 O 3.372972 2.442556 2.680907 2.749919 1.423693 17 O 3.855284 2.866223 3.234252 2.595685 2.305727 18 H 4.515873 3.616765 4.096308 3.373278 2.762131 19 O 2.718043 3.040921 3.525994 3.970138 2.416870 20 O 3.416973 3.752146 4.475254 4.468740 2.914149 6 7 8 9 10 6 H 0.000000 7 C 2.125530 0.000000 8 H 2.436079 1.090454 0.000000 9 C 3.476722 1.514885 2.161956 0.000000 10 H 3.725156 2.114318 2.572985 1.090775 0.000000 11 H 3.794738 2.134725 3.044381 1.091338 1.751870 12 C 4.655598 2.531694 2.690794 1.523158 2.160809 13 H 4.852869 2.800116 2.980239 2.170369 3.071850 14 H 4.815212 2.800281 2.520659 2.167229 2.508582 15 H 5.569705 3.473689 3.716874 2.163290 2.506024 16 O 2.054963 2.322315 2.487484 2.994812 2.603188 17 O 2.505909 3.600499 3.765587 4.346645 3.906860 18 H 2.666988 3.912361 3.825391 4.833250 4.445717 19 O 2.568544 1.455582 2.050918 2.381503 3.309859 20 O 2.545947 2.291678 2.403653 3.539757 4.369923 11 12 13 14 15 11 H 0.000000 12 C 2.159155 0.000000 13 H 2.526224 1.089558 0.000000 14 H 3.068834 1.090871 1.763997 0.000000 15 H 2.490323 1.089057 1.761825 1.762104 0.000000 16 O 3.546358 4.250446 4.887907 4.255944 4.951834 17 O 4.742454 5.662120 6.273608 5.670626 6.333628 18 H 5.367034 6.013466 6.589570 5.869846 6.766133 19 O 2.543430 2.994243 2.701869 3.456803 3.944343 20 O 3.828291 4.011211 3.626702 4.225201 5.039167 16 17 18 19 20 16 O 0.000000 17 O 1.422204 0.000000 18 H 1.867459 0.962823 0.000000 19 O 3.597944 4.687524 4.965951 0.000000 20 O 4.052489 4.949616 5.011007 1.300702 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.582445 1.037259 2.082409 2 6 0 -1.201092 0.299159 1.572310 3 1 0 -1.012083 -0.681998 2.005781 4 1 0 -2.245655 0.552461 1.736587 5 6 0 -0.897478 0.302931 0.087850 6 1 0 -1.164705 1.269291 -0.350348 7 6 0 0.570493 0.044441 -0.268456 8 1 0 0.663192 0.010284 -1.354426 9 6 0 1.198223 -1.176755 0.371475 10 1 0 0.506306 -2.008543 0.233018 11 1 0 1.279752 -1.009874 1.446893 12 6 0 2.562431 -1.517198 -0.214223 13 1 0 3.264936 -0.694711 -0.083311 14 1 0 2.486336 -1.728847 -1.281656 15 1 0 2.981738 -2.396984 0.271785 16 8 0 -1.594340 -0.723307 -0.610807 17 8 0 -2.986530 -0.440349 -0.544425 18 1 0 -3.158774 -0.127858 -1.438690 19 8 0 1.348243 1.191926 0.175506 20 8 0 1.180869 2.229737 -0.590497 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0603963 1.0571112 0.8630784 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 501.0536225960 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 = 501.0416576719 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: "23-hp-ss-r006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000345 -0.000029 0.000010 Ang= -0.04 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) = -497.861928414 A.U. after 8 cycles NFock= 8 Conv=0.91D-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 0.000002656 0.000000051 -0.000001973 2 6 -0.000008825 -0.000003732 -0.000008904 3 1 -0.000002449 0.000003894 -0.000000801 4 1 0.000003646 0.000002346 0.000005589 5 6 -0.000005898 -0.000002260 0.000002122 6 1 0.000000677 -0.000002828 0.000000354 7 6 0.000018025 0.000017543 -0.000001325 8 1 -0.000003755 -0.000003479 -0.000000738 9 6 0.000002809 0.000006410 -0.000000145 10 1 -0.000000301 0.000003183 -0.000001665 11 1 0.000001111 -0.000001788 -0.000001718 12 6 0.000001702 -0.000001842 0.000001184 13 1 -0.000002032 -0.000002186 -0.000000243 14 1 -0.000000546 0.000000475 0.000001236 15 1 -0.000002163 0.000001867 -0.000002237 16 8 0.000019741 -0.000000666 -0.000005326 17 8 -0.000022296 0.000009952 -0.000009137 18 1 0.000004725 -0.000005555 0.000015831 19 8 -0.000009625 0.000021947 -0.000017140 20 8 0.000002796 -0.000043331 0.000025036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043331 RMS 0.000009876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049245 RMS 0.000006860 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.92D-08 DEPred=-6.77D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 3.65D-03 DXMaxT set to 4.26D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00262 0.00318 0.00359 0.00442 0.00608 Eigenvalues --- 0.00707 0.00914 0.03535 0.03779 0.04114 Eigenvalues --- 0.04795 0.04844 0.05467 0.05522 0.05554 Eigenvalues --- 0.05699 0.05769 0.07779 0.07876 0.08491 Eigenvalues --- 0.12275 0.15180 0.15988 0.16000 0.16004 Eigenvalues --- 0.16025 0.16135 0.16732 0.16911 0.17277 Eigenvalues --- 0.19618 0.20608 0.21979 0.24550 0.27698 Eigenvalues --- 0.29282 0.29948 0.30340 0.32467 0.33894 Eigenvalues --- 0.34003 0.34061 0.34111 0.34167 0.34173 Eigenvalues --- 0.34261 0.34297 0.34484 0.34919 0.36198 Eigenvalues --- 0.37972 0.42750 0.51205 0.61645 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.02630 -0.01020 -0.01582 -0.00338 0.00309 Iteration 1 RMS(Cart)= 0.00033692 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05947 0.00000 -0.00001 0.00000 -0.00001 2.05946 R2 2.05823 0.00000 -0.00001 -0.00001 -0.00002 2.05821 R3 2.05473 0.00000 -0.00001 -0.00002 -0.00002 2.05471 R4 2.86330 -0.00001 -0.00001 -0.00002 -0.00003 2.86327 R5 2.06774 0.00000 -0.00001 -0.00001 -0.00002 2.06773 R6 2.89610 0.00001 0.00000 0.00002 0.00002 2.89612 R7 2.69039 0.00000 0.00000 -0.00001 -0.00002 2.69037 R8 2.06066 0.00000 -0.00001 0.00000 -0.00001 2.06065 R9 2.86272 -0.00001 0.00000 -0.00001 -0.00001 2.86271 R10 2.75065 -0.00002 0.00000 -0.00008 -0.00008 2.75057 R11 2.06127 0.00000 -0.00001 -0.00002 -0.00002 2.06124 R12 2.06233 0.00000 -0.00001 -0.00001 -0.00002 2.06231 R13 2.87835 0.00000 -0.00001 0.00001 0.00000 2.87835 R14 2.05897 0.00000 -0.00001 -0.00001 -0.00002 2.05895 R15 2.06145 0.00000 -0.00001 -0.00001 -0.00002 2.06143 R16 2.05802 0.00000 -0.00001 -0.00001 -0.00002 2.05800 R17 2.68758 0.00002 0.00002 0.00004 0.00006 2.68763 R18 1.81947 -0.00002 -0.00001 -0.00005 -0.00006 1.81941 R19 2.45797 -0.00005 0.00002 -0.00007 -0.00005 2.45792 A1 1.90214 0.00000 0.00000 -0.00001 -0.00001 1.90213 A2 1.89320 0.00000 0.00000 -0.00002 -0.00001 1.89318 A3 1.92104 -0.00001 -0.00001 -0.00007 -0.00008 1.92096 A4 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A5 1.93626 0.00000 0.00000 0.00001 0.00001 1.93627 A6 1.91765 0.00001 0.00000 0.00009 0.00009 1.91774 A7 1.92369 0.00000 0.00000 -0.00001 -0.00001 1.92367 A8 2.00346 0.00000 0.00001 -0.00003 -0.00003 2.00344 A9 1.96157 0.00000 0.00001 0.00005 0.00006 1.96163 A10 1.86480 0.00000 0.00000 -0.00001 -0.00001 1.86478 A11 1.89710 0.00000 -0.00002 0.00002 0.00000 1.89710 A12 1.80614 0.00000 0.00000 0.00000 -0.00001 1.80613 A13 1.89468 0.00000 0.00000 -0.00002 -0.00002 1.89466 A14 2.02047 0.00001 0.00001 0.00000 0.00000 2.02047 A15 1.88381 0.00000 0.00001 0.00001 0.00001 1.88383 A16 1.93929 0.00000 -0.00001 -0.00002 -0.00003 1.93927 A17 1.85774 0.00001 -0.00001 0.00008 0.00007 1.85781 A18 1.86006 -0.00001 0.00001 -0.00004 -0.00003 1.86003 A19 1.87366 0.00000 0.00001 -0.00005 -0.00004 1.87362 A20 1.90070 0.00000 0.00000 0.00002 0.00002 1.90072 A21 1.97021 0.00000 0.00000 0.00001 0.00001 1.97021 A22 1.86406 0.00000 0.00001 0.00001 0.00001 1.86407 A23 1.92718 0.00000 0.00000 -0.00001 -0.00001 1.92717 A24 1.92430 0.00000 0.00000 0.00001 0.00001 1.92431 A25 1.94180 0.00000 0.00000 0.00001 0.00000 1.94180 A26 1.93602 0.00000 0.00000 -0.00001 -0.00001 1.93601 A27 1.93243 0.00000 0.00000 0.00001 0.00001 1.93244 A28 1.88495 0.00000 0.00000 0.00000 0.00000 1.88494 A29 1.88384 0.00000 0.00000 0.00000 0.00000 1.88385 A30 1.88262 0.00000 0.00000 -0.00001 -0.00001 1.88262 A31 1.88896 -0.00001 0.00000 -0.00002 -0.00002 1.88894 A32 1.76842 0.00000 -0.00001 -0.00002 -0.00003 1.76839 A33 1.96126 -0.00002 0.00000 -0.00006 -0.00006 1.96121 D1 -1.11162 0.00000 -0.00003 -0.00036 -0.00039 -1.11201 D2 0.99466 0.00000 -0.00002 -0.00042 -0.00044 0.99423 D3 3.05255 0.00000 -0.00001 -0.00041 -0.00042 3.05212 D4 3.06487 0.00000 -0.00003 -0.00031 -0.00034 3.06453 D5 -1.11204 0.00000 -0.00002 -0.00036 -0.00038 -1.11242 D6 0.94585 0.00000 -0.00001 -0.00036 -0.00037 0.94548 D7 0.97210 0.00000 -0.00003 -0.00037 -0.00040 0.97170 D8 3.07839 0.00000 -0.00002 -0.00043 -0.00045 3.07794 D9 -1.14692 0.00000 -0.00001 -0.00042 -0.00043 -1.14735 D10 3.08361 0.00000 -0.00001 0.00032 0.00032 3.08393 D11 0.88924 0.00000 0.00000 0.00037 0.00037 0.88961 D12 -1.19263 0.00000 -0.00002 0.00041 0.00039 -1.19224 D13 -1.06119 0.00000 0.00000 0.00027 0.00027 -1.06092 D14 3.02762 0.00000 0.00001 0.00032 0.00033 3.02795 D15 0.94574 0.00000 -0.00001 0.00036 0.00035 0.94609 D16 0.93975 0.00000 -0.00002 0.00028 0.00027 0.94002 D17 -1.25462 0.00000 -0.00001 0.00033 0.00032 -1.25430 D18 2.94669 0.00000 -0.00003 0.00037 0.00034 2.94703 D19 1.14775 0.00000 -0.00005 -0.00044 -0.00048 1.14726 D20 -0.98640 0.00000 -0.00004 -0.00047 -0.00051 -0.98690 D21 -2.96407 0.00000 -0.00003 -0.00045 -0.00049 -2.96455 D22 0.83159 0.00000 0.00000 -0.00005 -0.00005 0.83154 D23 -1.18052 0.00000 -0.00001 -0.00004 -0.00005 -1.18057 D24 2.95939 0.00000 0.00000 -0.00008 -0.00008 2.95930 D25 -1.33985 0.00000 0.00000 0.00000 0.00000 -1.33985 D26 2.93122 0.00000 -0.00001 0.00000 0.00000 2.93122 D27 0.78795 0.00000 0.00000 -0.00003 -0.00003 0.78791 D28 2.92642 0.00000 0.00002 -0.00007 -0.00005 2.92638 D29 0.91432 0.00000 0.00001 -0.00006 -0.00005 0.91426 D30 -1.22896 0.00000 0.00002 -0.00010 -0.00009 -1.22904 D31 -1.29673 0.00000 0.00000 -0.00011 -0.00011 -1.29684 D32 0.73443 0.00000 -0.00001 -0.00009 -0.00009 0.73434 D33 2.80551 0.00000 -0.00002 -0.00009 -0.00010 2.80540 D34 1.04412 0.00000 0.00000 0.00009 0.00009 1.04421 D35 -1.05459 0.00000 0.00000 0.00010 0.00010 -1.05449 D36 3.13903 0.00000 0.00000 0.00010 0.00010 3.13913 D37 3.14150 0.00000 0.00001 0.00003 0.00004 3.14153 D38 1.04279 0.00000 0.00001 0.00004 0.00004 1.04283 D39 -1.04678 0.00000 0.00001 0.00004 0.00005 -1.04673 D40 -1.08594 0.00000 0.00001 0.00004 0.00005 -1.08589 D41 3.09853 0.00000 0.00001 0.00005 0.00006 3.09859 D42 1.00897 0.00000 0.00001 0.00005 0.00007 1.00903 D43 1.84032 0.00000 0.00019 0.00011 0.00030 1.84062 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001296 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-1.305372D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0892 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0873 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5152 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0942 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5326 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4237 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0905 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5149 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4556 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0908 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0913 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5232 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0896 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0909 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0891 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4222 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9628 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3007 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.9847 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4722 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.0676 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4478 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9394 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.8732 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.2191 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.7899 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.3898 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.8449 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.6957 -DE/DX = 0.0 ! ! A12 A(7,5,16) 103.4842 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.557 -DE/DX = 0.0 ! ! A14 A(5,7,9) 115.7642 -DE/DX = 0.0 ! ! A15 A(5,7,19) 107.9345 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.1134 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.4408 -DE/DX = 0.0 ! ! A18 A(9,7,19) 106.5736 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.3528 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.9022 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.8845 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8028 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.4192 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.2543 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.257 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.9256 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.7199 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.9994 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9364 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8664 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.2296 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.323 -DE/DX = 0.0 ! ! A33 A(7,19,20) 112.3721 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -63.6912 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 56.99 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 174.898 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 175.6039 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -63.7149 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 54.193 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 55.6974 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 176.3786 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -65.7135 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 176.678 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 50.95 -DE/DX = 0.0 ! ! D12 D(2,5,7,19) -68.3329 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -60.802 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 173.47 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 54.1871 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 53.8439 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -71.8842 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 168.8329 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 65.7611 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -56.5163 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -169.8285 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 47.6464 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -67.6388 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 169.5605 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -76.768 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 167.9468 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 45.1461 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 167.6717 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) 52.3865 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) -70.4141 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) -74.2969 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) 42.0796 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) 160.7437 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 59.8235 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -60.4235 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) 179.853 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) 179.9944 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 59.7474 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -59.9761 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -62.22 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 177.533 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 57.8095 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 105.4427 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.596160 1.067585 2.053752 2 6 0 -1.210399 0.318071 1.555100 3 1 0 -1.020344 -0.654120 2.007884 4 1 0 -2.256412 0.571243 1.710098 5 6 0 -0.900395 0.294663 0.072141 6 1 0 -1.168604 1.251731 -0.385422 7 6 0 0.569863 0.033963 -0.272949 8 1 0 0.667349 -0.020466 -1.357672 9 6 0 1.198457 -1.172972 0.392674 10 1 0 0.509623 -2.009344 0.267056 11 1 0 1.274847 -0.985511 1.465073 12 6 0 2.566188 -1.520271 -0.180655 13 1 0 3.265670 -0.693309 -0.062360 14 1 0 2.495330 -1.752325 -1.244200 15 1 0 2.986010 -2.389411 0.323717 16 8 0 -1.591178 -0.746745 -0.609907 17 8 0 -2.984477 -0.466840 -0.554828 18 1 0 -3.153790 -0.171865 -1.455579 19 8 0 1.342271 1.192021 0.152500 20 8 0 1.175116 2.214625 -0.633735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089824 0.000000 3 H 1.773783 1.089169 0.000000 4 H 1.766604 1.087319 1.765802 0.000000 5 C 2.148662 1.515195 2.159092 2.144336 0.000000 6 H 2.512205 2.153856 3.063032 2.457152 1.094203 7 C 2.800272 2.567453 2.864335 3.494134 1.532550 8 H 3.797121 3.482067 3.817957 4.278984 2.145109 9 C 3.316614 3.062194 2.793061 4.088277 2.581061 10 H 3.725927 3.167711 2.684756 4.048796 2.708245 11 H 2.839439 2.807825 2.381673 3.866951 2.882843 12 C 4.657254 4.544772 4.289887 5.586308 3.921108 13 H 4.742616 4.865621 4.759975 5.935831 4.283722 14 H 5.327822 5.084786 4.913458 6.058539 4.177782 15 H 5.270274 5.143599 4.679586 6.178229 4.729872 16 O 3.372972 2.442556 2.680907 2.749919 1.423693 17 O 3.855284 2.866223 3.234252 2.595685 2.305727 18 H 4.515873 3.616765 4.096308 3.373278 2.762131 19 O 2.718043 3.040921 3.525994 3.970138 2.416870 20 O 3.416973 3.752146 4.475254 4.468740 2.914149 6 7 8 9 10 6 H 0.000000 7 C 2.125530 0.000000 8 H 2.436079 1.090454 0.000000 9 C 3.476722 1.514885 2.161956 0.000000 10 H 3.725156 2.114318 2.572985 1.090775 0.000000 11 H 3.794738 2.134725 3.044381 1.091338 1.751870 12 C 4.655598 2.531694 2.690794 1.523158 2.160809 13 H 4.852869 2.800116 2.980239 2.170369 3.071850 14 H 4.815212 2.800281 2.520659 2.167229 2.508582 15 H 5.569705 3.473689 3.716874 2.163290 2.506024 16 O 2.054963 2.322315 2.487484 2.994812 2.603188 17 O 2.505909 3.600499 3.765587 4.346645 3.906860 18 H 2.666988 3.912361 3.825391 4.833250 4.445717 19 O 2.568544 1.455582 2.050918 2.381503 3.309859 20 O 2.545947 2.291678 2.403653 3.539757 4.369923 11 12 13 14 15 11 H 0.000000 12 C 2.159155 0.000000 13 H 2.526224 1.089558 0.000000 14 H 3.068834 1.090871 1.763997 0.000000 15 H 2.490323 1.089057 1.761825 1.762104 0.000000 16 O 3.546358 4.250446 4.887907 4.255944 4.951834 17 O 4.742454 5.662120 6.273608 5.670626 6.333628 18 H 5.367034 6.013466 6.589570 5.869846 6.766133 19 O 2.543430 2.994243 2.701869 3.456803 3.944343 20 O 3.828291 4.011211 3.626702 4.225201 5.039167 16 17 18 19 20 16 O 0.000000 17 O 1.422204 0.000000 18 H 1.867459 0.962823 0.000000 19 O 3.597944 4.687524 4.965951 0.000000 20 O 4.052489 4.949616 5.011007 1.300702 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.582445 1.037259 2.082409 2 6 0 -1.201092 0.299159 1.572310 3 1 0 -1.012083 -0.681998 2.005781 4 1 0 -2.245655 0.552461 1.736587 5 6 0 -0.897478 0.302931 0.087850 6 1 0 -1.164705 1.269291 -0.350348 7 6 0 0.570493 0.044441 -0.268456 8 1 0 0.663192 0.010284 -1.354426 9 6 0 1.198223 -1.176755 0.371475 10 1 0 0.506306 -2.008543 0.233018 11 1 0 1.279752 -1.009874 1.446893 12 6 0 2.562431 -1.517198 -0.214223 13 1 0 3.264936 -0.694711 -0.083311 14 1 0 2.486336 -1.728847 -1.281656 15 1 0 2.981738 -2.396984 0.271785 16 8 0 -1.594340 -0.723307 -0.610807 17 8 0 -2.986530 -0.440349 -0.544425 18 1 0 -3.158774 -0.127858 -1.438690 19 8 0 1.348243 1.191926 0.175506 20 8 0 1.180869 2.229737 -0.590497 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0603963 1.0571112 0.8630784 ********************************************************************** 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 -- -19.37910 -19.32773 -19.32427 -19.32100 -10.36110 Alpha occ. eigenvalues -- -10.35587 -10.29970 -10.28333 -10.28147 -1.31417 Alpha occ. eigenvalues -- -1.24912 -1.03782 -0.99471 -0.88581 -0.85917 Alpha occ. eigenvalues -- -0.79269 -0.73396 -0.68603 -0.64254 -0.62044 Alpha occ. eigenvalues -- -0.61210 -0.59617 -0.57100 -0.55696 -0.53252 Alpha occ. eigenvalues -- -0.52117 -0.51057 -0.48676 -0.47463 -0.47219 Alpha occ. eigenvalues -- -0.44577 -0.43727 -0.42619 -0.39944 -0.37397 Alpha occ. eigenvalues -- -0.37034 -0.36631 Alpha virt. eigenvalues -- 0.02949 0.03275 0.03754 0.04578 0.05138 Alpha virt. eigenvalues -- 0.05492 0.05880 0.06397 0.06928 0.07738 Alpha virt. eigenvalues -- 0.08134 0.09071 0.10292 0.11062 0.11169 Alpha virt. eigenvalues -- 0.11585 0.12307 0.12361 0.12851 0.13147 Alpha virt. eigenvalues -- 0.13735 0.14284 0.14476 0.14860 0.15121 Alpha virt. eigenvalues -- 0.15621 0.15974 0.16685 0.16885 0.18124 Alpha virt. eigenvalues -- 0.18793 0.18943 0.19421 0.20054 0.20371 Alpha virt. eigenvalues -- 0.20977 0.21478 0.22492 0.23017 0.23411 Alpha virt. eigenvalues -- 0.23664 0.23870 0.24447 0.24642 0.25407 Alpha virt. eigenvalues -- 0.25764 0.26616 0.27126 0.27292 0.27651 Alpha virt. eigenvalues -- 0.28206 0.28995 0.29937 0.30197 0.30800 Alpha virt. eigenvalues -- 0.31171 0.31438 0.32230 0.32594 0.33603 Alpha virt. eigenvalues -- 0.33685 0.34248 0.35247 0.35491 0.35944 Alpha virt. eigenvalues -- 0.36722 0.36875 0.37294 0.37957 0.38263 Alpha virt. eigenvalues -- 0.38485 0.38873 0.38981 0.39611 0.40241 Alpha virt. eigenvalues -- 0.40428 0.40836 0.41511 0.41790 0.41985 Alpha virt. eigenvalues -- 0.42261 0.43663 0.44193 0.44322 0.44847 Alpha virt. eigenvalues -- 0.45265 0.45683 0.45790 0.46740 0.47278 Alpha virt. eigenvalues -- 0.47547 0.48493 0.49118 0.49514 0.49690 Alpha virt. eigenvalues -- 0.49978 0.50968 0.51790 0.52037 0.52325 Alpha virt. eigenvalues -- 0.53259 0.54147 0.54450 0.55268 0.55532 Alpha virt. eigenvalues -- 0.56169 0.56857 0.57536 0.58097 0.58455 Alpha virt. eigenvalues -- 0.58741 0.59837 0.60446 0.60515 0.60902 Alpha virt. eigenvalues -- 0.62185 0.62677 0.63406 0.64775 0.64923 Alpha virt. eigenvalues -- 0.65609 0.66862 0.67651 0.68159 0.69451 Alpha virt. eigenvalues -- 0.70797 0.71422 0.72416 0.73049 0.73996 Alpha virt. eigenvalues -- 0.74429 0.74876 0.75486 0.75767 0.76527 Alpha virt. eigenvalues -- 0.77149 0.77713 0.78161 0.79203 0.79421 Alpha virt. eigenvalues -- 0.80380 0.81520 0.82034 0.82743 0.82991 Alpha virt. eigenvalues -- 0.83873 0.84055 0.84720 0.85225 0.85931 Alpha virt. eigenvalues -- 0.86133 0.87177 0.87990 0.88694 0.88970 Alpha virt. eigenvalues -- 0.89208 0.90224 0.90928 0.91340 0.92064 Alpha virt. eigenvalues -- 0.92542 0.93059 0.93965 0.94289 0.95315 Alpha virt. eigenvalues -- 0.95474 0.96231 0.96715 0.97339 0.98206 Alpha virt. eigenvalues -- 0.98517 0.99472 0.99678 1.00351 1.00772 Alpha virt. eigenvalues -- 1.01761 1.01853 1.02468 1.03008 1.03872 Alpha virt. eigenvalues -- 1.04560 1.05086 1.05608 1.05870 1.07170 Alpha virt. eigenvalues -- 1.07615 1.09048 1.09651 1.10104 1.11076 Alpha virt. eigenvalues -- 1.11504 1.12378 1.13218 1.13506 1.14427 Alpha virt. eigenvalues -- 1.14727 1.15931 1.16823 1.17404 1.17644 Alpha virt. eigenvalues -- 1.18850 1.20224 1.20492 1.21273 1.21889 Alpha virt. eigenvalues -- 1.22861 1.23979 1.24327 1.24622 1.25158 Alpha virt. eigenvalues -- 1.25840 1.26962 1.28407 1.28808 1.29604 Alpha virt. eigenvalues -- 1.30337 1.31432 1.33406 1.33980 1.34577 Alpha virt. eigenvalues -- 1.34794 1.35542 1.36305 1.37110 1.37712 Alpha virt. eigenvalues -- 1.38451 1.39590 1.40563 1.42571 1.43291 Alpha virt. eigenvalues -- 1.44428 1.44707 1.45583 1.45778 1.46249 Alpha virt. eigenvalues -- 1.47275 1.47824 1.48805 1.49376 1.50222 Alpha virt. eigenvalues -- 1.50422 1.51442 1.51840 1.52881 1.53626 Alpha virt. eigenvalues -- 1.54164 1.54391 1.55101 1.55762 1.56731 Alpha virt. eigenvalues -- 1.57336 1.58289 1.58815 1.59476 1.60202 Alpha virt. eigenvalues -- 1.61112 1.62411 1.63090 1.63448 1.64016 Alpha virt. eigenvalues -- 1.64376 1.65656 1.67342 1.67898 1.68243 Alpha virt. eigenvalues -- 1.69193 1.69692 1.70501 1.71636 1.72748 Alpha virt. eigenvalues -- 1.73660 1.74712 1.75005 1.75710 1.76994 Alpha virt. eigenvalues -- 1.77495 1.77846 1.79509 1.79648 1.81462 Alpha virt. eigenvalues -- 1.82463 1.83344 1.83712 1.85113 1.85702 Alpha virt. eigenvalues -- 1.86172 1.87033 1.87193 1.88699 1.89576 Alpha virt. eigenvalues -- 1.90714 1.92164 1.93016 1.93383 1.93879 Alpha virt. eigenvalues -- 1.94629 1.96500 1.97271 1.98774 1.99345 Alpha virt. eigenvalues -- 2.00189 2.02044 2.03679 2.04362 2.06713 Alpha virt. eigenvalues -- 2.07710 2.08304 2.09389 2.10283 2.11181 Alpha virt. eigenvalues -- 2.11342 2.13054 2.13510 2.14338 2.14580 Alpha virt. eigenvalues -- 2.15380 2.16184 2.18240 2.18562 2.19560 Alpha virt. eigenvalues -- 2.21407 2.21730 2.22262 2.24192 2.24777 Alpha virt. eigenvalues -- 2.26214 2.27291 2.27779 2.28749 2.30395 Alpha virt. eigenvalues -- 2.31737 2.31892 2.33384 2.34193 2.35822 Alpha virt. eigenvalues -- 2.36919 2.38068 2.39919 2.40608 2.42077 Alpha virt. eigenvalues -- 2.42392 2.43701 2.44619 2.45758 2.47177 Alpha virt. eigenvalues -- 2.48044 2.51046 2.52604 2.54201 2.54475 Alpha virt. eigenvalues -- 2.55267 2.57156 2.60163 2.62421 2.63693 Alpha virt. eigenvalues -- 2.64837 2.67298 2.69423 2.70599 2.71786 Alpha virt. eigenvalues -- 2.73340 2.75901 2.77617 2.78312 2.80364 Alpha virt. eigenvalues -- 2.82665 2.83930 2.86436 2.88070 2.90435 Alpha virt. eigenvalues -- 2.91023 2.92805 2.94773 2.96627 2.99140 Alpha virt. eigenvalues -- 3.01428 3.03402 3.05424 3.06887 3.09285 Alpha virt. eigenvalues -- 3.11611 3.14595 3.16027 3.19093 3.20257 Alpha virt. eigenvalues -- 3.22388 3.23551 3.24824 3.25637 3.27569 Alpha virt. eigenvalues -- 3.28393 3.30702 3.32949 3.34823 3.35718 Alpha virt. eigenvalues -- 3.36926 3.37590 3.41281 3.41964 3.43365 Alpha virt. eigenvalues -- 3.44526 3.45260 3.46751 3.47587 3.48384 Alpha virt. eigenvalues -- 3.49441 3.51153 3.51992 3.53532 3.55439 Alpha virt. eigenvalues -- 3.56158 3.58079 3.58704 3.59218 3.60862 Alpha virt. eigenvalues -- 3.62288 3.64072 3.64671 3.66125 3.67818 Alpha virt. eigenvalues -- 3.69840 3.70189 3.72103 3.73537 3.73844 Alpha virt. eigenvalues -- 3.74590 3.75970 3.77044 3.78248 3.80362 Alpha virt. eigenvalues -- 3.80705 3.81195 3.82628 3.83914 3.87211 Alpha virt. eigenvalues -- 3.88600 3.89204 3.90671 3.91284 3.93728 Alpha virt. eigenvalues -- 3.96716 3.97298 3.98587 4.00039 4.01312 Alpha virt. eigenvalues -- 4.02735 4.04126 4.04967 4.06478 4.07622 Alpha virt. eigenvalues -- 4.08324 4.09187 4.10714 4.11727 4.12594 Alpha virt. eigenvalues -- 4.13779 4.15604 4.17126 4.18307 4.18631 Alpha virt. eigenvalues -- 4.20726 4.23077 4.24854 4.25192 4.26374 Alpha virt. eigenvalues -- 4.27494 4.32080 4.32603 4.34277 4.34709 Alpha virt. eigenvalues -- 4.35825 4.36389 4.40979 4.41141 4.42331 Alpha virt. eigenvalues -- 4.44320 4.45650 4.47423 4.49256 4.50922 Alpha virt. eigenvalues -- 4.50989 4.52887 4.53315 4.56677 4.57359 Alpha virt. eigenvalues -- 4.57980 4.59442 4.60296 4.60558 4.62949 Alpha virt. eigenvalues -- 4.63377 4.65239 4.68151 4.69844 4.70184 Alpha virt. eigenvalues -- 4.72221 4.72912 4.74759 4.78768 4.80342 Alpha virt. eigenvalues -- 4.81725 4.83536 4.85808 4.87080 4.89812 Alpha virt. eigenvalues -- 4.93228 4.94093 4.95105 4.96342 4.97619 Alpha virt. eigenvalues -- 4.98539 4.99764 5.01766 5.03122 5.04875 Alpha virt. eigenvalues -- 5.07190 5.08000 5.09422 5.10657 5.11260 Alpha virt. eigenvalues -- 5.13670 5.14963 5.18556 5.18737 5.19392 Alpha virt. eigenvalues -- 5.21083 5.22577 5.23382 5.25361 5.26770 Alpha virt. eigenvalues -- 5.28245 5.29054 5.32501 5.34661 5.36660 Alpha virt. eigenvalues -- 5.39823 5.41664 5.43321 5.45453 5.46476 Alpha virt. eigenvalues -- 5.50179 5.55518 5.56749 5.57143 5.57358 Alpha virt. eigenvalues -- 5.62265 5.63009 5.68165 5.69594 5.73750 Alpha virt. eigenvalues -- 5.76373 5.77228 5.85007 5.87316 5.88743 Alpha virt. eigenvalues -- 5.89986 5.93999 5.96033 5.97534 5.99679 Alpha virt. eigenvalues -- 6.01468 6.02111 6.02908 6.08782 6.10103 Alpha virt. eigenvalues -- 6.14434 6.21366 6.23012 6.24472 6.27850 Alpha virt. eigenvalues -- 6.28450 6.31812 6.38905 6.42198 6.43455 Alpha virt. eigenvalues -- 6.46691 6.48290 6.48974 6.50012 6.52161 Alpha virt. eigenvalues -- 6.56654 6.58117 6.60643 6.62467 6.66203 Alpha virt. eigenvalues -- 6.66730 6.67996 6.69520 6.74610 6.76291 Alpha virt. eigenvalues -- 6.78885 6.79566 6.80776 6.88041 6.92550 Alpha virt. eigenvalues -- 6.94475 6.95947 6.97465 7.00481 7.02601 Alpha virt. eigenvalues -- 7.03654 7.08796 7.12639 7.16268 7.19225 Alpha virt. eigenvalues -- 7.20060 7.26142 7.28622 7.30241 7.32731 Alpha virt. eigenvalues -- 7.41629 7.45681 7.47579 7.65048 7.73369 Alpha virt. eigenvalues -- 7.80467 7.85095 7.96360 8.22950 8.33445 Alpha virt. eigenvalues -- 8.36238 13.50950 15.09190 15.49362 15.51665 Alpha virt. eigenvalues -- 17.42174 17.57542 18.02632 18.28051 18.88231 Beta occ. eigenvalues -- -19.37032 -19.32429 -19.32095 -19.31085 -10.36145 Beta occ. eigenvalues -- -10.35557 -10.29968 -10.28332 -10.28148 -1.28592 Beta occ. eigenvalues -- -1.24896 -1.03598 -0.96968 -0.87385 -0.85758 Beta occ. eigenvalues -- -0.78753 -0.73345 -0.67985 -0.63656 -0.60669 Beta occ. eigenvalues -- -0.59644 -0.59334 -0.56484 -0.53324 -0.51992 Beta occ. eigenvalues -- -0.51152 -0.50143 -0.48243 -0.47300 -0.46930 Beta occ. eigenvalues -- -0.44301 -0.43167 -0.41857 -0.39879 -0.36888 Beta occ. eigenvalues -- -0.35394 Beta virt. eigenvalues -- -0.03759 0.02970 0.03282 0.03778 0.04604 Beta virt. eigenvalues -- 0.05153 0.05513 0.05968 0.06413 0.06941 Beta virt. eigenvalues -- 0.07784 0.08146 0.09197 0.10349 0.11093 Beta virt. eigenvalues -- 0.11228 0.11637 0.12358 0.12402 0.12903 Beta virt. eigenvalues -- 0.13187 0.13767 0.14465 0.14572 0.14926 Beta virt. eigenvalues -- 0.15177 0.15666 0.16087 0.16790 0.16929 Beta virt. eigenvalues -- 0.18141 0.18841 0.18967 0.19722 0.20099 Beta virt. eigenvalues -- 0.20450 0.21113 0.21640 0.22513 0.23258 Beta virt. eigenvalues -- 0.23620 0.23734 0.24184 0.24559 0.24779 Beta virt. eigenvalues -- 0.25460 0.25961 0.26710 0.27319 0.27378 Beta virt. eigenvalues -- 0.27718 0.28328 0.29059 0.29998 0.30356 Beta virt. eigenvalues -- 0.30994 0.31339 0.31546 0.32280 0.32681 Beta virt. eigenvalues -- 0.33623 0.33751 0.34276 0.35276 0.35520 Beta virt. eigenvalues -- 0.35962 0.36791 0.36912 0.37337 0.37977 Beta virt. eigenvalues -- 0.38294 0.38529 0.38922 0.39053 0.39639 Beta virt. eigenvalues -- 0.40263 0.40442 0.40862 0.41521 0.41844 Beta virt. eigenvalues -- 0.42108 0.42280 0.43679 0.44264 0.44358 Beta virt. eigenvalues -- 0.44875 0.45295 0.45753 0.45820 0.46794 Beta virt. eigenvalues -- 0.47303 0.47562 0.48588 0.49146 0.49533 Beta virt. eigenvalues -- 0.49704 0.50002 0.51000 0.51811 0.52052 Beta virt. eigenvalues -- 0.52340 0.53299 0.54184 0.54474 0.55333 Beta virt. eigenvalues -- 0.55586 0.56234 0.56897 0.57557 0.58159 Beta virt. eigenvalues -- 0.58475 0.58785 0.59889 0.60488 0.60560 Beta virt. eigenvalues -- 0.60944 0.62338 0.62718 0.63456 0.64842 Beta virt. eigenvalues -- 0.65028 0.65687 0.66888 0.67689 0.68281 Beta virt. eigenvalues -- 0.69487 0.70825 0.71467 0.72482 0.73087 Beta virt. eigenvalues -- 0.74050 0.74664 0.74926 0.75523 0.75866 Beta virt. eigenvalues -- 0.76557 0.77189 0.77833 0.78191 0.79298 Beta virt. eigenvalues -- 0.79567 0.80527 0.81583 0.82132 0.82843 Beta virt. eigenvalues -- 0.83192 0.83956 0.84248 0.84801 0.85273 Beta virt. eigenvalues -- 0.85983 0.86174 0.87273 0.88110 0.88828 Beta virt. eigenvalues -- 0.88990 0.89240 0.90327 0.90954 0.91413 Beta virt. eigenvalues -- 0.92275 0.92608 0.93207 0.94054 0.94356 Beta virt. eigenvalues -- 0.95393 0.95519 0.96312 0.96783 0.97463 Beta virt. eigenvalues -- 0.98282 0.98599 0.99538 0.99802 1.00398 Beta virt. eigenvalues -- 1.00830 1.01821 1.01939 1.02576 1.03044 Beta virt. eigenvalues -- 1.03952 1.04593 1.05213 1.05734 1.06053 Beta virt. eigenvalues -- 1.07268 1.07662 1.09077 1.09698 1.10148 Beta virt. eigenvalues -- 1.11099 1.11562 1.12434 1.13267 1.13581 Beta virt. eigenvalues -- 1.14475 1.14775 1.15950 1.16948 1.17449 Beta virt. eigenvalues -- 1.17730 1.18905 1.20255 1.20540 1.21289 Beta virt. eigenvalues -- 1.21922 1.22940 1.24019 1.24359 1.24655 Beta virt. eigenvalues -- 1.25249 1.25884 1.27067 1.28466 1.28860 Beta virt. eigenvalues -- 1.29726 1.30371 1.31562 1.33432 1.34055 Beta virt. eigenvalues -- 1.34671 1.34841 1.35595 1.36345 1.37156 Beta virt. eigenvalues -- 1.37722 1.38501 1.39763 1.40623 1.42695 Beta virt. eigenvalues -- 1.43309 1.44552 1.44758 1.45707 1.45887 Beta virt. eigenvalues -- 1.46271 1.47340 1.48076 1.48884 1.49418 Beta virt. eigenvalues -- 1.50297 1.50728 1.51488 1.51932 1.53006 Beta virt. eigenvalues -- 1.53781 1.54177 1.54442 1.55151 1.55966 Beta virt. eigenvalues -- 1.56772 1.57402 1.58332 1.58855 1.59538 Beta virt. eigenvalues -- 1.60254 1.61160 1.62514 1.63137 1.63608 Beta virt. eigenvalues -- 1.64067 1.64433 1.65741 1.67408 1.67947 Beta virt. eigenvalues -- 1.68301 1.69265 1.69811 1.70561 1.71697 Beta virt. eigenvalues -- 1.72839 1.73761 1.74736 1.75091 1.75781 Beta virt. eigenvalues -- 1.77069 1.77556 1.77926 1.79600 1.79764 Beta virt. eigenvalues -- 1.81554 1.82493 1.83441 1.83806 1.85170 Beta virt. eigenvalues -- 1.85745 1.86227 1.87095 1.87242 1.88776 Beta virt. eigenvalues -- 1.89729 1.90802 1.92269 1.93104 1.93454 Beta virt. eigenvalues -- 1.94014 1.94694 1.96538 1.97356 1.99140 Beta virt. eigenvalues -- 1.99437 2.00250 2.02355 2.03856 2.04445 Beta virt. eigenvalues -- 2.07059 2.07966 2.08479 2.09724 2.10415 Beta virt. eigenvalues -- 2.11420 2.11931 2.13269 2.13891 2.14710 Beta virt. eigenvalues -- 2.14946 2.15788 2.16725 2.18480 2.19151 Beta virt. eigenvalues -- 2.19621 2.21823 2.22229 2.22691 2.24559 Beta virt. eigenvalues -- 2.25077 2.26461 2.27582 2.28222 2.29160 Beta virt. eigenvalues -- 2.30554 2.31954 2.32113 2.33627 2.34448 Beta virt. eigenvalues -- 2.36004 2.37230 2.38198 2.40193 2.40802 Beta virt. eigenvalues -- 2.42145 2.42767 2.43986 2.44768 2.45940 Beta virt. eigenvalues -- 2.47507 2.48281 2.51370 2.52932 2.54539 Beta virt. eigenvalues -- 2.54622 2.55790 2.57348 2.60364 2.62625 Beta virt. eigenvalues -- 2.63801 2.65047 2.67437 2.69566 2.70865 Beta virt. eigenvalues -- 2.72012 2.73512 2.76067 2.77847 2.78665 Beta virt. eigenvalues -- 2.80547 2.83070 2.84065 2.86846 2.88310 Beta virt. eigenvalues -- 2.90556 2.91244 2.92927 2.95108 2.96832 Beta virt. eigenvalues -- 2.99244 3.01626 3.03811 3.05897 3.06993 Beta virt. eigenvalues -- 3.09484 3.11743 3.14736 3.16115 3.19245 Beta virt. eigenvalues -- 3.20726 3.22510 3.23640 3.24865 3.25681 Beta virt. eigenvalues -- 3.27653 3.29204 3.30829 3.33134 3.35179 Beta virt. eigenvalues -- 3.35809 3.37439 3.37920 3.41513 3.42007 Beta virt. eigenvalues -- 3.43463 3.44606 3.45283 3.46873 3.47776 Beta virt. eigenvalues -- 3.48444 3.49517 3.51229 3.52052 3.53641 Beta virt. eigenvalues -- 3.55491 3.56213 3.58130 3.58814 3.59356 Beta virt. eigenvalues -- 3.60921 3.62424 3.64120 3.64815 3.66144 Beta virt. eigenvalues -- 3.67862 3.69898 3.70232 3.72152 3.73619 Beta virt. eigenvalues -- 3.73862 3.74633 3.76011 3.77091 3.78309 Beta virt. eigenvalues -- 3.80410 3.80738 3.81243 3.82669 3.83950 Beta virt. eigenvalues -- 3.87260 3.88679 3.89252 3.90721 3.91337 Beta virt. eigenvalues -- 3.93788 3.96777 3.97354 3.98733 4.00072 Beta virt. eigenvalues -- 4.01388 4.02866 4.04211 4.05031 4.06560 Beta virt. eigenvalues -- 4.07838 4.08419 4.09257 4.10786 4.11775 Beta virt. eigenvalues -- 4.12714 4.13903 4.15643 4.17201 4.18431 Beta virt. eigenvalues -- 4.18685 4.21002 4.23181 4.24964 4.25322 Beta virt. eigenvalues -- 4.26498 4.27549 4.32292 4.32682 4.34512 Beta virt. eigenvalues -- 4.34989 4.35897 4.36759 4.41286 4.41610 Beta virt. eigenvalues -- 4.43028 4.44484 4.46173 4.47550 4.49337 Beta virt. eigenvalues -- 4.50991 4.51230 4.52934 4.53564 4.57038 Beta virt. eigenvalues -- 4.57519 4.58175 4.59806 4.60567 4.60635 Beta virt. eigenvalues -- 4.63382 4.63632 4.65367 4.68290 4.70276 Beta virt. eigenvalues -- 4.70336 4.72414 4.74000 4.74913 4.79138 Beta virt. eigenvalues -- 4.80414 4.81785 4.83606 4.86150 4.87318 Beta virt. eigenvalues -- 4.89925 4.93311 4.94601 4.95484 4.96473 Beta virt. eigenvalues -- 4.97646 4.98621 4.99834 5.01852 5.03182 Beta virt. eigenvalues -- 5.05036 5.07318 5.08029 5.09460 5.10733 Beta virt. eigenvalues -- 5.11298 5.13712 5.15010 5.18595 5.18771 Beta virt. eigenvalues -- 5.19466 5.21104 5.22599 5.23473 5.25422 Beta virt. eigenvalues -- 5.26837 5.28314 5.29144 5.32591 5.34706 Beta virt. eigenvalues -- 5.36713 5.39876 5.41717 5.43399 5.45484 Beta virt. eigenvalues -- 5.46513 5.50230 5.55547 5.56791 5.57196 Beta virt. eigenvalues -- 5.57408 5.62300 5.63106 5.68227 5.69773 Beta virt. eigenvalues -- 5.73811 5.76583 5.77355 5.85967 5.87519 Beta virt. eigenvalues -- 5.88803 5.90974 5.94576 5.96116 5.98144 Beta virt. eigenvalues -- 6.00069 6.01536 6.02759 6.03311 6.09267 Beta virt. eigenvalues -- 6.10430 6.14606 6.23451 6.24075 6.26988 Beta virt. eigenvalues -- 6.28547 6.31446 6.33019 6.39868 6.42680 Beta virt. eigenvalues -- 6.43883 6.47215 6.48577 6.49821 6.50693 Beta virt. eigenvalues -- 6.54606 6.56834 6.58292 6.60977 6.63846 Beta virt. eigenvalues -- 6.66689 6.67570 6.69537 6.70067 6.76265 Beta virt. eigenvalues -- 6.76816 6.80681 6.84001 6.84375 6.88587 Beta virt. eigenvalues -- 6.93310 6.94662 6.96269 6.98947 7.02735 Beta virt. eigenvalues -- 7.03680 7.05786 7.09185 7.12977 7.17822 Beta virt. eigenvalues -- 7.20194 7.22993 7.27085 7.28997 7.31574 Beta virt. eigenvalues -- 7.34290 7.42807 7.46671 7.49518 7.65164 Beta virt. eigenvalues -- 7.73460 7.80500 7.86024 7.97581 8.22973 Beta virt. eigenvalues -- 8.34252 8.36466 13.53832 15.09205 15.49423 Beta virt. eigenvalues -- 15.52960 17.42179 17.57570 18.02623 18.28058 Beta virt. eigenvalues -- 18.88236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.384081 0.357837 -0.012692 -0.006974 0.049668 -0.019924 2 C 0.357837 6.263319 0.343347 0.468837 -0.212195 -0.185581 3 H -0.012692 0.343347 0.449718 -0.031005 -0.010287 -0.000998 4 H -0.006974 0.468837 -0.031005 0.463338 -0.037592 -0.032409 5 C 0.049668 -0.212195 -0.010287 -0.037592 6.066322 0.486850 6 H -0.019924 -0.185581 -0.000998 -0.032409 0.486850 0.658897 7 C -0.046771 0.018932 -0.010122 -0.026160 -0.375776 -0.087341 8 H 0.003222 0.036334 0.004183 -0.000812 -0.214565 -0.084690 9 C -0.002926 -0.078345 -0.008472 0.002513 0.027190 0.037289 10 H -0.004185 -0.013989 -0.003755 0.002216 0.016818 0.005689 11 H -0.010213 -0.031844 -0.014045 0.000633 -0.052370 0.002707 12 C 0.002399 -0.006947 -0.001082 -0.000582 -0.003814 0.001893 13 H 0.000060 0.001770 0.000467 -0.000041 0.007933 -0.000038 14 H 0.000141 0.001191 0.000074 0.000191 0.009938 -0.000059 15 H 0.000056 -0.000953 -0.000305 -0.000036 -0.000777 0.000218 16 O -0.003058 0.083425 0.016841 0.014241 -0.174942 -0.045118 17 O 0.009730 0.020207 -0.003733 -0.034087 -0.122307 -0.007417 18 H -0.001560 -0.004825 0.000257 -0.000336 0.000293 0.033513 19 O 0.009502 0.009692 -0.001211 0.010070 0.012397 -0.033387 20 O 0.009790 -0.009397 0.000126 -0.000254 0.057057 -0.005315 7 8 9 10 11 12 1 H -0.046771 0.003222 -0.002926 -0.004185 -0.010213 0.002399 2 C 0.018932 0.036334 -0.078345 -0.013989 -0.031844 -0.006947 3 H -0.010122 0.004183 -0.008472 -0.003755 -0.014045 -0.001082 4 H -0.026160 -0.000812 0.002513 0.002216 0.000633 -0.000582 5 C -0.375776 -0.214565 0.027190 0.016818 -0.052370 -0.003814 6 H -0.087341 -0.084690 0.037289 0.005689 0.002707 0.001893 7 C 5.923861 0.390872 -0.166489 -0.077600 0.006889 0.041058 8 H 0.390872 0.649841 -0.129350 -0.005980 0.009748 -0.009325 9 C -0.166489 -0.129350 6.001320 0.408290 0.417784 -0.089642 10 H -0.077600 -0.005980 0.408290 0.403353 -0.015497 -0.042471 11 H 0.006889 0.009748 0.417784 -0.015497 0.564718 -0.068511 12 C 0.041058 -0.009325 -0.089642 -0.042471 -0.068511 6.033960 13 H -0.021939 -0.003164 0.014550 0.003315 -0.018211 0.380404 14 H 0.000498 -0.016221 0.004660 -0.004273 -0.009673 0.395271 15 H -0.005838 -0.001501 -0.037797 -0.008188 -0.002244 0.443045 16 O 0.044973 0.005660 -0.004914 -0.016518 -0.006636 0.003125 17 O 0.017723 -0.000223 -0.009214 -0.000689 0.000747 0.000040 18 H -0.008715 -0.004057 0.002751 0.000545 0.000511 -0.000377 19 O -0.062660 -0.071564 0.064023 0.000281 0.012321 -0.009177 20 O -0.153080 0.047291 -0.010798 -0.001305 -0.004394 -0.001055 13 14 15 16 17 18 1 H 0.000060 0.000141 0.000056 -0.003058 0.009730 -0.001560 2 C 0.001770 0.001191 -0.000953 0.083425 0.020207 -0.004825 3 H 0.000467 0.000074 -0.000305 0.016841 -0.003733 0.000257 4 H -0.000041 0.000191 -0.000036 0.014241 -0.034087 -0.000336 5 C 0.007933 0.009938 -0.000777 -0.174942 -0.122307 0.000293 6 H -0.000038 -0.000059 0.000218 -0.045118 -0.007417 0.033513 7 C -0.021939 0.000498 -0.005838 0.044973 0.017723 -0.008715 8 H -0.003164 -0.016221 -0.001501 0.005660 -0.000223 -0.004057 9 C 0.014550 0.004660 -0.037797 -0.004914 -0.009214 0.002751 10 H 0.003315 -0.004273 -0.008188 -0.016518 -0.000689 0.000545 11 H -0.018211 -0.009673 -0.002244 -0.006636 0.000747 0.000511 12 C 0.380404 0.395271 0.443045 0.003125 0.000040 -0.000377 13 H 0.355984 0.008445 -0.009257 -0.000227 -0.000014 0.000011 14 H 0.008445 0.360219 0.005633 -0.000584 0.000029 0.000019 15 H -0.009257 0.005633 0.364365 0.000339 0.000025 -0.000045 16 O -0.000227 -0.000584 0.000339 8.712811 -0.185604 0.026615 17 O -0.000014 0.000029 0.000025 -0.185604 8.465403 0.176353 18 H 0.000011 0.000019 -0.000045 0.026615 0.176353 0.612622 19 O -0.011098 -0.000648 0.002749 0.009156 -0.001756 -0.000368 20 O 0.002741 -0.002336 -0.000791 -0.001055 0.000509 0.000609 19 20 1 H 0.009502 0.009790 2 C 0.009692 -0.009397 3 H -0.001211 0.000126 4 H 0.010070 -0.000254 5 C 0.012397 0.057057 6 H -0.033387 -0.005315 7 C -0.062660 -0.153080 8 H -0.071564 0.047291 9 C 0.064023 -0.010798 10 H 0.000281 -0.001305 11 H 0.012321 -0.004394 12 C -0.009177 -0.001055 13 H -0.011098 0.002741 14 H -0.000648 -0.002336 15 H 0.002749 -0.000791 16 O 0.009156 -0.001055 17 O -0.001756 0.000509 18 H -0.000368 0.000609 19 O 8.604804 -0.290708 20 O -0.290708 8.769176 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000357 -0.000924 -0.000357 -0.002225 0.001087 0.000696 2 C -0.000924 0.004921 -0.000298 -0.000494 -0.006585 -0.000745 3 H -0.000357 -0.000298 -0.000613 0.000800 -0.002897 -0.000482 4 H -0.002225 -0.000494 0.000800 0.003869 -0.008499 -0.000889 5 C 0.001087 -0.006585 -0.002897 -0.008499 0.087580 0.006648 6 H 0.000696 -0.000745 -0.000482 -0.000889 0.006648 -0.004360 7 C 0.005800 -0.001149 0.004316 0.006113 -0.020215 -0.002547 8 H -0.000033 0.001852 0.000442 0.000746 -0.036677 -0.002921 9 C -0.001096 0.001451 -0.000887 0.000364 0.001181 -0.001124 10 H -0.000334 0.000430 -0.000048 0.000209 -0.003982 -0.000329 11 H 0.001511 0.001186 0.000659 -0.000003 0.008593 0.000134 12 C -0.000146 -0.000379 0.000047 -0.000051 -0.004196 0.000008 13 H -0.000015 -0.000036 -0.000001 -0.000031 -0.000325 0.000058 14 H -0.000043 -0.000018 -0.000058 0.000024 0.000641 -0.000051 15 H 0.000021 0.000027 -0.000060 0.000047 0.001808 -0.000018 16 O -0.000168 -0.000534 -0.000059 0.000565 -0.001687 0.000982 17 O 0.000131 0.000123 -0.000029 -0.000712 0.002295 0.000161 18 H 0.000037 -0.000045 -0.000014 -0.000102 0.000427 0.000159 19 O -0.006456 0.003252 -0.000439 0.001610 -0.031900 -0.004498 20 O 0.001418 -0.002455 -0.000045 -0.001195 0.018297 0.007183 7 8 9 10 11 12 1 H 0.005800 -0.000033 -0.001096 -0.000334 0.001511 -0.000146 2 C -0.001149 0.001852 0.001451 0.000430 0.001186 -0.000379 3 H 0.004316 0.000442 -0.000887 -0.000048 0.000659 0.000047 4 H 0.006113 0.000746 0.000364 0.000209 -0.000003 -0.000051 5 C -0.020215 -0.036677 0.001181 -0.003982 0.008593 -0.004196 6 H -0.002547 -0.002921 -0.001124 -0.000329 0.000134 0.000008 7 C -0.013617 0.024084 -0.016923 0.000777 -0.001297 0.007282 8 H 0.024084 0.046547 -0.009160 0.001184 -0.001167 0.000691 9 C -0.016923 -0.009160 0.018092 -0.001124 -0.004882 -0.002439 10 H 0.000777 0.001184 -0.001124 -0.000681 0.004686 -0.001755 11 H -0.001297 -0.001167 -0.004882 0.004686 -0.014441 0.004461 12 C 0.007282 0.000691 -0.002439 -0.001755 0.004461 0.003816 13 H 0.000504 0.000486 -0.000542 -0.000359 0.001930 -0.000011 14 H -0.006297 -0.002646 0.004967 0.000533 0.000889 -0.003612 15 H -0.008824 -0.001460 0.005078 0.000205 -0.002316 -0.002426 16 O 0.001743 0.000309 0.000460 -0.000221 0.000821 -0.000378 17 O -0.002930 -0.000530 0.000093 -0.000028 0.000042 -0.000027 18 H -0.000506 -0.000219 0.000048 0.000000 -0.000015 0.000005 19 O 0.026144 -0.017779 0.016550 0.001573 -0.002844 -0.001659 20 O -0.015942 0.003315 -0.005443 -0.000360 0.000121 -0.000339 13 14 15 16 17 18 1 H -0.000015 -0.000043 0.000021 -0.000168 0.000131 0.000037 2 C -0.000036 -0.000018 0.000027 -0.000534 0.000123 -0.000045 3 H -0.000001 -0.000058 -0.000060 -0.000059 -0.000029 -0.000014 4 H -0.000031 0.000024 0.000047 0.000565 -0.000712 -0.000102 5 C -0.000325 0.000641 0.001808 -0.001687 0.002295 0.000427 6 H 0.000058 -0.000051 -0.000018 0.000982 0.000161 0.000159 7 C 0.000504 -0.006297 -0.008824 0.001743 -0.002930 -0.000506 8 H 0.000486 -0.002646 -0.001460 0.000309 -0.000530 -0.000219 9 C -0.000542 0.004967 0.005078 0.000460 0.000093 0.000048 10 H -0.000359 0.000533 0.000205 -0.000221 -0.000028 0.000000 11 H 0.001930 0.000889 -0.002316 0.000821 0.000042 -0.000015 12 C -0.000011 -0.003612 -0.002426 -0.000378 -0.000027 0.000005 13 H 0.000600 -0.001267 -0.001246 -0.000037 0.000006 0.000001 14 H -0.001267 0.001693 0.002434 -0.000073 -0.000013 0.000006 15 H -0.001246 0.002434 0.005703 0.000118 0.000001 0.000005 16 O -0.000037 -0.000073 0.000118 -0.002494 -0.000141 0.000132 17 O 0.000006 -0.000013 0.000001 -0.000141 0.002931 0.000218 18 H 0.000001 0.000006 0.000005 0.000132 0.000218 -0.000131 19 O 0.001387 0.003950 0.001532 0.000401 -0.000261 -0.000046 20 O 0.000079 -0.000610 -0.000301 -0.000507 0.000301 0.000062 19 20 1 H -0.006456 0.001418 2 C 0.003252 -0.002455 3 H -0.000439 -0.000045 4 H 0.001610 -0.001195 5 C -0.031900 0.018297 6 H -0.004498 0.007183 7 C 0.026144 -0.015942 8 H -0.017779 0.003315 9 C 0.016550 -0.005443 10 H 0.001573 -0.000360 11 H -0.002844 0.000121 12 C -0.001659 -0.000339 13 H 0.001387 0.000079 14 H 0.003950 -0.000610 15 H 0.001532 -0.000301 16 O 0.000401 -0.000507 17 O -0.000261 0.000301 18 H -0.000046 0.000062 19 O 0.452445 -0.160807 20 O -0.160807 0.868731 Mulliken charges and spin densities: 1 2 1 H 0.281816 -0.001453 2 C -1.060814 -0.000420 3 H 0.282695 -0.000023 4 H 0.208249 0.000146 5 C 0.470158 0.011596 6 H 0.275219 -0.001935 7 C 0.597685 -0.013484 8 H 0.394304 0.007066 9 C -0.442422 0.004667 10 H 0.353942 0.000375 11 H 0.217582 -0.001931 12 C -1.068212 -0.001107 13 H 0.288309 0.001181 14 H 0.247487 0.000449 15 H 0.251303 0.000328 16 O -0.478530 -0.000767 17 O -0.325722 0.001630 18 H 0.166183 0.000023 19 O -0.252418 0.282156 20 O -0.406812 0.711504 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.288053 -0.001750 5 C 0.745377 0.009660 7 C 0.991988 -0.006418 9 C 0.129101 0.003110 12 C -0.281113 0.000852 16 O -0.478530 -0.000767 17 O -0.159539 0.001653 19 O -0.252418 0.282156 20 O -0.406812 0.711504 Electronic spatial extent (au): = 1439.7068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4435 Y= -1.1634 Z= -0.3384 Tot= 1.2902 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.0140 YY= -60.0687 ZZ= -51.0655 XY= -7.5640 XZ= 3.5528 YZ= -0.0037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3687 YY= -4.6860 ZZ= 4.3173 XY= -7.5640 XZ= 3.5528 YZ= -0.0037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.3442 YYY= -4.7602 ZZZ= -11.1181 XYY= -6.1739 XXY= 5.7768 XXZ= -16.3189 XZZ= -12.7370 YZZ= 1.9746 YYZ= 2.4495 XYZ= 1.8858 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.0801 YYYY= -505.1027 ZZZZ= -245.2459 XXXY= -5.1359 XXXZ= 64.2536 YYYX= -0.8354 YYYZ= 0.9227 ZZZX= 27.6843 ZZZY= 0.0567 XXYY= -270.5683 XXZZ= -182.7156 YYZZ= -123.2445 XXYZ= -5.1513 YYXZ= 5.9324 ZZXY= 5.6245 N-N= 5.010416576719D+02 E-N=-2.168892845190D+03 KE= 4.950161384054D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00005 0.23237 0.08291 0.07751 2 C(13) 0.00002 0.01756 0.00627 0.00586 3 H(1) 0.00019 0.85898 0.30651 0.28653 4 H(1) 0.00003 0.14708 0.05248 0.04906 5 C(13) 0.00537 6.03338 2.15286 2.01252 6 H(1) -0.00022 -0.99172 -0.35387 -0.33080 7 C(13) -0.01040 -11.69472 -4.17297 -3.90094 8 H(1) 0.00275 12.31007 4.39254 4.10620 9 C(13) 0.00051 0.57593 0.20551 0.19211 10 H(1) -0.00037 -1.66991 -0.59587 -0.55702 11 H(1) -0.00017 -0.78188 -0.27899 -0.26081 12 C(13) -0.00005 -0.05193 -0.01853 -0.01732 13 H(1) 0.00012 0.55277 0.19724 0.18438 14 H(1) 0.00011 0.48207 0.17201 0.16080 15 H(1) -0.00002 -0.07708 -0.02750 -0.02571 16 O(17) 0.00136 -0.82418 -0.29409 -0.27492 17 O(17) 0.00151 -0.91524 -0.32658 -0.30529 18 H(1) 0.00000 0.01118 0.00399 0.00373 19 O(17) 0.03985 -24.15478 -8.61903 -8.05717 20 O(17) 0.03931 -23.82730 -8.50217 -7.94793 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000832 -0.004245 0.003413 2 Atom 0.002204 -0.000925 -0.001279 3 Atom -0.000064 0.000117 -0.000053 4 Atom 0.002027 -0.001472 -0.000554 5 Atom 0.024838 -0.005990 -0.018848 6 Atom 0.012766 -0.004116 -0.008650 7 Atom -0.002399 0.012970 -0.010570 8 Atom -0.007290 0.010457 -0.003166 9 Atom -0.005775 0.009258 -0.003483 10 Atom -0.002149 0.004492 -0.002343 11 Atom -0.004399 0.005520 -0.001121 12 Atom -0.002426 0.005831 -0.003405 13 Atom 0.001180 0.003546 -0.004727 14 Atom -0.001869 0.003536 -0.001667 15 Atom -0.000918 0.002427 -0.001509 16 Atom -0.000097 -0.002348 0.002445 17 Atom 0.009115 -0.003962 -0.005153 18 Atom 0.001486 -0.000812 -0.000674 19 Atom 0.624681 -0.570957 -0.053724 20 Atom 1.232704 -1.130299 -0.102405 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001766 -0.006760 -0.002259 2 Atom 0.003627 -0.004148 -0.002272 3 Atom 0.002246 -0.002035 -0.002355 4 Atom 0.001379 -0.002291 -0.000754 5 Atom -0.006726 -0.000901 -0.000942 6 Atom 0.006964 0.000586 -0.001802 7 Atom 0.010697 0.003684 0.001969 8 Atom 0.007049 0.005119 0.010608 9 Atom 0.000656 0.000219 -0.004473 10 Atom 0.001394 -0.000172 -0.000708 11 Atom -0.000124 -0.000182 -0.005759 12 Atom -0.002631 0.000506 0.000814 13 Atom -0.006656 0.000109 -0.000423 14 Atom -0.002073 -0.000641 0.001796 15 Atom -0.001630 0.000220 -0.000500 16 Atom 0.003419 0.000279 0.000323 17 Atom 0.006106 0.002730 0.000432 18 Atom 0.001322 0.000855 0.000149 19 Atom -0.537147 -1.050655 0.444514 20 Atom -1.035287 -1.957498 0.763066 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0049 -2.607 -0.930 -0.870 0.2942 0.8340 0.4667 1 H(1) Bbb -0.0047 -2.514 -0.897 -0.839 0.7246 -0.5131 0.4602 Bcc 0.0096 5.121 1.827 1.708 -0.6232 -0.2028 0.7553 Baa -0.0040 -0.543 -0.194 -0.181 0.5914 -0.1050 0.7995 2 C(13) Bbb -0.0032 -0.424 -0.151 -0.142 -0.3211 0.8788 0.3529 Bcc 0.0072 0.968 0.345 0.323 0.7397 0.4655 -0.4860 Baa -0.0023 -1.254 -0.447 -0.418 -0.2578 0.7795 0.5708 3 H(1) Bbb -0.0021 -1.110 -0.396 -0.370 0.7880 -0.1722 0.5910 Bcc 0.0044 2.364 0.843 0.789 0.5590 0.6022 -0.5699 Baa -0.0020 -1.048 -0.374 -0.349 -0.4709 0.8193 -0.3272 4 H(1) Bbb -0.0019 -0.996 -0.355 -0.332 0.3019 0.4981 0.8129 Bcc 0.0038 2.044 0.729 0.682 0.8290 0.2840 -0.4819 Baa -0.0190 -2.545 -0.908 -0.849 0.0343 0.0901 0.9953 5 C(13) Bbb -0.0073 -0.978 -0.349 -0.326 0.2014 0.9749 -0.0952 Bcc 0.0263 3.523 1.257 1.175 0.9789 -0.2038 -0.0153 Baa -0.0098 -5.220 -1.863 -1.741 -0.1717 0.4838 0.8582 6 H(1) Bbb -0.0055 -2.926 -1.044 -0.976 -0.2915 0.8071 -0.5134 Bcc 0.0153 8.146 2.907 2.717 0.9410 0.3383 -0.0024 Baa -0.0123 -1.644 -0.587 -0.548 -0.4684 0.1304 0.8738 7 C(13) Bbb -0.0066 -0.887 -0.316 -0.296 0.7528 -0.4588 0.4720 Bcc 0.0189 2.531 0.903 0.844 0.4625 0.8789 0.1167 Baa -0.0107 -5.735 -2.046 -1.913 0.8191 0.0146 -0.5735 8 H(1) Bbb -0.0083 -4.449 -1.587 -1.484 0.4815 -0.5608 0.6735 Bcc 0.0191 10.184 3.634 3.397 0.3117 0.8278 0.4664 Baa -0.0060 -0.798 -0.285 -0.266 0.9325 -0.1383 -0.3336 9 C(13) Bbb -0.0047 -0.636 -0.227 -0.212 0.3595 0.2687 0.8936 Bcc 0.0107 1.434 0.512 0.478 0.0340 0.9532 -0.3003 Baa -0.0025 -1.309 -0.467 -0.437 0.7787 -0.0931 0.6205 10 H(1) Bbb -0.0024 -1.277 -0.456 -0.426 -0.5958 0.2006 0.7777 Bcc 0.0048 2.586 0.923 0.863 0.1968 0.9752 -0.1007 Baa -0.0046 -2.478 -0.884 -0.827 0.6665 0.3736 0.6451 11 H(1) Bbb -0.0042 -2.242 -0.800 -0.748 0.7455 -0.3326 -0.5775 Bcc 0.0088 4.720 1.684 1.574 -0.0012 0.8659 -0.5002 Baa -0.0040 -0.542 -0.194 -0.181 -0.6040 -0.2240 0.7649 12 C(13) Bbb -0.0026 -0.348 -0.124 -0.116 0.7481 0.1716 0.6410 Bcc 0.0066 0.891 0.318 0.297 -0.2748 0.9594 0.0639 Baa -0.0048 -2.572 -0.918 -0.858 0.2938 0.2799 0.9140 13 H(1) Bbb -0.0043 -2.302 -0.821 -0.768 0.7084 0.5781 -0.4048 Bcc 0.0091 4.874 1.739 1.626 -0.6417 0.7664 -0.0285 Baa -0.0026 -1.374 -0.490 -0.458 0.9509 0.2993 0.0790 14 H(1) Bbb -0.0022 -1.188 -0.424 -0.396 0.0129 -0.2933 0.9559 Bcc 0.0048 2.562 0.914 0.855 -0.3093 0.9080 0.2828 Baa -0.0016 -0.850 -0.303 -0.284 0.7597 0.2324 -0.6073 15 H(1) Bbb -0.0016 -0.833 -0.297 -0.278 0.5316 0.3159 0.7859 Bcc 0.0032 1.683 0.600 0.561 -0.3745 0.9199 -0.1164 Baa -0.0048 0.349 0.125 0.116 -0.5855 0.8105 -0.0135 16 O(17) Bbb 0.0020 -0.144 -0.051 -0.048 -0.6018 -0.4235 0.6771 Bcc 0.0028 -0.205 -0.073 -0.068 0.5431 0.4046 0.7358 Baa -0.0067 0.484 0.173 0.161 -0.3878 0.7952 0.4662 17 O(17) Bbb -0.0053 0.381 0.136 0.127 0.0427 -0.4898 0.8708 Bcc 0.0119 -0.865 -0.309 -0.288 0.9208 0.3576 0.1560 Baa -0.0015 -0.796 -0.284 -0.265 -0.4606 0.8234 0.3314 18 H(1) Bbb -0.0008 -0.444 -0.159 -0.148 -0.0954 -0.4171 0.9038 Bcc 0.0023 1.240 0.443 0.414 0.8825 0.3847 0.2707 Baa -0.8489 61.427 21.919 20.490 0.3322 -0.5654 0.7550 19 O(17) Bbb -0.7626 55.180 19.689 18.406 0.5489 0.7668 0.3328 Bcc 1.6115 -116.607 -41.608 -38.896 0.7670 -0.3039 -0.5651 Baa -1.5367 111.192 39.676 37.090 -0.0535 0.8494 -0.5250 20 O(17) Bbb -1.4941 108.114 38.578 36.063 0.6281 0.4374 0.6436 Bcc 3.0308 -219.305 -78.254 -73.152 0.7763 -0.2953 -0.5569 --------------------------------------------------------------------------------- 1\1\GINC-NODE232\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\10-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.596159 6518,1.0675853584,2.0537520695\C,-1.2103994319,0.3180705334,1.55509994 15\H,-1.0203436259,-0.6541202577,2.0078841631\H,-2.2564116145,0.571243 0262,1.7100975931\C,-0.9003947871,0.2946627648,0.0721413798\H,-1.16860 35467,1.251731332,-0.3854224681\C,0.5698632047,0.0339630487,-0.2729489 361\H,0.667349323,-0.0204664933,-1.3576719638\C,1.1984572755,-1.172972 2174,0.3926736222\H,0.5096233375,-2.0093442341,0.26705639\H,1.27484742 48,-0.9855105242,1.4650733557\C,2.5661879402,-1.5202710969,-0.18065459 92\H,3.2656703412,-0.6933085289,-0.0623597901\H,2.4953300613,-1.752324 8747,-1.2441999464\H,2.9860103977,-2.3894107614,0.3237169375\O,-1.5911 77786,-0.746745416,-0.609907446\O,-2.9844773419,-0.4668397088,-0.55482 78796\H,-3.1537899399,-0.1718651064,-1.4555787077\O,1.3422712936,1.192 0207793,0.1525002533\O,1.1751161261,2.2146253771,-0.6337349688\\Versio n=EM64L-G09RevD.01\State=2-A\HF=-497.8619284\S2=0.7546\S2-1=0.\S2A=0.7 50014\RMSD=9.073e-09\RMSF=9.876e-06\Dipole=-0.1725335,-0.4606725,-0.12 51676\Quadrupole=0.2848212,-3.5156523,3.2308312,-5.5615379,2.7345763,0 .1086918\PG=C01 [X(C5H11O4)]\\@ ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 2 days 4 hours 43 minutes 33.1 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 10 21:08:28 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-r006.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.5961596518,1.0675853584,2.0537520695 C,0,-1.2103994319,0.3180705334,1.5550999415 H,0,-1.0203436259,-0.6541202577,2.0078841631 H,0,-2.2564116145,0.5712430262,1.7100975931 C,0,-0.9003947871,0.2946627648,0.0721413798 H,0,-1.1686035467,1.251731332,-0.3854224681 C,0,0.5698632047,0.0339630487,-0.2729489361 H,0,0.667349323,-0.0204664933,-1.3576719638 C,0,1.1984572755,-1.1729722174,0.3926736222 H,0,0.5096233375,-2.0093442341,0.26705639 H,0,1.2748474248,-0.9855105242,1.4650733557 C,0,2.5661879402,-1.5202710969,-0.1806545992 H,0,3.2656703412,-0.6933085289,-0.0623597901 H,0,2.4953300613,-1.7523248747,-1.2441999464 H,0,2.9860103977,-2.3894107614,0.3237169375 O,0,-1.591177786,-0.746745416,-0.609907446 O,0,-2.9844773419,-0.4668397088,-0.5548278796 H,0,-3.1537899399,-0.1718651064,-1.4555787077 O,0,1.3422712936,1.1920207793,0.1525002533 O,0,1.1751161261,2.2146253771,-0.6337349688 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0892 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0873 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5152 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0942 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5326 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4237 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0905 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5149 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4556 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0908 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0913 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5232 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0896 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0909 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0891 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4222 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9628 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.3007 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.9847 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4722 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.0676 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.4478 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.9394 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.8732 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.2191 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 114.7899 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 112.3898 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.8449 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.6957 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 103.4842 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.557 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 115.7642 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 107.9345 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 111.1134 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 106.4408 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 106.5736 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 107.3528 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.9022 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.8845 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.8028 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.4192 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.2543 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.257 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.9256 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.7199 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.9994 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.9364 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.8664 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.2296 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.323 calculate D2E/DX2 analytically ! ! A33 A(7,19,20) 112.3721 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -63.6912 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 56.99 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) 174.898 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 175.6039 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -63.7149 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 54.193 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 55.6974 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 176.3786 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -65.7135 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 176.678 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 50.95 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,19) -68.3329 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -60.802 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 173.47 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 54.1871 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 53.8439 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -71.8842 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 168.8329 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 65.7611 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -56.5163 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -169.8285 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 47.6464 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -67.6388 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) 169.5605 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -76.768 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 167.9468 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 45.1461 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) 167.6717 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) 52.3865 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) -70.4141 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) -74.2969 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) 42.0796 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) 160.7437 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 59.8235 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -60.4235 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) 179.853 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) 179.9944 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 59.7474 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -59.9761 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -62.22 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 177.533 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 57.8095 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 105.4427 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.596160 1.067585 2.053752 2 6 0 -1.210399 0.318071 1.555100 3 1 0 -1.020344 -0.654120 2.007884 4 1 0 -2.256412 0.571243 1.710098 5 6 0 -0.900395 0.294663 0.072141 6 1 0 -1.168604 1.251731 -0.385422 7 6 0 0.569863 0.033963 -0.272949 8 1 0 0.667349 -0.020466 -1.357672 9 6 0 1.198457 -1.172972 0.392674 10 1 0 0.509623 -2.009344 0.267056 11 1 0 1.274847 -0.985511 1.465073 12 6 0 2.566188 -1.520271 -0.180655 13 1 0 3.265670 -0.693309 -0.062360 14 1 0 2.495330 -1.752325 -1.244200 15 1 0 2.986010 -2.389411 0.323717 16 8 0 -1.591178 -0.746745 -0.609907 17 8 0 -2.984477 -0.466840 -0.554828 18 1 0 -3.153790 -0.171865 -1.455579 19 8 0 1.342271 1.192021 0.152500 20 8 0 1.175116 2.214625 -0.633735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089824 0.000000 3 H 1.773783 1.089169 0.000000 4 H 1.766604 1.087319 1.765802 0.000000 5 C 2.148662 1.515195 2.159092 2.144336 0.000000 6 H 2.512205 2.153856 3.063032 2.457152 1.094203 7 C 2.800272 2.567453 2.864335 3.494134 1.532550 8 H 3.797121 3.482067 3.817957 4.278984 2.145109 9 C 3.316614 3.062194 2.793061 4.088277 2.581061 10 H 3.725927 3.167711 2.684756 4.048796 2.708245 11 H 2.839439 2.807825 2.381673 3.866951 2.882843 12 C 4.657254 4.544772 4.289887 5.586308 3.921108 13 H 4.742616 4.865621 4.759975 5.935831 4.283722 14 H 5.327822 5.084786 4.913458 6.058539 4.177782 15 H 5.270274 5.143599 4.679586 6.178229 4.729872 16 O 3.372972 2.442556 2.680907 2.749919 1.423693 17 O 3.855284 2.866223 3.234252 2.595685 2.305727 18 H 4.515873 3.616765 4.096308 3.373278 2.762131 19 O 2.718043 3.040921 3.525994 3.970138 2.416870 20 O 3.416973 3.752146 4.475254 4.468740 2.914149 6 7 8 9 10 6 H 0.000000 7 C 2.125530 0.000000 8 H 2.436079 1.090454 0.000000 9 C 3.476722 1.514885 2.161956 0.000000 10 H 3.725156 2.114318 2.572985 1.090775 0.000000 11 H 3.794738 2.134725 3.044381 1.091338 1.751870 12 C 4.655598 2.531694 2.690794 1.523158 2.160809 13 H 4.852869 2.800116 2.980239 2.170369 3.071850 14 H 4.815212 2.800281 2.520659 2.167229 2.508582 15 H 5.569705 3.473689 3.716874 2.163290 2.506024 16 O 2.054963 2.322315 2.487484 2.994812 2.603188 17 O 2.505909 3.600499 3.765587 4.346645 3.906860 18 H 2.666988 3.912361 3.825391 4.833250 4.445717 19 O 2.568544 1.455582 2.050918 2.381503 3.309859 20 O 2.545947 2.291678 2.403653 3.539757 4.369923 11 12 13 14 15 11 H 0.000000 12 C 2.159155 0.000000 13 H 2.526224 1.089558 0.000000 14 H 3.068834 1.090871 1.763997 0.000000 15 H 2.490323 1.089057 1.761825 1.762104 0.000000 16 O 3.546358 4.250446 4.887907 4.255944 4.951834 17 O 4.742454 5.662120 6.273608 5.670626 6.333628 18 H 5.367034 6.013466 6.589570 5.869846 6.766133 19 O 2.543430 2.994243 2.701869 3.456803 3.944343 20 O 3.828291 4.011211 3.626702 4.225201 5.039167 16 17 18 19 20 16 O 0.000000 17 O 1.422204 0.000000 18 H 1.867459 0.962823 0.000000 19 O 3.597944 4.687524 4.965951 0.000000 20 O 4.052489 4.949616 5.011007 1.300702 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.582445 1.037259 2.082409 2 6 0 -1.201092 0.299159 1.572310 3 1 0 -1.012083 -0.681998 2.005781 4 1 0 -2.245655 0.552461 1.736587 5 6 0 -0.897478 0.302931 0.087850 6 1 0 -1.164705 1.269291 -0.350348 7 6 0 0.570493 0.044441 -0.268456 8 1 0 0.663192 0.010284 -1.354426 9 6 0 1.198223 -1.176755 0.371475 10 1 0 0.506306 -2.008543 0.233018 11 1 0 1.279752 -1.009874 1.446893 12 6 0 2.562431 -1.517198 -0.214223 13 1 0 3.264936 -0.694711 -0.083311 14 1 0 2.486336 -1.728847 -1.281656 15 1 0 2.981738 -2.396984 0.271785 16 8 0 -1.594340 -0.723307 -0.610807 17 8 0 -2.986530 -0.440349 -0.544425 18 1 0 -3.158774 -0.127858 -1.438690 19 8 0 1.348243 1.191926 0.175506 20 8 0 1.180869 2.229737 -0.590497 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0603963 1.0571112 0.8630784 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 501.0536225960 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 = 501.0416576719 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: "23-hp-ss-r006.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) = -497.861928414 A.U. after 1 cycles NFock= 1 Conv=0.71D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.87331467D+02 **** Warning!!: The largest beta MO coefficient is 0.86756748D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.21D+01 1.41D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.02D+00 4.00D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.32D-01 1.42D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.44D-02 1.47D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.83D-04 1.21D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.70D-06 1.03D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.63D-08 1.06D-05. 44 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.47D-10 7.87D-07. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.37D-12 8.48D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.79D-14 8.32D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.60D-15 3.67D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 4.28D-15 4.56D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 4.16D-15 4.25D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.31D-15 2.57D-09. 1 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 6.11D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 484 with 63 vectors. Isotropic polarizability for W= 0.000000 83.57 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 -- -19.37910 -19.32773 -19.32427 -19.32100 -10.36110 Alpha occ. eigenvalues -- -10.35587 -10.29970 -10.28333 -10.28147 -1.31417 Alpha occ. eigenvalues -- -1.24912 -1.03782 -0.99471 -0.88581 -0.85917 Alpha occ. eigenvalues -- -0.79269 -0.73396 -0.68603 -0.64254 -0.62044 Alpha occ. eigenvalues -- -0.61210 -0.59617 -0.57100 -0.55696 -0.53252 Alpha occ. eigenvalues -- -0.52116 -0.51057 -0.48676 -0.47463 -0.47219 Alpha occ. eigenvalues -- -0.44577 -0.43727 -0.42619 -0.39944 -0.37397 Alpha occ. eigenvalues -- -0.37034 -0.36631 Alpha virt. eigenvalues -- 0.02949 0.03275 0.03754 0.04578 0.05138 Alpha virt. eigenvalues -- 0.05492 0.05880 0.06397 0.06928 0.07738 Alpha virt. eigenvalues -- 0.08134 0.09071 0.10292 0.11062 0.11169 Alpha virt. eigenvalues -- 0.11585 0.12307 0.12361 0.12851 0.13147 Alpha virt. eigenvalues -- 0.13735 0.14284 0.14476 0.14860 0.15121 Alpha virt. eigenvalues -- 0.15621 0.15974 0.16685 0.16885 0.18124 Alpha virt. eigenvalues -- 0.18793 0.18943 0.19421 0.20054 0.20371 Alpha virt. eigenvalues -- 0.20977 0.21478 0.22492 0.23017 0.23411 Alpha virt. eigenvalues -- 0.23664 0.23870 0.24447 0.24642 0.25407 Alpha virt. eigenvalues -- 0.25764 0.26616 0.27126 0.27292 0.27651 Alpha virt. eigenvalues -- 0.28206 0.28995 0.29937 0.30197 0.30800 Alpha virt. eigenvalues -- 0.31171 0.31438 0.32230 0.32594 0.33603 Alpha virt. eigenvalues -- 0.33685 0.34248 0.35247 0.35491 0.35944 Alpha virt. eigenvalues -- 0.36722 0.36875 0.37294 0.37957 0.38263 Alpha virt. eigenvalues -- 0.38485 0.38873 0.38981 0.39611 0.40241 Alpha virt. eigenvalues -- 0.40428 0.40836 0.41511 0.41790 0.41985 Alpha virt. eigenvalues -- 0.42261 0.43663 0.44193 0.44322 0.44847 Alpha virt. eigenvalues -- 0.45265 0.45683 0.45790 0.46740 0.47278 Alpha virt. eigenvalues -- 0.47547 0.48493 0.49118 0.49514 0.49690 Alpha virt. eigenvalues -- 0.49978 0.50968 0.51790 0.52037 0.52325 Alpha virt. eigenvalues -- 0.53259 0.54147 0.54450 0.55268 0.55532 Alpha virt. eigenvalues -- 0.56169 0.56857 0.57536 0.58097 0.58455 Alpha virt. eigenvalues -- 0.58741 0.59837 0.60446 0.60515 0.60902 Alpha virt. eigenvalues -- 0.62185 0.62677 0.63406 0.64775 0.64923 Alpha virt. eigenvalues -- 0.65609 0.66862 0.67651 0.68159 0.69451 Alpha virt. eigenvalues -- 0.70797 0.71422 0.72416 0.73049 0.73996 Alpha virt. eigenvalues -- 0.74429 0.74876 0.75486 0.75767 0.76527 Alpha virt. eigenvalues -- 0.77149 0.77713 0.78161 0.79203 0.79421 Alpha virt. eigenvalues -- 0.80380 0.81520 0.82034 0.82743 0.82991 Alpha virt. eigenvalues -- 0.83873 0.84055 0.84721 0.85225 0.85931 Alpha virt. eigenvalues -- 0.86133 0.87177 0.87990 0.88694 0.88970 Alpha virt. eigenvalues -- 0.89208 0.90224 0.90928 0.91340 0.92064 Alpha virt. eigenvalues -- 0.92542 0.93059 0.93965 0.94289 0.95315 Alpha virt. eigenvalues -- 0.95474 0.96231 0.96715 0.97339 0.98206 Alpha virt. eigenvalues -- 0.98517 0.99472 0.99678 1.00351 1.00772 Alpha virt. eigenvalues -- 1.01761 1.01853 1.02468 1.03008 1.03872 Alpha virt. eigenvalues -- 1.04560 1.05086 1.05608 1.05870 1.07170 Alpha virt. eigenvalues -- 1.07615 1.09048 1.09651 1.10104 1.11076 Alpha virt. eigenvalues -- 1.11504 1.12378 1.13218 1.13506 1.14427 Alpha virt. eigenvalues -- 1.14727 1.15931 1.16823 1.17404 1.17644 Alpha virt. eigenvalues -- 1.18850 1.20224 1.20492 1.21273 1.21889 Alpha virt. eigenvalues -- 1.22861 1.23979 1.24327 1.24622 1.25158 Alpha virt. eigenvalues -- 1.25840 1.26962 1.28407 1.28808 1.29604 Alpha virt. eigenvalues -- 1.30337 1.31432 1.33406 1.33980 1.34577 Alpha virt. eigenvalues -- 1.34794 1.35542 1.36305 1.37110 1.37712 Alpha virt. eigenvalues -- 1.38451 1.39590 1.40563 1.42571 1.43291 Alpha virt. eigenvalues -- 1.44428 1.44707 1.45583 1.45778 1.46249 Alpha virt. eigenvalues -- 1.47275 1.47824 1.48805 1.49376 1.50222 Alpha virt. eigenvalues -- 1.50422 1.51442 1.51840 1.52881 1.53626 Alpha virt. eigenvalues -- 1.54164 1.54391 1.55101 1.55762 1.56731 Alpha virt. eigenvalues -- 1.57336 1.58289 1.58815 1.59476 1.60202 Alpha virt. eigenvalues -- 1.61112 1.62411 1.63090 1.63448 1.64016 Alpha virt. eigenvalues -- 1.64376 1.65656 1.67342 1.67898 1.68243 Alpha virt. eigenvalues -- 1.69193 1.69692 1.70501 1.71636 1.72748 Alpha virt. eigenvalues -- 1.73660 1.74712 1.75005 1.75710 1.76994 Alpha virt. eigenvalues -- 1.77495 1.77846 1.79509 1.79648 1.81462 Alpha virt. eigenvalues -- 1.82463 1.83344 1.83712 1.85113 1.85702 Alpha virt. eigenvalues -- 1.86172 1.87033 1.87193 1.88699 1.89576 Alpha virt. eigenvalues -- 1.90714 1.92164 1.93016 1.93383 1.93879 Alpha virt. eigenvalues -- 1.94629 1.96500 1.97271 1.98774 1.99345 Alpha virt. eigenvalues -- 2.00189 2.02044 2.03679 2.04362 2.06713 Alpha virt. eigenvalues -- 2.07710 2.08304 2.09389 2.10283 2.11181 Alpha virt. eigenvalues -- 2.11342 2.13054 2.13510 2.14338 2.14580 Alpha virt. eigenvalues -- 2.15380 2.16184 2.18240 2.18562 2.19560 Alpha virt. eigenvalues -- 2.21407 2.21730 2.22262 2.24192 2.24777 Alpha virt. eigenvalues -- 2.26214 2.27291 2.27779 2.28749 2.30395 Alpha virt. eigenvalues -- 2.31737 2.31892 2.33384 2.34193 2.35822 Alpha virt. eigenvalues -- 2.36919 2.38068 2.39919 2.40608 2.42077 Alpha virt. eigenvalues -- 2.42392 2.43701 2.44619 2.45758 2.47177 Alpha virt. eigenvalues -- 2.48044 2.51046 2.52604 2.54201 2.54475 Alpha virt. eigenvalues -- 2.55267 2.57156 2.60163 2.62421 2.63693 Alpha virt. eigenvalues -- 2.64837 2.67298 2.69423 2.70599 2.71786 Alpha virt. eigenvalues -- 2.73340 2.75901 2.77617 2.78312 2.80364 Alpha virt. eigenvalues -- 2.82665 2.83930 2.86436 2.88070 2.90435 Alpha virt. eigenvalues -- 2.91023 2.92805 2.94773 2.96627 2.99140 Alpha virt. eigenvalues -- 3.01428 3.03402 3.05424 3.06887 3.09285 Alpha virt. eigenvalues -- 3.11611 3.14595 3.16027 3.19093 3.20257 Alpha virt. eigenvalues -- 3.22388 3.23551 3.24824 3.25637 3.27569 Alpha virt. eigenvalues -- 3.28393 3.30702 3.32949 3.34823 3.35718 Alpha virt. eigenvalues -- 3.36926 3.37590 3.41281 3.41964 3.43365 Alpha virt. eigenvalues -- 3.44526 3.45260 3.46751 3.47587 3.48384 Alpha virt. eigenvalues -- 3.49441 3.51153 3.51992 3.53532 3.55439 Alpha virt. eigenvalues -- 3.56158 3.58079 3.58704 3.59218 3.60862 Alpha virt. eigenvalues -- 3.62288 3.64072 3.64671 3.66125 3.67818 Alpha virt. eigenvalues -- 3.69840 3.70189 3.72103 3.73537 3.73844 Alpha virt. eigenvalues -- 3.74590 3.75970 3.77044 3.78248 3.80362 Alpha virt. eigenvalues -- 3.80705 3.81195 3.82628 3.83914 3.87211 Alpha virt. eigenvalues -- 3.88600 3.89204 3.90671 3.91284 3.93728 Alpha virt. eigenvalues -- 3.96716 3.97298 3.98587 4.00039 4.01312 Alpha virt. eigenvalues -- 4.02735 4.04126 4.04967 4.06478 4.07622 Alpha virt. eigenvalues -- 4.08324 4.09187 4.10714 4.11727 4.12594 Alpha virt. eigenvalues -- 4.13779 4.15604 4.17126 4.18307 4.18631 Alpha virt. eigenvalues -- 4.20726 4.23077 4.24854 4.25192 4.26374 Alpha virt. eigenvalues -- 4.27494 4.32080 4.32603 4.34277 4.34709 Alpha virt. eigenvalues -- 4.35825 4.36389 4.40979 4.41141 4.42331 Alpha virt. eigenvalues -- 4.44320 4.45650 4.47423 4.49256 4.50922 Alpha virt. eigenvalues -- 4.50989 4.52887 4.53315 4.56677 4.57359 Alpha virt. eigenvalues -- 4.57980 4.59442 4.60296 4.60558 4.62949 Alpha virt. eigenvalues -- 4.63377 4.65239 4.68151 4.69844 4.70184 Alpha virt. eigenvalues -- 4.72221 4.72912 4.74759 4.78768 4.80342 Alpha virt. eigenvalues -- 4.81725 4.83536 4.85808 4.87080 4.89812 Alpha virt. eigenvalues -- 4.93228 4.94093 4.95105 4.96342 4.97619 Alpha virt. eigenvalues -- 4.98539 4.99764 5.01766 5.03122 5.04875 Alpha virt. eigenvalues -- 5.07190 5.08000 5.09422 5.10657 5.11260 Alpha virt. eigenvalues -- 5.13670 5.14963 5.18556 5.18737 5.19392 Alpha virt. eigenvalues -- 5.21083 5.22577 5.23382 5.25361 5.26770 Alpha virt. eigenvalues -- 5.28245 5.29054 5.32501 5.34661 5.36660 Alpha virt. eigenvalues -- 5.39823 5.41664 5.43321 5.45453 5.46476 Alpha virt. eigenvalues -- 5.50179 5.55518 5.56749 5.57143 5.57358 Alpha virt. eigenvalues -- 5.62265 5.63009 5.68165 5.69594 5.73750 Alpha virt. eigenvalues -- 5.76373 5.77228 5.85007 5.87316 5.88743 Alpha virt. eigenvalues -- 5.89986 5.93999 5.96033 5.97534 5.99679 Alpha virt. eigenvalues -- 6.01469 6.02111 6.02908 6.08782 6.10103 Alpha virt. eigenvalues -- 6.14434 6.21366 6.23012 6.24472 6.27850 Alpha virt. eigenvalues -- 6.28450 6.31812 6.38905 6.42198 6.43455 Alpha virt. eigenvalues -- 6.46691 6.48290 6.48974 6.50012 6.52161 Alpha virt. eigenvalues -- 6.56654 6.58117 6.60643 6.62467 6.66203 Alpha virt. eigenvalues -- 6.66730 6.67996 6.69520 6.74610 6.76291 Alpha virt. eigenvalues -- 6.78885 6.79566 6.80776 6.88041 6.92550 Alpha virt. eigenvalues -- 6.94475 6.95947 6.97465 7.00481 7.02601 Alpha virt. eigenvalues -- 7.03654 7.08796 7.12639 7.16268 7.19225 Alpha virt. eigenvalues -- 7.20060 7.26142 7.28622 7.30241 7.32731 Alpha virt. eigenvalues -- 7.41629 7.45681 7.47579 7.65048 7.73369 Alpha virt. eigenvalues -- 7.80467 7.85095 7.96360 8.22950 8.33445 Alpha virt. eigenvalues -- 8.36238 13.50950 15.09190 15.49362 15.51665 Alpha virt. eigenvalues -- 17.42174 17.57542 18.02632 18.28051 18.88231 Beta occ. eigenvalues -- -19.37032 -19.32429 -19.32095 -19.31085 -10.36145 Beta occ. eigenvalues -- -10.35557 -10.29968 -10.28332 -10.28148 -1.28592 Beta occ. eigenvalues -- -1.24896 -1.03598 -0.96968 -0.87385 -0.85758 Beta occ. eigenvalues -- -0.78753 -0.73345 -0.67985 -0.63656 -0.60669 Beta occ. eigenvalues -- -0.59644 -0.59334 -0.56484 -0.53324 -0.51992 Beta occ. eigenvalues -- -0.51152 -0.50143 -0.48243 -0.47300 -0.46930 Beta occ. eigenvalues -- -0.44301 -0.43167 -0.41857 -0.39879 -0.36888 Beta occ. eigenvalues -- -0.35394 Beta virt. eigenvalues -- -0.03759 0.02970 0.03282 0.03778 0.04604 Beta virt. eigenvalues -- 0.05153 0.05513 0.05968 0.06413 0.06941 Beta virt. eigenvalues -- 0.07784 0.08146 0.09197 0.10349 0.11093 Beta virt. eigenvalues -- 0.11228 0.11637 0.12358 0.12402 0.12903 Beta virt. eigenvalues -- 0.13187 0.13767 0.14465 0.14572 0.14926 Beta virt. eigenvalues -- 0.15177 0.15666 0.16087 0.16790 0.16929 Beta virt. eigenvalues -- 0.18141 0.18841 0.18967 0.19722 0.20099 Beta virt. eigenvalues -- 0.20450 0.21113 0.21640 0.22513 0.23258 Beta virt. eigenvalues -- 0.23621 0.23734 0.24184 0.24559 0.24779 Beta virt. eigenvalues -- 0.25460 0.25961 0.26710 0.27319 0.27378 Beta virt. eigenvalues -- 0.27718 0.28328 0.29059 0.29998 0.30356 Beta virt. eigenvalues -- 0.30994 0.31339 0.31546 0.32280 0.32681 Beta virt. eigenvalues -- 0.33623 0.33751 0.34276 0.35276 0.35520 Beta virt. eigenvalues -- 0.35962 0.36791 0.36912 0.37337 0.37977 Beta virt. eigenvalues -- 0.38294 0.38529 0.38922 0.39053 0.39639 Beta virt. eigenvalues -- 0.40263 0.40442 0.40862 0.41521 0.41844 Beta virt. eigenvalues -- 0.42108 0.42280 0.43679 0.44264 0.44358 Beta virt. eigenvalues -- 0.44875 0.45295 0.45753 0.45820 0.46794 Beta virt. eigenvalues -- 0.47303 0.47562 0.48588 0.49146 0.49533 Beta virt. eigenvalues -- 0.49704 0.50002 0.51000 0.51811 0.52052 Beta virt. eigenvalues -- 0.52340 0.53299 0.54184 0.54474 0.55333 Beta virt. eigenvalues -- 0.55586 0.56234 0.56897 0.57557 0.58159 Beta virt. eigenvalues -- 0.58475 0.58785 0.59889 0.60488 0.60560 Beta virt. eigenvalues -- 0.60944 0.62338 0.62718 0.63456 0.64842 Beta virt. eigenvalues -- 0.65028 0.65687 0.66888 0.67689 0.68281 Beta virt. eigenvalues -- 0.69487 0.70825 0.71467 0.72482 0.73087 Beta virt. eigenvalues -- 0.74050 0.74664 0.74926 0.75523 0.75866 Beta virt. eigenvalues -- 0.76557 0.77189 0.77833 0.78191 0.79298 Beta virt. eigenvalues -- 0.79567 0.80527 0.81583 0.82132 0.82843 Beta virt. eigenvalues -- 0.83192 0.83956 0.84248 0.84801 0.85273 Beta virt. eigenvalues -- 0.85983 0.86174 0.87273 0.88110 0.88828 Beta virt. eigenvalues -- 0.88990 0.89240 0.90327 0.90954 0.91413 Beta virt. eigenvalues -- 0.92275 0.92608 0.93207 0.94054 0.94356 Beta virt. eigenvalues -- 0.95393 0.95519 0.96312 0.96783 0.97463 Beta virt. eigenvalues -- 0.98282 0.98599 0.99538 0.99802 1.00398 Beta virt. eigenvalues -- 1.00830 1.01821 1.01939 1.02576 1.03044 Beta virt. eigenvalues -- 1.03952 1.04593 1.05213 1.05734 1.06053 Beta virt. eigenvalues -- 1.07268 1.07662 1.09077 1.09698 1.10148 Beta virt. eigenvalues -- 1.11099 1.11562 1.12434 1.13267 1.13581 Beta virt. eigenvalues -- 1.14475 1.14775 1.15950 1.16948 1.17449 Beta virt. eigenvalues -- 1.17730 1.18905 1.20255 1.20540 1.21289 Beta virt. eigenvalues -- 1.21922 1.22940 1.24019 1.24359 1.24655 Beta virt. eigenvalues -- 1.25249 1.25884 1.27067 1.28466 1.28860 Beta virt. eigenvalues -- 1.29726 1.30371 1.31562 1.33432 1.34055 Beta virt. eigenvalues -- 1.34671 1.34841 1.35595 1.36345 1.37156 Beta virt. eigenvalues -- 1.37722 1.38501 1.39763 1.40623 1.42695 Beta virt. eigenvalues -- 1.43309 1.44552 1.44758 1.45707 1.45887 Beta virt. eigenvalues -- 1.46271 1.47340 1.48076 1.48884 1.49418 Beta virt. eigenvalues -- 1.50297 1.50728 1.51488 1.51932 1.53006 Beta virt. eigenvalues -- 1.53781 1.54177 1.54442 1.55151 1.55966 Beta virt. eigenvalues -- 1.56772 1.57402 1.58332 1.58855 1.59538 Beta virt. eigenvalues -- 1.60254 1.61160 1.62514 1.63137 1.63608 Beta virt. eigenvalues -- 1.64067 1.64433 1.65741 1.67408 1.67947 Beta virt. eigenvalues -- 1.68301 1.69265 1.69811 1.70561 1.71697 Beta virt. eigenvalues -- 1.72839 1.73761 1.74736 1.75091 1.75781 Beta virt. eigenvalues -- 1.77069 1.77556 1.77926 1.79600 1.79764 Beta virt. eigenvalues -- 1.81554 1.82493 1.83441 1.83806 1.85170 Beta virt. eigenvalues -- 1.85745 1.86227 1.87095 1.87242 1.88776 Beta virt. eigenvalues -- 1.89729 1.90802 1.92269 1.93104 1.93454 Beta virt. eigenvalues -- 1.94014 1.94694 1.96538 1.97356 1.99140 Beta virt. eigenvalues -- 1.99437 2.00250 2.02355 2.03856 2.04445 Beta virt. eigenvalues -- 2.07059 2.07966 2.08479 2.09724 2.10415 Beta virt. eigenvalues -- 2.11420 2.11931 2.13269 2.13891 2.14710 Beta virt. eigenvalues -- 2.14946 2.15788 2.16725 2.18480 2.19151 Beta virt. eigenvalues -- 2.19621 2.21823 2.22229 2.22691 2.24559 Beta virt. eigenvalues -- 2.25077 2.26461 2.27582 2.28222 2.29160 Beta virt. eigenvalues -- 2.30554 2.31954 2.32113 2.33627 2.34448 Beta virt. eigenvalues -- 2.36004 2.37230 2.38198 2.40193 2.40802 Beta virt. eigenvalues -- 2.42145 2.42767 2.43986 2.44768 2.45940 Beta virt. eigenvalues -- 2.47507 2.48281 2.51370 2.52932 2.54539 Beta virt. eigenvalues -- 2.54622 2.55790 2.57348 2.60364 2.62625 Beta virt. eigenvalues -- 2.63801 2.65047 2.67437 2.69566 2.70865 Beta virt. eigenvalues -- 2.72012 2.73512 2.76067 2.77847 2.78665 Beta virt. eigenvalues -- 2.80547 2.83070 2.84065 2.86846 2.88310 Beta virt. eigenvalues -- 2.90556 2.91244 2.92927 2.95108 2.96832 Beta virt. eigenvalues -- 2.99244 3.01626 3.03811 3.05897 3.06993 Beta virt. eigenvalues -- 3.09484 3.11743 3.14736 3.16115 3.19245 Beta virt. eigenvalues -- 3.20726 3.22510 3.23640 3.24865 3.25681 Beta virt. eigenvalues -- 3.27653 3.29204 3.30829 3.33134 3.35179 Beta virt. eigenvalues -- 3.35809 3.37439 3.37920 3.41513 3.42007 Beta virt. eigenvalues -- 3.43463 3.44606 3.45283 3.46873 3.47776 Beta virt. eigenvalues -- 3.48444 3.49517 3.51229 3.52052 3.53641 Beta virt. eigenvalues -- 3.55491 3.56213 3.58130 3.58814 3.59356 Beta virt. eigenvalues -- 3.60921 3.62424 3.64120 3.64815 3.66144 Beta virt. eigenvalues -- 3.67862 3.69898 3.70232 3.72152 3.73619 Beta virt. eigenvalues -- 3.73862 3.74633 3.76011 3.77091 3.78309 Beta virt. eigenvalues -- 3.80410 3.80738 3.81243 3.82669 3.83950 Beta virt. eigenvalues -- 3.87260 3.88679 3.89252 3.90721 3.91337 Beta virt. eigenvalues -- 3.93788 3.96777 3.97354 3.98733 4.00072 Beta virt. eigenvalues -- 4.01388 4.02866 4.04211 4.05031 4.06560 Beta virt. eigenvalues -- 4.07838 4.08419 4.09257 4.10786 4.11775 Beta virt. eigenvalues -- 4.12714 4.13903 4.15643 4.17201 4.18431 Beta virt. eigenvalues -- 4.18685 4.21002 4.23181 4.24964 4.25322 Beta virt. eigenvalues -- 4.26498 4.27549 4.32292 4.32682 4.34512 Beta virt. eigenvalues -- 4.34989 4.35897 4.36759 4.41286 4.41610 Beta virt. eigenvalues -- 4.43028 4.44484 4.46173 4.47550 4.49337 Beta virt. eigenvalues -- 4.50991 4.51230 4.52934 4.53564 4.57038 Beta virt. eigenvalues -- 4.57519 4.58175 4.59806 4.60567 4.60635 Beta virt. eigenvalues -- 4.63382 4.63632 4.65367 4.68290 4.70276 Beta virt. eigenvalues -- 4.70336 4.72414 4.74000 4.74913 4.79138 Beta virt. eigenvalues -- 4.80414 4.81786 4.83606 4.86150 4.87318 Beta virt. eigenvalues -- 4.89925 4.93311 4.94601 4.95484 4.96473 Beta virt. eigenvalues -- 4.97646 4.98621 4.99834 5.01852 5.03182 Beta virt. eigenvalues -- 5.05036 5.07318 5.08029 5.09460 5.10733 Beta virt. eigenvalues -- 5.11298 5.13712 5.15010 5.18595 5.18771 Beta virt. eigenvalues -- 5.19466 5.21104 5.22599 5.23473 5.25422 Beta virt. eigenvalues -- 5.26837 5.28314 5.29144 5.32591 5.34706 Beta virt. eigenvalues -- 5.36713 5.39876 5.41717 5.43399 5.45484 Beta virt. eigenvalues -- 5.46513 5.50230 5.55547 5.56791 5.57196 Beta virt. eigenvalues -- 5.57408 5.62300 5.63106 5.68227 5.69773 Beta virt. eigenvalues -- 5.73811 5.76583 5.77355 5.85967 5.87519 Beta virt. eigenvalues -- 5.88803 5.90974 5.94576 5.96116 5.98144 Beta virt. eigenvalues -- 6.00069 6.01536 6.02759 6.03311 6.09267 Beta virt. eigenvalues -- 6.10430 6.14606 6.23451 6.24075 6.26988 Beta virt. eigenvalues -- 6.28547 6.31446 6.33019 6.39868 6.42680 Beta virt. eigenvalues -- 6.43883 6.47215 6.48577 6.49821 6.50693 Beta virt. eigenvalues -- 6.54606 6.56834 6.58292 6.60977 6.63846 Beta virt. eigenvalues -- 6.66689 6.67570 6.69537 6.70067 6.76265 Beta virt. eigenvalues -- 6.76816 6.80681 6.84001 6.84375 6.88587 Beta virt. eigenvalues -- 6.93310 6.94662 6.96269 6.98947 7.02735 Beta virt. eigenvalues -- 7.03680 7.05786 7.09185 7.12977 7.17822 Beta virt. eigenvalues -- 7.20194 7.22993 7.27085 7.28997 7.31574 Beta virt. eigenvalues -- 7.34290 7.42807 7.46671 7.49518 7.65164 Beta virt. eigenvalues -- 7.73460 7.80500 7.86024 7.97581 8.22973 Beta virt. eigenvalues -- 8.34252 8.36466 13.53832 15.09205 15.49423 Beta virt. eigenvalues -- 15.52960 17.42179 17.57570 18.02623 18.28058 Beta virt. eigenvalues -- 18.88236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.384081 0.357837 -0.012692 -0.006974 0.049668 -0.019924 2 C 0.357837 6.263318 0.343347 0.468837 -0.212195 -0.185581 3 H -0.012692 0.343347 0.449718 -0.031005 -0.010287 -0.000998 4 H -0.006974 0.468837 -0.031005 0.463338 -0.037592 -0.032409 5 C 0.049668 -0.212195 -0.010287 -0.037592 6.066322 0.486851 6 H -0.019924 -0.185581 -0.000998 -0.032409 0.486851 0.658897 7 C -0.046771 0.018932 -0.010122 -0.026160 -0.375776 -0.087341 8 H 0.003222 0.036334 0.004183 -0.000812 -0.214565 -0.084690 9 C -0.002926 -0.078346 -0.008473 0.002513 0.027190 0.037289 10 H -0.004185 -0.013989 -0.003755 0.002216 0.016818 0.005689 11 H -0.010213 -0.031844 -0.014045 0.000633 -0.052370 0.002707 12 C 0.002399 -0.006947 -0.001082 -0.000582 -0.003814 0.001893 13 H 0.000060 0.001770 0.000467 -0.000041 0.007933 -0.000038 14 H 0.000141 0.001191 0.000074 0.000191 0.009938 -0.000059 15 H 0.000056 -0.000953 -0.000305 -0.000036 -0.000777 0.000218 16 O -0.003058 0.083425 0.016841 0.014241 -0.174942 -0.045118 17 O 0.009730 0.020207 -0.003733 -0.034087 -0.122307 -0.007417 18 H -0.001560 -0.004825 0.000257 -0.000336 0.000293 0.033513 19 O 0.009502 0.009692 -0.001211 0.010070 0.012397 -0.033386 20 O 0.009790 -0.009397 0.000126 -0.000254 0.057057 -0.005315 7 8 9 10 11 12 1 H -0.046771 0.003222 -0.002926 -0.004185 -0.010213 0.002399 2 C 0.018932 0.036334 -0.078346 -0.013989 -0.031844 -0.006947 3 H -0.010122 0.004183 -0.008473 -0.003755 -0.014045 -0.001082 4 H -0.026160 -0.000812 0.002513 0.002216 0.000633 -0.000582 5 C -0.375776 -0.214565 0.027190 0.016818 -0.052370 -0.003814 6 H -0.087341 -0.084690 0.037289 0.005689 0.002707 0.001893 7 C 5.923861 0.390872 -0.166489 -0.077600 0.006889 0.041058 8 H 0.390872 0.649841 -0.129350 -0.005980 0.009748 -0.009325 9 C -0.166489 -0.129350 6.001321 0.408290 0.417784 -0.089642 10 H -0.077600 -0.005980 0.408290 0.403353 -0.015497 -0.042471 11 H 0.006889 0.009748 0.417784 -0.015497 0.564718 -0.068511 12 C 0.041058 -0.009325 -0.089642 -0.042471 -0.068511 6.033959 13 H -0.021939 -0.003164 0.014550 0.003315 -0.018212 0.380405 14 H 0.000498 -0.016221 0.004660 -0.004273 -0.009673 0.395271 15 H -0.005838 -0.001501 -0.037798 -0.008188 -0.002244 0.443045 16 O 0.044973 0.005660 -0.004914 -0.016518 -0.006636 0.003125 17 O 0.017723 -0.000223 -0.009214 -0.000689 0.000747 0.000040 18 H -0.008715 -0.004057 0.002752 0.000545 0.000511 -0.000377 19 O -0.062660 -0.071564 0.064023 0.000281 0.012321 -0.009177 20 O -0.153080 0.047291 -0.010798 -0.001305 -0.004394 -0.001055 13 14 15 16 17 18 1 H 0.000060 0.000141 0.000056 -0.003058 0.009730 -0.001560 2 C 0.001770 0.001191 -0.000953 0.083425 0.020207 -0.004825 3 H 0.000467 0.000074 -0.000305 0.016841 -0.003733 0.000257 4 H -0.000041 0.000191 -0.000036 0.014241 -0.034087 -0.000336 5 C 0.007933 0.009938 -0.000777 -0.174942 -0.122307 0.000293 6 H -0.000038 -0.000059 0.000218 -0.045118 -0.007417 0.033513 7 C -0.021939 0.000498 -0.005838 0.044973 0.017723 -0.008715 8 H -0.003164 -0.016221 -0.001501 0.005660 -0.000223 -0.004057 9 C 0.014550 0.004660 -0.037798 -0.004914 -0.009214 0.002752 10 H 0.003315 -0.004273 -0.008188 -0.016518 -0.000689 0.000545 11 H -0.018212 -0.009673 -0.002244 -0.006636 0.000747 0.000511 12 C 0.380405 0.395271 0.443045 0.003125 0.000040 -0.000377 13 H 0.355984 0.008445 -0.009257 -0.000227 -0.000014 0.000011 14 H 0.008445 0.360219 0.005633 -0.000584 0.000029 0.000019 15 H -0.009257 0.005633 0.364365 0.000339 0.000025 -0.000045 16 O -0.000227 -0.000584 0.000339 8.712810 -0.185604 0.026615 17 O -0.000014 0.000029 0.000025 -0.185604 8.465404 0.176354 18 H 0.000011 0.000019 -0.000045 0.026615 0.176354 0.612622 19 O -0.011098 -0.000648 0.002749 0.009156 -0.001756 -0.000368 20 O 0.002742 -0.002336 -0.000791 -0.001055 0.000509 0.000609 19 20 1 H 0.009502 0.009790 2 C 0.009692 -0.009397 3 H -0.001211 0.000126 4 H 0.010070 -0.000254 5 C 0.012397 0.057057 6 H -0.033386 -0.005315 7 C -0.062660 -0.153080 8 H -0.071564 0.047291 9 C 0.064023 -0.010798 10 H 0.000281 -0.001305 11 H 0.012321 -0.004394 12 C -0.009177 -0.001055 13 H -0.011098 0.002742 14 H -0.000648 -0.002336 15 H 0.002749 -0.000791 16 O 0.009156 -0.001055 17 O -0.001756 0.000509 18 H -0.000368 0.000609 19 O 8.604804 -0.290708 20 O -0.290708 8.769176 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000357 -0.000924 -0.000357 -0.002225 0.001087 0.000696 2 C -0.000924 0.004921 -0.000298 -0.000494 -0.006585 -0.000745 3 H -0.000357 -0.000298 -0.000613 0.000800 -0.002896 -0.000482 4 H -0.002225 -0.000494 0.000800 0.003869 -0.008499 -0.000889 5 C 0.001087 -0.006585 -0.002896 -0.008499 0.087580 0.006648 6 H 0.000696 -0.000745 -0.000482 -0.000889 0.006648 -0.004360 7 C 0.005800 -0.001149 0.004316 0.006113 -0.020215 -0.002547 8 H -0.000033 0.001852 0.000442 0.000746 -0.036677 -0.002921 9 C -0.001096 0.001451 -0.000887 0.000364 0.001181 -0.001124 10 H -0.000334 0.000430 -0.000048 0.000209 -0.003982 -0.000329 11 H 0.001511 0.001186 0.000659 -0.000003 0.008593 0.000134 12 C -0.000146 -0.000379 0.000047 -0.000051 -0.004196 0.000008 13 H -0.000015 -0.000036 -0.000001 -0.000031 -0.000325 0.000058 14 H -0.000043 -0.000018 -0.000058 0.000024 0.000641 -0.000051 15 H 0.000021 0.000027 -0.000060 0.000047 0.001808 -0.000018 16 O -0.000168 -0.000534 -0.000059 0.000565 -0.001687 0.000982 17 O 0.000131 0.000123 -0.000029 -0.000712 0.002295 0.000161 18 H 0.000037 -0.000045 -0.000014 -0.000102 0.000427 0.000159 19 O -0.006456 0.003252 -0.000439 0.001610 -0.031900 -0.004498 20 O 0.001418 -0.002455 -0.000045 -0.001195 0.018297 0.007183 7 8 9 10 11 12 1 H 0.005800 -0.000033 -0.001096 -0.000334 0.001511 -0.000146 2 C -0.001149 0.001852 0.001451 0.000430 0.001186 -0.000379 3 H 0.004316 0.000442 -0.000887 -0.000048 0.000659 0.000047 4 H 0.006113 0.000746 0.000364 0.000209 -0.000003 -0.000051 5 C -0.020215 -0.036677 0.001181 -0.003982 0.008593 -0.004196 6 H -0.002547 -0.002921 -0.001124 -0.000329 0.000134 0.000008 7 C -0.013616 0.024084 -0.016923 0.000777 -0.001297 0.007282 8 H 0.024084 0.046547 -0.009160 0.001184 -0.001167 0.000691 9 C -0.016923 -0.009160 0.018092 -0.001124 -0.004882 -0.002439 10 H 0.000777 0.001184 -0.001124 -0.000681 0.004686 -0.001755 11 H -0.001297 -0.001167 -0.004882 0.004686 -0.014441 0.004461 12 C 0.007282 0.000691 -0.002439 -0.001755 0.004461 0.003816 13 H 0.000504 0.000486 -0.000542 -0.000359 0.001930 -0.000011 14 H -0.006297 -0.002646 0.004967 0.000533 0.000889 -0.003612 15 H -0.008824 -0.001460 0.005078 0.000205 -0.002316 -0.002426 16 O 0.001743 0.000309 0.000460 -0.000221 0.000821 -0.000378 17 O -0.002930 -0.000530 0.000093 -0.000028 0.000042 -0.000027 18 H -0.000506 -0.000219 0.000048 0.000000 -0.000015 0.000005 19 O 0.026144 -0.017779 0.016550 0.001573 -0.002844 -0.001659 20 O -0.015942 0.003315 -0.005443 -0.000360 0.000121 -0.000339 13 14 15 16 17 18 1 H -0.000015 -0.000043 0.000021 -0.000168 0.000131 0.000037 2 C -0.000036 -0.000018 0.000027 -0.000534 0.000123 -0.000045 3 H -0.000001 -0.000058 -0.000060 -0.000059 -0.000029 -0.000014 4 H -0.000031 0.000024 0.000047 0.000565 -0.000712 -0.000102 5 C -0.000325 0.000641 0.001808 -0.001687 0.002295 0.000427 6 H 0.000058 -0.000051 -0.000018 0.000982 0.000161 0.000159 7 C 0.000504 -0.006297 -0.008824 0.001743 -0.002930 -0.000506 8 H 0.000486 -0.002646 -0.001460 0.000309 -0.000530 -0.000219 9 C -0.000542 0.004967 0.005078 0.000460 0.000093 0.000048 10 H -0.000359 0.000533 0.000205 -0.000221 -0.000028 0.000000 11 H 0.001930 0.000889 -0.002316 0.000821 0.000042 -0.000015 12 C -0.000011 -0.003612 -0.002426 -0.000378 -0.000027 0.000005 13 H 0.000600 -0.001267 -0.001246 -0.000037 0.000006 0.000001 14 H -0.001267 0.001693 0.002434 -0.000073 -0.000013 0.000006 15 H -0.001246 0.002434 0.005703 0.000118 0.000001 0.000005 16 O -0.000037 -0.000073 0.000118 -0.002494 -0.000141 0.000132 17 O 0.000006 -0.000013 0.000001 -0.000141 0.002931 0.000218 18 H 0.000001 0.000006 0.000005 0.000132 0.000218 -0.000131 19 O 0.001387 0.003950 0.001532 0.000401 -0.000261 -0.000046 20 O 0.000079 -0.000610 -0.000301 -0.000507 0.000301 0.000062 19 20 1 H -0.006456 0.001418 2 C 0.003252 -0.002455 3 H -0.000439 -0.000045 4 H 0.001610 -0.001195 5 C -0.031900 0.018297 6 H -0.004498 0.007183 7 C 0.026144 -0.015942 8 H -0.017779 0.003315 9 C 0.016550 -0.005443 10 H 0.001573 -0.000360 11 H -0.002844 0.000121 12 C -0.001659 -0.000339 13 H 0.001387 0.000079 14 H 0.003950 -0.000610 15 H 0.001532 -0.000301 16 O 0.000401 -0.000507 17 O -0.000261 0.000301 18 H -0.000046 0.000062 19 O 0.452444 -0.160807 20 O -0.160807 0.868732 Mulliken charges and spin densities: 1 2 1 H 0.281816 -0.001453 2 C -1.060814 -0.000420 3 H 0.282695 -0.000023 4 H 0.208249 0.000146 5 C 0.470157 0.011595 6 H 0.275219 -0.001935 7 C 0.597685 -0.013484 8 H 0.394304 0.007066 9 C -0.442422 0.004667 10 H 0.353942 0.000375 11 H 0.217582 -0.001931 12 C -1.068211 -0.001107 13 H 0.288309 0.001181 14 H 0.247486 0.000449 15 H 0.251302 0.000328 16 O -0.478529 -0.000767 17 O -0.325723 0.001630 18 H 0.166183 0.000023 19 O -0.252418 0.282156 20 O -0.406812 0.711504 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.288053 -0.001750 5 C 0.745376 0.009660 7 C 0.991989 -0.006417 9 C 0.129101 0.003110 12 C -0.281113 0.000852 16 O -0.478529 -0.000767 17 O -0.159540 0.001653 19 O -0.252418 0.282156 20 O -0.406812 0.711504 APT charges: 1 1 H 0.019581 2 C -0.040879 3 H 0.006947 4 H 0.016492 5 C 0.411980 6 H -0.046345 7 C 0.369941 8 H -0.023569 9 C 0.040207 10 H 0.006550 11 H -0.009872 12 C 0.063748 13 H -0.002073 14 H -0.016112 15 H -0.019406 16 O -0.314544 17 O -0.296201 18 H 0.241986 19 O -0.311403 20 O -0.097029 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.002141 5 C 0.365636 7 C 0.346372 9 C 0.036885 12 C 0.026157 16 O -0.314544 17 O -0.054215 19 O -0.311403 20 O -0.097029 Electronic spatial extent (au): = 1439.7068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4435 Y= -1.1634 Z= -0.3384 Tot= 1.2902 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.0141 YY= -60.0687 ZZ= -51.0655 XY= -7.5640 XZ= 3.5528 YZ= -0.0037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3687 YY= -4.6860 ZZ= 4.3173 XY= -7.5640 XZ= 3.5528 YZ= -0.0037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.3441 YYY= -4.7602 ZZZ= -11.1181 XYY= -6.1739 XXY= 5.7768 XXZ= -16.3189 XZZ= -12.7370 YZZ= 1.9746 YYZ= 2.4495 XYZ= 1.8858 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.0804 YYYY= -505.1026 ZZZZ= -245.2459 XXXY= -5.1359 XXXZ= 64.2536 YYYX= -0.8354 YYYZ= 0.9227 ZZZX= 27.6843 ZZZY= 0.0567 XXYY= -270.5683 XXZZ= -182.7156 YYZZ= -123.2445 XXYZ= -5.1513 YYXZ= 5.9324 ZZXY= 5.6245 N-N= 5.010416576719D+02 E-N=-2.168892838394D+03 KE= 4.950161355856D+02 Exact polarizability: 92.051 -1.160 83.674 0.046 -2.689 74.977 Approx polarizability: 88.805 0.248 89.604 1.821 -4.037 83.342 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00005 0.23237 0.08291 0.07751 2 C(13) 0.00002 0.01756 0.00627 0.00586 3 H(1) 0.00019 0.85898 0.30650 0.28652 4 H(1) 0.00003 0.14708 0.05248 0.04906 5 C(13) 0.00537 6.03338 2.15286 2.01252 6 H(1) -0.00022 -0.99171 -0.35387 -0.33080 7 C(13) -0.01040 -11.69471 -4.17296 -3.90093 8 H(1) 0.00275 12.31001 4.39252 4.10618 9 C(13) 0.00051 0.57596 0.20552 0.19212 10 H(1) -0.00037 -1.66989 -0.59586 -0.55702 11 H(1) -0.00017 -0.78188 -0.27900 -0.26081 12 C(13) -0.00005 -0.05193 -0.01853 -0.01732 13 H(1) 0.00012 0.55276 0.19724 0.18438 14 H(1) 0.00011 0.48207 0.17201 0.16080 15 H(1) -0.00002 -0.07708 -0.02750 -0.02571 16 O(17) 0.00136 -0.82416 -0.29408 -0.27491 17 O(17) 0.00151 -0.91524 -0.32658 -0.30529 18 H(1) 0.00000 0.01118 0.00399 0.00373 19 O(17) 0.03985 -24.15471 -8.61900 -8.05715 20 O(17) 0.03931 -23.82732 -8.50218 -7.94794 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000832 -0.004245 0.003413 2 Atom 0.002204 -0.000925 -0.001279 3 Atom -0.000064 0.000117 -0.000053 4 Atom 0.002027 -0.001472 -0.000554 5 Atom 0.024838 -0.005990 -0.018848 6 Atom 0.012766 -0.004116 -0.008650 7 Atom -0.002400 0.012970 -0.010570 8 Atom -0.007290 0.010457 -0.003166 9 Atom -0.005775 0.009258 -0.003483 10 Atom -0.002149 0.004492 -0.002343 11 Atom -0.004399 0.005520 -0.001121 12 Atom -0.002426 0.005831 -0.003405 13 Atom 0.001180 0.003546 -0.004727 14 Atom -0.001869 0.003536 -0.001667 15 Atom -0.000918 0.002427 -0.001509 16 Atom -0.000097 -0.002348 0.002445 17 Atom 0.009115 -0.003962 -0.005153 18 Atom 0.001486 -0.000812 -0.000674 19 Atom 0.624675 -0.570955 -0.053720 20 Atom 1.232679 -1.130291 -0.102388 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001766 -0.006760 -0.002259 2 Atom 0.003627 -0.004148 -0.002272 3 Atom 0.002246 -0.002035 -0.002355 4 Atom 0.001379 -0.002291 -0.000754 5 Atom -0.006726 -0.000901 -0.000942 6 Atom 0.006964 0.000586 -0.001802 7 Atom 0.010697 0.003684 0.001969 8 Atom 0.007049 0.005119 0.010608 9 Atom 0.000656 0.000219 -0.004473 10 Atom 0.001394 -0.000172 -0.000708 11 Atom -0.000124 -0.000182 -0.005759 12 Atom -0.002631 0.000506 0.000814 13 Atom -0.006656 0.000109 -0.000423 14 Atom -0.002073 -0.000641 0.001796 15 Atom -0.001630 0.000220 -0.000500 16 Atom 0.003419 0.000279 0.000323 17 Atom 0.006106 0.002730 0.000432 18 Atom 0.001322 0.000855 0.000149 19 Atom -0.537148 -1.050655 0.444517 20 Atom -1.035294 -1.957500 0.763079 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0049 -2.607 -0.930 -0.870 0.2942 0.8340 0.4667 1 H(1) Bbb -0.0047 -2.514 -0.897 -0.839 0.7246 -0.5131 0.4602 Bcc 0.0096 5.121 1.827 1.708 -0.6232 -0.2028 0.7553 Baa -0.0040 -0.543 -0.194 -0.181 0.5914 -0.1050 0.7995 2 C(13) Bbb -0.0032 -0.424 -0.151 -0.142 -0.3211 0.8788 0.3529 Bcc 0.0072 0.968 0.345 0.323 0.7397 0.4655 -0.4860 Baa -0.0023 -1.254 -0.447 -0.418 -0.2578 0.7795 0.5708 3 H(1) Bbb -0.0021 -1.110 -0.396 -0.370 0.7880 -0.1722 0.5910 Bcc 0.0044 2.364 0.843 0.789 0.5590 0.6022 -0.5699 Baa -0.0020 -1.048 -0.374 -0.349 -0.4709 0.8193 -0.3272 4 H(1) Bbb -0.0019 -0.996 -0.355 -0.332 0.3019 0.4981 0.8129 Bcc 0.0038 2.044 0.729 0.682 0.8290 0.2840 -0.4819 Baa -0.0190 -2.545 -0.908 -0.849 0.0343 0.0901 0.9953 5 C(13) Bbb -0.0073 -0.978 -0.349 -0.326 0.2014 0.9749 -0.0952 Bcc 0.0263 3.523 1.257 1.175 0.9789 -0.2038 -0.0153 Baa -0.0098 -5.220 -1.863 -1.741 -0.1717 0.4838 0.8582 6 H(1) Bbb -0.0055 -2.926 -1.044 -0.976 -0.2915 0.8071 -0.5134 Bcc 0.0153 8.146 2.907 2.717 0.9410 0.3383 -0.0024 Baa -0.0123 -1.644 -0.587 -0.548 -0.4684 0.1304 0.8738 7 C(13) Bbb -0.0066 -0.887 -0.316 -0.296 0.7528 -0.4588 0.4720 Bcc 0.0189 2.531 0.903 0.844 0.4625 0.8789 0.1167 Baa -0.0107 -5.735 -2.046 -1.913 0.8191 0.0146 -0.5735 8 H(1) Bbb -0.0083 -4.449 -1.587 -1.484 0.4815 -0.5608 0.6735 Bcc 0.0191 10.184 3.634 3.397 0.3117 0.8278 0.4664 Baa -0.0060 -0.798 -0.285 -0.266 0.9325 -0.1383 -0.3336 9 C(13) Bbb -0.0047 -0.636 -0.227 -0.212 0.3595 0.2687 0.8936 Bcc 0.0107 1.435 0.512 0.478 0.0340 0.9532 -0.3003 Baa -0.0025 -1.309 -0.467 -0.437 0.7787 -0.0931 0.6205 10 H(1) Bbb -0.0024 -1.277 -0.456 -0.426 -0.5958 0.2006 0.7777 Bcc 0.0048 2.586 0.923 0.863 0.1968 0.9752 -0.1007 Baa -0.0046 -2.478 -0.884 -0.827 0.6665 0.3736 0.6451 11 H(1) Bbb -0.0042 -2.242 -0.800 -0.748 0.7455 -0.3326 -0.5775 Bcc 0.0088 4.720 1.684 1.574 -0.0012 0.8659 -0.5002 Baa -0.0040 -0.542 -0.194 -0.181 -0.6040 -0.2240 0.7649 12 C(13) Bbb -0.0026 -0.348 -0.124 -0.116 0.7481 0.1716 0.6410 Bcc 0.0066 0.891 0.318 0.297 -0.2748 0.9594 0.0639 Baa -0.0048 -2.572 -0.918 -0.858 0.2938 0.2799 0.9140 13 H(1) Bbb -0.0043 -2.302 -0.821 -0.768 0.7084 0.5781 -0.4048 Bcc 0.0091 4.874 1.739 1.626 -0.6417 0.7664 -0.0285 Baa -0.0026 -1.374 -0.490 -0.458 0.9509 0.2993 0.0790 14 H(1) Bbb -0.0022 -1.188 -0.424 -0.396 0.0129 -0.2933 0.9559 Bcc 0.0048 2.562 0.914 0.855 -0.3093 0.9080 0.2828 Baa -0.0016 -0.850 -0.303 -0.284 0.7597 0.2324 -0.6073 15 H(1) Bbb -0.0016 -0.833 -0.297 -0.278 0.5316 0.3159 0.7859 Bcc 0.0032 1.683 0.600 0.561 -0.3745 0.9199 -0.1164 Baa -0.0048 0.349 0.125 0.116 -0.5855 0.8105 -0.0135 16 O(17) Bbb 0.0020 -0.144 -0.051 -0.048 -0.6018 -0.4235 0.6771 Bcc 0.0028 -0.205 -0.073 -0.068 0.5431 0.4046 0.7358 Baa -0.0067 0.484 0.173 0.161 -0.3878 0.7952 0.4662 17 O(17) Bbb -0.0053 0.381 0.136 0.127 0.0427 -0.4898 0.8708 Bcc 0.0119 -0.865 -0.309 -0.288 0.9208 0.3576 0.1560 Baa -0.0015 -0.796 -0.284 -0.265 -0.4606 0.8234 0.3314 18 H(1) Bbb -0.0008 -0.444 -0.159 -0.148 -0.0954 -0.4171 0.9038 Bcc 0.0023 1.240 0.443 0.414 0.8825 0.3847 0.2707 Baa -0.8489 61.427 21.919 20.490 0.3322 -0.5654 0.7550 19 O(17) Bbb -0.7626 55.180 19.689 18.406 0.5489 0.7668 0.3328 Bcc 1.6115 -116.607 -41.608 -38.896 0.7670 -0.3039 -0.5651 Baa -1.5367 111.192 39.676 37.090 -0.0535 0.8494 -0.5250 20 O(17) Bbb -1.4941 108.114 38.578 36.063 0.6281 0.4374 0.6436 Bcc 3.0308 -219.306 -78.254 -73.152 0.7763 -0.2953 -0.5569 --------------------------------------------------------------------------------- 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 --- -3.6393 -0.0011 -0.0008 0.0000 5.5571 8.1365 Low frequencies --- 65.7502 86.5789 93.1401 Diagonal vibrational polarizability: 28.8530356 44.4529485 34.5886865 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 -- 65.7481 86.5780 93.1394 Red. masses -- 3.9017 4.2852 2.9597 Frc consts -- 0.0099 0.0189 0.0151 IR Inten -- 3.4339 3.4724 3.1052 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.42 -0.21 0.01 0.09 -0.01 0.12 0.10 -0.09 2 6 -0.01 0.28 -0.08 0.06 0.03 0.02 0.07 0.10 -0.02 3 1 0.07 0.37 0.09 0.12 0.06 0.07 0.02 0.12 0.04 4 1 -0.03 0.21 -0.13 0.04 -0.03 0.01 0.08 0.16 -0.01 5 6 -0.01 0.05 -0.08 0.05 -0.02 0.02 0.01 -0.03 -0.04 6 1 -0.05 -0.03 -0.24 0.06 -0.04 -0.01 0.03 -0.05 -0.09 7 6 0.01 0.04 -0.04 0.05 -0.03 0.02 0.00 -0.07 -0.07 8 1 0.06 0.11 -0.03 0.02 -0.12 0.02 -0.02 -0.06 -0.07 9 6 -0.06 -0.02 -0.08 0.07 0.02 0.10 -0.01 -0.09 -0.11 10 1 -0.11 0.02 -0.11 -0.01 0.05 0.35 0.09 -0.13 -0.35 11 1 -0.05 -0.06 -0.08 0.24 0.19 0.07 -0.22 -0.23 -0.07 12 6 -0.09 -0.08 -0.11 -0.05 -0.18 -0.06 0.14 0.11 0.11 13 1 -0.04 -0.12 -0.09 0.02 -0.19 -0.36 0.06 0.12 0.44 14 1 -0.11 -0.04 -0.11 -0.25 -0.40 0.00 0.39 0.33 0.05 15 1 -0.13 -0.12 -0.14 -0.02 -0.10 0.06 0.08 0.03 0.02 16 8 0.05 -0.10 0.08 0.04 -0.04 0.06 -0.06 -0.04 0.07 17 8 0.03 -0.18 0.03 0.06 0.11 -0.14 -0.04 0.12 0.00 18 1 0.01 -0.35 -0.02 0.21 0.06 -0.19 0.02 0.01 -0.05 19 8 0.02 -0.01 0.08 0.06 0.01 -0.09 0.03 -0.10 -0.06 20 8 0.05 0.06 0.18 -0.32 0.08 0.09 -0.13 -0.01 0.09 4 5 6 A A A Frequencies -- 104.1438 182.3176 216.3196 Red. masses -- 4.7324 1.7615 1.9854 Frc consts -- 0.0302 0.0345 0.0547 IR Inten -- 2.4013 0.3331 15.9777 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.24 -0.02 0.03 -0.06 0.10 0.36 -0.26 0.01 2 6 0.03 -0.05 -0.11 0.02 -0.04 0.07 0.14 -0.07 0.00 3 1 -0.17 -0.14 -0.22 0.03 -0.06 0.02 -0.03 -0.16 -0.12 4 1 0.08 0.14 -0.07 0.02 -0.05 0.10 0.21 0.14 0.15 5 6 0.04 0.06 -0.10 0.00 0.03 0.07 -0.01 -0.03 -0.03 6 1 0.11 0.12 -0.02 -0.05 0.03 0.10 -0.10 -0.05 -0.01 7 6 0.04 0.00 -0.07 -0.01 0.06 0.00 -0.01 0.05 -0.08 8 1 0.08 -0.05 -0.06 -0.07 0.06 0.00 0.02 0.10 -0.08 9 6 -0.04 0.00 0.02 -0.08 0.00 -0.05 -0.05 0.04 -0.05 10 1 -0.08 0.03 0.01 -0.12 0.05 -0.18 -0.07 0.06 -0.05 11 1 -0.11 0.05 0.02 -0.16 -0.12 -0.03 -0.11 0.08 -0.05 12 6 -0.02 -0.11 0.15 -0.06 -0.06 0.05 -0.03 -0.05 0.08 13 1 0.03 -0.15 0.17 0.10 -0.27 0.50 -0.06 0.02 -0.12 14 1 0.06 -0.15 0.15 0.08 0.38 -0.05 0.03 -0.36 0.14 15 1 -0.12 -0.12 0.23 -0.34 -0.35 -0.23 -0.01 0.11 0.35 16 8 0.03 0.15 -0.22 0.06 0.01 0.04 -0.03 -0.07 0.05 17 8 0.00 -0.13 0.25 0.05 -0.05 -0.06 -0.02 0.04 -0.02 18 1 -0.30 0.14 0.40 0.10 -0.04 -0.07 -0.04 -0.44 -0.18 19 8 0.08 -0.01 -0.08 0.03 0.05 -0.05 -0.05 0.05 0.01 20 8 -0.14 0.08 0.10 -0.02 0.04 -0.06 0.06 0.07 0.02 7 8 9 A A A Frequencies -- 231.6899 238.3857 246.5044 Red. masses -- 2.9218 1.1657 1.2499 Frc consts -- 0.0924 0.0390 0.0447 IR Inten -- 5.2967 7.2795 77.1226 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.10 0.14 0.34 -0.33 0.07 -0.24 0.09 0.02 2 6 -0.03 0.01 0.09 -0.02 0.04 0.00 -0.06 -0.04 0.00 3 1 -0.14 -0.05 0.02 -0.50 -0.11 -0.11 0.11 0.00 0.01 4 1 0.00 0.12 0.12 0.10 0.53 0.02 -0.12 -0.24 -0.06 5 6 -0.03 0.07 0.09 0.01 0.01 0.00 0.00 0.02 0.01 6 1 -0.05 0.08 0.12 0.04 0.01 -0.03 0.00 0.02 0.02 7 6 -0.06 0.01 -0.01 0.00 -0.02 0.04 0.00 0.00 0.01 8 1 -0.18 -0.05 -0.02 0.01 -0.04 0.04 -0.03 -0.03 0.00 9 6 -0.10 -0.01 -0.02 0.02 -0.01 0.04 0.01 0.01 0.02 10 1 -0.06 -0.03 -0.08 0.03 -0.02 0.05 0.01 0.00 0.04 11 1 -0.14 -0.03 -0.01 0.05 -0.02 0.04 0.03 0.02 0.01 12 6 -0.06 0.12 0.01 -0.01 0.03 -0.05 0.00 0.02 0.00 13 1 -0.26 0.35 -0.32 0.01 0.00 0.01 0.01 0.00 0.03 14 1 -0.08 -0.26 0.09 -0.06 0.17 -0.08 0.00 0.06 -0.01 15 1 0.21 0.40 0.29 0.00 -0.04 -0.19 0.00 -0.01 -0.04 16 8 0.04 0.05 0.03 0.02 0.01 0.00 0.00 0.03 -0.01 17 8 0.02 -0.12 -0.09 0.02 0.00 -0.01 0.00 0.05 0.04 18 1 0.10 0.12 -0.03 -0.03 -0.29 -0.10 -0.18 -0.85 -0.24 19 8 0.16 -0.11 -0.13 -0.01 -0.01 0.02 0.06 -0.03 -0.04 20 8 0.02 0.00 0.05 -0.03 -0.03 -0.01 0.00 0.00 0.01 10 11 12 A A A Frequencies -- 285.0950 305.7544 349.8351 Red. masses -- 2.7202 2.7305 4.3850 Frc consts -- 0.1303 0.1504 0.3162 IR Inten -- 4.0755 0.3108 1.1730 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.10 0.04 0.25 0.18 -0.18 0.10 0.09 0.03 2 6 -0.01 0.04 0.04 0.26 0.03 0.02 0.01 0.10 0.13 3 1 0.03 0.07 0.08 0.54 0.10 0.05 -0.01 0.11 0.18 4 1 -0.03 -0.02 -0.02 0.25 -0.14 0.25 0.04 0.18 0.19 5 6 0.05 0.04 0.04 0.00 0.03 -0.03 -0.06 0.06 0.10 6 1 0.08 0.06 0.06 0.02 0.06 0.02 0.05 0.12 0.16 7 6 0.02 0.01 0.05 -0.03 -0.04 0.02 -0.01 -0.01 0.01 8 1 0.03 0.11 0.05 0.04 -0.08 0.03 -0.09 0.04 0.00 9 6 -0.06 -0.12 -0.12 -0.05 0.00 0.10 0.18 -0.01 -0.06 10 1 -0.06 -0.07 -0.40 -0.03 -0.03 0.19 0.19 -0.03 -0.01 11 1 -0.20 -0.37 -0.07 0.03 0.08 0.08 0.20 0.00 -0.06 12 6 0.02 -0.04 0.01 -0.09 0.09 0.00 0.21 -0.16 0.00 13 1 -0.14 0.13 -0.22 -0.10 0.10 0.08 0.32 -0.25 0.00 14 1 0.09 -0.39 0.07 -0.15 0.27 -0.03 0.28 -0.26 0.02 15 1 0.17 0.19 0.29 -0.03 0.03 -0.17 0.04 -0.17 0.12 16 8 0.10 0.09 -0.03 0.01 0.08 -0.10 -0.11 0.15 -0.04 17 8 0.10 0.02 0.03 -0.02 -0.05 -0.06 -0.20 -0.15 -0.13 18 1 0.00 -0.26 -0.05 -0.10 -0.21 -0.09 -0.20 -0.22 -0.15 19 8 -0.10 0.06 0.10 -0.06 -0.05 0.05 -0.02 0.02 0.00 20 8 -0.11 -0.08 -0.10 -0.03 -0.09 0.01 0.02 0.02 0.00 13 14 15 A A A Frequencies -- 461.2079 495.8156 559.0883 Red. masses -- 3.9811 3.5888 4.5289 Frc consts -- 0.4989 0.5198 0.8341 IR Inten -- 1.9716 8.9099 6.7125 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.05 0.06 -0.12 -0.23 0.25 0.11 0.09 -0.17 2 6 -0.05 0.03 0.08 0.01 -0.07 -0.14 -0.01 0.02 0.06 3 1 -0.11 0.05 0.15 0.04 -0.25 -0.55 -0.01 0.11 0.25 4 1 -0.05 0.09 0.01 -0.04 -0.29 -0.15 0.03 0.16 0.15 5 6 -0.02 0.00 0.06 0.03 0.22 -0.08 -0.07 -0.10 0.02 6 1 -0.04 0.02 0.11 0.05 0.20 -0.15 -0.24 -0.13 0.06 7 6 -0.14 -0.03 -0.18 0.04 0.05 -0.05 0.03 0.19 0.03 8 1 -0.28 0.01 -0.19 0.11 0.12 -0.05 0.04 0.39 0.03 9 6 0.03 0.14 -0.07 0.02 0.08 -0.03 0.00 0.23 -0.12 10 1 0.09 0.03 0.33 0.03 0.06 0.10 -0.03 0.25 -0.06 11 1 0.15 0.54 -0.14 0.08 0.20 -0.05 0.00 0.26 -0.12 12 6 0.04 -0.02 0.02 0.03 0.00 0.00 -0.01 0.02 0.01 13 1 0.17 -0.14 0.11 0.09 -0.06 0.02 0.15 -0.12 0.00 14 1 0.14 -0.03 0.01 0.06 -0.03 0.00 0.08 -0.12 0.03 15 1 -0.18 -0.09 0.09 -0.07 -0.03 0.04 -0.27 -0.01 0.18 16 8 0.12 0.05 -0.02 -0.01 0.07 0.22 -0.03 -0.11 -0.13 17 8 0.16 0.04 0.03 -0.05 -0.06 -0.03 -0.02 0.04 0.02 18 1 0.10 -0.01 0.03 0.12 0.06 -0.02 -0.09 0.02 0.03 19 8 -0.21 -0.16 -0.05 0.01 -0.06 0.08 0.20 -0.04 0.12 20 8 0.04 -0.06 0.07 -0.07 -0.15 -0.01 -0.10 -0.21 -0.03 16 17 18 A A A Frequencies -- 643.5943 768.7331 853.2160 Red. masses -- 2.8010 1.4059 2.4049 Frc consts -- 0.6836 0.4895 1.0315 IR Inten -- 3.6978 0.8453 0.8174 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.09 0.18 0.02 -0.01 0.01 -0.06 -0.08 0.38 2 6 0.00 0.00 0.06 -0.02 0.00 0.02 -0.05 0.05 0.19 3 1 -0.27 0.06 0.33 0.01 0.00 -0.01 0.03 -0.06 -0.07 4 1 -0.06 0.10 -0.44 -0.01 0.00 0.08 -0.07 -0.12 0.36 5 6 0.22 -0.11 0.06 -0.03 0.02 -0.01 -0.06 0.10 -0.09 6 1 0.31 -0.03 0.18 -0.07 0.00 -0.01 -0.24 0.01 -0.17 7 6 0.16 -0.05 -0.16 -0.02 -0.02 -0.04 0.11 0.03 -0.16 8 1 0.20 0.05 -0.16 0.00 0.15 -0.04 0.31 0.04 -0.15 9 6 -0.04 0.04 -0.03 -0.05 -0.11 -0.04 0.01 -0.04 0.08 10 1 -0.11 0.08 0.08 -0.14 -0.13 0.55 0.03 -0.03 -0.10 11 1 -0.09 0.25 -0.06 0.34 0.34 -0.13 -0.24 -0.01 0.09 12 6 -0.10 0.04 0.02 0.00 -0.03 -0.01 0.04 -0.02 0.03 13 1 -0.15 0.09 0.04 -0.28 0.17 0.26 0.01 0.03 -0.16 14 1 -0.11 0.11 0.01 0.35 0.08 -0.06 -0.30 0.11 0.02 15 1 -0.02 0.05 -0.04 0.18 0.08 0.04 0.27 -0.07 -0.26 16 8 -0.03 0.05 0.02 0.00 -0.01 -0.01 0.00 -0.07 -0.05 17 8 -0.10 -0.04 -0.03 0.01 0.00 0.00 0.01 0.02 0.01 18 1 -0.05 -0.05 -0.04 0.00 0.01 0.01 -0.04 0.03 0.02 19 8 -0.02 0.02 0.04 0.06 0.06 0.05 -0.01 -0.01 0.01 20 8 -0.01 -0.01 0.00 -0.01 0.01 -0.02 -0.01 -0.02 0.00 19 20 21 A A A Frequencies -- 911.2193 938.9445 970.4205 Red. masses -- 2.0400 2.4289 2.1162 Frc consts -- 0.9980 1.2617 1.1742 IR Inten -- 12.1629 21.7898 6.4078 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.11 0.50 0.01 0.06 -0.19 0.19 -0.03 -0.32 2 6 0.02 0.08 0.08 0.01 -0.04 -0.05 -0.11 -0.02 0.02 3 1 0.01 -0.09 -0.28 -0.05 0.05 0.15 0.17 0.04 0.04 4 1 -0.04 -0.16 0.02 0.03 0.10 -0.15 -0.01 0.03 0.52 5 6 0.11 0.07 -0.01 0.00 -0.01 0.03 -0.08 -0.05 -0.06 6 1 0.18 -0.02 -0.23 -0.20 0.00 0.17 0.08 -0.02 -0.10 7 6 0.02 0.01 0.12 0.10 0.23 0.05 0.17 -0.04 0.01 8 1 -0.03 -0.17 0.12 0.03 0.12 0.04 0.30 -0.19 0.02 9 6 0.01 0.03 -0.04 -0.03 -0.01 0.06 0.08 0.03 -0.04 10 1 -0.10 0.11 0.02 -0.37 0.27 0.04 -0.08 0.17 -0.09 11 1 0.28 -0.10 -0.04 0.08 -0.09 0.07 0.24 -0.13 -0.03 12 6 -0.05 0.02 -0.04 0.06 -0.09 -0.02 -0.11 0.03 -0.01 13 1 -0.09 0.01 0.20 -0.29 0.19 0.10 -0.18 0.06 0.19 14 1 0.33 -0.09 -0.04 0.18 0.15 -0.08 0.18 -0.03 -0.01 15 1 -0.21 0.10 0.25 0.49 0.04 -0.15 -0.19 0.11 0.20 16 8 0.02 -0.11 -0.08 0.03 0.00 0.01 -0.02 0.08 0.06 17 8 -0.06 0.02 0.00 -0.05 0.01 0.00 0.04 -0.01 0.00 18 1 -0.08 0.02 0.01 0.01 0.01 -0.01 0.05 -0.01 0.00 19 8 -0.06 -0.04 -0.05 -0.09 -0.10 -0.08 -0.03 -0.03 -0.03 20 8 0.01 0.01 0.01 0.01 -0.02 0.02 0.01 0.01 0.01 22 23 24 A A A Frequencies -- 1020.5563 1051.7367 1063.9567 Red. masses -- 4.7993 1.4293 2.4672 Frc consts -- 2.9451 0.9315 1.6455 IR Inten -- 7.8450 0.0910 4.8328 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 -0.03 -0.38 0.13 -0.10 -0.04 0.03 -0.06 0.07 2 6 -0.09 -0.01 -0.06 -0.06 0.04 -0.02 0.00 0.05 -0.06 3 1 0.22 0.03 -0.11 0.19 -0.03 -0.27 0.08 -0.04 -0.30 4 1 0.00 0.03 0.39 -0.03 -0.11 0.36 -0.01 -0.07 0.02 5 6 -0.01 0.02 0.07 0.05 -0.05 0.04 0.03 0.00 0.10 6 1 0.07 0.01 0.00 0.42 -0.04 -0.18 0.04 -0.02 0.04 7 6 0.02 -0.02 -0.04 -0.01 -0.06 0.04 0.02 0.09 0.01 8 1 -0.19 0.17 -0.06 -0.22 -0.01 0.02 -0.32 0.41 -0.03 9 6 0.06 -0.06 -0.05 -0.07 0.09 -0.03 0.18 -0.08 -0.09 10 1 0.23 -0.21 0.05 -0.25 0.24 -0.03 0.25 -0.15 0.00 11 1 -0.01 0.12 -0.07 -0.26 0.22 -0.04 0.17 0.02 -0.10 12 6 -0.05 0.03 0.06 0.07 -0.06 0.01 -0.13 -0.01 0.13 13 1 0.03 -0.02 -0.08 -0.08 0.09 -0.08 -0.25 0.12 -0.03 14 1 -0.29 0.03 0.08 -0.06 0.13 -0.02 -0.45 0.18 0.12 15 1 -0.09 -0.05 -0.05 0.33 -0.04 -0.19 0.11 -0.03 -0.13 16 8 0.35 -0.05 0.00 -0.02 0.01 0.00 -0.10 -0.02 -0.03 17 8 -0.31 0.06 0.03 0.01 -0.01 0.00 0.07 -0.01 -0.01 18 1 0.12 0.08 -0.05 -0.01 -0.02 0.00 -0.08 -0.02 0.02 19 8 -0.01 0.01 0.01 0.01 0.01 0.01 -0.02 -0.03 -0.02 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1130.3867 1148.6378 1168.5916 Red. masses -- 2.2571 2.4314 2.2429 Frc consts -- 1.6993 1.8900 1.8046 IR Inten -- 27.8110 5.1087 3.9891 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.00 -0.37 0.04 0.09 -0.30 0.07 -0.11 0.13 2 6 -0.09 -0.05 -0.03 -0.02 -0.06 -0.04 0.00 0.12 -0.10 3 1 0.18 0.07 0.12 0.03 0.05 0.18 0.11 -0.08 -0.59 4 1 0.02 0.13 0.32 0.04 0.18 -0.03 -0.06 -0.20 0.01 5 6 0.13 0.12 0.06 0.03 0.21 0.10 -0.05 -0.08 0.20 6 1 0.19 0.17 0.15 -0.10 0.26 0.30 -0.38 -0.16 0.26 7 6 0.08 0.06 0.00 -0.03 -0.12 -0.08 0.08 -0.01 -0.11 8 1 -0.02 0.13 -0.01 -0.13 -0.39 -0.08 0.03 -0.10 -0.11 9 6 -0.11 -0.09 0.03 0.09 0.09 0.02 -0.04 -0.01 0.10 10 1 0.03 -0.23 0.21 -0.05 0.24 -0.26 -0.05 0.02 -0.05 11 1 -0.02 0.14 -0.01 -0.01 -0.17 0.06 -0.04 -0.12 0.11 12 6 0.06 0.09 -0.03 -0.05 -0.07 -0.01 0.01 0.03 -0.07 13 1 0.38 -0.18 -0.11 -0.30 0.13 0.15 0.10 -0.07 0.09 14 1 -0.01 -0.19 0.03 0.14 0.11 -0.05 0.24 -0.13 -0.06 15 1 -0.30 -0.05 0.06 0.18 0.07 0.03 -0.16 0.06 0.14 16 8 -0.09 -0.07 -0.02 -0.03 -0.11 -0.04 0.00 0.01 -0.03 17 8 0.04 -0.01 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 18 1 -0.07 -0.01 0.01 -0.06 0.01 0.02 -0.04 -0.01 0.00 19 8 -0.04 -0.03 -0.02 0.02 0.06 0.04 0.01 0.01 0.02 20 8 0.00 0.02 -0.01 0.00 -0.03 0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1209.3942 1272.2344 1306.1129 Red. masses -- 2.1387 10.1800 1.3285 Frc consts -- 1.8430 9.7080 1.3353 IR Inten -- 0.9855 13.6601 5.1229 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.05 -0.04 -0.01 0.02 -0.03 -0.05 0.06 0.00 2 6 -0.05 0.00 0.03 0.00 -0.01 0.01 0.03 -0.01 -0.01 3 1 0.09 0.03 0.04 -0.02 -0.01 0.02 -0.08 -0.02 0.00 4 1 -0.02 -0.01 0.22 0.00 0.00 0.00 0.02 -0.02 -0.04 5 6 0.11 -0.06 -0.06 0.00 0.01 0.00 -0.06 0.03 0.02 6 1 0.36 -0.03 -0.18 0.24 0.08 -0.01 0.15 0.09 0.03 7 6 -0.13 0.11 -0.12 -0.04 0.01 -0.04 0.04 -0.06 0.06 8 1 -0.30 0.34 -0.14 -0.12 0.05 -0.05 0.20 0.56 0.06 9 6 0.04 0.00 0.15 0.05 0.06 0.07 0.03 0.01 0.04 10 1 0.21 -0.10 -0.14 0.24 -0.05 -0.17 0.23 -0.13 -0.07 11 1 0.04 -0.39 0.21 -0.24 0.03 0.09 -0.54 0.31 0.04 12 6 -0.04 -0.03 -0.06 -0.04 -0.05 -0.05 -0.03 -0.03 -0.07 13 1 -0.11 0.00 0.20 -0.18 0.04 0.15 -0.12 0.01 0.16 14 1 0.29 -0.04 -0.08 0.21 0.05 -0.08 0.18 0.00 -0.08 15 1 0.01 0.10 0.14 0.09 0.09 0.10 -0.01 0.09 0.13 16 8 0.00 0.02 0.02 0.00 -0.02 0.00 0.00 -0.02 -0.01 17 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.01 19 8 0.02 0.04 0.00 0.08 -0.45 0.33 -0.02 0.00 -0.05 20 8 0.00 -0.05 0.02 -0.07 0.42 -0.32 0.01 -0.01 0.01 31 32 33 A A A Frequencies -- 1326.2561 1340.1385 1376.2412 Red. masses -- 1.2963 1.1743 1.4830 Frc consts -- 1.3434 1.2426 1.6549 IR Inten -- 2.5906 3.8878 4.9423 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.06 -0.03 0.00 0.03 -0.02 -0.09 0.12 -0.02 2 6 -0.04 0.03 0.00 0.01 0.01 0.00 0.05 -0.01 0.01 3 1 0.12 0.01 -0.12 -0.02 -0.04 -0.09 -0.14 -0.07 -0.06 4 1 -0.03 -0.02 0.06 -0.01 -0.02 -0.08 0.02 -0.01 -0.12 5 6 0.07 -0.02 0.01 -0.07 0.00 0.03 -0.14 -0.01 0.03 6 1 -0.04 0.06 0.27 0.45 0.22 0.19 0.64 0.19 -0.04 7 6 -0.08 0.04 0.02 -0.06 -0.03 -0.04 0.08 0.07 -0.03 8 1 0.68 -0.18 0.10 0.41 0.38 -0.01 -0.23 -0.40 -0.05 9 6 -0.04 0.06 -0.04 0.00 -0.01 0.01 -0.06 0.02 0.00 10 1 0.42 -0.32 0.02 -0.33 0.26 0.02 0.32 -0.29 0.02 11 1 0.06 -0.04 -0.03 0.30 -0.27 0.03 0.10 -0.02 -0.01 12 6 -0.01 -0.05 0.02 0.02 0.03 0.03 -0.02 -0.01 0.01 13 1 -0.10 0.04 -0.03 0.09 -0.01 -0.06 0.04 -0.04 -0.06 14 1 0.05 0.10 -0.02 -0.10 -0.04 0.05 0.12 0.02 -0.01 15 1 0.17 -0.01 -0.06 -0.05 -0.04 -0.05 0.12 0.01 -0.06 16 8 -0.01 0.00 0.00 0.01 -0.03 -0.01 0.01 -0.03 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 18 1 0.05 -0.01 -0.01 0.06 -0.01 -0.01 -0.04 0.00 0.01 19 8 0.00 0.00 -0.02 0.01 -0.01 -0.01 0.00 0.02 0.01 20 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 34 35 36 A A A Frequencies -- 1387.8653 1413.6624 1418.6276 Red. masses -- 1.1894 1.1715 1.3733 Frc consts -- 1.3498 1.3794 1.6284 IR Inten -- 4.2951 43.7641 22.8036 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.10 0.26 0.14 0.13 -0.31 -0.18 -0.07 0.26 2 6 0.01 0.04 -0.05 -0.01 -0.01 0.09 0.02 -0.02 -0.07 3 1 -0.06 0.08 0.10 0.07 -0.14 -0.27 -0.03 0.12 0.26 4 1 0.01 -0.09 0.25 -0.06 0.05 -0.32 0.08 0.08 0.25 5 6 0.00 -0.03 -0.08 0.01 0.02 0.02 0.00 0.03 0.03 6 1 0.06 0.29 0.57 -0.04 -0.09 -0.21 -0.16 -0.10 -0.15 7 6 0.00 0.02 0.01 0.01 0.00 0.00 0.06 -0.08 0.01 8 1 -0.17 -0.16 0.00 -0.02 0.01 0.00 -0.12 0.35 -0.02 9 6 0.03 -0.03 0.00 0.00 0.00 0.00 -0.08 0.08 0.00 10 1 -0.08 0.06 0.01 0.01 -0.01 -0.03 0.17 -0.12 0.00 11 1 -0.16 0.12 -0.01 -0.01 0.03 0.00 0.31 -0.27 0.02 12 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.03 -0.01 0.04 13 1 -0.01 0.00 0.04 -0.01 0.00 0.01 0.12 -0.10 -0.19 14 1 -0.02 -0.03 0.00 -0.01 0.00 0.00 0.20 0.07 0.00 15 1 -0.05 0.01 0.03 -0.01 0.00 0.01 0.21 0.01 -0.12 16 8 -0.02 -0.01 -0.01 -0.04 0.01 -0.04 -0.02 0.01 -0.02 17 8 -0.01 0.00 0.03 -0.02 -0.01 0.04 -0.01 0.00 0.02 18 1 0.52 -0.06 -0.09 0.75 -0.10 -0.13 0.35 -0.04 -0.06 19 8 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1426.9957 1437.9120 1488.1823 Red. masses -- 1.3023 1.4587 1.0739 Frc consts -- 1.5624 1.7769 1.4013 IR Inten -- 3.4288 20.5112 3.9324 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.01 -0.07 0.21 0.04 -0.21 0.06 0.00 -0.07 2 6 -0.01 0.00 0.02 -0.02 0.03 0.08 0.01 0.01 0.00 3 1 0.01 -0.03 -0.06 0.02 -0.11 -0.25 -0.13 -0.01 0.04 4 1 -0.02 -0.03 -0.05 -0.11 -0.12 -0.23 -0.03 -0.15 0.02 5 6 0.01 0.00 -0.01 0.02 -0.02 -0.12 0.00 0.01 0.01 6 1 -0.02 0.01 0.04 -0.19 0.20 0.49 0.00 -0.02 -0.05 7 6 -0.03 0.01 0.01 0.06 -0.07 0.03 0.01 0.01 -0.01 8 1 0.06 -0.06 0.02 -0.39 0.28 -0.02 0.00 -0.04 -0.01 9 6 0.06 -0.04 0.00 -0.06 0.05 0.00 0.04 0.03 -0.05 10 1 -0.13 0.12 -0.03 0.11 -0.08 0.01 -0.06 -0.02 0.67 11 1 -0.15 0.15 -0.02 0.18 -0.17 0.02 -0.44 -0.49 0.08 12 6 -0.13 0.05 0.04 0.00 -0.02 0.01 0.00 0.00 0.00 13 1 0.38 -0.34 -0.19 0.03 -0.02 -0.10 0.02 0.00 -0.14 14 1 0.52 -0.16 0.02 0.05 0.10 -0.02 0.06 0.14 -0.03 15 1 0.40 0.07 -0.33 0.06 0.01 0.01 -0.06 0.01 0.07 16 8 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.06 0.01 0.01 -0.23 0.03 0.04 0.02 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1494.3035 1507.1646 1512.4261 Red. masses -- 1.0542 1.0439 1.0558 Frc consts -- 1.3869 1.3971 1.4229 IR Inten -- 7.4652 9.6009 7.5712 Atom AN X Y Z X Y Z X Y Z 1 1 -0.44 0.50 -0.16 -0.05 0.02 0.03 -0.01 0.01 0.00 2 6 0.03 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 -0.33 -0.24 -0.36 0.06 0.00 -0.03 -0.01 -0.01 -0.01 4 1 0.13 0.18 0.40 0.02 0.09 0.00 0.00 0.01 0.01 5 6 0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.09 -0.02 0.07 0.02 0.00 0.00 -0.02 0.00 0.01 7 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 8 1 0.02 0.01 0.00 0.03 -0.04 0.00 -0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.03 -0.03 10 1 -0.01 0.01 0.01 -0.08 0.04 -0.05 0.03 -0.04 0.13 11 1 0.01 -0.02 0.00 0.05 0.07 -0.02 0.00 -0.14 0.00 12 6 0.00 0.00 0.00 -0.02 -0.04 -0.02 -0.01 0.02 -0.04 13 1 -0.01 0.02 -0.02 0.30 -0.27 -0.11 0.17 -0.24 0.63 14 1 0.01 -0.01 0.00 -0.16 0.57 -0.12 -0.39 -0.33 0.07 15 1 -0.02 -0.02 -0.02 0.15 0.35 0.53 0.40 0.21 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1515.5611 3047.4913 3053.4150 Red. masses -- 1.0513 1.0844 1.0367 Frc consts -- 1.4227 5.9339 5.6946 IR Inten -- 2.3779 13.5113 22.0686 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 -0.01 0.24 -0.02 -0.02 -0.01 0.00 0.00 0.00 2 6 -0.03 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.58 0.01 -0.18 0.02 -0.08 0.03 0.00 0.01 0.00 4 1 0.11 0.63 -0.15 0.03 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.02 -0.02 0.02 -0.07 0.03 0.00 0.00 0.00 6 1 0.02 0.04 0.09 -0.25 0.87 -0.40 0.01 -0.02 0.01 7 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 -0.05 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.01 9 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.15 0.00 0.00 0.00 0.01 0.01 0.00 11 1 -0.14 -0.10 0.02 0.00 0.00 -0.02 0.00 -0.01 -0.05 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.04 -0.01 -0.03 13 1 -0.03 0.03 -0.02 -0.01 -0.01 0.00 -0.34 -0.41 -0.07 14 1 0.05 -0.05 0.01 0.00 0.00 0.02 0.06 0.13 0.66 15 1 -0.03 -0.04 -0.05 0.00 0.01 -0.01 -0.19 0.41 -0.23 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 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3064.6410 3068.4381 3093.9520 Red. masses -- 1.0415 1.0563 1.0863 Frc consts -- 5.7634 5.8594 6.1269 IR Inten -- 3.5513 16.0118 9.0398 Atom AN X Y Z X Y Z X Y Z 1 1 -0.32 -0.38 -0.26 0.17 0.21 0.14 -0.01 -0.01 -0.01 2 6 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 3 1 -0.10 0.51 -0.21 0.05 -0.24 0.10 0.00 0.01 -0.01 4 1 0.40 -0.10 -0.05 -0.21 0.05 0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 1 -0.01 0.03 -0.01 -0.01 0.01 -0.01 0.02 -0.07 0.03 7 6 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.08 8 1 0.00 0.00 -0.06 0.01 0.00 -0.12 -0.09 0.02 0.93 9 6 0.01 0.01 -0.03 0.02 0.03 -0.05 0.02 0.02 0.01 10 1 -0.15 -0.19 -0.04 -0.33 -0.41 -0.08 -0.21 -0.25 -0.04 11 1 0.03 0.06 0.36 0.06 0.11 0.68 0.00 -0.01 -0.07 12 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 13 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.05 0.06 0.01 14 1 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.01 0.04 15 1 -0.02 0.04 -0.02 -0.03 0.08 -0.05 -0.01 0.03 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3109.3372 3129.1747 3136.7282 Red. masses -- 1.1005 1.1020 1.1025 Frc consts -- 6.2687 6.3578 6.3913 IR Inten -- 1.7533 31.3698 22.5826 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.02 0.02 0.03 0.03 0.02 0.01 0.01 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.01 -0.01 -0.01 0.04 -0.02 0.00 0.02 -0.01 4 1 -0.03 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 -0.03 0.01 0.30 -0.01 0.00 0.10 0.00 0.00 0.02 9 6 -0.03 -0.05 -0.05 -0.02 -0.02 -0.03 -0.01 -0.02 -0.01 10 1 0.39 0.48 0.07 0.18 0.22 0.03 0.17 0.20 0.03 11 1 0.04 0.06 0.48 0.02 0.05 0.34 0.01 0.02 0.12 12 6 0.03 0.02 0.04 -0.03 0.01 -0.07 -0.02 -0.09 0.01 13 1 -0.23 -0.29 -0.04 0.15 0.18 0.01 0.46 0.54 0.09 14 1 -0.03 -0.06 -0.35 0.04 0.13 0.61 0.00 0.00 0.11 15 1 -0.04 0.11 -0.05 0.22 -0.47 0.25 -0.24 0.49 -0.28 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 -- 3142.6657 3156.6119 3824.7596 Red. masses -- 1.1024 1.1018 1.0685 Frc consts -- 6.4151 6.4683 9.2097 IR Inten -- 12.6584 11.1434 39.5165 Atom AN X Y Z X Y Z X Y Z 1 1 0.41 0.48 0.34 0.14 0.19 0.12 0.00 0.00 0.00 2 6 -0.03 -0.09 0.00 -0.09 0.03 -0.01 0.00 0.00 0.00 3 1 -0.13 0.60 -0.27 0.05 -0.35 0.15 0.00 0.00 0.00 4 1 0.08 -0.04 -0.01 0.84 -0.20 -0.13 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.06 -0.03 0.01 -0.05 0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.06 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.32 -0.93 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 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 -- 875.919461707.238812091.05120 X 0.99687 -0.07822 -0.01139 Y 0.07835 0.99686 0.01128 Z 0.01047 -0.01214 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09888 0.05073 0.04142 Rotational constants (GHZ): 2.06040 1.05711 0.86308 Zero-point vibrational energy 435751.2 (Joules/Mol) 104.14703 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.60 124.57 134.01 149.84 262.31 (Kelvin) 311.24 333.35 342.98 354.66 410.19 439.91 503.33 663.57 713.37 804.40 925.99 1106.03 1227.59 1311.04 1350.93 1396.22 1468.35 1513.21 1530.79 1626.37 1652.63 1681.34 1740.05 1830.46 1879.20 1908.18 1928.16 1980.10 1996.83 2033.94 2041.09 2053.13 2068.83 2141.16 2149.97 2168.47 2176.04 2180.55 4384.65 4393.18 4409.33 4414.79 4451.50 4473.64 4502.18 4513.05 4521.59 4541.65 5502.97 Zero-point correction= 0.165969 (Hartree/Particle) Thermal correction to Energy= 0.177060 Thermal correction to Enthalpy= 0.178004 Thermal correction to Gibbs Free Energy= 0.128554 Sum of electronic and zero-point Energies= -497.695960 Sum of electronic and thermal Energies= -497.684868 Sum of electronic and thermal Enthalpies= -497.683924 Sum of electronic and thermal Free Energies= -497.733374 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.107 38.496 104.076 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.526 Vibrational 109.329 32.535 32.558 Vibration 1 0.597 1.971 4.277 Vibration 2 0.601 1.959 3.736 Vibration 3 0.602 1.954 3.593 Vibration 4 0.605 1.946 3.375 Vibration 5 0.630 1.864 2.305 Vibration 6 0.645 1.816 1.990 Vibration 7 0.653 1.793 1.866 Vibration 8 0.656 1.782 1.815 Vibration 9 0.661 1.769 1.755 Vibration 10 0.683 1.701 1.503 Vibration 11 0.696 1.663 1.385 Vibration 12 0.727 1.576 1.167 Vibration 13 0.819 1.336 0.763 Vibration 14 0.851 1.259 0.669 Vibration 15 0.915 1.120 0.526 Q Log10(Q) Ln(Q) Total Bot 0.740066D-59 -59.130730 -136.153537 Total V=0 0.161988D+18 17.209483 39.626300 Vib (Bot) 0.947457D-73 -73.023441 -168.142686 Vib (Bot) 1 0.313862D+01 0.496739 1.143783 Vib (Bot) 2 0.237619D+01 0.375880 0.865496 Vib (Bot) 3 0.220627D+01 0.343659 0.791304 Vib (Bot) 4 0.196901D+01 0.294248 0.677530 Vib (Bot) 5 0.110077D+01 0.041696 0.096008 Vib (Bot) 6 0.915805D+00 -0.038197 -0.087951 Vib (Bot) 7 0.849465D+00 -0.070855 -0.163149 Vib (Bot) 8 0.823139D+00 -0.084527 -0.194630 Vib (Bot) 9 0.793061D+00 -0.100693 -0.231855 Vib (Bot) 10 0.672552D+00 -0.172274 -0.396675 Vib (Bot) 11 0.619963D+00 -0.207634 -0.478096 Vib (Bot) 12 0.527447D+00 -0.277822 -0.639708 Vib (Bot) 13 0.368420D+00 -0.433657 -0.998533 Vib (Bot) 14 0.332709D+00 -0.477935 -1.100486 Vib (Bot) 15 0.278239D+00 -0.555581 -1.279273 Vib (V=0) 0.207383D+04 3.316773 7.637151 Vib (V=0) 1 0.367820D+01 0.565635 1.302423 Vib (V=0) 2 0.292822D+01 0.466604 1.074395 Vib (V=0) 3 0.276222D+01 0.441258 1.016035 Vib (V=0) 4 0.253150D+01 0.403378 0.928812 Vib (V=0) 5 0.170900D+01 0.232743 0.535910 Vib (V=0) 6 0.154341D+01 0.188481 0.433993 Vib (V=0) 7 0.148569D+01 0.171929 0.395881 Vib (V=0) 8 0.146310D+01 0.165274 0.380556 Vib (V=0) 9 0.143752D+01 0.157614 0.362920 Vib (V=0) 10 0.133805D+01 0.126472 0.291213 Vib (V=0) 11 0.129646D+01 0.112760 0.259640 Vib (V=0) 12 0.122677D+01 0.088764 0.204388 Vib (V=0) 13 0.112107D+01 0.049634 0.114287 Vib (V=0) 14 0.110058D+01 0.041621 0.095837 Vib (V=0) 15 0.107220D+01 0.030277 0.069716 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.633006D+06 5.801408 13.358236 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002630 0.000000026 -0.000001998 2 6 -0.000008776 -0.000003729 -0.000008869 3 1 -0.000002451 0.000003907 -0.000000814 4 1 0.000003638 0.000002340 0.000005577 5 6 -0.000005953 -0.000002239 0.000002129 6 1 0.000000703 -0.000002830 0.000000372 7 6 0.000017767 0.000017577 -0.000001247 8 1 -0.000003730 -0.000003484 -0.000000723 9 6 0.000002811 0.000006424 -0.000000124 10 1 -0.000000288 0.000003186 -0.000001664 11 1 0.000001113 -0.000001792 -0.000001730 12 6 0.000001701 -0.000001846 0.000001180 13 1 -0.000002062 -0.000002205 -0.000000242 14 1 -0.000000537 0.000000476 0.000001250 15 1 -0.000002180 0.000001891 -0.000002252 16 8 0.000019741 -0.000000775 -0.000005297 17 8 -0.000022087 0.000010023 -0.000009163 18 1 0.000004639 -0.000005555 0.000015813 19 8 -0.000009465 0.000021863 -0.000017226 20 8 0.000002787 -0.000043259 0.000025028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043259 RMS 0.000009852 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049182 RMS 0.000006846 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 --- 0.00202 0.00225 0.00326 0.00358 0.00511 Eigenvalues --- 0.00673 0.00832 0.03396 0.03695 0.03827 Eigenvalues --- 0.04005 0.04446 0.04518 0.04572 0.04580 Eigenvalues --- 0.05278 0.05951 0.06693 0.07281 0.07460 Eigenvalues --- 0.10629 0.12313 0.12449 0.13041 0.13908 Eigenvalues --- 0.14469 0.15871 0.16829 0.18005 0.18458 Eigenvalues --- 0.19239 0.20054 0.21360 0.25288 0.27188 Eigenvalues --- 0.28496 0.29816 0.30895 0.32057 0.32566 Eigenvalues --- 0.33661 0.33869 0.33905 0.34183 0.34265 Eigenvalues --- 0.34330 0.34582 0.34743 0.34880 0.35155 Eigenvalues --- 0.35240 0.43262 0.52447 0.53595 Angle between quadratic step and forces= 78.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030980 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R2 2.05823 0.00000 0.00000 -0.00001 -0.00001 2.05822 R3 2.05473 0.00000 0.00000 -0.00001 -0.00001 2.05472 R4 2.86330 -0.00001 0.00000 -0.00001 -0.00001 2.86329 R5 2.06774 0.00000 0.00000 0.00000 0.00000 2.06774 R6 2.89610 0.00001 0.00000 0.00004 0.00004 2.89614 R7 2.69039 0.00000 0.00000 -0.00003 -0.00003 2.69036 R8 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R9 2.86272 -0.00001 0.00000 -0.00002 -0.00002 2.86270 R10 2.75065 -0.00002 0.00000 -0.00008 -0.00008 2.75057 R11 2.06127 0.00000 0.00000 -0.00001 -0.00001 2.06126 R12 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R13 2.87835 0.00000 0.00000 0.00000 0.00000 2.87835 R14 2.05897 0.00000 0.00000 -0.00001 -0.00001 2.05896 R15 2.06145 0.00000 0.00000 0.00000 0.00000 2.06144 R16 2.05802 0.00000 0.00000 -0.00001 -0.00001 2.05801 R17 2.68758 0.00002 0.00000 0.00007 0.00007 2.68765 R18 1.81947 -0.00002 0.00000 -0.00004 -0.00004 1.81944 R19 2.45797 -0.00005 0.00000 -0.00008 -0.00008 2.45789 A1 1.90214 0.00000 0.00000 -0.00002 -0.00002 1.90212 A2 1.89320 0.00000 0.00000 -0.00002 -0.00002 1.89317 A3 1.92104 -0.00001 0.00000 -0.00007 -0.00007 1.92098 A4 1.89277 0.00000 0.00000 0.00000 0.00000 1.89277 A5 1.93626 0.00000 0.00000 -0.00001 -0.00001 1.93625 A6 1.91765 0.00001 0.00000 0.00011 0.00011 1.91776 A7 1.92369 0.00000 0.00000 0.00000 0.00000 1.92368 A8 2.00346 0.00000 0.00000 -0.00005 -0.00005 2.00341 A9 1.96157 0.00000 0.00000 0.00005 0.00005 1.96162 A10 1.86480 0.00000 0.00000 -0.00001 -0.00001 1.86479 A11 1.89710 0.00000 0.00000 0.00001 0.00001 1.89711 A12 1.80614 0.00000 0.00000 0.00001 0.00001 1.80615 A13 1.89468 0.00000 0.00000 -0.00002 -0.00002 1.89466 A14 2.02047 0.00001 0.00000 -0.00001 -0.00001 2.02046 A15 1.88381 0.00000 0.00000 -0.00001 -0.00001 1.88380 A16 1.93929 0.00000 0.00000 -0.00002 -0.00002 1.93928 A17 1.85774 0.00001 0.00000 0.00006 0.00006 1.85780 A18 1.86006 -0.00001 0.00000 0.00001 0.00001 1.86007 A19 1.87366 0.00000 0.00000 -0.00003 -0.00003 1.87363 A20 1.90070 0.00000 0.00000 0.00003 0.00003 1.90073 A21 1.97021 0.00000 0.00000 -0.00001 -0.00001 1.97020 A22 1.86406 0.00000 0.00000 0.00000 0.00000 1.86406 A23 1.92718 0.00000 0.00000 0.00000 0.00000 1.92718 A24 1.92430 0.00000 0.00000 0.00000 0.00000 1.92430 A25 1.94180 0.00000 0.00000 0.00000 0.00000 1.94180 A26 1.93602 0.00000 0.00000 -0.00001 -0.00001 1.93601 A27 1.93243 0.00000 0.00000 0.00000 0.00000 1.93243 A28 1.88495 0.00000 0.00000 0.00000 0.00000 1.88494 A29 1.88384 0.00000 0.00000 0.00001 0.00001 1.88385 A30 1.88262 0.00000 0.00000 0.00000 0.00000 1.88262 A31 1.88896 -0.00001 0.00000 -0.00004 -0.00004 1.88892 A32 1.76842 0.00000 0.00000 -0.00005 -0.00005 1.76837 A33 1.96126 -0.00002 0.00000 -0.00003 -0.00003 1.96124 D1 -1.11162 0.00000 0.00000 -0.00054 -0.00054 -1.11216 D2 0.99466 0.00000 0.00000 -0.00059 -0.00059 0.99408 D3 3.05255 0.00000 0.00000 -0.00058 -0.00058 3.05197 D4 3.06487 0.00000 0.00000 -0.00046 -0.00046 3.06440 D5 -1.11204 0.00000 0.00000 -0.00052 -0.00052 -1.11255 D6 0.94585 0.00000 0.00000 -0.00051 -0.00051 0.94534 D7 0.97210 0.00000 0.00000 -0.00053 -0.00053 0.97157 D8 3.07839 0.00000 0.00000 -0.00059 -0.00059 3.07780 D9 -1.14692 0.00000 0.00000 -0.00057 -0.00057 -1.14749 D10 3.08361 0.00000 0.00000 0.00018 0.00018 3.08379 D11 0.88924 0.00000 0.00000 0.00022 0.00022 0.88947 D12 -1.19263 0.00000 0.00000 0.00023 0.00023 -1.19241 D13 -1.06119 0.00000 0.00000 0.00014 0.00014 -1.06106 D14 3.02762 0.00000 0.00000 0.00018 0.00018 3.02780 D15 0.94574 0.00000 0.00000 0.00018 0.00018 0.94593 D16 0.93975 0.00000 0.00000 0.00015 0.00015 0.93990 D17 -1.25462 0.00000 0.00000 0.00019 0.00019 -1.25443 D18 2.94669 0.00000 0.00000 0.00019 0.00019 2.94688 D19 1.14775 0.00000 0.00000 -0.00045 -0.00045 1.14730 D20 -0.98640 0.00000 0.00000 -0.00048 -0.00048 -0.98687 D21 -2.96407 0.00000 0.00000 -0.00048 -0.00048 -2.96454 D22 0.83159 0.00000 0.00000 0.00004 0.00004 0.83163 D23 -1.18052 0.00000 0.00000 0.00004 0.00004 -1.18048 D24 2.95939 0.00000 0.00000 0.00002 0.00002 2.95941 D25 -1.33985 0.00000 0.00000 0.00009 0.00009 -1.33976 D26 2.93122 0.00000 0.00000 0.00008 0.00008 2.93131 D27 0.78795 0.00000 0.00000 0.00006 0.00006 0.78801 D28 2.92642 0.00000 0.00000 0.00003 0.00003 2.92645 D29 0.91432 0.00000 0.00000 0.00002 0.00002 0.91434 D30 -1.22896 0.00000 0.00000 0.00000 0.00000 -1.22896 D31 -1.29673 0.00000 0.00000 -0.00021 -0.00021 -1.29694 D32 0.73443 0.00000 0.00000 -0.00022 -0.00022 0.73421 D33 2.80551 0.00000 0.00000 -0.00020 -0.00020 2.80530 D34 1.04412 0.00000 0.00000 0.00010 0.00010 1.04422 D35 -1.05459 0.00000 0.00000 0.00011 0.00011 -1.05448 D36 3.13903 0.00000 0.00000 0.00011 0.00011 3.13914 D37 3.14150 0.00000 0.00000 0.00006 0.00006 3.14156 D38 1.04279 0.00000 0.00000 0.00007 0.00007 1.04286 D39 -1.04678 0.00000 0.00000 0.00007 0.00007 -1.04671 D40 -1.08594 0.00000 0.00000 0.00007 0.00007 -1.08588 D41 3.09853 0.00000 0.00000 0.00008 0.00008 3.09861 D42 1.00897 0.00000 0.00000 0.00008 0.00008 1.00904 D43 1.84032 0.00000 0.00000 0.00040 0.00040 1.84073 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001276 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-1.306023D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0892 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0873 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5152 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0942 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5326 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4237 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0905 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5149 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4556 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0908 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0913 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5232 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0896 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0909 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0891 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4222 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9628 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3007 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.9847 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4722 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.0676 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4478 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9394 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.8732 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.2191 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.7899 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.3898 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.8449 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.6957 -DE/DX = 0.0 ! ! A12 A(7,5,16) 103.4842 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.557 -DE/DX = 0.0 ! ! A14 A(5,7,9) 115.7642 -DE/DX = 0.0 ! ! A15 A(5,7,19) 107.9345 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.1134 -DE/DX = 0.0 ! ! A17 A(8,7,19) 106.4408 -DE/DX = 0.0 ! ! A18 A(9,7,19) 106.5736 -DE/DX = 0.0 ! ! A19 A(7,9,10) 107.3528 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.9022 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.8845 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8028 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.4192 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.2543 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.257 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.9256 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.7199 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.9994 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.9364 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8664 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.2296 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.323 -DE/DX = 0.0 ! ! A33 A(7,19,20) 112.3721 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -63.6912 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 56.99 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 174.898 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 175.6039 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -63.7149 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 54.193 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 55.6974 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 176.3786 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -65.7135 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 176.678 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 50.95 -DE/DX = 0.0 ! ! D12 D(2,5,7,19) -68.3329 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -60.802 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 173.47 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 54.1871 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 53.8439 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -71.8842 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 168.8329 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 65.7611 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -56.5163 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -169.8285 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 47.6464 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -67.6388 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 169.5605 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -76.768 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 167.9468 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 45.1461 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 167.6717 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) 52.3865 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) -70.4141 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) -74.2969 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) 42.0796 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) 160.7437 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 59.8235 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -60.4235 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) 179.853 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) 179.9944 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 59.7474 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -59.9761 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -62.22 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 177.533 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 57.8095 -DE/DX = 0.0 ! ! 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THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 3 days 1 hours 15 minutes 37.9 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 06:17:37 2017.