Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224676/Gau-81702.inp" -scrdir="/scratch/7224676/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 81707. 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-r038.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -0.14596 2.28747 0.95692 6 -0.93705 1.55518 1.14022 1 -0.7247 1.04383 2.08417 1 -1.89196 2.08107 1.23897 6 -1.00758 0.5696 -0.02166 1 -1.34118 1.0807 -0.93422 6 0.29712 -0.19203 -0.35263 1 0.04058 -0.98187 -1.06483 6 1.06628 -0.76529 0.83073 1 0.33634 -1.30053 1.45131 1 1.46473 0.05534 1.43632 6 2.19672 -1.71589 0.41685 1 2.95022 -1.20248 -0.19029 1 1.81138 -2.56208 -0.1655 1 2.70031 -2.1212 1.30166 8 -2.01814 -0.37637 0.3658 8 -2.34121 -1.19633 -0.79882 1 -3.27943 -0.9611 -0.91654 8 1.14512 0.67389 -1.19975 8 1.76258 1.63273 -0.5271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0935 estimate D2E/DX2 ! ! R2 R(2,3) 1.0944 estimate D2E/DX2 ! ! R3 R(2,4) 1.0946 estimate D2E/DX2 ! ! R4 R(2,5) 1.5252 estimate D2E/DX2 ! ! R5 R(5,6) 1.0978 estimate D2E/DX2 ! ! R6 R(5,7) 1.5466 estimate D2E/DX2 ! ! R7 R(5,16) 1.4374 estimate D2E/DX2 ! ! R8 R(7,8) 1.094 estimate D2E/DX2 ! ! R9 R(7,9) 1.5233 estimate D2E/DX2 ! ! R10 R(7,19) 1.4787 estimate D2E/DX2 ! ! R11 R(9,10) 1.0975 estimate D2E/DX2 ! ! R12 R(9,11) 1.095 estimate D2E/DX2 ! ! R13 R(9,12) 1.5339 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) 1.0958 estimate D2E/DX2 ! ! R17 R(16,17) 1.4605 estimate D2E/DX2 ! ! R18 R(17,18) 0.9744 estimate D2E/DX2 ! ! R19 R(19,20) 1.324 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.4896 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.9364 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.7859 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4186 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.3526 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.8058 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.2688 estimate D2E/DX2 ! ! A8 A(2,5,7) 116.2468 estimate D2E/DX2 ! ! A9 A(2,5,16) 104.6211 estimate D2E/DX2 ! ! A10 A(6,5,7) 107.9224 estimate D2E/DX2 ! ! A11 A(6,5,16) 108.4693 estimate D2E/DX2 ! ! A12 A(7,5,16) 109.0677 estimate D2E/DX2 ! ! A13 A(5,7,8) 107.2796 estimate D2E/DX2 ! ! A14 A(5,7,9) 116.4256 estimate D2E/DX2 ! ! A15 A(5,7,19) 108.5423 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.6348 estimate D2E/DX2 ! ! A17 A(8,7,19) 100.6212 estimate D2E/DX2 ! ! A18 A(9,7,19) 112.0762 estimate D2E/DX2 ! ! A19 A(7,9,10) 106.6771 estimate D2E/DX2 ! ! A20 A(7,9,11) 109.3497 estimate D2E/DX2 ! ! A21 A(7,9,12) 113.311 estimate D2E/DX2 ! ! A22 A(10,9,11) 107.1452 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.9079 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.2133 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.4708 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.2454 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.4898 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.9928 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.7442 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.7418 estimate D2E/DX2 ! ! A31 A(5,16,17) 108.0615 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.0085 estimate D2E/DX2 ! ! A33 A(7,19,20) 113.6083 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -66.7431 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 56.4759 estimate D2E/DX2 ! ! D3 D(1,2,5,16) 176.8112 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 173.0908 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -63.6901 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 56.6451 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 53.0004 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 176.2195 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -63.4453 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 169.4402 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 44.9183 estimate D2E/DX2 ! ! D12 D(2,5,7,19) -82.6249 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -66.1283 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 169.3498 estimate D2E/DX2 ! ! D15 D(6,5,7,19) 41.8065 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 51.5219 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -72.9999 estimate D2E/DX2 ! ! D18 D(16,5,7,19) 159.4568 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 168.7325 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 51.0486 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -66.256 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 48.3905 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -67.1638 estimate D2E/DX2 ! ! D24 D(5,7,9,12) 169.4644 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -74.4001 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 170.0456 estimate D2E/DX2 ! ! D27 D(8,7,9,12) 46.6738 estimate D2E/DX2 ! ! D28 D(19,7,9,10) 174.1764 estimate D2E/DX2 ! ! D29 D(19,7,9,11) 58.6221 estimate D2E/DX2 ! ! D30 D(19,7,9,12) -64.7497 estimate D2E/DX2 ! ! D31 D(5,7,19,20) 76.7385 estimate D2E/DX2 ! ! D32 D(8,7,19,20) -170.825 estimate D2E/DX2 ! ! D33 D(9,7,19,20) -53.2456 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 61.7548 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -58.8461 estimate D2E/DX2 ! ! D36 D(7,9,12,15) -178.4705 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -179.0099 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 60.3892 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -59.2353 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -61.1411 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 178.258 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 58.6336 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -117.452 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 -0.145959 2.287474 0.956921 2 6 0 -0.937051 1.555184 1.140219 3 1 0 -0.724698 1.043825 2.084170 4 1 0 -1.891961 2.081070 1.238965 5 6 0 -1.007578 0.569598 -0.021662 6 1 0 -1.341182 1.080696 -0.934219 7 6 0 0.297120 -0.192028 -0.352631 8 1 0 0.040581 -0.981873 -1.064832 9 6 0 1.066278 -0.765291 0.830726 10 1 0 0.336341 -1.300526 1.451314 11 1 0 1.464725 0.055342 1.436321 12 6 0 2.196719 -1.715888 0.416845 13 1 0 2.950221 -1.202479 -0.190289 14 1 0 1.811378 -2.562079 -0.165500 15 1 0 2.700310 -2.121201 1.301658 16 8 0 -2.018144 -0.376370 0.365799 17 8 0 -2.341208 -1.196325 -0.798821 18 1 0 -3.279434 -0.961100 -0.916537 19 8 0 1.145115 0.673892 -1.199745 20 8 0 1.762582 1.632728 -0.527102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093468 0.000000 3 H 1.775470 1.094361 0.000000 4 H 1.780639 1.094605 1.775599 0.000000 5 C 2.156643 1.525228 2.177026 2.157745 0.000000 6 H 2.541905 2.166046 3.080923 2.454961 1.097849 7 C 2.838869 2.608549 2.917095 3.534435 1.546561 8 H 3.848495 3.500667 3.821690 4.292298 2.143339 9 C 3.287068 3.081188 2.837537 4.125483 2.609477 10 H 3.653872 3.142195 2.649961 4.055319 2.733705 11 H 2.794019 2.847056 2.488047 3.925540 2.915897 12 C 4.669768 4.587341 4.350938 5.640042 3.960209 13 H 4.804393 4.948317 4.870737 6.022557 4.339685 14 H 5.348753 5.119631 4.949267 6.102956 4.215994 15 H 5.258945 5.174192 4.728678 6.225108 4.768648 16 O 3.309164 2.345078 2.577354 2.611006 1.437437 17 O 4.476450 3.647237 3.992870 3.885320 2.345427 18 H 4.886895 4.006081 4.421611 3.978199 2.881869 19 O 2.986926 3.253847 3.796992 4.141411 2.456185 20 O 2.504705 3.173955 3.654054 4.083588 3.009901 6 7 8 9 10 6 H 0.000000 7 C 2.154554 0.000000 8 H 2.486065 1.094028 0.000000 9 C 3.509781 1.523341 2.166126 0.000000 10 H 3.764979 2.117669 2.553430 1.097458 0.000000 11 H 3.813650 2.150545 3.059374 1.094963 1.764045 12 C 4.707759 2.553961 2.717182 1.533893 2.168792 13 H 4.917566 2.843644 3.046227 2.186972 3.088178 14 H 4.878460 2.818712 2.538025 2.185426 2.526131 15 H 5.620049 3.497671 3.737981 2.174932 2.506841 16 O 2.066728 2.431167 2.579087 3.143418 2.752455 17 O 2.490624 2.858054 2.406173 3.801602 3.499033 18 H 2.815327 3.701513 3.323390 4.687908 4.335407 19 O 2.533311 1.478687 1.994932 2.490035 3.403022 20 O 3.178653 2.346860 3.176567 2.842364 3.814744 11 12 13 14 15 11 H 0.000000 12 C 2.170807 0.000000 13 H 2.536666 1.095429 0.000000 14 H 3.088186 1.097111 1.773722 0.000000 15 H 2.506421 1.095800 1.769862 1.771193 0.000000 16 O 3.669165 4.422893 5.067183 4.441266 5.117038 17 O 4.587772 4.726581 5.326309 4.417052 5.539342 18 H 5.392230 5.686463 6.276488 5.389207 6.482558 19 O 2.726463 3.070877 2.792522 3.461947 4.060566 20 O 2.536118 3.506100 3.092301 4.210646 4.279682 16 17 18 19 20 16 O 0.000000 17 O 1.460492 0.000000 18 H 1.891335 0.974400 0.000000 19 O 3.682416 3.976544 4.725467 0.000000 20 O 4.373515 4.991840 5.683443 1.324039 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 -0.145959 2.287474 0.956921 2 6 0 -0.937051 1.555184 1.140219 3 1 0 -0.724698 1.043825 2.084170 4 1 0 -1.891961 2.081070 1.238965 5 6 0 -1.007578 0.569598 -0.021662 6 1 0 -1.341182 1.080696 -0.934219 7 6 0 0.297120 -0.192028 -0.352631 8 1 0 0.040581 -0.981873 -1.064832 9 6 0 1.066278 -0.765291 0.830726 10 1 0 0.336341 -1.300526 1.451314 11 1 0 1.464725 0.055342 1.436321 12 6 0 2.196719 -1.715888 0.416845 13 1 0 2.950221 -1.202479 -0.190289 14 1 0 1.811378 -2.562079 -0.165500 15 1 0 2.700310 -2.121201 1.301658 16 8 0 -2.018144 -0.376370 0.365799 17 8 0 -2.341208 -1.196325 -0.798821 18 1 0 -3.279434 -0.961100 -0.916537 19 8 0 1.145115 0.673892 -1.199745 20 8 0 1.762582 1.632728 -0.527102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9451728 1.1442675 0.9421716 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 502.0341334011 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 = 502.0218411259 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.68D-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) = -497.860329921 A.U. after 19 cycles NFock= 19 Conv=0.67D-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 -- -19.37246 -19.32855 -19.32514 -19.32402 -10.36190 Alpha occ. eigenvalues -- -10.35742 -10.29634 -10.29036 -10.28145 -1.29136 Alpha occ. eigenvalues -- -1.23309 -1.03626 -0.98624 -0.88709 -0.85477 Alpha occ. eigenvalues -- -0.78542 -0.72676 -0.67802 -0.63361 -0.61785 Alpha occ. eigenvalues -- -0.59908 -0.59049 -0.56928 -0.54528 -0.52626 Alpha occ. eigenvalues -- -0.51775 -0.50225 -0.48559 -0.47038 -0.46116 Alpha occ. eigenvalues -- -0.44922 -0.43562 -0.42352 -0.41355 -0.37725 Alpha occ. eigenvalues -- -0.36943 -0.35762 Alpha virt. eigenvalues -- 0.02729 0.03475 0.03606 0.04521 0.05318 Alpha virt. eigenvalues -- 0.05526 0.05840 0.06358 0.06886 0.07567 Alpha virt. eigenvalues -- 0.08196 0.08269 0.10113 0.10860 0.11232 Alpha virt. eigenvalues -- 0.11696 0.11842 0.12312 0.12813 0.13176 Alpha virt. eigenvalues -- 0.13671 0.13920 0.14621 0.14921 0.15036 Alpha virt. eigenvalues -- 0.15552 0.16445 0.16652 0.17173 0.17299 Alpha virt. eigenvalues -- 0.17859 0.18750 0.19519 0.19819 0.20574 Alpha virt. eigenvalues -- 0.21273 0.21797 0.21989 0.22615 0.22839 Alpha virt. eigenvalues -- 0.23348 0.23884 0.24483 0.24983 0.25556 Alpha virt. eigenvalues -- 0.26149 0.26319 0.26730 0.27782 0.27804 Alpha virt. eigenvalues -- 0.28632 0.29318 0.29847 0.29989 0.30338 Alpha virt. eigenvalues -- 0.30673 0.31606 0.32144 0.32553 0.33210 Alpha virt. eigenvalues -- 0.33599 0.33983 0.34469 0.34691 0.35533 Alpha virt. eigenvalues -- 0.36003 0.36937 0.37193 0.37785 0.37963 Alpha virt. eigenvalues -- 0.38227 0.39111 0.39249 0.39523 0.40221 Alpha virt. eigenvalues -- 0.40665 0.41102 0.41699 0.41812 0.42197 Alpha virt. eigenvalues -- 0.42787 0.43132 0.43470 0.43722 0.44243 Alpha virt. eigenvalues -- 0.45547 0.45906 0.46218 0.46689 0.47120 Alpha virt. eigenvalues -- 0.48288 0.48501 0.48828 0.49029 0.49630 Alpha virt. eigenvalues -- 0.50142 0.50719 0.52260 0.52680 0.52881 Alpha virt. eigenvalues -- 0.53447 0.54067 0.54171 0.54746 0.55805 Alpha virt. eigenvalues -- 0.56231 0.56655 0.57310 0.57702 0.58125 Alpha virt. eigenvalues -- 0.59369 0.59715 0.60474 0.60695 0.60945 Alpha virt. eigenvalues -- 0.61977 0.62592 0.63184 0.64215 0.65341 Alpha virt. eigenvalues -- 0.65568 0.66646 0.67241 0.68016 0.68929 Alpha virt. eigenvalues -- 0.71167 0.71515 0.72257 0.73093 0.73551 Alpha virt. eigenvalues -- 0.73902 0.74819 0.75354 0.76105 0.76368 Alpha virt. eigenvalues -- 0.77097 0.78089 0.78505 0.79189 0.80069 Alpha virt. eigenvalues -- 0.80249 0.81222 0.81443 0.82181 0.83208 Alpha virt. eigenvalues -- 0.83616 0.84162 0.84542 0.84878 0.85883 Alpha virt. eigenvalues -- 0.86808 0.87188 0.87975 0.88724 0.89144 Alpha virt. eigenvalues -- 0.89377 0.90100 0.90637 0.91061 0.91721 Alpha virt. eigenvalues -- 0.92251 0.93077 0.93899 0.94540 0.94966 Alpha virt. eigenvalues -- 0.95258 0.95765 0.96941 0.97108 0.98064 Alpha virt. eigenvalues -- 0.98186 0.99510 0.99966 1.00637 1.00990 Alpha virt. eigenvalues -- 1.01894 1.02463 1.03396 1.03922 1.04478 Alpha virt. eigenvalues -- 1.04866 1.05135 1.06242 1.06376 1.07799 Alpha virt. eigenvalues -- 1.08374 1.08816 1.09780 1.10447 1.10729 Alpha virt. eigenvalues -- 1.11666 1.12139 1.12468 1.13321 1.13777 Alpha virt. eigenvalues -- 1.14414 1.15804 1.16641 1.17844 1.18072 Alpha virt. eigenvalues -- 1.18778 1.19802 1.20474 1.20962 1.22127 Alpha virt. eigenvalues -- 1.22252 1.22576 1.24188 1.24799 1.25449 Alpha virt. eigenvalues -- 1.25705 1.26984 1.27648 1.28158 1.29869 Alpha virt. eigenvalues -- 1.31189 1.31405 1.31889 1.33261 1.34032 Alpha virt. eigenvalues -- 1.34594 1.35041 1.36163 1.36837 1.37951 Alpha virt. eigenvalues -- 1.39324 1.39778 1.40391 1.42002 1.43187 Alpha virt. eigenvalues -- 1.44162 1.44956 1.46032 1.46574 1.46858 Alpha virt. eigenvalues -- 1.47908 1.47989 1.48679 1.49493 1.49933 Alpha virt. eigenvalues -- 1.50212 1.51759 1.52489 1.52716 1.53983 Alpha virt. eigenvalues -- 1.54221 1.54340 1.56258 1.56405 1.57002 Alpha virt. eigenvalues -- 1.57631 1.58451 1.60029 1.60347 1.60819 Alpha virt. eigenvalues -- 1.61555 1.62045 1.62387 1.63288 1.64337 Alpha virt. eigenvalues -- 1.65675 1.66060 1.66424 1.67839 1.68460 Alpha virt. eigenvalues -- 1.69064 1.69921 1.70463 1.71941 1.72971 Alpha virt. eigenvalues -- 1.73762 1.74065 1.75219 1.75402 1.75862 Alpha virt. eigenvalues -- 1.78075 1.78515 1.79552 1.80736 1.80850 Alpha virt. eigenvalues -- 1.81066 1.82488 1.83586 1.83959 1.84839 Alpha virt. eigenvalues -- 1.85352 1.86941 1.87366 1.88525 1.89562 Alpha virt. eigenvalues -- 1.89884 1.91756 1.92716 1.93678 1.94471 Alpha virt. eigenvalues -- 1.94583 1.95645 1.96578 1.98328 1.98908 Alpha virt. eigenvalues -- 1.99716 2.00625 2.02687 2.04357 2.05209 Alpha virt. eigenvalues -- 2.05851 2.07050 2.07842 2.09524 2.10500 Alpha virt. eigenvalues -- 2.11086 2.12056 2.12324 2.12971 2.14050 Alpha virt. eigenvalues -- 2.15840 2.16773 2.18096 2.19679 2.19824 Alpha virt. eigenvalues -- 2.20718 2.21998 2.22900 2.23297 2.24964 Alpha virt. eigenvalues -- 2.25565 2.27287 2.27379 2.28743 2.29307 Alpha virt. eigenvalues -- 2.31124 2.31783 2.32178 2.32715 2.35003 Alpha virt. eigenvalues -- 2.35961 2.37678 2.38208 2.38747 2.40645 Alpha virt. eigenvalues -- 2.42274 2.42853 2.45230 2.46368 2.47290 Alpha virt. eigenvalues -- 2.49176 2.50660 2.51735 2.52906 2.54273 Alpha virt. eigenvalues -- 2.57404 2.58102 2.58761 2.60429 2.63393 Alpha virt. eigenvalues -- 2.65707 2.67491 2.68692 2.69740 2.72017 Alpha virt. eigenvalues -- 2.73379 2.75947 2.76487 2.78997 2.79828 Alpha virt. eigenvalues -- 2.80412 2.81157 2.82935 2.85833 2.89787 Alpha virt. eigenvalues -- 2.92217 2.94661 2.95487 2.98157 2.98682 Alpha virt. eigenvalues -- 3.01778 3.03000 3.04249 3.08585 3.10541 Alpha virt. eigenvalues -- 3.12087 3.15692 3.16386 3.17040 3.19553 Alpha virt. eigenvalues -- 3.20939 3.22109 3.24607 3.26121 3.27594 Alpha virt. eigenvalues -- 3.29147 3.30284 3.31729 3.32995 3.35210 Alpha virt. eigenvalues -- 3.36044 3.38903 3.39704 3.41626 3.43762 Alpha virt. eigenvalues -- 3.44066 3.46550 3.47158 3.48056 3.49650 Alpha virt. eigenvalues -- 3.50493 3.51556 3.52994 3.53657 3.54995 Alpha virt. eigenvalues -- 3.55590 3.57304 3.59645 3.60400 3.61346 Alpha virt. eigenvalues -- 3.63178 3.64038 3.65050 3.66934 3.67492 Alpha virt. eigenvalues -- 3.69132 3.69641 3.71314 3.71952 3.72645 Alpha virt. eigenvalues -- 3.73834 3.74579 3.75502 3.77232 3.78615 Alpha virt. eigenvalues -- 3.79472 3.81313 3.82545 3.83155 3.83412 Alpha virt. eigenvalues -- 3.86561 3.88256 3.90009 3.91365 3.93283 Alpha virt. eigenvalues -- 3.94228 3.95792 3.96399 3.98932 3.99533 Alpha virt. eigenvalues -- 4.01308 4.02574 4.03131 4.03289 4.05660 Alpha virt. eigenvalues -- 4.07231 4.07735 4.09136 4.09226 4.11146 Alpha virt. eigenvalues -- 4.11563 4.14055 4.14806 4.17270 4.18018 Alpha virt. eigenvalues -- 4.19643 4.20205 4.22092 4.23573 4.24852 Alpha virt. eigenvalues -- 4.27078 4.29259 4.29859 4.31097 4.33470 Alpha virt. eigenvalues -- 4.34571 4.37369 4.38384 4.38613 4.40030 Alpha virt. eigenvalues -- 4.43399 4.44591 4.45414 4.46191 4.49540 Alpha virt. eigenvalues -- 4.50124 4.51521 4.53247 4.54620 4.56933 Alpha virt. eigenvalues -- 4.57209 4.59390 4.60108 4.60995 4.62178 Alpha virt. eigenvalues -- 4.62596 4.63810 4.64741 4.67368 4.68729 Alpha virt. eigenvalues -- 4.70258 4.72555 4.75177 4.76446 4.77239 Alpha virt. eigenvalues -- 4.79692 4.80826 4.83102 4.86003 4.86643 Alpha virt. eigenvalues -- 4.90282 4.91082 4.92511 4.94564 4.95879 Alpha virt. eigenvalues -- 4.97510 4.99284 4.99634 5.01522 5.02493 Alpha virt. eigenvalues -- 5.03784 5.07351 5.08216 5.09485 5.11237 Alpha virt. eigenvalues -- 5.12331 5.14054 5.14819 5.16206 5.18093 Alpha virt. eigenvalues -- 5.19333 5.20675 5.23468 5.24485 5.25723 Alpha virt. eigenvalues -- 5.27746 5.28490 5.30354 5.32369 5.35721 Alpha virt. eigenvalues -- 5.39614 5.40485 5.42701 5.44065 5.46192 Alpha virt. eigenvalues -- 5.47411 5.51747 5.53165 5.55115 5.57138 Alpha virt. eigenvalues -- 5.59158 5.62191 5.68254 5.71020 5.71624 Alpha virt. eigenvalues -- 5.73988 5.75567 5.78458 5.82680 5.85236 Alpha virt. eigenvalues -- 5.89620 5.93138 5.94190 5.96262 5.96852 Alpha virt. eigenvalues -- 5.97833 6.00678 6.01981 6.06323 6.08058 Alpha virt. eigenvalues -- 6.13144 6.21309 6.26077 6.27098 6.29280 Alpha virt. eigenvalues -- 6.31497 6.34115 6.38434 6.38926 6.42191 Alpha virt. eigenvalues -- 6.45441 6.49330 6.50729 6.51180 6.54424 Alpha virt. eigenvalues -- 6.56101 6.57190 6.61176 6.63615 6.64418 Alpha virt. eigenvalues -- 6.66254 6.66948 6.70577 6.71538 6.74386 Alpha virt. eigenvalues -- 6.79382 6.80369 6.84272 6.84777 6.86002 Alpha virt. eigenvalues -- 6.91128 6.92664 6.94228 6.96394 6.98244 Alpha virt. eigenvalues -- 7.00363 7.06658 7.07539 7.11589 7.15696 Alpha virt. eigenvalues -- 7.17672 7.19691 7.21955 7.24616 7.29641 Alpha virt. eigenvalues -- 7.38726 7.44206 7.46701 7.53202 7.64995 Alpha virt. eigenvalues -- 7.78560 7.81092 7.92910 8.12959 8.30599 Alpha virt. eigenvalues -- 8.32503 13.43102 14.69791 15.24883 15.42384 Alpha virt. eigenvalues -- 17.24304 17.35183 17.68786 18.17209 18.88697 Beta occ. eigenvalues -- -19.36365 -19.32850 -19.32402 -19.30824 -10.36161 Beta occ. eigenvalues -- -10.35775 -10.29619 -10.29032 -10.28146 -1.26270 Beta occ. eigenvalues -- -1.23294 -1.03550 -0.95771 -0.87692 -0.85398 Beta occ. eigenvalues -- -0.77944 -0.72560 -0.67226 -0.62869 -0.61269 Beta occ. eigenvalues -- -0.59198 -0.56951 -0.56083 -0.52578 -0.52503 Beta occ. eigenvalues -- -0.50144 -0.48685 -0.48012 -0.46929 -0.45495 Beta occ. eigenvalues -- -0.44714 -0.43466 -0.42192 -0.40474 -0.36802 Beta occ. eigenvalues -- -0.34931 Beta virt. eigenvalues -- -0.03682 0.02736 0.03492 0.03627 0.04529 Beta virt. eigenvalues -- 0.05349 0.05529 0.05853 0.06405 0.06907 Beta virt. eigenvalues -- 0.07580 0.08220 0.08314 0.10142 0.10866 Beta virt. eigenvalues -- 0.11352 0.11717 0.11901 0.12350 0.12839 Beta virt. eigenvalues -- 0.13176 0.13694 0.14152 0.14657 0.14928 Beta virt. eigenvalues -- 0.15170 0.15578 0.16464 0.16709 0.17283 Beta virt. eigenvalues -- 0.17341 0.18006 0.18764 0.19553 0.19900 Beta virt. eigenvalues -- 0.20675 0.21411 0.22032 0.22309 0.22805 Beta virt. eigenvalues -- 0.22944 0.23391 0.23989 0.24653 0.25114 Beta virt. eigenvalues -- 0.25699 0.26184 0.26448 0.26823 0.27815 Beta virt. eigenvalues -- 0.28046 0.28662 0.29360 0.29849 0.30073 Beta virt. eigenvalues -- 0.30369 0.30745 0.31645 0.32201 0.32574 Beta virt. eigenvalues -- 0.33318 0.33681 0.34002 0.34540 0.34717 Beta virt. eigenvalues -- 0.35553 0.36049 0.36959 0.37222 0.37805 Beta virt. eigenvalues -- 0.37991 0.38237 0.39166 0.39261 0.39552 Beta virt. eigenvalues -- 0.40268 0.40672 0.41099 0.41728 0.41839 Beta virt. eigenvalues -- 0.42207 0.42812 0.43165 0.43483 0.43759 Beta virt. eigenvalues -- 0.44273 0.45543 0.45950 0.46252 0.46742 Beta virt. eigenvalues -- 0.47130 0.48309 0.48555 0.48852 0.49065 Beta virt. eigenvalues -- 0.49684 0.50145 0.50771 0.52288 0.52771 Beta virt. eigenvalues -- 0.52883 0.53454 0.54068 0.54180 0.54771 Beta virt. eigenvalues -- 0.55832 0.56285 0.56700 0.57419 0.57739 Beta virt. eigenvalues -- 0.58192 0.59396 0.59758 0.60530 0.60786 Beta virt. eigenvalues -- 0.60979 0.62050 0.62602 0.63240 0.64273 Beta virt. eigenvalues -- 0.65361 0.65572 0.66673 0.67258 0.68139 Beta virt. eigenvalues -- 0.68979 0.71212 0.71535 0.72375 0.73128 Beta virt. eigenvalues -- 0.73696 0.74030 0.74844 0.75432 0.76140 Beta virt. eigenvalues -- 0.76502 0.77152 0.78141 0.78571 0.79221 Beta virt. eigenvalues -- 0.80275 0.80346 0.81272 0.81494 0.82291 Beta virt. eigenvalues -- 0.83278 0.83947 0.84271 0.84565 0.84999 Beta virt. eigenvalues -- 0.85980 0.86823 0.87312 0.88020 0.88746 Beta virt. eigenvalues -- 0.89163 0.89464 0.90187 0.90794 0.91105 Beta virt. eigenvalues -- 0.91728 0.92328 0.93105 0.93963 0.94594 Beta virt. eigenvalues -- 0.94999 0.95306 0.95856 0.96994 0.97133 Beta virt. eigenvalues -- 0.98135 0.98284 0.99555 1.00042 1.00729 Beta virt. eigenvalues -- 1.01061 1.01958 1.02515 1.03510 1.04050 Beta virt. eigenvalues -- 1.04572 1.04916 1.05258 1.06395 1.06525 Beta virt. eigenvalues -- 1.07824 1.08438 1.08860 1.09813 1.10481 Beta virt. eigenvalues -- 1.10775 1.11716 1.12193 1.12495 1.13373 Beta virt. eigenvalues -- 1.13868 1.14449 1.15828 1.16699 1.17884 Beta virt. eigenvalues -- 1.18214 1.18810 1.19880 1.20486 1.20994 Beta virt. eigenvalues -- 1.22141 1.22262 1.22706 1.24236 1.24836 Beta virt. eigenvalues -- 1.25481 1.25729 1.27024 1.27689 1.28200 Beta virt. eigenvalues -- 1.29989 1.31211 1.31459 1.31929 1.33321 Beta virt. eigenvalues -- 1.34073 1.34639 1.35116 1.36209 1.36899 Beta virt. eigenvalues -- 1.37996 1.39390 1.39833 1.40445 1.42119 Beta virt. eigenvalues -- 1.43331 1.44179 1.45010 1.46162 1.46668 Beta virt. eigenvalues -- 1.47077 1.47956 1.48185 1.48789 1.49575 Beta virt. eigenvalues -- 1.50161 1.50365 1.51791 1.52522 1.52889 Beta virt. eigenvalues -- 1.54028 1.54294 1.54527 1.56285 1.56489 Beta virt. eigenvalues -- 1.57041 1.57676 1.58498 1.60073 1.60384 Beta virt. eigenvalues -- 1.60878 1.61635 1.62097 1.62430 1.63322 Beta virt. eigenvalues -- 1.64442 1.65714 1.66100 1.66482 1.67918 Beta virt. eigenvalues -- 1.68496 1.69111 1.69976 1.70601 1.72000 Beta virt. eigenvalues -- 1.73104 1.73776 1.74129 1.75262 1.75446 Beta virt. eigenvalues -- 1.75962 1.78213 1.78634 1.79872 1.80833 Beta virt. eigenvalues -- 1.80929 1.81186 1.82561 1.83696 1.84021 Beta virt. eigenvalues -- 1.84910 1.85399 1.87026 1.87424 1.88624 Beta virt. eigenvalues -- 1.89648 1.89947 1.91881 1.92973 1.93727 Beta virt. eigenvalues -- 1.94540 1.94787 1.95770 1.96660 1.98611 Beta virt. eigenvalues -- 1.99030 1.99851 2.00722 2.02835 2.04460 Beta virt. eigenvalues -- 2.05325 2.06001 2.07354 2.08201 2.09897 Beta virt. eigenvalues -- 2.11060 2.11213 2.12198 2.12434 2.13192 Beta virt. eigenvalues -- 2.14140 2.16070 2.17056 2.18235 2.19940 Beta virt. eigenvalues -- 2.20032 2.20876 2.22549 2.23157 2.23578 Beta virt. eigenvalues -- 2.25108 2.26460 2.27574 2.27799 2.29119 Beta virt. eigenvalues -- 2.29532 2.31356 2.32149 2.32521 2.33182 Beta virt. eigenvalues -- 2.35204 2.36294 2.38063 2.38545 2.38923 Beta virt. eigenvalues -- 2.41137 2.42453 2.43143 2.45610 2.46601 Beta virt. eigenvalues -- 2.47725 2.49285 2.50884 2.52071 2.53104 Beta virt. eigenvalues -- 2.54512 2.57638 2.58330 2.59004 2.60772 Beta virt. eigenvalues -- 2.63576 2.65998 2.67856 2.69150 2.69890 Beta virt. eigenvalues -- 2.72337 2.73516 2.76156 2.76711 2.79191 Beta virt. eigenvalues -- 2.80110 2.80707 2.81301 2.83036 2.85987 Beta virt. eigenvalues -- 2.89907 2.92410 2.94946 2.95799 2.98496 Beta virt. eigenvalues -- 2.98902 3.02010 3.03317 3.04506 3.08961 Beta virt. eigenvalues -- 3.10656 3.12337 3.15868 3.16557 3.17204 Beta virt. eigenvalues -- 3.19680 3.20991 3.22194 3.24710 3.26874 Beta virt. eigenvalues -- 3.27698 3.29233 3.31120 3.32048 3.33105 Beta virt. eigenvalues -- 3.35367 3.36248 3.39244 3.39908 3.41734 Beta virt. eigenvalues -- 3.43842 3.44097 3.46671 3.47189 3.48089 Beta virt. eigenvalues -- 3.49843 3.50567 3.51611 3.53027 3.53733 Beta virt. eigenvalues -- 3.55075 3.55701 3.57340 3.59894 3.60450 Beta virt. eigenvalues -- 3.61414 3.63218 3.64171 3.65141 3.66978 Beta virt. eigenvalues -- 3.67555 3.69184 3.69742 3.71375 3.72047 Beta virt. eigenvalues -- 3.72695 3.73891 3.74623 3.75548 3.77268 Beta virt. eigenvalues -- 3.78655 3.79520 3.81363 3.82587 3.83243 Beta virt. eigenvalues -- 3.83488 3.86634 3.88291 3.90040 3.91430 Beta virt. eigenvalues -- 3.93329 3.94262 3.95871 3.96434 3.99016 Beta virt. eigenvalues -- 3.99579 4.01352 4.02607 4.03207 4.03331 Beta virt. eigenvalues -- 4.05734 4.07263 4.07831 4.09186 4.09278 Beta virt. eigenvalues -- 4.11224 4.11628 4.14134 4.14894 4.17307 Beta virt. eigenvalues -- 4.18066 4.19743 4.20264 4.22233 4.23631 Beta virt. eigenvalues -- 4.24928 4.27115 4.29348 4.29931 4.31223 Beta virt. eigenvalues -- 4.33569 4.34787 4.37518 4.38688 4.38992 Beta virt. eigenvalues -- 4.40113 4.43467 4.44850 4.45487 4.46687 Beta virt. eigenvalues -- 4.49775 4.50277 4.51588 4.53927 4.55193 Beta virt. eigenvalues -- 4.57379 4.57443 4.59530 4.60192 4.61267 Beta virt. eigenvalues -- 4.62317 4.62897 4.64188 4.65921 4.67587 Beta virt. eigenvalues -- 4.69172 4.70534 4.72846 4.75304 4.76955 Beta virt. eigenvalues -- 4.77435 4.79793 4.80906 4.83204 4.86300 Beta virt. eigenvalues -- 4.86699 4.90759 4.91239 4.92636 4.94720 Beta virt. eigenvalues -- 4.96089 4.97581 4.99353 4.99745 5.01599 Beta virt. eigenvalues -- 5.02711 5.03841 5.07390 5.08300 5.09523 Beta virt. eigenvalues -- 5.11334 5.12456 5.14112 5.14846 5.16299 Beta virt. eigenvalues -- 5.18115 5.19358 5.20702 5.23553 5.24531 Beta virt. eigenvalues -- 5.25774 5.27862 5.28558 5.30386 5.32565 Beta virt. eigenvalues -- 5.35794 5.39696 5.40511 5.42752 5.44108 Beta virt. eigenvalues -- 5.46306 5.47459 5.51794 5.53223 5.55212 Beta virt. eigenvalues -- 5.57180 5.59244 5.62289 5.68445 5.71113 Beta virt. eigenvalues -- 5.71684 5.74047 5.75692 5.79383 5.82789 Beta virt. eigenvalues -- 5.85461 5.89848 5.93211 5.94392 5.97049 Beta virt. eigenvalues -- 5.97369 5.98459 6.01255 6.02575 6.06771 Beta virt. eigenvalues -- 6.08949 6.13230 6.22495 6.26397 6.27732 Beta virt. eigenvalues -- 6.31124 6.33180 6.36038 6.39068 6.41319 Beta virt. eigenvalues -- 6.42618 6.45709 6.49774 6.51217 6.53170 Beta virt. eigenvalues -- 6.54592 6.57192 6.58154 6.62010 6.64595 Beta virt. eigenvalues -- 6.65956 6.67154 6.67640 6.70984 6.72783 Beta virt. eigenvalues -- 6.74705 6.79721 6.84061 6.84963 6.87589 Beta virt. eigenvalues -- 6.89771 6.92103 6.92907 6.96284 6.97786 Beta virt. eigenvalues -- 6.99221 7.02495 7.06854 7.07907 7.14971 Beta virt. eigenvalues -- 7.17643 7.18314 7.20261 7.22490 7.26706 Beta virt. eigenvalues -- 7.30686 7.40055 7.44465 7.49618 7.53258 Beta virt. eigenvalues -- 7.65050 7.79053 7.81666 7.94199 8.12971 Beta virt. eigenvalues -- 8.30926 8.33186 13.45891 14.69852 15.24932 Beta virt. eigenvalues -- 15.43695 17.24314 17.35194 17.68798 18.17229 Beta virt. eigenvalues -- 18.88718 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.316643 0.353846 -0.002475 -0.008880 0.028251 0.003332 2 C 0.353846 6.245933 0.349848 0.517340 -0.233742 -0.167533 3 H -0.002475 0.349848 0.434753 -0.017527 -0.004757 -0.008993 4 H -0.008880 0.517340 -0.017527 0.468276 -0.076978 -0.034614 5 C 0.028251 -0.233742 -0.004757 -0.076978 5.830103 0.445681 6 H 0.003332 -0.167533 -0.008993 -0.034614 0.445681 0.597508 7 C -0.005066 0.019480 -0.029088 -0.019208 -0.249715 -0.072499 8 H 0.000433 0.036364 0.001013 0.001849 -0.152214 -0.067329 9 C 0.001591 -0.076730 0.007158 0.001033 0.076470 0.014002 10 H 0.001593 -0.001428 -0.000006 -0.002842 -0.028745 0.004695 11 H 0.000406 -0.036196 -0.023053 0.000020 -0.042162 -0.000858 12 C -0.001386 -0.006367 0.000972 0.000508 -0.000550 0.000419 13 H -0.000029 0.000069 -0.000105 0.000061 0.003085 0.000165 14 H -0.000149 -0.000321 0.000238 0.000137 0.006217 0.000056 15 H 0.000188 0.000452 -0.000163 -0.000079 -0.002537 -0.000046 16 O -0.006094 0.029384 0.020998 0.002492 -0.066361 -0.099043 17 O -0.000986 -0.005497 -0.001873 0.001427 -0.120795 0.005104 18 H 0.000468 -0.002235 -0.001625 -0.000113 0.001083 0.005025 19 O 0.002161 0.025211 0.006465 0.000896 0.140337 -0.014948 20 O -0.006626 -0.011093 -0.006289 0.003884 0.051286 0.009110 7 8 9 10 11 12 1 H -0.005066 0.000433 0.001591 0.001593 0.000406 -0.001386 2 C 0.019480 0.036364 -0.076730 -0.001428 -0.036196 -0.006367 3 H -0.029088 0.001013 0.007158 -0.000006 -0.023053 0.000972 4 H -0.019208 0.001849 0.001033 -0.002842 0.000020 0.000508 5 C -0.249715 -0.152214 0.076470 -0.028745 -0.042162 -0.000550 6 H -0.072499 -0.067329 0.014002 0.004695 -0.000858 0.000419 7 C 6.472577 0.234931 -0.280402 -0.041423 -0.091726 0.041240 8 H 0.234931 0.743245 -0.126041 -0.011310 0.009436 -0.024656 9 C -0.280402 -0.126041 5.994263 0.346490 0.463246 -0.083603 10 H -0.041423 -0.011310 0.346490 0.462007 -0.017617 -0.083502 11 H -0.091726 0.009436 0.463246 -0.017617 0.577282 -0.090567 12 C 0.041240 -0.024656 -0.083603 -0.083502 -0.090567 6.152552 13 H -0.051903 -0.011491 0.025965 0.007111 0.001752 0.377108 14 H -0.008510 -0.013446 0.007524 -0.012229 -0.009318 0.408373 15 H 0.017706 0.005459 -0.059466 -0.005657 -0.008575 0.439197 16 O -0.000740 -0.001371 0.030282 -0.005004 0.008680 0.006485 17 O 0.049506 -0.050396 0.013913 0.002895 -0.002480 0.001135 18 H 0.014974 0.007434 -0.004140 0.000505 -0.000195 -0.000253 19 O -0.424701 0.056165 0.023572 0.003721 0.002682 -0.003024 20 O -0.122626 -0.018012 -0.015067 0.009284 0.023102 -0.010506 13 14 15 16 17 18 1 H -0.000029 -0.000149 0.000188 -0.006094 -0.000986 0.000468 2 C 0.000069 -0.000321 0.000452 0.029384 -0.005497 -0.002235 3 H -0.000105 0.000238 -0.000163 0.020998 -0.001873 -0.001625 4 H 0.000061 0.000137 -0.000079 0.002492 0.001427 -0.000113 5 C 0.003085 0.006217 -0.002537 -0.066361 -0.120795 0.001083 6 H 0.000165 0.000056 -0.000046 -0.099043 0.005104 0.005025 7 C -0.051903 -0.008510 0.017706 -0.000740 0.049506 0.014974 8 H -0.011491 -0.013446 0.005459 -0.001371 -0.050396 0.007434 9 C 0.025965 0.007524 -0.059466 0.030282 0.013913 -0.004140 10 H 0.007111 -0.012229 -0.005657 -0.005004 0.002895 0.000505 11 H 0.001752 -0.009318 -0.008575 0.008680 -0.002480 -0.000195 12 C 0.377108 0.408373 0.439197 0.006485 0.001135 -0.000253 13 H 0.350008 0.008659 -0.007463 -0.000014 0.000103 0.000028 14 H 0.008659 0.350636 -0.004245 0.001311 0.002262 -0.000488 15 H -0.007463 -0.004245 0.372388 0.000271 -0.000104 0.000030 16 O -0.000014 0.001311 0.000271 8.705266 -0.127727 0.004714 17 O 0.000103 0.002262 -0.000104 -0.127727 8.374501 0.167711 18 H 0.000028 -0.000488 0.000030 0.004714 0.167711 0.637563 19 O 0.012710 -0.006120 -0.000809 -0.000485 0.001232 -0.001188 20 O 0.014831 -0.000559 -0.000240 -0.002025 -0.000853 0.000093 19 20 1 H 0.002161 -0.006626 2 C 0.025211 -0.011093 3 H 0.006465 -0.006289 4 H 0.000896 0.003884 5 C 0.140337 0.051286 6 H -0.014948 0.009110 7 C -0.424701 -0.122626 8 H 0.056165 -0.018012 9 C 0.023572 -0.015067 10 H 0.003721 0.009284 11 H 0.002682 0.023102 12 C -0.003024 -0.010506 13 H 0.012710 0.014831 14 H -0.006120 -0.000559 15 H -0.000809 -0.000240 16 O -0.000485 -0.002025 17 O 0.001232 -0.000853 18 H -0.001188 0.000093 19 O 8.756445 -0.245891 20 O -0.245891 8.698020 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000910 0.000894 0.001735 -0.003003 -0.003997 0.001178 2 C 0.000894 0.005109 0.001279 -0.007807 -0.017803 0.003880 3 H 0.001735 0.001279 0.003159 -0.004271 -0.006975 0.001139 4 H -0.003003 -0.007807 -0.004271 0.009516 0.005125 -0.002232 5 C -0.003997 -0.017803 -0.006975 0.005125 0.004141 -0.004209 6 H 0.001178 0.003880 0.001139 -0.002232 -0.004209 0.005250 7 C 0.002015 0.012600 0.003628 0.002528 0.022043 -0.002245 8 H -0.000408 -0.003865 -0.000824 0.000478 0.002961 -0.004513 9 C -0.000223 0.001369 -0.001087 0.000664 0.013060 -0.000376 10 H 0.001575 0.009385 0.003992 -0.001234 -0.007715 0.001615 11 H -0.000987 -0.003468 -0.002615 0.001498 0.017106 -0.001023 12 C -0.000287 -0.001647 -0.000407 0.000150 0.001329 -0.000240 13 H 0.000095 0.000557 0.000077 0.000044 0.000691 0.000001 14 H -0.000028 -0.000173 -0.000049 -0.000011 -0.000351 0.000034 15 H -0.000019 -0.000172 0.000021 -0.000011 0.000102 -0.000003 16 O 0.000184 0.003765 0.000865 0.000590 0.002540 0.000772 17 O -0.000107 -0.000681 -0.000208 0.000266 0.000758 -0.001100 18 H 0.000008 -0.000004 0.000004 -0.000017 -0.000507 0.000070 19 O 0.000305 0.004236 0.000736 -0.001894 -0.029772 0.006458 20 O -0.002013 -0.007790 -0.001520 0.002033 0.006480 -0.003971 7 8 9 10 11 12 1 H 0.002015 -0.000408 -0.000223 0.001575 -0.000987 -0.000287 2 C 0.012600 -0.003865 0.001369 0.009385 -0.003468 -0.001647 3 H 0.003628 -0.000824 -0.001087 0.003992 -0.002615 -0.000407 4 H 0.002528 0.000478 0.000664 -0.001234 0.001498 0.000150 5 C 0.022043 0.002961 0.013060 -0.007715 0.017106 0.001329 6 H -0.002245 -0.004513 -0.000376 0.001615 -0.001023 -0.000240 7 C -0.077116 -0.010067 0.018551 0.002677 0.000435 -0.008132 8 H -0.010067 0.010567 -0.000062 -0.011764 0.005476 0.006556 9 C 0.018551 -0.000062 0.007584 -0.015852 -0.002466 -0.001583 10 H 0.002677 -0.011764 -0.015852 0.073219 -0.032852 -0.022351 11 H 0.000435 0.005476 -0.002466 -0.032852 0.013642 0.011977 12 C -0.008132 0.006556 -0.001583 -0.022351 0.011977 0.011413 13 H 0.004865 -0.000929 0.002138 0.005363 -0.004275 -0.006922 14 H -0.001217 -0.000375 0.000233 -0.003088 0.001925 0.002047 15 H -0.000819 0.000599 -0.001359 -0.006045 0.001065 0.005246 16 O -0.004932 -0.001018 -0.002258 0.001963 -0.001522 -0.000453 17 O -0.000444 0.001500 0.000461 -0.000945 0.000464 0.000222 18 H 0.000391 -0.000086 -0.000035 -0.000048 0.000010 0.000028 19 O 0.013559 0.011196 -0.008424 -0.003525 0.003923 0.003652 20 O 0.024771 -0.000910 -0.007532 0.003834 -0.012592 -0.002049 13 14 15 16 17 18 1 H 0.000095 -0.000028 -0.000019 0.000184 -0.000107 0.000008 2 C 0.000557 -0.000173 -0.000172 0.003765 -0.000681 -0.000004 3 H 0.000077 -0.000049 0.000021 0.000865 -0.000208 0.000004 4 H 0.000044 -0.000011 -0.000011 0.000590 0.000266 -0.000017 5 C 0.000691 -0.000351 0.000102 0.002540 0.000758 -0.000507 6 H 0.000001 0.000034 -0.000003 0.000772 -0.001100 0.000070 7 C 0.004865 -0.001217 -0.000819 -0.004932 -0.000444 0.000391 8 H -0.000929 -0.000375 0.000599 -0.001018 0.001500 -0.000086 9 C 0.002138 0.000233 -0.001359 -0.002258 0.000461 -0.000035 10 H 0.005363 -0.003088 -0.006045 0.001963 -0.000945 -0.000048 11 H -0.004275 0.001925 0.001065 -0.001522 0.000464 0.000010 12 C -0.006922 0.002047 0.005246 -0.000453 0.000222 0.000028 13 H 0.005361 -0.001502 -0.002400 -0.000011 0.000007 -0.000007 14 H -0.001502 0.000996 0.001244 0.000047 -0.000020 0.000001 15 H -0.002400 0.001244 0.001922 -0.000034 0.000001 0.000006 16 O -0.000011 0.000047 -0.000034 -0.000513 -0.000106 0.000044 17 O 0.000007 -0.000020 0.000001 -0.000106 0.000405 0.000024 18 H -0.000007 0.000001 0.000006 0.000044 0.000024 -0.000015 19 O -0.006045 0.000369 0.000609 0.001815 -0.000915 0.000060 20 O 0.003374 -0.000185 -0.000718 0.000124 0.000236 -0.000014 19 20 1 H 0.000305 -0.002013 2 C 0.004236 -0.007790 3 H 0.000736 -0.001520 4 H -0.001894 0.002033 5 C -0.029772 0.006480 6 H 0.006458 -0.003971 7 C 0.013559 0.024771 8 H 0.011196 -0.000910 9 C -0.008424 -0.007532 10 H -0.003525 0.003834 11 H 0.003923 -0.012592 12 C 0.003652 -0.002049 13 H -0.006045 0.003374 14 H 0.000369 -0.000185 15 H 0.000609 -0.000718 16 O 0.001815 0.000124 17 O -0.000915 0.000236 18 H 0.000060 -0.000014 19 O 0.451575 -0.158491 20 O -0.158491 0.861167 Mulliken charges and spin densities: 1 2 1 H 0.322779 -0.003993 2 C -1.036785 -0.000337 3 H 0.274508 -0.001319 4 H 0.162316 0.002413 5 C 0.396042 0.005009 6 H 0.380767 0.000487 7 C 0.547193 0.003092 8 H 0.379937 0.004512 9 C -0.360063 0.002801 10 H 0.371465 -0.001795 11 H 0.236139 -0.004279 12 C -1.123576 -0.001451 13 H 0.269350 0.000481 14 H 0.269973 -0.000101 15 H 0.253694 -0.000766 16 O -0.501017 0.001859 17 O -0.309079 -0.000184 18 H 0.170609 -0.000088 19 O -0.334431 0.289427 20 O -0.369821 0.704232 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.277182 -0.003236 5 C 0.776809 0.005496 7 C 0.927130 0.007604 9 C 0.247541 -0.003273 12 C -0.330559 -0.001837 16 O -0.501017 0.001859 17 O -0.138470 -0.000272 19 O -0.334431 0.289427 20 O -0.369821 0.704232 Electronic spatial extent (au): = 1371.6995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0113 Y= -0.5361 Z= 0.5618 Tot= 2.1560 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.1761 YY= -56.7127 ZZ= -55.0774 XY= -5.1668 XZ= 5.2972 YZ= 1.9098 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1459 YY= -2.3906 ZZ= -0.7553 XY= -5.1668 XZ= 5.2972 YZ= 1.9098 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.5264 YYY= 2.6035 ZZZ= -4.6341 XYY= -6.8568 XXY= -7.5958 XXZ= -11.8180 XZZ= -5.6013 YZZ= -1.1767 YYZ= 0.2767 XYZ= 0.0200 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -772.4116 YYYY= -532.2834 ZZZZ= -273.1348 XXXY= 42.6203 XXXZ= 52.4097 YYYX= 12.4557 YYYZ= 2.1475 ZZZX= 5.2571 ZZZY= -1.2070 XXYY= -246.5149 XXZZ= -190.0299 YYZZ= -132.3201 XXYZ= 12.3624 YYXZ= 5.1027 ZZXY= 5.6561 N-N= 5.020218411259D+02 E-N=-2.170847595679D+03 KE= 4.946836441672D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00028 1.26003 0.44961 0.42030 2 C(13) 0.00243 2.72862 0.97364 0.91017 3 H(1) -0.00004 -0.17337 -0.06186 -0.05783 4 H(1) 0.00051 2.26986 0.80994 0.75714 5 C(13) 0.01091 12.26048 4.37484 4.08966 6 H(1) -0.00024 -1.09153 -0.38949 -0.36410 7 C(13) -0.00938 -10.54643 -3.76323 -3.51791 8 H(1) -0.00016 -0.69968 -0.24966 -0.23339 9 C(13) 0.00180 2.01905 0.72045 0.67348 10 H(1) -0.00042 -1.89373 -0.67573 -0.63168 11 H(1) -0.00017 -0.75278 -0.26861 -0.25110 12 C(13) -0.00052 -0.58868 -0.21006 -0.19636 13 H(1) 0.00000 -0.00410 -0.00146 -0.00137 14 H(1) 0.00000 0.00587 0.00209 0.00196 15 H(1) 0.00004 0.16986 0.06061 0.05666 16 O(17) 0.00008 -0.05079 -0.01812 -0.01694 17 O(17) -0.00017 0.10504 0.03748 0.03504 18 H(1) 0.00001 0.05832 0.02081 0.01945 19 O(17) 0.04059 -24.60750 -8.78057 -8.20818 20 O(17) 0.03834 -23.24272 -8.29358 -7.75294 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003763 -0.005505 0.001742 2 Atom 0.004980 -0.005944 0.000964 3 Atom 0.000335 -0.002721 0.002386 4 Atom 0.002414 -0.001789 -0.000625 5 Atom 0.015865 -0.007024 -0.008841 6 Atom 0.011156 -0.005587 -0.005569 7 Atom 0.000627 0.003082 -0.003709 8 Atom 0.000195 0.008509 -0.008704 9 Atom -0.007351 -0.002688 0.010039 10 Atom -0.001660 0.000905 0.000754 11 Atom -0.007598 -0.000464 0.008061 12 Atom -0.003199 0.005114 -0.001915 13 Atom -0.001490 0.006152 -0.004662 14 Atom -0.002423 0.004599 -0.002175 15 Atom -0.001495 0.001990 -0.000494 16 Atom 0.012156 -0.006658 -0.005498 17 Atom 0.001758 -0.000389 -0.001369 18 Atom 0.001504 -0.000516 -0.000988 19 Atom 0.698420 0.076617 -0.775037 20 Atom 1.293280 0.132452 -1.425732 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003386 -0.010769 0.004431 2 Atom 0.000199 -0.008371 0.000151 3 Atom 0.000522 -0.003862 -0.000654 4 Atom -0.001091 -0.002610 0.000562 5 Atom -0.007275 -0.013344 0.004245 6 Atom -0.000259 0.000495 -0.000472 7 Atom 0.008218 -0.006419 -0.006296 8 Atom 0.010749 0.000150 -0.000880 9 Atom 0.001562 0.006369 -0.011117 10 Atom 0.002388 -0.001892 -0.003992 11 Atom 0.001810 -0.001500 -0.009299 12 Atom -0.002204 0.001218 -0.003768 13 Atom -0.006484 0.002272 -0.002681 14 Atom -0.000633 0.000149 -0.001334 15 Atom -0.001324 0.000811 -0.002376 16 Atom 0.002061 -0.004160 -0.000089 17 Atom 0.001745 -0.000479 0.000200 18 Atom 0.001176 0.000112 0.000061 19 Atom -1.144069 0.223926 -0.233805 20 Atom -2.159303 0.455902 -0.366449 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0086 -4.602 -1.642 -1.535 0.4928 -0.4880 0.7204 1 H(1) Bbb -0.0064 -3.421 -1.221 -1.141 0.5076 0.8337 0.2175 Bcc 0.0150 8.023 2.863 2.676 0.7067 -0.2585 -0.6586 Baa -0.0061 -0.815 -0.291 -0.272 -0.3003 0.8766 -0.3759 2 C(13) Bbb -0.0055 -0.739 -0.264 -0.246 0.5414 0.4811 0.6895 Bcc 0.0116 1.554 0.554 0.518 0.7853 0.0036 -0.6191 Baa -0.0028 -1.498 -0.535 -0.500 -0.1300 0.9911 0.0282 3 H(1) Bbb -0.0026 -1.405 -0.501 -0.469 0.7843 0.0854 0.6144 Bcc 0.0054 2.903 1.036 0.968 -0.6066 -0.1019 0.7885 Baa -0.0022 -1.149 -0.410 -0.383 0.5227 0.4364 0.7324 4 H(1) Bbb -0.0020 -1.074 -0.383 -0.358 -0.0648 0.8769 -0.4763 Bcc 0.0042 2.223 0.793 0.742 0.8500 -0.2015 -0.4866 Baa -0.0148 -1.991 -0.710 -0.664 0.3604 -0.1635 0.9183 5 C(13) Bbb -0.0091 -1.224 -0.437 -0.408 0.3038 0.9514 0.0501 Bcc 0.0240 3.215 1.147 1.072 0.8819 -0.2609 -0.3926 Baa -0.0061 -3.229 -1.152 -1.077 -0.0096 0.7098 0.7043 6 H(1) Bbb -0.0051 -2.734 -0.975 -0.912 -0.0328 -0.7042 0.7092 Bcc 0.0112 5.963 2.128 1.989 0.9994 -0.0163 0.0300 Baa -0.0083 -1.120 -0.400 -0.374 0.5231 0.0907 0.8474 7 C(13) Bbb -0.0062 -0.834 -0.298 -0.278 -0.6074 0.7372 0.2961 Bcc 0.0146 1.954 0.697 0.652 0.5978 0.6696 -0.4407 Baa -0.0089 -4.769 -1.702 -1.591 -0.2597 0.2075 0.9431 8 H(1) Bbb -0.0070 -3.711 -1.324 -1.238 0.7834 -0.5257 0.3314 Bcc 0.0159 8.480 3.026 2.829 0.5646 0.8249 -0.0261 Baa -0.0132 -1.770 -0.632 -0.591 0.6624 -0.5887 -0.4633 9 C(13) Bbb -0.0042 -0.567 -0.202 -0.189 0.7238 0.6624 0.1931 Bcc 0.0174 2.337 0.834 0.780 0.1932 -0.4632 0.8649 Baa -0.0033 -1.786 -0.637 -0.596 -0.4877 0.7273 0.4829 10 H(1) Bbb -0.0027 -1.426 -0.509 -0.476 0.7919 0.1358 0.5954 Bcc 0.0060 3.212 1.146 1.071 0.3674 0.6728 -0.6421 Baa -0.0081 -4.335 -1.547 -1.446 0.9177 -0.3753 -0.1306 11 H(1) Bbb -0.0061 -3.273 -1.168 -1.092 0.3840 0.7532 0.5340 Bcc 0.0143 7.608 2.715 2.538 -0.1021 -0.5402 0.8353 Baa -0.0039 -0.528 -0.188 -0.176 0.8323 -0.0278 -0.5536 12 C(13) Bbb -0.0034 -0.458 -0.163 -0.153 0.5037 0.4548 0.7345 Bcc 0.0073 0.986 0.352 0.329 -0.2313 0.8902 -0.3925 Baa -0.0060 -3.179 -1.134 -1.060 -0.6334 -0.1721 0.7545 13 H(1) Bbb -0.0047 -2.497 -0.891 -0.833 0.5976 0.5107 0.6182 Bcc 0.0106 5.676 2.025 1.893 -0.4917 0.8424 -0.2206 Baa -0.0025 -1.330 -0.475 -0.444 0.9133 0.0049 -0.4072 14 H(1) Bbb -0.0024 -1.289 -0.460 -0.430 0.3975 0.2059 0.8942 Bcc 0.0049 2.619 0.935 0.874 -0.0882 0.9786 -0.1861 Baa -0.0019 -1.039 -0.371 -0.347 0.8532 -0.0275 -0.5209 15 H(1) Bbb -0.0019 -1.029 -0.367 -0.343 0.4416 0.5695 0.6933 Bcc 0.0039 2.069 0.738 0.690 -0.2776 0.8215 -0.4980 Baa -0.0071 0.512 0.183 0.171 -0.1927 0.8661 -0.4613 16 O(17) Bbb -0.0062 0.450 0.161 0.150 0.1399 0.4896 0.8607 Bcc 0.0133 -0.962 -0.343 -0.321 0.9712 0.1013 -0.2155 Baa -0.0018 0.129 0.046 0.043 0.3830 -0.5811 0.7180 17 O(17) Bbb -0.0010 0.070 0.025 0.023 -0.2990 0.6575 0.6916 Bcc 0.0028 -0.200 -0.071 -0.067 0.8740 0.4796 -0.0781 Baa -0.0011 -0.564 -0.201 -0.188 -0.4083 0.9025 -0.1372 18 H(1) Bbb -0.0010 -0.529 -0.189 -0.177 -0.0950 0.1075 0.9897 Bcc 0.0020 1.093 0.390 0.365 0.9079 0.4171 0.0418 Baa -0.8582 62.101 22.159 20.715 0.3048 0.5648 0.7669 19 O(17) Bbb -0.7577 54.824 19.563 18.287 -0.5383 -0.5622 0.6279 Bcc 1.6159 -116.925 -41.722 -39.002 0.7857 -0.6042 0.1327 Baa -1.5296 110.682 39.494 36.920 0.5007 0.7470 0.4374 20 O(17) Bbb -1.4960 108.250 38.626 36.108 -0.3613 -0.2788 0.8898 Bcc 3.0256 -218.933 -78.121 -73.028 0.7866 -0.6036 0.1302 --------------------------------------------------------------------------------- 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 -0.002399990 -0.002910053 0.000317130 2 6 0.000271520 -0.000521097 -0.001174198 3 1 -0.000414767 0.000920125 -0.003452116 4 1 0.003440001 -0.002179517 -0.000711311 5 6 -0.003262548 -0.004260548 0.002434402 6 1 0.001655125 -0.001389144 0.002685587 7 6 0.003616145 0.004653118 -0.001859472 8 1 0.000454920 0.001876723 0.002496970 9 6 -0.000505894 -0.000172811 -0.000972208 10 1 0.002149264 0.002024426 -0.002406980 11 1 -0.001547357 -0.002212311 -0.002312092 12 6 -0.000656634 0.000435401 0.000202785 13 1 -0.003027815 -0.001303574 0.002076308 14 1 0.000969305 0.003378234 0.002087355 15 1 -0.002152995 0.001791283 -0.003279189 16 8 0.002389554 -0.004236534 -0.014851325 17 8 -0.006961762 0.012555416 0.012100457 18 1 0.011576055 -0.002341044 0.001488018 19 8 0.004862950 0.009755070 0.014506455 20 8 -0.010455076 -0.015863164 -0.009376577 ------------------------------------------------------------------- Cartesian Forces: Max 0.015863164 RMS 0.005380391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021128581 RMS 0.003933460 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 0.00318 0.00432 0.00457 0.00495 Eigenvalues --- 0.00651 0.01197 0.03463 0.03504 0.03854 Eigenvalues --- 0.04494 0.04846 0.04859 0.05420 0.05535 Eigenvalues --- 0.05616 0.05767 0.07889 0.08055 0.08441 Eigenvalues --- 0.12274 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17160 0.17985 Eigenvalues --- 0.19395 0.20206 0.21944 0.25000 0.25000 Eigenvalues --- 0.27946 0.29067 0.29869 0.30047 0.33921 Eigenvalues --- 0.33965 0.34004 0.34151 0.34193 0.34245 Eigenvalues --- 0.34286 0.34314 0.34351 0.34415 0.34720 Eigenvalues --- 0.36903 0.39939 0.52488 0.60936 RFO step: Lambda=-3.78101822D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03718557 RMS(Int)= 0.00060576 Iteration 2 RMS(Cart)= 0.00062271 RMS(Int)= 0.00002038 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00002038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06636 -0.00374 0.00000 -0.01074 -0.01074 2.05562 R2 2.06804 -0.00349 0.00000 -0.01006 -0.01006 2.05798 R3 2.06850 -0.00411 0.00000 -0.01186 -0.01186 2.05664 R4 2.88226 -0.00681 0.00000 -0.02253 -0.02253 2.85974 R5 2.07463 -0.00338 0.00000 -0.00986 -0.00986 2.06477 R6 2.92258 -0.00771 0.00000 -0.02721 -0.02721 2.89537 R7 2.71636 -0.00920 0.00000 -0.02281 -0.02281 2.69355 R8 2.06741 -0.00309 0.00000 -0.00889 -0.00889 2.05853 R9 2.87870 -0.00747 0.00000 -0.02454 -0.02454 2.85416 R10 2.79431 -0.00972 0.00000 -0.02770 -0.02770 2.76661 R11 2.07390 -0.00378 0.00000 -0.01100 -0.01100 2.06289 R12 2.06918 -0.00350 0.00000 -0.01011 -0.01011 2.05907 R13 2.89864 -0.00655 0.00000 -0.02224 -0.02224 2.87640 R14 2.07006 -0.00385 0.00000 -0.01112 -0.01112 2.05894 R15 2.07324 -0.00405 0.00000 -0.01179 -0.01179 2.06145 R16 2.07076 -0.00430 0.00000 -0.01245 -0.01245 2.05831 R17 2.75993 -0.01759 0.00000 -0.04719 -0.04719 2.71274 R18 1.84135 -0.01189 0.00000 -0.02249 -0.02249 1.81886 R19 2.50207 -0.02113 0.00000 -0.03446 -0.03446 2.46761 A1 1.89350 0.00057 0.00000 0.00142 0.00139 1.89489 A2 1.90130 0.00054 0.00000 0.00484 0.00484 1.90614 A3 1.91613 -0.00049 0.00000 -0.00332 -0.00334 1.91279 A4 1.89226 0.00073 0.00000 0.00501 0.00501 1.89727 A5 1.94347 -0.00107 0.00000 -0.00732 -0.00733 1.93614 A6 1.91647 -0.00021 0.00000 -0.00025 -0.00025 1.91622 A7 1.92455 0.00076 0.00000 0.00455 0.00452 1.92907 A8 2.02889 -0.00222 0.00000 -0.01453 -0.01455 2.01434 A9 1.82598 0.00061 0.00000 0.00113 0.00109 1.82707 A10 1.88360 0.00045 0.00000 0.00117 0.00116 1.88476 A11 1.89315 -0.00002 0.00000 0.00861 0.00859 1.90174 A12 1.90359 0.00052 0.00000 0.00056 0.00052 1.90411 A13 1.87238 0.00067 0.00000 0.00615 0.00616 1.87854 A14 2.03201 -0.00210 0.00000 -0.01455 -0.01458 2.01743 A15 1.89442 0.00095 0.00000 0.00065 0.00054 1.89496 A16 1.93094 0.00062 0.00000 0.00499 0.00503 1.93597 A17 1.75617 0.00006 0.00000 0.01023 0.01022 1.76639 A18 1.95610 0.00014 0.00000 -0.00349 -0.00357 1.95253 A19 1.86187 0.00014 0.00000 -0.00075 -0.00073 1.86114 A20 1.90851 0.00001 0.00000 -0.00417 -0.00417 1.90434 A21 1.97765 -0.00133 0.00000 -0.00714 -0.00714 1.97051 A22 1.87004 -0.00011 0.00000 0.00312 0.00310 1.87313 A23 1.91825 0.00070 0.00000 0.00624 0.00623 1.92449 A24 1.92359 0.00063 0.00000 0.00312 0.00308 1.92666 A25 1.94553 -0.00073 0.00000 -0.00493 -0.00494 1.94059 A26 1.94160 -0.00053 0.00000 -0.00339 -0.00340 1.93820 A27 1.92841 -0.00017 0.00000 -0.00036 -0.00036 1.92805 A28 1.88483 0.00053 0.00000 0.00205 0.00203 1.88687 A29 1.88049 0.00051 0.00000 0.00343 0.00343 1.88392 A30 1.88045 0.00047 0.00000 0.00374 0.00375 1.88420 A31 1.88603 -0.00226 0.00000 -0.00889 -0.00889 1.87714 A32 1.74548 -0.00069 0.00000 -0.00420 -0.00420 1.74128 A33 1.98284 -0.00396 0.00000 -0.01562 -0.01562 1.96722 D1 -1.16489 0.00018 0.00000 0.00124 0.00126 -1.16363 D2 0.98569 -0.00028 0.00000 -0.00451 -0.00451 0.98118 D3 3.08594 -0.00049 0.00000 -0.01158 -0.01157 3.07437 D4 3.02100 0.00049 0.00000 0.00637 0.00637 3.02737 D5 -1.11160 0.00003 0.00000 0.00062 0.00060 -1.11100 D6 0.98864 -0.00018 0.00000 -0.00645 -0.00645 0.98219 D7 0.92503 0.00041 0.00000 0.00498 0.00498 0.93001 D8 3.07561 -0.00005 0.00000 -0.00078 -0.00079 3.07482 D9 -1.10733 -0.00026 0.00000 -0.00784 -0.00784 -1.11517 D10 2.95729 -0.00036 0.00000 -0.01208 -0.01209 2.94520 D11 0.78397 -0.00022 0.00000 -0.01327 -0.01326 0.77072 D12 -1.44208 0.00043 0.00000 0.00267 0.00267 -1.43941 D13 -1.15416 -0.00060 0.00000 -0.01567 -0.01568 -1.16983 D14 2.95571 -0.00046 0.00000 -0.01687 -0.01685 2.93887 D15 0.72966 0.00020 0.00000 -0.00093 -0.00092 0.72874 D16 0.89923 -0.00009 0.00000 -0.00447 -0.00448 0.89474 D17 -1.27409 0.00005 0.00000 -0.00566 -0.00565 -1.27974 D18 2.78305 0.00071 0.00000 0.01028 0.01027 2.79332 D19 2.94494 0.00108 0.00000 0.00994 0.00995 2.95489 D20 0.89097 -0.00011 0.00000 0.00006 0.00006 0.89103 D21 -1.15638 -0.00092 0.00000 -0.00647 -0.00649 -1.16287 D22 0.84457 0.00005 0.00000 0.01247 0.01244 0.85701 D23 -1.17223 0.00009 0.00000 0.01130 0.01128 -1.16095 D24 2.95771 0.00020 0.00000 0.01540 0.01537 2.97308 D25 -1.29853 0.00023 0.00000 0.01115 0.01114 -1.28738 D26 2.96786 0.00028 0.00000 0.00997 0.00999 2.97784 D27 0.81461 0.00039 0.00000 0.01408 0.01407 0.82868 D28 3.03995 -0.00029 0.00000 -0.00226 -0.00223 3.03772 D29 1.02315 -0.00024 0.00000 -0.00343 -0.00339 1.01976 D30 -1.13009 -0.00013 0.00000 0.00067 0.00069 -1.12940 D31 1.33934 -0.00094 0.00000 -0.00461 -0.00464 1.33470 D32 -2.98146 0.00016 0.00000 0.00693 0.00694 -2.97452 D33 -0.92931 0.00098 0.00000 0.01693 0.01694 -0.91237 D34 1.07783 -0.00017 0.00000 -0.00464 -0.00463 1.07319 D35 -1.02706 0.00001 0.00000 -0.00154 -0.00155 -1.02860 D36 -3.11490 -0.00012 0.00000 -0.00380 -0.00379 -3.11869 D37 -3.12431 -0.00038 0.00000 -0.00592 -0.00593 -3.13025 D38 1.05399 -0.00020 0.00000 -0.00283 -0.00285 1.05114 D39 -1.03385 -0.00033 0.00000 -0.00508 -0.00509 -1.03895 D40 -1.06711 0.00030 0.00000 0.00358 0.00359 -1.06352 D41 3.11119 0.00048 0.00000 0.00667 0.00668 3.11787 D42 1.02335 0.00035 0.00000 0.00442 0.00443 1.02778 D43 -2.04992 0.00073 0.00000 0.08310 0.08310 -1.96682 Item Value Threshold Converged? Maximum Force 0.021129 0.000450 NO RMS Force 0.003933 0.000300 NO Maximum Displacement 0.133302 0.001800 NO RMS Displacement 0.037189 0.001200 NO Predicted change in Energy=-1.928074D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.113683 2.238375 0.943074 2 6 0 -0.909287 1.521237 1.132821 3 1 0 -0.689834 0.997613 2.062156 4 1 0 -1.851738 2.053558 1.246293 5 6 0 -1.004864 0.551181 -0.024742 6 1 0 -1.338053 1.065652 -0.929258 7 6 0 0.285950 -0.203924 -0.358125 8 1 0 0.031918 -0.998341 -1.058837 9 6 0 1.045535 -0.752216 0.826601 10 1 0 0.319853 -1.285756 1.443359 11 1 0 1.427986 0.077608 1.420219 12 6 0 2.180314 -1.683105 0.423374 13 1 0 2.919958 -1.162301 -0.183911 14 1 0 1.805897 -2.531173 -0.151599 15 1 0 2.685338 -2.072727 1.306281 16 8 0 -2.004219 -0.385284 0.370215 17 8 0 -2.327108 -1.183944 -0.778088 18 1 0 -3.230758 -0.890560 -0.932184 19 8 0 1.126065 0.655252 -1.194428 20 8 0 1.724885 1.593503 -0.511621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087785 0.000000 3 H 1.767423 1.089038 0.000000 4 H 1.773960 1.088327 1.769370 0.000000 5 C 2.139508 1.513307 2.157241 2.142397 0.000000 6 H 2.525864 2.154895 3.061597 2.443943 1.092632 7 C 2.796006 2.574430 2.872909 3.498584 1.532164 8 H 3.808566 3.469511 3.774302 4.263317 2.131968 9 C 3.209515 3.013916 2.756811 4.054960 2.574444 10 H 3.585769 3.080005 2.572188 3.988190 2.698987 11 H 2.696910 2.762157 2.396593 3.832913 2.868962 12 C 4.572801 4.507412 4.255539 5.558533 3.916401 13 H 4.694430 4.857806 4.768715 5.929276 4.285508 14 H 5.256584 5.044203 4.856101 6.029274 4.173412 15 H 5.152867 5.086059 4.624946 6.133097 4.719545 16 O 3.284186 2.327072 2.550034 2.595903 1.425365 17 O 4.424242 3.602748 3.937873 3.847793 2.307925 18 H 4.798227 3.933222 4.357472 3.913475 2.802975 19 O 2.934650 3.210713 3.744335 4.096302 2.433075 20 O 2.431529 3.106168 3.579146 4.011751 2.962265 6 7 8 9 10 6 H 0.000000 7 C 2.139019 0.000000 8 H 2.480660 1.089325 0.000000 9 C 3.474072 1.510354 2.154733 0.000000 10 H 3.729220 2.101631 2.535054 1.091637 0.000000 11 H 3.761282 2.132138 3.041774 1.089614 1.757059 12 C 4.665210 2.527317 2.698417 1.522127 2.158604 13 H 4.863124 2.808351 3.022111 2.168586 3.069820 14 H 4.840074 2.787289 2.513892 2.167882 2.510633 15 H 5.570882 3.466949 3.713317 2.159351 2.496725 16 O 2.058548 2.410030 2.562007 3.105467 2.713631 17 O 2.462065 2.822213 2.382913 3.759806 3.457108 18 H 2.721967 3.628808 3.266912 4.625921 4.290247 19 O 2.512095 1.464028 1.987439 2.464144 3.372745 20 O 3.136022 2.307561 3.143762 2.784735 3.753158 11 12 13 14 15 11 H 0.000000 12 C 2.158659 0.000000 13 H 2.517258 1.089543 0.000000 14 H 3.069066 1.090872 1.765216 0.000000 15 H 2.493563 1.089210 1.761986 1.763237 0.000000 16 O 3.618951 4.381493 5.015808 4.403874 5.071058 17 O 4.530431 4.691432 5.280646 4.391952 5.500832 18 H 5.308017 5.634303 6.202021 5.354327 6.434939 19 O 2.694663 3.032595 2.746397 3.420960 4.015812 20 O 2.473478 3.437701 3.021597 4.141151 4.203389 16 17 18 19 20 16 O 0.000000 17 O 1.435519 0.000000 18 H 1.859017 0.962498 0.000000 19 O 3.650958 3.934513 4.630358 0.000000 20 O 4.312707 4.919743 5.559302 1.305804 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 -0.101466 2.243360 0.944076 2 6 0 -0.898414 1.527914 1.134570 3 1 0 -0.677876 1.001986 2.062345 4 1 0 -1.839191 2.062441 1.251509 5 6 0 -0.999519 0.560279 -0.024550 6 1 0 -1.333751 1.077300 -0.927226 7 6 0 0.288469 -0.197513 -0.362729 8 1 0 0.030558 -0.989959 -1.064256 9 6 0 1.049740 -0.749976 0.818972 10 1 0 0.324305 -1.282806 1.436634 11 1 0 1.435880 0.077748 1.413134 12 6 0 2.181059 -1.683019 0.411030 13 1 0 2.920448 -1.162980 -0.197219 14 1 0 1.802955 -2.529043 -0.164542 15 1 0 2.687389 -2.075593 1.291879 16 8 0 -2.000244 -0.374353 0.371278 17 8 0 -2.328195 -1.170027 -0.777664 18 1 0 -3.231487 -0.874033 -0.928839 19 8 0 1.128599 0.661068 -1.199627 20 8 0 1.731619 1.596495 -0.516643 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0072830 1.1682652 0.9686918 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 508.1180438908 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 = 508.1056210313 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.41D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r038.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000120 -0.002110 0.000990 Ang= -0.27 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862157953 A.U. after 16 cycles NFock= 16 Conv=0.73D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000368959 0.000102213 0.000559354 2 6 0.000141525 0.001540086 -0.000171447 3 1 -0.000275858 0.000206589 -0.000069284 4 1 0.000084091 0.000106269 0.000229486 5 6 -0.002101289 -0.001215643 0.003372265 6 1 -0.000358634 0.000359202 -0.000225698 7 6 0.001975595 0.001489295 -0.003031974 8 1 -0.000227284 -0.000461108 0.000525784 9 6 0.000186938 -0.001074807 0.000485526 10 1 0.000170528 -0.000020526 0.000092765 11 1 -0.000087700 -0.000487343 0.000018374 12 6 0.000159600 -0.000245888 0.000614943 13 1 0.000102744 -0.000105330 0.000007243 14 1 0.000132199 -0.000048622 -0.000030075 15 1 0.000273773 -0.000161444 -0.000256948 16 8 0.001761573 -0.001877654 -0.006188479 17 8 -0.002387981 0.002775150 0.005182701 18 1 0.000229613 -0.001488889 -0.001745544 19 8 0.001116135 0.002680936 0.004725164 20 8 -0.000526610 -0.002072484 -0.004094155 ------------------------------------------------------------------- Cartesian Forces: Max 0.006188479 RMS 0.001739198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006196300 RMS 0.001218867 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= -1.83D-03 DEPred=-1.93D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 5.0454D-01 4.2390D-01 Trust test= 9.48D-01 RLast= 1.41D-01 DXMaxT set to 4.24D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00318 0.00432 0.00457 0.00498 Eigenvalues --- 0.00650 0.01197 0.03548 0.03647 0.03937 Eigenvalues --- 0.04552 0.04851 0.05009 0.05465 0.05550 Eigenvalues --- 0.05679 0.05786 0.07773 0.07947 0.08384 Eigenvalues --- 0.12218 0.15725 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16144 0.16985 0.17747 Eigenvalues --- 0.19469 0.20170 0.21955 0.23826 0.25024 Eigenvalues --- 0.28218 0.29286 0.29949 0.31152 0.33898 Eigenvalues --- 0.33978 0.34039 0.34167 0.34204 0.34252 Eigenvalues --- 0.34300 0.34335 0.34387 0.34492 0.35370 Eigenvalues --- 0.37795 0.40788 0.52278 0.57783 RFO step: Lambda=-6.68100251D-04 EMin= 2.29507430D-03 Quartic linear search produced a step of -0.04923. Iteration 1 RMS(Cart)= 0.02743244 RMS(Int)= 0.00043517 Iteration 2 RMS(Cart)= 0.00049058 RMS(Int)= 0.00002648 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00002648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05562 -0.00030 0.00053 -0.00323 -0.00270 2.05291 R2 2.05798 -0.00021 0.00050 -0.00285 -0.00235 2.05563 R3 2.05664 0.00000 0.00058 -0.00265 -0.00207 2.05457 R4 2.85974 0.00165 0.00111 0.00017 0.00128 2.86101 R5 2.06477 0.00047 0.00049 -0.00091 -0.00043 2.06435 R6 2.89537 0.00322 0.00134 0.00479 0.00613 2.90150 R7 2.69355 -0.00009 0.00112 -0.00533 -0.00421 2.68934 R8 2.05853 0.00005 0.00044 -0.00185 -0.00141 2.05711 R9 2.85416 0.00198 0.00121 0.00073 0.00194 2.85610 R10 2.76661 0.00034 0.00136 -0.00530 -0.00394 2.76268 R11 2.06289 -0.00005 0.00054 -0.00261 -0.00207 2.06083 R12 2.05907 -0.00039 0.00050 -0.00335 -0.00286 2.05622 R13 2.87640 0.00075 0.00109 -0.00254 -0.00144 2.87496 R14 2.05894 0.00002 0.00055 -0.00245 -0.00191 2.05703 R15 2.06145 0.00001 0.00058 -0.00262 -0.00204 2.05941 R16 2.05831 -0.00002 0.00061 -0.00286 -0.00225 2.05606 R17 2.71274 -0.00298 0.00232 -0.01825 -0.01592 2.69682 R18 1.81886 -0.00039 0.00111 -0.00574 -0.00463 1.81423 R19 2.46761 -0.00387 0.00170 -0.01373 -0.01204 2.45557 A1 1.89489 -0.00032 -0.00007 -0.00053 -0.00060 1.89429 A2 1.90614 -0.00045 -0.00024 -0.00103 -0.00128 1.90486 A3 1.91279 0.00085 0.00016 0.00508 0.00525 1.91803 A4 1.89727 -0.00028 -0.00025 -0.00208 -0.00233 1.89494 A5 1.93614 0.00000 0.00036 -0.00192 -0.00156 1.93458 A6 1.91622 0.00017 0.00001 0.00041 0.00042 1.91664 A7 1.92907 -0.00065 -0.00022 -0.00590 -0.00611 1.92296 A8 2.01434 0.00127 0.00072 0.00614 0.00683 2.02117 A9 1.82707 -0.00002 -0.00005 0.00461 0.00451 1.83158 A10 1.88476 -0.00033 -0.00006 -0.00377 -0.00381 1.88095 A11 1.90174 -0.00014 -0.00042 -0.00490 -0.00531 1.89643 A12 1.90411 -0.00017 -0.00003 0.00361 0.00354 1.90765 A13 1.87854 -0.00056 -0.00030 -0.00987 -0.01017 1.86837 A14 2.01743 0.00081 0.00072 0.00465 0.00523 2.02266 A15 1.89496 0.00016 -0.00003 0.00953 0.00940 1.90436 A16 1.93597 -0.00065 -0.00025 -0.01169 -0.01193 1.92403 A17 1.76639 -0.00008 -0.00050 -0.00219 -0.00262 1.76377 A18 1.95253 0.00017 0.00018 0.00822 0.00828 1.96081 A19 1.86114 -0.00007 0.00004 0.00020 0.00024 1.86137 A20 1.90434 0.00002 0.00021 0.00075 0.00096 1.90530 A21 1.97051 0.00052 0.00035 0.00125 0.00160 1.97211 A22 1.87313 0.00001 -0.00015 -0.00114 -0.00129 1.87184 A23 1.92449 -0.00022 -0.00031 -0.00039 -0.00069 1.92379 A24 1.92666 -0.00027 -0.00015 -0.00075 -0.00090 1.92576 A25 1.94059 0.00006 0.00024 -0.00100 -0.00076 1.93984 A26 1.93820 0.00008 0.00017 -0.00031 -0.00014 1.93806 A27 1.92805 0.00053 0.00002 0.00334 0.00335 1.93140 A28 1.88687 -0.00014 -0.00010 -0.00086 -0.00096 1.88591 A29 1.88392 -0.00031 -0.00017 -0.00101 -0.00118 1.88274 A30 1.88420 -0.00027 -0.00018 -0.00025 -0.00043 1.88376 A31 1.87714 0.00557 0.00044 0.01912 0.01956 1.89670 A32 1.74128 0.00413 0.00021 0.02346 0.02367 1.76495 A33 1.96722 0.00620 0.00077 0.01997 0.02074 1.98796 D1 -1.16363 -0.00017 -0.00006 -0.00715 -0.00721 -1.17084 D2 0.98118 -0.00018 0.00022 -0.01234 -0.01213 0.96905 D3 3.07437 0.00033 0.00057 -0.00108 -0.00050 3.07387 D4 3.02737 -0.00032 -0.00031 -0.00856 -0.00887 3.01851 D5 -1.11100 -0.00033 -0.00003 -0.01375 -0.01379 -1.12479 D6 0.98219 0.00017 0.00032 -0.00249 -0.00216 0.98003 D7 0.93001 -0.00009 -0.00025 -0.00501 -0.00525 0.92476 D8 3.07482 -0.00010 0.00004 -0.01020 -0.01017 3.06465 D9 -1.11517 0.00041 0.00039 0.00106 0.00146 -1.11371 D10 2.94520 0.00005 0.00060 -0.03274 -0.03212 2.91308 D11 0.77072 0.00077 0.00065 -0.01273 -0.01206 0.75866 D12 -1.43941 -0.00023 -0.00013 -0.03553 -0.03568 -1.47509 D13 -1.16983 -0.00016 0.00077 -0.03912 -0.03834 -1.20817 D14 2.93887 0.00056 0.00083 -0.01912 -0.01828 2.92059 D15 0.72874 -0.00044 0.00005 -0.04192 -0.04190 0.68684 D16 0.89474 -0.00061 0.00022 -0.04512 -0.04489 0.84985 D17 -1.27974 0.00010 0.00028 -0.02512 -0.02483 -1.30457 D18 2.79332 -0.00089 -0.00051 -0.04791 -0.04845 2.74487 D19 2.95489 -0.00083 -0.00049 -0.01209 -0.01259 2.94230 D20 0.89103 0.00000 0.00000 -0.00531 -0.00532 0.88571 D21 -1.16287 0.00058 0.00032 -0.00004 0.00028 -1.16259 D22 0.85701 -0.00055 -0.00061 -0.00976 -0.01038 0.84663 D23 -1.16095 -0.00053 -0.00056 -0.00891 -0.00947 -1.17042 D24 2.97308 -0.00056 -0.00076 -0.00935 -0.01011 2.96297 D25 -1.28738 0.00010 -0.00055 0.00953 0.00896 -1.27842 D26 2.97784 0.00012 -0.00049 0.01038 0.00987 2.98772 D27 0.82868 0.00009 -0.00069 0.00994 0.00923 0.83791 D28 3.03772 0.00048 0.00011 0.01436 0.01449 3.05221 D29 1.01976 0.00050 0.00017 0.01521 0.01540 1.03516 D30 -1.12940 0.00047 -0.00003 0.01477 0.01476 -1.11465 D31 1.33470 0.00080 0.00023 0.03330 0.03357 1.36827 D32 -2.97452 0.00021 -0.00034 0.02474 0.02440 -2.95011 D33 -0.91237 -0.00052 -0.00083 0.01352 0.01265 -0.89972 D34 1.07319 0.00001 0.00023 -0.00133 -0.00110 1.07209 D35 -1.02860 0.00008 0.00008 0.00064 0.00072 -1.02789 D36 -3.11869 0.00001 0.00019 -0.00104 -0.00086 -3.11955 D37 -3.13025 0.00010 0.00029 -0.00052 -0.00023 -3.13047 D38 1.05114 0.00018 0.00014 0.00145 0.00159 1.05273 D39 -1.03895 0.00011 0.00025 -0.00023 0.00002 -1.03893 D40 -1.06352 -0.00019 -0.00018 -0.00263 -0.00281 -1.06633 D41 3.11787 -0.00012 -0.00033 -0.00066 -0.00099 3.11688 D42 1.02778 -0.00019 -0.00022 -0.00235 -0.00256 1.02521 D43 -1.96682 0.00008 -0.00409 0.04065 0.03656 -1.93026 Item Value Threshold Converged? Maximum Force 0.006196 0.000450 NO RMS Force 0.001219 0.000300 NO Maximum Displacement 0.139122 0.001800 NO RMS Displacement 0.027373 0.001200 NO Predicted change in Energy=-3.435968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.128668 2.233219 0.981222 2 6 0 -0.927137 1.516166 1.149885 3 1 0 -0.726194 0.987023 2.078822 4 1 0 -1.869272 2.049148 1.251783 5 6 0 -1.006878 0.550732 -0.013610 6 1 0 -1.331171 1.074105 -0.915977 7 6 0 0.289321 -0.201181 -0.348235 8 1 0 0.023536 -1.008355 -1.028549 9 6 0 1.060349 -0.745059 0.832436 10 1 0 0.340548 -1.272026 1.459711 11 1 0 1.450861 0.085309 1.417207 12 6 0 2.188054 -1.681588 0.425329 13 1 0 2.921775 -1.167267 -0.192762 14 1 0 1.806153 -2.531263 -0.140225 15 1 0 2.702447 -2.067357 1.303038 16 8 0 -2.012385 -0.386345 0.355396 17 8 0 -2.343569 -1.174770 -0.787100 18 1 0 -3.231705 -0.863046 -0.976136 19 8 0 1.117557 0.635089 -1.215394 20 8 0 1.760533 1.572116 -0.585242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086354 0.000000 3 H 1.764870 1.087793 0.000000 4 H 1.771097 1.087231 1.765993 0.000000 5 C 2.142827 1.513982 2.155784 2.142474 0.000000 6 H 2.527632 2.150918 3.056534 2.437098 1.092406 7 C 2.805081 2.583295 2.886816 3.504792 1.535409 8 H 3.817087 3.467356 3.768207 4.258046 2.126642 9 C 3.210302 3.027212 2.783041 4.070150 2.582304 10 H 3.568733 3.078479 2.573818 3.994588 2.703457 11 H 2.701576 2.788133 2.447527 3.860998 2.881725 12 C 4.582787 4.522724 4.283499 5.573447 3.922183 13 H 4.716646 4.880331 4.807154 5.948627 4.291612 14 H 5.263218 5.051429 4.869834 6.035445 4.174670 15 H 5.158850 5.102840 4.656893 6.152142 4.727267 16 O 3.286664 2.329919 2.551592 2.599157 1.423138 17 O 4.432510 3.605458 3.937355 3.843911 2.315683 18 H 4.800724 3.935943 4.362696 3.911614 2.806257 19 O 2.988682 3.248325 3.791455 4.124036 2.442258 20 O 2.541643 3.199588 3.690985 4.096059 3.004755 6 7 8 9 10 6 H 0.000000 7 C 2.138850 0.000000 8 H 2.486874 1.088577 0.000000 9 C 3.476445 1.511381 2.146525 0.000000 10 H 3.734015 2.101905 2.522193 1.090542 0.000000 11 H 3.763133 2.132613 3.035635 1.088103 1.754127 12 C 4.666679 2.528872 2.692981 1.521362 2.156610 13 H 4.861516 2.808435 3.020527 2.166610 3.066655 14 H 4.841825 2.788069 2.507208 2.166291 2.508679 15 H 5.573409 3.468788 3.705988 2.160191 2.497131 16 O 2.052645 2.413966 2.539128 3.130165 2.745949 17 O 2.469615 2.841230 2.385199 3.793969 3.501729 18 H 2.714443 3.637300 3.258904 4.659032 4.342996 19 O 2.505724 1.461946 1.983104 2.470160 3.375947 20 O 3.148973 2.316294 3.142055 2.805239 3.779859 11 12 13 14 15 11 H 0.000000 12 C 2.156201 0.000000 13 H 2.514863 1.088535 0.000000 14 H 3.065661 1.089792 1.762912 0.000000 15 H 2.492684 1.088021 1.759455 1.761125 0.000000 16 O 3.652940 4.396161 5.025559 4.407669 5.094455 17 O 4.565574 4.718311 5.298786 4.413469 5.534227 18 H 5.343585 5.657554 6.210599 5.372310 6.469866 19 O 2.709970 3.033963 2.747629 3.414080 4.019651 20 O 2.513223 3.433747 3.001124 4.127692 4.206966 16 17 18 19 20 16 O 0.000000 17 O 1.427093 0.000000 18 H 1.867342 0.960049 0.000000 19 O 3.647909 3.929175 4.606271 0.000000 20 O 4.353765 4.942649 5.568236 1.299434 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 -0.134096 2.230482 1.011728 2 6 0 -0.931353 1.509575 1.169331 3 1 0 -0.732170 0.970071 2.092670 4 1 0 -1.875123 2.039049 1.274335 5 6 0 -1.004895 0.557651 -0.005647 6 1 0 -1.327500 1.090776 -0.902895 7 6 0 0.294240 -0.187156 -0.344749 8 1 0 0.032677 -0.986943 -1.035346 9 6 0 1.062711 -0.742967 0.832026 10 1 0 0.342145 -1.278985 1.450695 11 1 0 1.449257 0.081433 1.427772 12 6 0 2.194045 -1.671935 0.417726 13 1 0 2.928531 -1.148636 -0.191861 14 1 0 1.816093 -2.515845 -0.159003 15 1 0 2.706492 -2.066718 1.292560 16 8 0 -2.009307 -0.386112 0.349022 17 8 0 -2.334794 -1.161894 -0.803721 18 1 0 -3.223066 -0.850122 -0.992041 19 8 0 1.123270 0.661215 -1.199302 20 8 0 1.761866 1.592345 -0.556091 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0029833 1.1485133 0.9634932 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 506.9929081235 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 = 506.9804860918 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r038.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001924 0.001420 -0.001273 Ang= -0.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862376060 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000850416 0.000597453 -0.000312606 2 6 0.000081614 -0.000511513 -0.000284161 3 1 0.000157917 -0.000299789 0.000783711 4 1 -0.000504823 0.000480363 0.000153691 5 6 -0.000422579 0.000185415 -0.000313296 6 1 0.000058805 0.000585817 -0.000806838 7 6 0.000292476 -0.000255395 -0.001137000 8 1 -0.000357852 -0.000522787 -0.000475819 9 6 0.000181683 0.000508715 0.000078336 10 1 -0.000529166 -0.000279025 0.000376583 11 1 0.000311044 0.000650713 0.000740981 12 6 0.000036416 0.000049054 0.000013401 13 1 0.000569309 0.000212087 -0.000384860 14 1 -0.000164738 -0.000625749 -0.000401246 15 1 0.000388003 -0.000286267 0.000552490 16 8 -0.000322315 -0.001017959 -0.000122534 17 8 0.002287137 -0.000334213 0.001225870 18 1 -0.001982087 0.000899140 -0.000511501 19 8 -0.000947468 -0.000952025 -0.000599063 20 8 0.000016206 0.000915964 0.001423860 ------------------------------------------------------------------- Cartesian Forces: Max 0.002287137 RMS 0.000679209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002310837 RMS 0.000568509 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= -2.18D-04 DEPred=-3.44D-04 R= 6.35D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 7.1291D-01 4.1155D-01 Trust test= 6.35D-01 RLast= 1.37D-01 DXMaxT set to 4.24D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.00318 0.00429 0.00454 0.00476 Eigenvalues --- 0.00680 0.01197 0.03539 0.03812 0.03952 Eigenvalues --- 0.04552 0.04849 0.05212 0.05473 0.05529 Eigenvalues --- 0.05704 0.05764 0.07815 0.07929 0.08400 Eigenvalues --- 0.12220 0.14960 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16039 0.16068 0.17123 0.18021 Eigenvalues --- 0.19578 0.20359 0.21954 0.23489 0.26725 Eigenvalues --- 0.28221 0.29255 0.29997 0.30273 0.33890 Eigenvalues --- 0.33979 0.34037 0.34165 0.34198 0.34263 Eigenvalues --- 0.34299 0.34337 0.34384 0.35010 0.36219 Eigenvalues --- 0.38292 0.40708 0.53981 0.58368 RFO step: Lambda=-1.34251926D-04 EMin= 2.52082702D-03 Quartic linear search produced a step of -0.25691. Iteration 1 RMS(Cart)= 0.02976136 RMS(Int)= 0.00034825 Iteration 2 RMS(Cart)= 0.00043453 RMS(Int)= 0.00000476 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05291 0.00107 0.00069 0.00110 0.00180 2.05471 R2 2.05563 0.00084 0.00060 0.00079 0.00139 2.05702 R3 2.05457 0.00069 0.00053 0.00060 0.00113 2.05570 R4 2.86101 0.00047 -0.00033 0.00189 0.00156 2.86257 R5 2.06435 0.00093 0.00011 0.00187 0.00198 2.06632 R6 2.90150 0.00008 -0.00158 0.00320 0.00162 2.90312 R7 2.68934 0.00047 0.00108 -0.00089 0.00019 2.68953 R8 2.05711 0.00077 0.00036 0.00105 0.00142 2.05853 R9 2.85610 0.00108 -0.00050 0.00368 0.00318 2.85927 R10 2.76268 -0.00104 0.00101 -0.00373 -0.00272 2.75996 R11 2.06083 0.00070 0.00053 0.00064 0.00117 2.06199 R12 2.05622 0.00101 0.00073 0.00091 0.00164 2.05786 R13 2.87496 0.00108 0.00037 0.00220 0.00257 2.87753 R14 2.05703 0.00070 0.00049 0.00071 0.00120 2.05823 R15 2.05941 0.00076 0.00052 0.00077 0.00130 2.06071 R16 2.05606 0.00073 0.00058 0.00062 0.00120 2.05726 R17 2.69682 -0.00096 0.00409 -0.00875 -0.00466 2.69215 R18 1.81423 0.00223 0.00119 0.00114 0.00233 1.81656 R19 2.45557 0.00136 0.00309 -0.00360 -0.00051 2.45506 A1 1.89429 0.00003 0.00015 -0.00060 -0.00044 1.89385 A2 1.90486 0.00000 0.00033 -0.00093 -0.00060 1.90427 A3 1.91803 -0.00038 -0.00135 0.00031 -0.00103 1.91700 A4 1.89494 -0.00014 0.00060 -0.00101 -0.00042 1.89453 A5 1.93458 0.00020 0.00040 0.00043 0.00083 1.93541 A6 1.91664 0.00029 -0.00011 0.00172 0.00162 1.91825 A7 1.92296 0.00020 0.00157 -0.00333 -0.00177 1.92119 A8 2.02117 -0.00106 -0.00175 -0.00209 -0.00384 2.01733 A9 1.83158 0.00037 -0.00116 0.00337 0.00223 1.83380 A10 1.88095 0.00021 0.00098 -0.00219 -0.00123 1.87973 A11 1.89643 0.00006 0.00136 0.00202 0.00338 1.89981 A12 1.90765 0.00028 -0.00091 0.00271 0.00181 1.90946 A13 1.86837 0.00033 0.00261 0.00055 0.00318 1.87155 A14 2.02266 -0.00003 -0.00134 -0.00069 -0.00202 2.02064 A15 1.90436 -0.00087 -0.00241 -0.00370 -0.00610 1.89826 A16 1.92403 0.00002 0.00307 -0.00084 0.00223 1.92626 A17 1.76377 0.00043 0.00067 0.00514 0.00580 1.76958 A18 1.96081 0.00019 -0.00213 0.00033 -0.00180 1.95901 A19 1.86137 -0.00018 -0.00006 -0.00123 -0.00129 1.86008 A20 1.90530 0.00008 -0.00025 0.00179 0.00154 1.90684 A21 1.97211 0.00021 -0.00041 0.00174 0.00132 1.97343 A22 1.87184 -0.00003 0.00033 -0.00159 -0.00125 1.87059 A23 1.92379 0.00002 0.00018 -0.00056 -0.00038 1.92341 A24 1.92576 -0.00011 0.00023 -0.00033 -0.00010 1.92566 A25 1.93984 0.00018 0.00019 0.00058 0.00077 1.94061 A26 1.93806 0.00011 0.00004 0.00049 0.00052 1.93858 A27 1.93140 0.00002 -0.00086 0.00153 0.00067 1.93207 A28 1.88591 -0.00013 0.00025 -0.00085 -0.00061 1.88530 A29 1.88274 -0.00012 0.00030 -0.00118 -0.00088 1.88187 A30 1.88376 -0.00008 0.00011 -0.00070 -0.00059 1.88317 A31 1.89670 -0.00029 -0.00502 0.00812 0.00309 1.89979 A32 1.76495 -0.00011 -0.00608 0.01025 0.00417 1.76912 A33 1.98796 -0.00231 -0.00533 0.00286 -0.00247 1.98549 D1 -1.17084 0.00021 0.00185 -0.00287 -0.00102 -1.17186 D2 0.96905 -0.00015 0.00312 -0.01005 -0.00693 0.96212 D3 3.07387 -0.00016 0.00013 -0.00546 -0.00534 3.06853 D4 3.01851 0.00029 0.00228 -0.00261 -0.00033 3.01817 D5 -1.12479 -0.00007 0.00354 -0.00979 -0.00624 -1.13103 D6 0.98003 -0.00008 0.00055 -0.00520 -0.00464 0.97539 D7 0.92476 0.00015 0.00135 -0.00274 -0.00139 0.92337 D8 3.06465 -0.00020 0.00261 -0.00992 -0.00730 3.05735 D9 -1.11371 -0.00022 -0.00037 -0.00533 -0.00571 -1.11942 D10 2.91308 0.00024 0.00825 0.03643 0.04467 2.95776 D11 0.75866 -0.00002 0.00310 0.03756 0.04066 0.79931 D12 -1.47509 0.00050 0.00917 0.04095 0.05011 -1.42498 D13 -1.20817 -0.00009 0.00985 0.02881 0.03866 -1.16951 D14 2.92059 -0.00035 0.00470 0.02994 0.03464 2.95523 D15 0.68684 0.00018 0.01076 0.03333 0.04410 0.73094 D16 0.84985 0.00025 0.01153 0.03146 0.04299 0.89285 D17 -1.30457 -0.00001 0.00638 0.03259 0.03898 -1.26560 D18 2.74487 0.00052 0.01245 0.03598 0.04843 2.79330 D19 2.94230 0.00046 0.00323 -0.00230 0.00094 2.94324 D20 0.88571 0.00001 0.00137 -0.00117 0.00020 0.88591 D21 -1.16259 -0.00043 -0.00007 -0.00121 -0.00129 -1.16388 D22 0.84663 0.00049 0.00267 0.00597 0.00864 0.85528 D23 -1.17042 0.00057 0.00243 0.00759 0.01002 -1.16039 D24 2.96297 0.00051 0.00260 0.00550 0.00810 2.97106 D25 -1.27842 0.00005 -0.00230 0.00641 0.00411 -1.27431 D26 2.98772 0.00014 -0.00254 0.00803 0.00549 2.99321 D27 0.83791 0.00008 -0.00237 0.00593 0.00356 0.84148 D28 3.05221 -0.00059 -0.00372 0.00046 -0.00327 3.04893 D29 1.03516 -0.00050 -0.00396 0.00207 -0.00189 1.03327 D30 -1.11465 -0.00056 -0.00379 -0.00002 -0.00382 -1.11847 D31 1.36827 -0.00056 -0.00863 -0.02273 -0.03135 1.33692 D32 -2.95011 -0.00030 -0.00627 -0.02108 -0.02735 -2.97747 D33 -0.89972 0.00005 -0.00325 -0.01901 -0.02225 -0.92197 D34 1.07209 0.00010 0.00028 0.00209 0.00237 1.07446 D35 -1.02789 0.00007 -0.00018 0.00245 0.00227 -1.02562 D36 -3.11955 0.00009 0.00022 0.00200 0.00222 -3.11732 D37 -3.13047 0.00002 0.00006 0.00128 0.00134 -3.12913 D38 1.05273 -0.00001 -0.00041 0.00165 0.00124 1.05397 D39 -1.03893 0.00001 0.00000 0.00120 0.00119 -1.03774 D40 -1.06633 -0.00007 0.00072 -0.00122 -0.00050 -1.06683 D41 3.11688 -0.00010 0.00025 -0.00086 -0.00060 3.11627 D42 1.02521 -0.00008 0.00066 -0.00131 -0.00065 1.02457 D43 -1.93026 0.00035 -0.00939 0.05960 0.05020 -1.88006 Item Value Threshold Converged? Maximum Force 0.002311 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.106613 0.001800 NO RMS Displacement 0.029760 0.001200 NO Predicted change in Energy=-8.826314D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.120780 2.247583 0.938485 2 6 0 -0.918116 1.533236 1.128744 3 1 0 -0.707046 1.021253 2.065878 4 1 0 -1.859229 2.069073 1.231505 5 6 0 -1.008705 0.546742 -0.017232 6 1 0 -1.343445 1.055861 -0.925187 7 6 0 0.290525 -0.201142 -0.353071 8 1 0 0.033793 -0.996053 -1.052241 9 6 0 1.049898 -0.763968 0.828427 10 1 0 0.323586 -1.307113 1.435135 11 1 0 1.427378 0.056688 1.436612 12 6 0 2.189542 -1.687622 0.420071 13 1 0 2.931085 -1.157944 -0.176453 14 1 0 1.821083 -2.528376 -0.168584 15 1 0 2.692980 -2.088955 1.297941 16 8 0 -2.004607 -0.389801 0.378589 17 8 0 -2.346322 -1.199726 -0.742488 18 1 0 -3.221545 -0.865546 -0.957819 19 8 0 1.125201 0.658786 -1.187888 20 8 0 1.728878 1.601673 -0.528824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087306 0.000000 3 H 1.765958 1.088530 0.000000 4 H 1.771985 1.087830 1.766814 0.000000 5 C 2.143518 1.514807 2.157662 2.144814 0.000000 6 H 2.527526 2.151145 3.058214 2.438022 1.093451 7 C 2.798847 2.581599 2.888029 3.505167 1.536267 8 H 3.808944 3.472770 3.786955 4.265445 2.130320 9 C 3.232962 3.039805 2.793770 4.080639 2.582818 10 H 3.616626 3.115009 2.623228 4.025516 2.705762 11 H 2.728542 2.788605 2.425309 3.859216 2.878944 12 C 4.592622 4.531411 4.293822 5.582448 3.925863 13 H 4.706865 4.874662 4.797180 5.945005 4.295724 14 H 5.273160 5.067835 4.897358 6.053220 4.181740 15 H 5.181893 5.117510 4.671541 6.165729 4.730650 16 O 3.289086 2.332653 2.553759 2.606657 1.423239 17 O 4.434259 3.606989 3.937880 3.849540 2.316326 18 H 4.785633 3.926027 4.361818 3.906537 2.788534 19 O 2.932270 3.210388 3.751733 4.092578 2.436503 20 O 2.447740 3.123907 3.605980 4.023895 2.978081 6 7 8 9 10 6 H 0.000000 7 C 2.139446 0.000000 8 H 2.474526 1.089327 0.000000 9 C 3.480666 1.513063 2.150173 0.000000 10 H 3.732795 2.102843 2.523445 1.091160 0.000000 11 H 3.775434 2.135856 3.040515 1.088971 1.754513 12 C 4.671019 2.532517 2.700597 1.522721 2.157993 13 H 4.871667 2.814111 3.031091 2.168839 3.068961 14 H 4.840809 2.791534 2.514610 2.168384 2.511153 15 H 5.578969 3.472963 3.713363 2.162348 2.498825 16 O 2.055944 2.416309 2.563180 3.110041 2.716290 17 O 2.475240 2.846362 2.408813 3.767223 3.447025 18 H 2.687030 3.625160 3.259321 4.631006 4.299902 19 O 2.514139 1.460507 1.986974 2.468892 3.374551 20 O 3.145502 2.312983 3.145704 2.810588 3.780611 11 12 13 14 15 11 H 0.000000 12 C 2.157978 0.000000 13 H 2.517627 1.089168 0.000000 14 H 3.068259 1.090478 1.763590 0.000000 15 H 2.494947 1.088656 1.759919 1.761814 0.000000 16 O 3.619018 4.390552 5.025850 4.416876 5.079336 17 O 4.535181 4.707828 5.307840 4.411568 5.508960 18 H 5.310019 5.643957 6.208935 5.368052 6.447231 19 O 2.709582 3.037102 2.754038 3.417782 4.023351 20 O 2.518099 3.454284 3.030668 4.146755 4.229338 16 17 18 19 20 16 O 0.000000 17 O 1.424627 0.000000 18 H 1.869026 0.961280 0.000000 19 O 3.653640 3.962818 4.612020 0.000000 20 O 4.327618 4.949823 5.547783 1.299163 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 -0.111855 2.245012 0.956288 2 6 0 -0.912079 1.531088 1.135699 3 1 0 -0.705911 1.007921 2.067733 4 1 0 -1.851874 2.068701 1.241207 5 6 0 -1.001701 0.557852 -0.021634 6 1 0 -1.331650 1.078217 -0.924955 7 6 0 0.296368 -0.190298 -0.361346 8 1 0 0.039627 -0.976471 -1.070323 9 6 0 1.049813 -0.768788 0.816377 10 1 0 0.319677 -1.316436 1.414385 11 1 0 1.427702 0.043773 1.435088 12 6 0 2.188006 -1.691376 0.401615 13 1 0 2.933294 -1.157357 -0.186309 14 1 0 1.819006 -2.524281 -0.197762 15 1 0 2.687093 -2.104156 1.276657 16 8 0 -2.001906 -0.379941 0.360127 17 8 0 -2.342189 -1.176108 -0.771195 18 1 0 -3.215601 -0.836764 -0.985798 19 8 0 1.136658 0.676338 -1.183497 20 8 0 1.740943 1.609833 -0.511744 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9985972 1.1631810 0.9595383 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 507.3712355513 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 = 507.3588168640 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.47D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r038.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001125 -0.000347 0.001069 Ang= -0.18 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862432521 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000117491 -0.000016693 -0.000046755 2 6 -0.000085549 -0.000148716 0.000080203 3 1 0.000053933 -0.000170332 0.000315474 4 1 -0.000342887 0.000089840 0.000041893 5 6 -0.000004874 0.000131701 0.000036220 6 1 -0.000062618 0.000130370 -0.000349633 7 6 0.000113439 0.000248122 0.000060745 8 1 0.000040731 -0.000121138 -0.000210834 9 6 -0.000070563 0.000058435 0.000188594 10 1 -0.000197464 -0.000079112 0.000162893 11 1 0.000132819 0.000325930 0.000168575 12 6 -0.000101111 0.000180913 -0.000164505 13 1 0.000241505 0.000121193 -0.000185650 14 1 -0.000080883 -0.000246354 -0.000164587 15 1 0.000073215 -0.000077089 0.000293522 16 8 -0.000321076 0.000036063 0.000458396 17 8 0.001353519 -0.000559714 -0.000040093 18 1 -0.001015188 0.000536792 -0.000141442 19 8 -0.000834459 -0.001359789 -0.001612761 20 8 0.000990018 0.000919577 0.001109744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001612761 RMS 0.000469980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001690080 RMS 0.000299682 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= -5.65D-05 DEPred=-8.83D-05 R= 6.40D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 7.1291D-01 4.4595D-01 Trust test= 6.40D-01 RLast= 1.49D-01 DXMaxT set to 4.46D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00298 0.00318 0.00418 0.00443 0.00461 Eigenvalues --- 0.00878 0.01211 0.03536 0.03905 0.04094 Eigenvalues --- 0.04708 0.04850 0.05257 0.05465 0.05522 Eigenvalues --- 0.05700 0.05771 0.07779 0.07927 0.08415 Eigenvalues --- 0.12220 0.15112 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16024 0.16099 0.17099 0.18284 Eigenvalues --- 0.19893 0.21174 0.22066 0.24105 0.26764 Eigenvalues --- 0.27644 0.29182 0.29733 0.30023 0.33852 Eigenvalues --- 0.33974 0.34015 0.34156 0.34190 0.34262 Eigenvalues --- 0.34295 0.34342 0.34415 0.34623 0.35150 Eigenvalues --- 0.38029 0.40539 0.52850 0.59845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.70484642D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70438 0.29562 Iteration 1 RMS(Cart)= 0.01789678 RMS(Int)= 0.00010786 Iteration 2 RMS(Cart)= 0.00013824 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05471 0.00008 -0.00053 0.00119 0.00066 2.05537 R2 2.05702 0.00036 -0.00041 0.00145 0.00104 2.05806 R3 2.05570 0.00034 -0.00033 0.00129 0.00096 2.05666 R4 2.86257 0.00012 -0.00046 0.00111 0.00065 2.86322 R5 2.06632 0.00037 -0.00058 0.00171 0.00112 2.06745 R6 2.90312 0.00035 -0.00048 0.00152 0.00104 2.90417 R7 2.68953 0.00006 -0.00006 0.00044 0.00039 2.68992 R8 2.05853 0.00021 -0.00042 0.00118 0.00076 2.05929 R9 2.85927 0.00012 -0.00094 0.00193 0.00099 2.86026 R10 2.75996 0.00012 0.00080 -0.00090 -0.00009 2.75987 R11 2.06199 0.00026 -0.00035 0.00117 0.00082 2.06282 R12 2.05786 0.00039 -0.00048 0.00163 0.00115 2.05901 R13 2.87753 0.00017 -0.00076 0.00181 0.00105 2.87858 R14 2.05823 0.00033 -0.00035 0.00128 0.00093 2.05916 R15 2.06071 0.00031 -0.00038 0.00131 0.00093 2.06163 R16 2.05726 0.00030 -0.00035 0.00126 0.00090 2.05817 R17 2.69215 0.00007 0.00138 -0.00147 -0.00009 2.69206 R18 1.81656 0.00114 -0.00069 0.00273 0.00204 1.81859 R19 2.45506 0.00169 0.00015 0.00195 0.00210 2.45716 A1 1.89385 0.00002 0.00013 -0.00020 -0.00007 1.89378 A2 1.90427 0.00010 0.00018 0.00027 0.00044 1.90471 A3 1.91700 -0.00008 0.00030 -0.00091 -0.00060 1.91640 A4 1.89453 0.00000 0.00012 -0.00029 -0.00016 1.89436 A5 1.93541 0.00002 -0.00025 0.00047 0.00022 1.93564 A6 1.91825 -0.00005 -0.00048 0.00065 0.00017 1.91842 A7 1.92119 0.00009 0.00052 0.00094 0.00146 1.92265 A8 2.01733 0.00037 0.00114 -0.00100 0.00013 2.01746 A9 1.83380 -0.00024 -0.00066 -0.00035 -0.00101 1.83279 A10 1.87973 -0.00016 0.00036 -0.00050 -0.00013 1.87960 A11 1.89981 0.00009 -0.00100 0.00160 0.00060 1.90040 A12 1.90946 -0.00016 -0.00054 -0.00051 -0.00104 1.90842 A13 1.87155 -0.00007 -0.00094 0.00111 0.00017 1.87172 A14 2.02064 -0.00046 0.00060 -0.00188 -0.00128 2.01936 A15 1.89826 0.00073 0.00180 -0.00057 0.00123 1.89949 A16 1.92626 0.00034 -0.00066 0.00224 0.00158 1.92785 A17 1.76958 -0.00027 -0.00172 0.00103 -0.00069 1.76889 A18 1.95901 -0.00024 0.00053 -0.00142 -0.00088 1.95812 A19 1.86008 0.00004 0.00038 -0.00044 -0.00005 1.86003 A20 1.90684 0.00001 -0.00046 0.00043 -0.00003 1.90681 A21 1.97343 -0.00016 -0.00039 0.00018 -0.00021 1.97322 A22 1.87059 -0.00002 0.00037 -0.00051 -0.00014 1.87045 A23 1.92341 0.00009 0.00011 0.00037 0.00049 1.92390 A24 1.92566 0.00005 0.00003 -0.00008 -0.00005 1.92561 A25 1.94061 0.00008 -0.00023 0.00081 0.00058 1.94119 A26 1.93858 0.00005 -0.00016 0.00047 0.00031 1.93890 A27 1.93207 -0.00015 -0.00020 -0.00038 -0.00058 1.93149 A28 1.88530 -0.00004 0.00018 -0.00029 -0.00011 1.88519 A29 1.88187 0.00003 0.00026 -0.00034 -0.00008 1.88179 A30 1.88317 0.00003 0.00017 -0.00032 -0.00014 1.88303 A31 1.89979 -0.00075 -0.00091 -0.00075 -0.00166 1.89813 A32 1.76912 -0.00033 -0.00123 0.00022 -0.00101 1.76811 A33 1.98549 -0.00056 0.00073 -0.00310 -0.00237 1.98312 D1 -1.17186 -0.00006 0.00030 -0.00191 -0.00161 -1.17347 D2 0.96212 0.00008 0.00205 -0.00256 -0.00051 0.96161 D3 3.06853 -0.00008 0.00158 -0.00405 -0.00247 3.06607 D4 3.01817 -0.00004 0.00010 -0.00138 -0.00128 3.01690 D5 -1.13103 0.00009 0.00184 -0.00203 -0.00018 -1.13121 D6 0.97539 -0.00006 0.00137 -0.00351 -0.00214 0.97325 D7 0.92337 -0.00002 0.00041 -0.00174 -0.00133 0.92204 D8 3.05735 0.00012 0.00216 -0.00239 -0.00024 3.05712 D9 -1.11942 -0.00004 0.00169 -0.00388 -0.00219 -1.12161 D10 2.95776 -0.00024 -0.01321 -0.01129 -0.02450 2.93326 D11 0.79931 -0.00031 -0.01202 -0.01380 -0.02582 0.77349 D12 -1.42498 -0.00025 -0.01481 -0.00985 -0.02466 -1.44964 D13 -1.16951 0.00002 -0.01143 -0.01116 -0.02259 -1.19210 D14 2.95523 -0.00005 -0.01024 -0.01366 -0.02391 2.93132 D15 0.73094 0.00001 -0.01304 -0.00972 -0.02275 0.70819 D16 0.89285 -0.00005 -0.01271 -0.00981 -0.02252 0.87033 D17 -1.26560 -0.00012 -0.01152 -0.01232 -0.02384 -1.28944 D18 2.79330 -0.00006 -0.01432 -0.00837 -0.02269 2.77061 D19 2.94324 0.00003 -0.00028 0.00538 0.00510 2.94834 D20 0.88591 0.00000 -0.00006 0.00370 0.00364 0.88955 D21 -1.16388 0.00023 0.00038 0.00366 0.00405 -1.15983 D22 0.85528 -0.00021 -0.00256 0.00345 0.00090 0.85618 D23 -1.16039 -0.00020 -0.00296 0.00407 0.00110 -1.15929 D24 2.97106 -0.00017 -0.00239 0.00373 0.00134 2.97240 D25 -1.27431 -0.00005 -0.00122 0.00156 0.00034 -1.27396 D26 2.99321 -0.00005 -0.00162 0.00217 0.00055 2.99376 D27 0.84148 -0.00001 -0.00105 0.00184 0.00078 0.84226 D28 3.04893 0.00021 0.00097 -0.00022 0.00075 3.04969 D29 1.03327 0.00021 0.00056 0.00040 0.00096 1.03422 D30 -1.11847 0.00025 0.00113 0.00006 0.00119 -1.11727 D31 1.33692 0.00020 0.00927 0.01062 0.01989 1.35681 D32 -2.97747 0.00026 0.00809 0.01213 0.02021 -2.95725 D33 -0.92197 0.00041 0.00658 0.01470 0.02128 -0.90069 D34 1.07446 -0.00001 -0.00070 0.00118 0.00048 1.07495 D35 -1.02562 -0.00004 -0.00067 0.00069 0.00002 -1.02560 D36 -3.11732 -0.00001 -0.00066 0.00104 0.00038 -3.11694 D37 -3.12913 0.00000 -0.00040 0.00101 0.00061 -3.12852 D38 1.05397 -0.00004 -0.00037 0.00051 0.00015 1.05412 D39 -1.03774 -0.00001 -0.00035 0.00086 0.00051 -1.03723 D40 -1.06683 0.00005 0.00015 0.00056 0.00071 -1.06612 D41 3.11627 0.00002 0.00018 0.00007 0.00025 3.11652 D42 1.02457 0.00005 0.00019 0.00042 0.00061 1.02518 D43 -1.88006 0.00006 -0.01484 0.03480 0.01996 -1.86010 Item Value Threshold Converged? Maximum Force 0.001690 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.054052 0.001800 NO RMS Displacement 0.017910 0.001200 NO Predicted change in Energy=-3.134690D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.117983 2.233064 0.959551 2 6 0 -0.920410 1.521542 1.140782 3 1 0 -0.715409 0.999762 2.074493 4 1 0 -1.859380 2.061823 1.245239 5 6 0 -1.012060 0.545938 -0.014848 6 1 0 -1.342104 1.063852 -0.920260 7 6 0 0.284829 -0.205947 -0.353313 8 1 0 0.022342 -1.009147 -1.041409 9 6 0 1.054175 -0.753153 0.829739 10 1 0 0.332816 -1.289412 1.449132 11 1 0 1.435521 0.076021 1.424910 12 6 0 2.192308 -1.680674 0.423860 13 1 0 2.929398 -1.157641 -0.184823 14 1 0 1.820609 -2.529613 -0.151777 15 1 0 2.702668 -2.070610 1.303460 16 8 0 -2.012649 -0.389982 0.371239 17 8 0 -2.349331 -1.192043 -0.756929 18 1 0 -3.215398 -0.840769 -0.986422 19 8 0 1.113371 0.643027 -1.205193 20 8 0 1.740843 1.578610 -0.555831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087656 0.000000 3 H 1.766648 1.089081 0.000000 4 H 1.772964 1.088337 1.767570 0.000000 5 C 2.143647 1.515151 2.158542 2.145618 0.000000 6 H 2.529668 2.152951 3.060294 2.439858 1.094045 7 C 2.799043 2.582468 2.889369 3.506534 1.536819 8 H 3.812540 3.472049 3.780058 4.266203 2.131221 9 C 3.210654 3.028196 2.784521 4.072534 2.582691 10 H 3.584793 3.093076 2.594257 4.009746 2.705631 11 H 2.698661 2.778610 2.429354 3.851242 2.878260 12 C 4.576216 4.522961 4.285341 5.576479 3.926607 13 H 4.700319 4.874040 4.800366 5.944948 4.297228 14 H 5.260825 5.059225 4.883048 6.047748 4.183513 15 H 5.157126 5.104578 4.658855 6.155702 4.731117 16 O 3.288805 2.332189 2.552507 2.607434 1.423442 17 O 4.433573 3.606475 3.935817 3.851801 2.315071 18 H 4.777995 3.920775 4.359667 3.904374 2.778778 19 O 2.954754 3.226709 3.772008 4.105466 2.437992 20 O 2.485946 3.156584 3.645112 4.054498 2.989574 6 7 8 9 10 6 H 0.000000 7 C 2.140264 0.000000 8 H 2.484695 1.089727 0.000000 9 C 3.479390 1.513585 2.152070 0.000000 10 H 3.735937 2.103570 2.525418 1.091595 0.000000 11 H 3.767072 2.136744 3.042597 1.089579 1.755264 12 C 4.672381 2.533237 2.703093 1.523279 2.159162 13 H 4.870485 2.815644 3.034266 2.170117 3.070735 14 H 4.848331 2.792608 2.517346 2.169471 2.512874 15 H 5.579423 3.473875 3.716082 2.162784 2.499538 16 O 2.056997 2.416040 2.553454 3.122103 2.733502 17 O 2.475933 2.841494 2.395665 3.780740 3.474204 18 H 2.672301 3.613228 3.242581 4.640622 4.327011 19 O 2.507516 1.460458 1.986667 2.468556 3.374763 20 O 3.146799 2.312063 3.144124 2.797934 3.771997 11 12 13 14 15 11 H 0.000000 12 C 2.158889 0.000000 13 H 2.518894 1.089660 0.000000 14 H 3.069782 1.090970 1.764317 0.000000 15 H 2.495683 1.089135 1.760654 1.762506 0.000000 16 O 3.635555 4.398899 5.032130 4.421022 5.091931 17 O 4.549012 4.717998 5.309752 4.420826 5.526281 18 H 5.318466 5.651338 6.204957 5.376820 6.463712 19 O 2.709745 3.036034 2.753454 3.416945 4.022813 20 O 2.504861 3.433154 3.006223 4.128816 4.207003 16 17 18 19 20 16 O 0.000000 17 O 1.424577 0.000000 18 H 1.868972 0.962358 0.000000 19 O 3.650240 3.944456 4.581240 0.000000 20 O 4.338608 4.944339 5.532010 1.300273 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 -0.115290 2.232918 0.981958 2 6 0 -0.918194 1.519281 1.152440 3 1 0 -0.716350 0.987168 2.080993 4 1 0 -1.857638 2.058201 1.259623 5 6 0 -1.005593 0.556596 -0.014299 6 1 0 -1.332577 1.084507 -0.915036 7 6 0 0.292633 -0.191246 -0.356577 8 1 0 0.032726 -0.986775 -1.054492 9 6 0 1.057952 -0.751464 0.822991 10 1 0 0.334545 -1.294715 1.433843 11 1 0 1.437037 0.071095 1.428694 12 6 0 2.197696 -1.674207 0.410792 13 1 0 2.936799 -1.144296 -0.189442 14 1 0 1.828194 -2.516745 -0.175564 15 1 0 2.705059 -2.073828 1.287775 16 8 0 -2.007327 -0.383741 0.357833 17 8 0 -2.339889 -1.173243 -0.780371 18 1 0 -3.205223 -0.819585 -1.008967 19 8 0 1.123969 0.667310 -1.196041 20 8 0 1.748966 1.595710 -0.534105 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0056652 1.1550092 0.9623886 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 507.2420120963 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 = 507.2295767424 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r038.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001279 -0.000445 -0.000972 Ang= 0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862459895 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000019526 -0.000001703 -0.000010652 2 6 -0.000003877 -0.000069760 -0.000051112 3 1 -0.000035587 -0.000014630 -0.000061992 4 1 0.000024143 -0.000000599 -0.000015004 5 6 0.000214547 0.000056474 0.000070998 6 1 -0.000009115 0.000026982 0.000019256 7 6 0.000259292 -0.000053683 0.000134121 8 1 -0.000011161 0.000055164 0.000114799 9 6 -0.000028251 -0.000042314 0.000095338 10 1 0.000007239 -0.000061069 -0.000027436 11 1 -0.000036668 -0.000104879 -0.000105390 12 6 -0.000084628 0.000050717 -0.000063199 13 1 -0.000033256 0.000013943 0.000023082 14 1 -0.000003663 0.000016032 0.000011373 15 1 -0.000039103 0.000023999 0.000030322 16 8 -0.000075090 0.000018593 0.000102521 17 8 0.000021362 -0.000079318 -0.000046614 18 1 -0.000152150 -0.000028695 -0.000050551 19 8 -0.000353465 -0.000440376 -0.000489965 20 8 0.000358955 0.000635120 0.000320107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635120 RMS 0.000156963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000786892 RMS 0.000111689 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= -2.74D-05 DEPred=-3.13D-05 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 8.28D-02 DXNew= 7.5000D-01 2.4831D-01 Trust test= 8.73D-01 RLast= 8.28D-02 DXMaxT set to 4.46D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00291 0.00317 0.00424 0.00454 0.00518 Eigenvalues --- 0.00947 0.01230 0.03538 0.03957 0.04085 Eigenvalues --- 0.04707 0.04863 0.05263 0.05457 0.05525 Eigenvalues --- 0.05706 0.05771 0.07828 0.07912 0.08421 Eigenvalues --- 0.12229 0.15133 0.15986 0.16000 0.16000 Eigenvalues --- 0.16007 0.16082 0.16092 0.17085 0.18531 Eigenvalues --- 0.19849 0.21488 0.22056 0.24204 0.26833 Eigenvalues --- 0.28222 0.29290 0.29992 0.30783 0.33635 Eigenvalues --- 0.33959 0.34002 0.34130 0.34184 0.34262 Eigenvalues --- 0.34301 0.34310 0.34508 0.34861 0.35537 Eigenvalues --- 0.38473 0.41373 0.50948 0.57853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.05993729D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83175 0.11063 0.05763 Iteration 1 RMS(Cart)= 0.00298142 RMS(Int)= 0.00002158 Iteration 2 RMS(Cart)= 0.00002084 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05537 -0.00001 -0.00022 0.00024 0.00003 2.05540 R2 2.05806 -0.00005 -0.00026 0.00022 -0.00004 2.05802 R3 2.05666 -0.00002 -0.00023 0.00025 0.00002 2.05668 R4 2.86322 -0.00016 -0.00020 -0.00026 -0.00046 2.86276 R5 2.06745 0.00000 -0.00030 0.00034 0.00004 2.06748 R6 2.90417 -0.00002 -0.00027 0.00010 -0.00017 2.90399 R7 2.68992 0.00021 -0.00008 0.00058 0.00050 2.69042 R8 2.05929 -0.00011 -0.00021 0.00000 -0.00021 2.05908 R9 2.86026 -0.00010 -0.00035 0.00001 -0.00034 2.85992 R10 2.75987 0.00022 0.00017 0.00043 0.00060 2.76047 R11 2.06282 0.00001 -0.00021 0.00029 0.00009 2.06291 R12 2.05901 -0.00015 -0.00029 0.00004 -0.00025 2.05876 R13 2.87858 -0.00018 -0.00033 -0.00015 -0.00047 2.87811 R14 2.05916 -0.00003 -0.00023 0.00023 0.00000 2.05916 R15 2.06163 -0.00002 -0.00023 0.00027 0.00003 2.06167 R16 2.05817 0.00000 -0.00022 0.00029 0.00007 2.05823 R17 2.69206 0.00016 0.00028 0.00044 0.00072 2.69278 R18 1.81859 0.00014 -0.00048 0.00086 0.00039 1.81898 R19 2.45716 0.00079 -0.00032 0.00174 0.00141 2.45857 A1 1.89378 0.00004 0.00004 0.00022 0.00026 1.89404 A2 1.90471 -0.00001 -0.00004 0.00006 0.00002 1.90474 A3 1.91640 0.00000 0.00016 -0.00028 -0.00012 1.91628 A4 1.89436 0.00002 0.00005 0.00007 0.00012 1.89449 A5 1.93564 -0.00005 -0.00009 -0.00015 -0.00024 1.93540 A6 1.91842 0.00001 -0.00012 0.00009 -0.00003 1.91839 A7 1.92265 0.00000 -0.00014 0.00008 -0.00007 1.92258 A8 2.01746 -0.00004 0.00020 -0.00042 -0.00022 2.01724 A9 1.83279 -0.00006 0.00004 -0.00051 -0.00047 1.83232 A10 1.87960 0.00001 0.00009 0.00009 0.00019 1.87979 A11 1.90040 0.00000 -0.00030 0.00049 0.00019 1.90060 A12 1.90842 0.00010 0.00007 0.00032 0.00039 1.90881 A13 1.87172 0.00004 -0.00021 -0.00017 -0.00038 1.87134 A14 2.01936 -0.00003 0.00033 -0.00051 -0.00018 2.01919 A15 1.89949 -0.00016 0.00014 -0.00034 -0.00019 1.89930 A16 1.92785 -0.00008 -0.00039 -0.00017 -0.00057 1.92728 A17 1.76889 -0.00002 -0.00022 0.00009 -0.00012 1.76876 A18 1.95812 0.00024 0.00025 0.00112 0.00138 1.95950 A19 1.86003 0.00003 0.00008 -0.00001 0.00007 1.86010 A20 1.90681 0.00001 -0.00008 0.00010 0.00002 1.90683 A21 1.97322 -0.00006 -0.00004 -0.00035 -0.00039 1.97283 A22 1.87045 0.00002 0.00010 0.00036 0.00046 1.87091 A23 1.92390 -0.00002 -0.00006 -0.00014 -0.00020 1.92370 A24 1.92561 0.00002 0.00001 0.00008 0.00009 1.92570 A25 1.94119 -0.00003 -0.00014 0.00007 -0.00007 1.94111 A26 1.93890 0.00000 -0.00008 0.00014 0.00005 1.93895 A27 1.93149 -0.00007 0.00006 -0.00058 -0.00052 1.93097 A28 1.88519 0.00002 0.00005 0.00016 0.00021 1.88540 A29 1.88179 0.00005 0.00006 0.00016 0.00022 1.88202 A30 1.88303 0.00003 0.00006 0.00008 0.00014 1.88316 A31 1.89813 0.00024 0.00010 0.00004 0.00015 1.89827 A32 1.76811 0.00011 -0.00007 -0.00003 -0.00010 1.76801 A33 1.98312 0.00019 0.00054 -0.00049 0.00005 1.98317 D1 -1.17347 -0.00001 0.00033 -0.00125 -0.00093 -1.17439 D2 0.96161 -0.00003 0.00049 -0.00137 -0.00089 0.96072 D3 3.06607 0.00003 0.00072 -0.00158 -0.00086 3.06521 D4 3.01690 -0.00002 0.00023 -0.00125 -0.00101 3.01588 D5 -1.13121 -0.00004 0.00039 -0.00137 -0.00098 -1.13219 D6 0.97325 0.00002 0.00063 -0.00157 -0.00095 0.97230 D7 0.92204 -0.00001 0.00030 -0.00130 -0.00099 0.92105 D8 3.05712 -0.00003 0.00046 -0.00142 -0.00096 3.05616 D9 -1.12161 0.00003 0.00070 -0.00163 -0.00093 -1.12254 D10 2.93326 -0.00001 0.00155 -0.00233 -0.00079 2.93247 D11 0.77349 0.00010 0.00200 -0.00162 0.00038 0.77388 D12 -1.44964 -0.00008 0.00126 -0.00245 -0.00119 -1.45083 D13 -1.19210 -0.00003 0.00157 -0.00245 -0.00088 -1.19298 D14 2.93132 0.00007 0.00203 -0.00174 0.00029 2.93161 D15 0.70819 -0.00010 0.00129 -0.00257 -0.00128 0.70690 D16 0.87033 0.00002 0.00131 -0.00164 -0.00033 0.87000 D17 -1.28944 0.00012 0.00177 -0.00092 0.00084 -1.28860 D18 2.77061 -0.00005 0.00103 -0.00176 -0.00073 2.76988 D19 2.94834 -0.00002 -0.00091 0.00033 -0.00058 2.94776 D20 0.88955 0.00002 -0.00062 0.00028 -0.00035 0.88920 D21 -1.15983 -0.00004 -0.00061 -0.00030 -0.00091 -1.16074 D22 0.85618 0.00003 -0.00065 0.00093 0.00028 0.85646 D23 -1.15929 -0.00002 -0.00076 0.00046 -0.00030 -1.15959 D24 2.97240 -0.00001 -0.00069 0.00054 -0.00016 2.97224 D25 -1.27396 0.00007 -0.00030 0.00167 0.00138 -1.27258 D26 2.99376 0.00003 -0.00041 0.00121 0.00080 2.99456 D27 0.84226 0.00003 -0.00034 0.00128 0.00094 0.84320 D28 3.04969 0.00000 0.00006 0.00102 0.00108 3.05077 D29 1.03422 -0.00005 -0.00005 0.00055 0.00050 1.03472 D30 -1.11727 -0.00004 0.00002 0.00063 0.00065 -1.11663 D31 1.35681 -0.00004 -0.00154 -0.00238 -0.00392 1.35289 D32 -2.95725 -0.00006 -0.00182 -0.00264 -0.00447 -2.96172 D33 -0.90069 -0.00006 -0.00230 -0.00230 -0.00459 -0.90529 D34 1.07495 0.00001 -0.00022 0.00075 0.00053 1.07548 D35 -1.02560 0.00000 -0.00013 0.00041 0.00027 -1.02532 D36 -3.11694 0.00000 -0.00019 0.00061 0.00042 -3.11652 D37 -3.12852 0.00000 -0.00018 0.00041 0.00023 -3.12830 D38 1.05412 -0.00002 -0.00010 0.00007 -0.00003 1.05409 D39 -1.03723 -0.00001 -0.00015 0.00027 0.00011 -1.03711 D40 -1.06612 0.00002 -0.00009 0.00081 0.00072 -1.06540 D41 3.11652 0.00000 -0.00001 0.00047 0.00046 3.11699 D42 1.02518 0.00001 -0.00007 0.00067 0.00061 1.02578 D43 -1.86010 -0.00010 -0.00625 -0.00967 -0.01592 -1.87602 Item Value Threshold Converged? Maximum Force 0.000787 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.014011 0.001800 NO RMS Displacement 0.002980 0.001200 NO Predicted change in Energy=-2.684886D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.116092 2.232149 0.960487 2 6 0 -0.919517 1.521387 1.140355 3 1 0 -0.716372 0.998627 2.073900 4 1 0 -1.858076 2.062596 1.243816 5 6 0 -1.010611 0.546713 -0.015782 6 1 0 -1.339844 1.065384 -0.921080 7 6 0 0.286361 -0.205186 -0.353485 8 1 0 0.023843 -1.008232 -1.041573 9 6 0 1.053978 -0.753520 0.829938 10 1 0 0.331770 -1.290360 1.447919 11 1 0 1.435042 0.074944 1.426035 12 6 0 2.191884 -1.680979 0.424226 13 1 0 2.929968 -1.157464 -0.182838 14 1 0 1.820413 -2.529082 -0.152824 15 1 0 2.700691 -2.072047 1.304269 16 8 0 -2.012103 -0.388941 0.369585 17 8 0 -2.349453 -1.190269 -0.759387 18 1 0 -3.221820 -0.848183 -0.979569 19 8 0 1.115112 0.643870 -1.205628 20 8 0 1.738980 1.583241 -0.556765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087671 0.000000 3 H 1.766805 1.089060 0.000000 4 H 1.773000 1.088349 1.767642 0.000000 5 C 2.143352 1.514906 2.158141 2.145387 0.000000 6 H 2.529665 2.152702 3.059914 2.439215 1.094065 7 C 2.798052 2.582006 2.889090 3.506111 1.536727 8 H 3.811548 3.471269 3.779097 4.265514 2.130774 9 C 3.209413 3.027580 2.784170 4.072084 2.582320 10 H 3.584166 3.092934 2.594209 4.009913 2.705410 11 H 2.697460 2.778086 2.429301 3.850791 2.877954 12 C 4.574594 4.522036 4.284819 5.575685 3.925836 13 H 4.698420 4.872947 4.799728 5.943862 4.296543 14 H 5.259167 5.058244 4.882450 6.046933 4.182582 15 H 5.155440 5.103483 4.658078 6.154777 4.730137 16 O 3.288485 2.331776 2.551265 2.607304 1.423707 17 O 4.433826 3.606496 3.935192 3.851675 2.315719 18 H 4.785166 3.925499 4.360236 3.908437 2.786408 19 O 2.954750 3.226978 3.772994 4.105168 2.438005 20 O 2.482827 3.154624 3.645672 4.051011 2.987859 6 7 8 9 10 6 H 0.000000 7 C 2.140339 0.000000 8 H 2.484762 1.089617 0.000000 9 C 3.479204 1.513406 2.151421 0.000000 10 H 3.735770 2.103503 2.524279 1.091642 0.000000 11 H 3.766950 2.136501 3.042014 1.089447 1.755490 12 C 4.671773 2.532552 2.702140 1.523028 2.158832 13 H 4.870046 2.815069 3.034017 2.169844 3.070450 14 H 4.847435 2.791787 2.516054 2.169301 2.512542 15 H 5.578670 3.473083 3.714861 2.162213 2.498690 16 O 2.057379 2.416513 2.553422 3.121810 2.732966 17 O 2.476575 2.843002 2.396935 3.781540 3.474360 18 H 2.684584 3.621155 3.250198 4.643892 4.326225 19 O 2.507079 1.460777 1.986762 2.469810 3.375823 20 O 3.143256 2.312984 3.145230 2.802254 3.775789 11 12 13 14 15 11 H 0.000000 12 C 2.158634 0.000000 13 H 2.518353 1.089662 0.000000 14 H 3.069570 1.090989 1.764469 0.000000 15 H 2.495248 1.089171 1.760828 1.762637 0.000000 16 O 3.635119 4.398393 5.031885 4.420555 5.090865 17 O 4.549642 4.718631 5.310911 4.421326 5.526315 18 H 5.322168 5.654413 6.210872 5.378945 6.464510 19 O 2.711399 3.036575 2.754016 3.416646 4.023661 20 O 2.509748 3.438401 3.011600 4.132917 4.213011 16 17 18 19 20 16 O 0.000000 17 O 1.424960 0.000000 18 H 1.869368 0.962563 0.000000 19 O 3.650680 3.945428 4.591982 0.000000 20 O 4.338001 4.944563 5.540770 1.301020 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 -0.112173 2.230257 0.985649 2 6 0 -0.916370 1.517639 1.154382 3 1 0 -0.716314 0.983557 2.082168 4 1 0 -1.855089 2.057871 1.261437 5 6 0 -1.004118 0.557052 -0.013741 6 1 0 -1.330350 1.086746 -0.913727 7 6 0 0.293686 -0.191139 -0.356444 8 1 0 0.033094 -0.985716 -1.055016 9 6 0 1.057418 -0.754005 0.822664 10 1 0 0.333112 -1.298041 1.431835 11 1 0 1.436852 0.067060 1.429933 12 6 0 2.196319 -1.676869 0.409335 13 1 0 2.936462 -1.146295 -0.189031 14 1 0 1.826412 -2.517806 -0.179096 15 1 0 2.702241 -2.078724 1.286175 16 8 0 -2.007094 -0.382860 0.357133 17 8 0 -2.341131 -1.170360 -0.782504 18 1 0 -3.212700 -0.825344 -1.001270 19 8 0 1.125362 0.667885 -1.195646 20 8 0 1.747467 1.599130 -0.533512 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0037147 1.1551658 0.9622207 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 507.1765656763 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 = 507.1641333772 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r038.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000611 -0.000047 0.000234 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862462221 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000036520 -0.000011078 0.000015630 2 6 -0.000021172 0.000028346 0.000021184 3 1 -0.000025278 0.000009748 -0.000028461 4 1 0.000032800 -0.000006037 0.000002899 5 6 -0.000027499 0.000030564 -0.000015323 6 1 -0.000018676 -0.000048812 0.000038718 7 6 0.000048233 0.000054103 -0.000027794 8 1 0.000013260 0.000006920 0.000005791 9 6 0.000025990 0.000016268 -0.000026954 10 1 0.000005624 0.000009520 -0.000039278 11 1 -0.000001350 -0.000031579 -0.000019879 12 6 0.000024629 -0.000012477 0.000010998 13 1 -0.000024882 -0.000010445 0.000019887 14 1 0.000012313 0.000028219 0.000016848 15 1 -0.000003259 -0.000000036 -0.000021293 16 8 0.000004154 0.000023026 -0.000020453 17 8 -0.000072423 0.000029461 -0.000033172 18 1 0.000118524 -0.000017497 0.000035859 19 8 -0.000087303 -0.000146877 0.000006158 20 8 0.000032836 0.000048664 0.000058637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146877 RMS 0.000038050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125486 RMS 0.000031067 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= -2.33D-06 DEPred=-2.68D-06 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 7.5000D-01 5.5353D-02 Trust test= 8.67D-01 RLast= 1.85D-02 DXMaxT set to 4.46D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00298 0.00317 0.00417 0.00453 0.00558 Eigenvalues --- 0.00932 0.01234 0.03528 0.03941 0.04064 Eigenvalues --- 0.04703 0.04831 0.05282 0.05466 0.05528 Eigenvalues --- 0.05702 0.05772 0.07828 0.07936 0.08415 Eigenvalues --- 0.12232 0.15158 0.15938 0.16000 0.16002 Eigenvalues --- 0.16014 0.16090 0.16133 0.17130 0.18414 Eigenvalues --- 0.20358 0.21620 0.22142 0.24103 0.26721 Eigenvalues --- 0.28404 0.29303 0.30044 0.31467 0.33913 Eigenvalues --- 0.33963 0.34005 0.34112 0.34190 0.34259 Eigenvalues --- 0.34301 0.34371 0.34543 0.34976 0.35505 Eigenvalues --- 0.38442 0.42720 0.52087 0.54150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.72995207D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86263 0.11233 0.01502 0.01002 Iteration 1 RMS(Cart)= 0.00102882 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05540 -0.00003 -0.00004 -0.00004 -0.00008 2.05532 R2 2.05802 -0.00003 -0.00003 -0.00005 -0.00009 2.05794 R3 2.05668 -0.00003 -0.00004 -0.00004 -0.00008 2.05661 R4 2.86276 0.00002 0.00003 0.00000 0.00003 2.86279 R5 2.06748 -0.00005 -0.00005 -0.00006 -0.00012 2.06737 R6 2.90399 0.00006 -0.00002 0.00022 0.00020 2.90419 R7 2.69042 -0.00006 -0.00008 -0.00001 -0.00009 2.69033 R8 2.05908 -0.00001 0.00000 -0.00004 -0.00004 2.05903 R9 2.85992 -0.00003 -0.00001 -0.00009 -0.00010 2.85983 R10 2.76047 -0.00013 -0.00005 -0.00022 -0.00027 2.76020 R11 2.06291 -0.00003 -0.00004 -0.00002 -0.00007 2.06284 R12 2.05876 -0.00004 -0.00001 -0.00010 -0.00011 2.05865 R13 2.87811 0.00000 0.00001 -0.00006 -0.00004 2.87806 R14 2.05916 -0.00003 -0.00004 -0.00005 -0.00008 2.05908 R15 2.06167 -0.00003 -0.00004 -0.00004 -0.00008 2.06159 R16 2.05823 -0.00002 -0.00004 0.00000 -0.00004 2.05820 R17 2.69278 -0.00003 -0.00005 0.00002 -0.00003 2.69275 R18 1.81898 -0.00012 -0.00013 -0.00003 -0.00016 1.81882 R19 2.45857 0.00008 -0.00024 0.00046 0.00022 2.45879 A1 1.89404 0.00000 -0.00003 0.00011 0.00008 1.89412 A2 1.90474 -0.00002 -0.00001 -0.00011 -0.00012 1.90461 A3 1.91628 0.00002 0.00004 0.00008 0.00012 1.91640 A4 1.89449 -0.00001 -0.00001 -0.00006 -0.00007 1.89442 A5 1.93540 -0.00001 0.00002 -0.00008 -0.00006 1.93533 A6 1.91839 0.00001 -0.00002 0.00007 0.00005 1.91844 A7 1.92258 -0.00001 -0.00001 0.00004 0.00003 1.92262 A8 2.01724 0.00008 0.00007 0.00037 0.00044 2.01768 A9 1.83232 -0.00001 0.00007 -0.00012 -0.00005 1.83227 A10 1.87979 -0.00002 -0.00001 -0.00002 -0.00003 1.87975 A11 1.90060 0.00000 -0.00008 -0.00025 -0.00033 1.90027 A12 1.90881 -0.00003 -0.00005 -0.00006 -0.00010 1.90871 A13 1.87134 -0.00002 0.00002 -0.00016 -0.00015 1.87119 A14 2.01919 0.00006 0.00008 0.00024 0.00032 2.01950 A15 1.89930 0.00001 0.00006 0.00009 0.00015 1.89945 A16 1.92728 -0.00002 0.00002 -0.00029 -0.00027 1.92700 A17 1.76876 0.00001 -0.00002 -0.00012 -0.00014 1.76862 A18 1.95950 -0.00004 -0.00015 0.00017 0.00003 1.95952 A19 1.86010 -0.00003 0.00000 -0.00022 -0.00022 1.85988 A20 1.90683 0.00000 -0.00002 0.00011 0.00010 1.90692 A21 1.97283 0.00003 0.00005 0.00004 0.00009 1.97291 A22 1.87091 0.00001 -0.00005 0.00018 0.00014 1.87104 A23 1.92370 0.00000 0.00002 -0.00007 -0.00005 1.92365 A24 1.92570 -0.00002 -0.00001 -0.00004 -0.00005 1.92565 A25 1.94111 -0.00001 -0.00001 -0.00004 -0.00006 1.94106 A26 1.93895 0.00000 -0.00002 -0.00001 -0.00003 1.93892 A27 1.93097 0.00002 0.00008 0.00000 0.00007 1.93104 A28 1.88540 0.00000 -0.00002 0.00002 0.00000 1.88540 A29 1.88202 0.00000 -0.00002 0.00004 0.00002 1.88204 A30 1.88316 -0.00001 -0.00001 0.00000 -0.00001 1.88315 A31 1.89827 -0.00007 -0.00001 -0.00017 -0.00017 1.89810 A32 1.76801 -0.00005 0.00000 -0.00022 -0.00022 1.76779 A33 1.98317 -0.00005 0.00008 -0.00020 -0.00012 1.98304 D1 -1.17439 -0.00001 0.00018 -0.00110 -0.00092 -1.17532 D2 0.96072 0.00001 0.00020 -0.00082 -0.00061 0.96010 D3 3.06521 0.00000 0.00023 -0.00076 -0.00052 3.06468 D4 3.01588 -0.00002 0.00017 -0.00124 -0.00106 3.01482 D5 -1.13219 0.00000 0.00020 -0.00096 -0.00075 -1.13294 D6 0.97230 0.00000 0.00023 -0.00089 -0.00066 0.97164 D7 0.92105 -0.00001 0.00018 -0.00115 -0.00096 0.92008 D8 3.05616 0.00001 0.00021 -0.00087 -0.00066 3.05550 D9 -1.12254 0.00000 0.00024 -0.00081 -0.00057 -1.12310 D10 2.93247 0.00000 0.00027 0.00065 0.00092 2.93340 D11 0.77388 0.00000 0.00019 0.00099 0.00118 0.77506 D12 -1.45083 0.00000 0.00028 0.00048 0.00076 -1.45007 D13 -1.19298 0.00002 0.00030 0.00095 0.00125 -1.19173 D14 2.93161 0.00002 0.00021 0.00129 0.00150 2.93312 D15 0.70690 0.00002 0.00030 0.00078 0.00109 0.70799 D16 0.87000 -0.00001 0.00018 0.00060 0.00078 0.87078 D17 -1.28860 -0.00001 0.00009 0.00095 0.00104 -1.28756 D18 2.76988 -0.00001 0.00018 0.00043 0.00062 2.77050 D19 2.94776 -0.00002 -0.00006 0.00033 0.00027 2.94803 D20 0.88920 0.00000 -0.00005 0.00046 0.00042 0.88962 D21 -1.16074 0.00004 0.00004 0.00067 0.00070 -1.16003 D22 0.85646 -0.00001 -0.00015 0.00019 0.00004 0.85649 D23 -1.15959 -0.00001 -0.00009 0.00003 -0.00005 -1.15964 D24 2.97224 -0.00001 -0.00009 -0.00003 -0.00012 2.97212 D25 -1.27258 -0.00001 -0.00024 0.00046 0.00022 -1.27237 D26 2.99456 -0.00001 -0.00018 0.00031 0.00013 2.99468 D27 0.84320 -0.00001 -0.00018 0.00024 0.00006 0.84326 D28 3.05077 0.00002 -0.00013 0.00067 0.00054 3.05131 D29 1.03472 0.00002 -0.00007 0.00052 0.00045 1.03517 D30 -1.11663 0.00002 -0.00008 0.00046 0.00038 -1.11625 D31 1.35289 0.00003 0.00035 -0.00006 0.00029 1.35318 D32 -2.96172 0.00001 0.00038 -0.00027 0.00011 -2.96161 D33 -0.90529 -0.00002 0.00032 -0.00060 -0.00027 -0.90556 D34 1.07548 0.00001 -0.00011 0.00032 0.00021 1.07569 D35 -1.02532 0.00001 -0.00006 0.00033 0.00027 -1.02505 D36 -3.11652 0.00001 -0.00009 0.00034 0.00025 -3.11627 D37 -3.12830 -0.00001 -0.00006 0.00002 -0.00004 -3.12834 D38 1.05409 0.00000 -0.00001 0.00002 0.00001 1.05410 D39 -1.03711 0.00000 -0.00004 0.00004 0.00000 -1.03712 D40 -1.06540 -0.00001 -0.00011 0.00017 0.00006 -1.06534 D41 3.11699 0.00000 -0.00006 0.00018 0.00012 3.11710 D42 1.02578 0.00000 -0.00009 0.00019 0.00010 1.02588 D43 -1.87602 0.00002 0.00118 0.00169 0.00287 -1.87315 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.004103 0.001800 NO RMS Displacement 0.001029 0.001200 YES Predicted change in Energy=-2.263660D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.116716 2.233064 0.960103 2 6 0 -0.920113 1.522359 1.140070 3 1 0 -0.717426 1.000226 2.074011 4 1 0 -1.858664 2.063635 1.242820 5 6 0 -1.010741 0.546841 -0.015413 6 1 0 -1.340555 1.064603 -0.920946 7 6 0 0.286383 -0.204987 -0.353171 8 1 0 0.023814 -1.007836 -1.041435 9 6 0 1.054035 -0.753998 0.829852 10 1 0 0.331716 -1.291165 1.447356 11 1 0 1.435196 0.074003 1.426423 12 6 0 2.191832 -1.681351 0.423677 13 1 0 2.929992 -1.157528 -0.182950 14 1 0 1.820292 -2.528963 -0.153972 15 1 0 2.700506 -2.073115 1.303461 16 8 0 -2.011798 -0.388932 0.370625 17 8 0 -2.348384 -1.191324 -0.757796 18 1 0 -3.219649 -0.847949 -0.979960 19 8 0 1.115157 0.643953 -1.205160 20 8 0 1.739278 1.583112 -0.555995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087629 0.000000 3 H 1.766786 1.089013 0.000000 4 H 1.772856 1.088309 1.767524 0.000000 5 C 2.143422 1.514922 2.158074 2.145411 0.000000 6 H 2.530105 2.152696 3.059771 2.438931 1.094004 7 C 2.798441 2.582465 2.889876 3.506432 1.536833 8 H 3.811736 3.471577 3.779914 4.265616 2.130738 9 C 3.210944 3.029075 2.786271 4.073501 2.582625 10 H 3.585902 3.094740 2.596895 4.011768 2.705577 11 H 2.699524 2.779786 2.431263 3.852514 2.878381 12 C 4.576002 4.523403 4.286985 5.576956 3.926081 13 H 4.699480 4.873959 4.801398 5.944740 4.296779 14 H 5.260234 5.059404 4.884576 6.047950 4.182644 15 H 5.157307 5.105194 4.660626 6.156493 4.730428 16 O 3.288416 2.331706 2.550819 2.607538 1.423661 17 O 4.433729 3.606373 3.934723 3.851888 2.315521 18 H 4.783793 3.924379 4.359313 3.907730 2.784792 19 O 2.954851 3.227076 3.773360 4.105084 2.438108 20 O 2.483084 3.154788 3.645830 4.051151 2.988091 6 7 8 9 10 6 H 0.000000 7 C 2.140363 0.000000 8 H 2.484155 1.089594 0.000000 9 C 3.479463 1.513356 2.151163 0.000000 10 H 3.735637 2.103267 2.523719 1.091606 0.000000 11 H 3.767788 2.136484 3.041824 1.089388 1.755503 12 C 4.671834 2.532564 2.701939 1.523005 2.158749 13 H 4.870326 2.815133 3.034019 2.169750 3.070308 14 H 4.846949 2.791669 2.515700 2.169230 2.512419 15 H 5.578838 3.473085 3.714570 2.162231 2.498663 16 O 2.057057 2.416475 2.553561 3.121457 2.732294 17 O 2.476195 2.842284 2.396131 3.779992 3.472117 18 H 2.681852 3.619189 3.247984 4.642049 4.324407 19 O 2.507637 1.460634 1.986515 2.469671 3.375545 20 O 3.144426 2.312864 3.145072 2.802179 3.775726 11 12 13 14 15 11 H 0.000000 12 C 2.158534 0.000000 13 H 2.518167 1.089618 0.000000 14 H 3.069426 1.090947 1.764400 0.000000 15 H 2.495245 1.089150 1.760790 1.762578 0.000000 16 O 3.634664 4.398144 5.031746 4.420390 5.090429 17 O 4.548334 4.716945 5.309693 4.419473 5.524276 18 H 5.320551 5.652335 6.208796 5.376715 6.462451 19 O 2.711549 3.036343 2.753883 3.416081 4.023552 20 O 2.509952 3.438209 3.011323 4.132474 4.213019 16 17 18 19 20 16 O 0.000000 17 O 1.424941 0.000000 18 H 1.869140 0.962479 0.000000 19 O 3.650725 3.945186 4.589883 0.000000 20 O 4.337989 4.944411 5.539021 1.301138 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 -0.113760 2.231490 0.984289 2 6 0 -0.917847 1.518806 1.152994 3 1 0 -0.718505 0.985631 2.081400 4 1 0 -1.856710 2.058946 1.258828 5 6 0 -1.004474 0.557043 -0.014266 6 1 0 -1.331044 1.085526 -0.914767 7 6 0 0.293771 -0.190899 -0.356316 8 1 0 0.033568 -0.985513 -1.054955 9 6 0 1.057193 -0.753968 0.822831 10 1 0 0.332652 -1.298315 1.431379 11 1 0 1.436314 0.066866 1.430502 12 6 0 2.196340 -1.676593 0.409730 13 1 0 2.936682 -1.145720 -0.188045 14 1 0 1.826771 -2.517262 -0.179218 15 1 0 2.701869 -2.078806 1.286606 16 8 0 -2.006968 -0.383107 0.357133 17 8 0 -2.339633 -1.172046 -0.781887 18 1 0 -3.210079 -0.825957 -1.003048 19 8 0 1.125621 0.667961 -1.195265 20 8 0 1.747524 1.599292 -0.532831 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0034637 1.1555685 0.9621526 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 507.1836857735 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 = 507.1712537576 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r038.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000164 0.000147 -0.000131 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862462460 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000008186 -0.000002057 0.000010376 2 6 0.000014095 0.000001071 -0.000007272 3 1 0.000000769 -0.000010178 -0.000001058 4 1 0.000002293 -0.000003120 -0.000001343 5 6 0.000012217 0.000005001 0.000010392 6 1 0.000006214 -0.000003797 -0.000000267 7 6 0.000026550 0.000045777 -0.000053362 8 1 -0.000010774 -0.000004760 0.000000617 9 6 -0.000010425 0.000017858 0.000004859 10 1 -0.000001299 0.000004706 -0.000005924 11 1 -0.000002870 0.000004285 0.000010791 12 6 0.000013959 -0.000002023 0.000002402 13 1 -0.000000759 -0.000001508 0.000004170 14 1 0.000004755 0.000005250 0.000001647 15 1 -0.000002016 0.000001597 -0.000006908 16 8 0.000013787 -0.000018056 -0.000020866 17 8 -0.000048022 0.000017776 0.000007289 18 1 0.000024418 -0.000023573 -0.000008773 19 8 -0.000027994 -0.000025619 0.000049026 20 8 -0.000006712 -0.000008632 0.000004204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053362 RMS 0.000016582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070348 RMS 0.000013346 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.39D-07 DEPred=-2.26D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.14D-03 DXMaxT set to 4.46D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00306 0.00317 0.00395 0.00454 0.00571 Eigenvalues --- 0.00975 0.01245 0.03487 0.03954 0.04023 Eigenvalues --- 0.04703 0.04858 0.05460 0.05525 0.05582 Eigenvalues --- 0.05768 0.05829 0.07839 0.07945 0.08430 Eigenvalues --- 0.12117 0.15547 0.15715 0.15997 0.16000 Eigenvalues --- 0.16016 0.16111 0.16246 0.17132 0.18647 Eigenvalues --- 0.21319 0.21681 0.22327 0.24177 0.26815 Eigenvalues --- 0.29278 0.29665 0.29970 0.32261 0.32698 Eigenvalues --- 0.33960 0.33972 0.34007 0.34177 0.34194 Eigenvalues --- 0.34264 0.34305 0.34444 0.34550 0.36290 Eigenvalues --- 0.38222 0.42832 0.52071 0.53257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.28697550D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81028 0.16743 0.02168 0.00031 0.00030 Iteration 1 RMS(Cart)= 0.00041913 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05532 -0.00001 0.00001 -0.00004 -0.00003 2.05529 R2 2.05794 0.00000 0.00002 -0.00002 -0.00001 2.05793 R3 2.05661 0.00000 0.00001 -0.00004 -0.00002 2.05658 R4 2.86279 -0.00001 0.00000 -0.00001 -0.00001 2.86278 R5 2.06737 0.00000 0.00002 -0.00004 -0.00002 2.06735 R6 2.90419 -0.00003 -0.00004 -0.00001 -0.00005 2.90415 R7 2.69033 0.00002 0.00001 0.00002 0.00002 2.69035 R8 2.05903 0.00001 0.00001 0.00000 0.00001 2.05904 R9 2.85983 0.00000 0.00002 -0.00004 -0.00001 2.85981 R10 2.76020 -0.00007 0.00004 -0.00027 -0.00023 2.75997 R11 2.06284 0.00000 0.00001 -0.00003 -0.00002 2.06282 R12 2.05865 0.00001 0.00003 -0.00002 0.00000 2.05865 R13 2.87806 0.00001 0.00002 0.00001 0.00002 2.87809 R14 2.05908 0.00000 0.00001 -0.00004 -0.00002 2.05906 R15 2.06159 0.00000 0.00001 -0.00004 -0.00002 2.06157 R16 2.05820 -0.00001 0.00001 -0.00003 -0.00002 2.05817 R17 2.69275 0.00000 -0.00001 -0.00004 -0.00005 2.69270 R18 1.81882 -0.00003 0.00002 -0.00008 -0.00006 1.81876 R19 2.45879 -0.00001 -0.00007 0.00009 0.00002 2.45881 A1 1.89412 0.00000 -0.00002 0.00002 0.00000 1.89412 A2 1.90461 0.00000 0.00002 -0.00005 -0.00003 1.90458 A3 1.91640 0.00001 -0.00002 0.00011 0.00009 1.91648 A4 1.89442 0.00001 0.00001 -0.00001 0.00000 1.89442 A5 1.93533 -0.00001 0.00002 -0.00010 -0.00009 1.93525 A6 1.91844 0.00000 -0.00001 0.00004 0.00003 1.91847 A7 1.92262 0.00001 -0.00001 0.00008 0.00007 1.92269 A8 2.01768 -0.00003 -0.00008 -0.00002 -0.00010 2.01758 A9 1.83227 0.00001 0.00002 -0.00002 0.00000 1.83227 A10 1.87975 0.00001 0.00000 0.00001 0.00001 1.87977 A11 1.90027 0.00000 0.00006 -0.00005 0.00000 1.90027 A12 1.90871 0.00001 0.00001 0.00001 0.00002 1.90873 A13 1.87119 0.00000 0.00004 -0.00003 0.00001 1.87120 A14 2.01950 -0.00003 -0.00006 -0.00008 -0.00013 2.01937 A15 1.89945 0.00002 -0.00002 0.00004 0.00002 1.89947 A16 1.92700 0.00001 0.00006 0.00000 0.00007 1.92707 A17 1.76862 0.00000 0.00003 0.00010 0.00013 1.76875 A18 1.95952 0.00000 -0.00003 -0.00002 -0.00005 1.95947 A19 1.85988 -0.00001 0.00004 -0.00014 -0.00010 1.85978 A20 1.90692 0.00000 -0.00002 0.00006 0.00004 1.90697 A21 1.97291 0.00001 -0.00001 0.00005 0.00004 1.97296 A22 1.87104 0.00000 -0.00004 0.00003 -0.00001 1.87103 A23 1.92365 0.00000 0.00001 0.00000 0.00002 1.92366 A24 1.92565 0.00000 0.00001 -0.00001 0.00000 1.92565 A25 1.94106 0.00000 0.00001 0.00000 0.00001 1.94107 A26 1.93892 0.00000 0.00000 -0.00001 -0.00001 1.93892 A27 1.93104 0.00000 0.00000 0.00003 0.00003 1.93107 A28 1.88540 0.00000 0.00000 -0.00001 -0.00001 1.88539 A29 1.88204 0.00000 -0.00001 0.00000 -0.00001 1.88203 A30 1.88315 0.00000 0.00000 -0.00002 -0.00002 1.88313 A31 1.89810 0.00006 0.00003 0.00016 0.00019 1.89829 A32 1.76779 0.00003 0.00004 0.00013 0.00017 1.76796 A33 1.98304 -0.00002 0.00002 -0.00008 -0.00006 1.98299 D1 -1.17532 0.00000 0.00020 -0.00038 -0.00018 -1.17550 D2 0.96010 0.00000 0.00014 -0.00032 -0.00018 0.95992 D3 3.06468 0.00000 0.00012 -0.00034 -0.00022 3.06446 D4 3.01482 0.00000 0.00022 -0.00041 -0.00018 3.01464 D5 -1.13294 0.00000 0.00017 -0.00035 -0.00018 -1.13312 D6 0.97164 0.00000 0.00015 -0.00037 -0.00022 0.97142 D7 0.92008 0.00000 0.00021 -0.00036 -0.00015 0.91993 D8 3.05550 0.00000 0.00015 -0.00030 -0.00015 3.05535 D9 -1.12310 0.00000 0.00013 -0.00032 -0.00019 -1.12329 D10 2.93340 -0.00001 -0.00016 -0.00028 -0.00044 2.93296 D11 0.77506 -0.00001 -0.00023 -0.00021 -0.00044 0.77462 D12 -1.45007 0.00001 -0.00012 -0.00016 -0.00028 -1.45035 D13 -1.19173 -0.00001 -0.00022 -0.00019 -0.00040 -1.19213 D14 2.93312 -0.00001 -0.00029 -0.00011 -0.00040 2.93271 D15 0.70799 0.00000 -0.00018 -0.00007 -0.00024 0.70775 D16 0.87078 0.00000 -0.00014 -0.00024 -0.00038 0.87040 D17 -1.28756 0.00000 -0.00021 -0.00017 -0.00038 -1.28794 D18 2.77050 0.00001 -0.00010 -0.00012 -0.00022 2.77028 D19 2.94803 0.00001 -0.00004 -0.00012 -0.00016 2.94787 D20 0.88962 -0.00001 -0.00007 -0.00017 -0.00024 0.88938 D21 -1.16003 -0.00002 -0.00012 -0.00016 -0.00027 -1.16030 D22 0.85649 0.00000 -0.00002 0.00039 0.00038 0.85687 D23 -1.15964 0.00000 0.00001 0.00041 0.00042 -1.15922 D24 2.97212 0.00000 0.00002 0.00034 0.00036 2.97248 D25 -1.27237 0.00000 -0.00007 0.00049 0.00042 -1.27195 D26 2.99468 0.00001 -0.00004 0.00050 0.00046 2.99514 D27 0.84326 0.00001 -0.00003 0.00043 0.00040 0.84366 D28 3.05131 -0.00001 -0.00013 0.00037 0.00025 3.05156 D29 1.03517 0.00000 -0.00010 0.00039 0.00029 1.03546 D30 -1.11625 0.00000 -0.00009 0.00031 0.00023 -1.11602 D31 1.35318 -0.00001 0.00003 0.00005 0.00008 1.35327 D32 -2.96161 0.00000 0.00007 0.00008 0.00016 -2.96145 D33 -0.90556 0.00002 0.00015 0.00014 0.00028 -0.90528 D34 1.07569 0.00000 -0.00005 0.00016 0.00011 1.07580 D35 -1.02505 0.00000 -0.00006 0.00018 0.00012 -1.02493 D36 -3.11627 0.00000 -0.00006 0.00019 0.00013 -3.11614 D37 -3.12834 0.00000 0.00000 0.00002 0.00003 -3.12831 D38 1.05410 0.00000 0.00000 0.00004 0.00004 1.05414 D39 -1.03712 0.00000 0.00000 0.00005 0.00005 -1.03707 D40 -1.06534 0.00000 -0.00003 0.00005 0.00003 -1.06531 D41 3.11710 0.00000 -0.00003 0.00007 0.00004 3.11714 D42 1.02588 0.00000 -0.00003 0.00008 0.00004 1.02593 D43 -1.87315 -0.00001 -0.00022 -0.00003 -0.00025 -1.87340 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001314 0.001800 YES RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-3.927338D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 -DE/DX = 0.0 ! ! R2 R(2,3) 1.089 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5149 -DE/DX = 0.0 ! ! R5 R(5,6) 1.094 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5368 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4237 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0896 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5134 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4606 -DE/DX = -0.0001 ! ! R11 R(9,10) 1.0916 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0894 -DE/DX = 0.0 ! ! R13 R(9,12) 1.523 -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) 1.4249 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9625 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3011 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5252 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.1263 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.8014 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.542 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.8865 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.9187 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.158 -DE/DX = 0.0 ! ! A8 A(2,5,7) 115.6045 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.9813 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.702 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.8773 -DE/DX = 0.0 ! ! A12 A(7,5,16) 109.361 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.2114 -DE/DX = 0.0 ! ! A14 A(5,7,9) 115.7091 -DE/DX = 0.0 ! ! A15 A(5,7,19) 108.8303 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.4091 -DE/DX = 0.0 ! ! A17 A(8,7,19) 101.3345 -DE/DX = 0.0 ! ! A18 A(9,7,19) 112.2725 -DE/DX = 0.0 ! ! A19 A(7,9,10) 106.5634 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.2587 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.0397 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.2029 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.2168 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.3317 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.2144 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.092 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.6405 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.0256 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.8328 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8966 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.7531 -DE/DX = 0.0001 ! ! A32 A(16,17,18) 101.287 -DE/DX = 0.0 ! ! A33 A(7,19,20) 113.6199 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -67.3407 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 55.0098 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 175.5934 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 172.7366 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -64.9129 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 55.6707 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 52.7169 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 175.0674 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -64.3491 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 168.0713 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 44.4074 -DE/DX = 0.0 ! ! D12 D(2,5,7,19) -83.0829 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -68.281 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 168.0551 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 40.5648 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 49.8921 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -73.7717 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 158.7379 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 168.9095 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 50.9716 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -66.4649 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 49.0735 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -66.4427 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 170.29 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -72.9012 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 171.5827 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 48.3154 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 174.8272 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) 59.311 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) -63.9563 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 77.5317 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -169.6877 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -51.885 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 61.6326 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -58.7312 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -178.5492 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -179.2407 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 60.3955 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -59.4225 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -61.0394 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 178.5968 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 58.7788 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -107.3236 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.116716 2.233064 0.960103 2 6 0 -0.920113 1.522359 1.140070 3 1 0 -0.717426 1.000226 2.074011 4 1 0 -1.858664 2.063635 1.242820 5 6 0 -1.010741 0.546841 -0.015413 6 1 0 -1.340555 1.064603 -0.920946 7 6 0 0.286383 -0.204987 -0.353171 8 1 0 0.023814 -1.007836 -1.041435 9 6 0 1.054035 -0.753998 0.829852 10 1 0 0.331716 -1.291165 1.447356 11 1 0 1.435196 0.074003 1.426423 12 6 0 2.191832 -1.681351 0.423677 13 1 0 2.929992 -1.157528 -0.182950 14 1 0 1.820292 -2.528963 -0.153972 15 1 0 2.700506 -2.073115 1.303461 16 8 0 -2.011798 -0.388932 0.370625 17 8 0 -2.348384 -1.191324 -0.757796 18 1 0 -3.219649 -0.847949 -0.979960 19 8 0 1.115157 0.643953 -1.205160 20 8 0 1.739278 1.583112 -0.555995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087629 0.000000 3 H 1.766786 1.089013 0.000000 4 H 1.772856 1.088309 1.767524 0.000000 5 C 2.143422 1.514922 2.158074 2.145411 0.000000 6 H 2.530105 2.152696 3.059771 2.438931 1.094004 7 C 2.798441 2.582465 2.889876 3.506432 1.536833 8 H 3.811736 3.471577 3.779914 4.265616 2.130738 9 C 3.210944 3.029075 2.786271 4.073501 2.582625 10 H 3.585902 3.094740 2.596895 4.011768 2.705577 11 H 2.699524 2.779786 2.431263 3.852514 2.878381 12 C 4.576002 4.523403 4.286985 5.576956 3.926081 13 H 4.699480 4.873959 4.801398 5.944740 4.296779 14 H 5.260234 5.059404 4.884576 6.047950 4.182644 15 H 5.157307 5.105194 4.660626 6.156493 4.730428 16 O 3.288416 2.331706 2.550819 2.607538 1.423661 17 O 4.433729 3.606373 3.934723 3.851888 2.315521 18 H 4.783793 3.924379 4.359313 3.907730 2.784792 19 O 2.954851 3.227076 3.773360 4.105084 2.438108 20 O 2.483084 3.154788 3.645830 4.051151 2.988091 6 7 8 9 10 6 H 0.000000 7 C 2.140363 0.000000 8 H 2.484155 1.089594 0.000000 9 C 3.479463 1.513356 2.151163 0.000000 10 H 3.735637 2.103267 2.523719 1.091606 0.000000 11 H 3.767788 2.136484 3.041824 1.089388 1.755503 12 C 4.671834 2.532564 2.701939 1.523005 2.158749 13 H 4.870326 2.815133 3.034019 2.169750 3.070308 14 H 4.846949 2.791669 2.515700 2.169230 2.512419 15 H 5.578838 3.473085 3.714570 2.162231 2.498663 16 O 2.057057 2.416475 2.553561 3.121457 2.732294 17 O 2.476195 2.842284 2.396131 3.779992 3.472117 18 H 2.681852 3.619189 3.247984 4.642049 4.324407 19 O 2.507637 1.460634 1.986515 2.469671 3.375545 20 O 3.144426 2.312864 3.145072 2.802179 3.775726 11 12 13 14 15 11 H 0.000000 12 C 2.158534 0.000000 13 H 2.518167 1.089618 0.000000 14 H 3.069426 1.090947 1.764400 0.000000 15 H 2.495245 1.089150 1.760790 1.762578 0.000000 16 O 3.634664 4.398144 5.031746 4.420390 5.090429 17 O 4.548334 4.716945 5.309693 4.419473 5.524276 18 H 5.320551 5.652335 6.208796 5.376715 6.462451 19 O 2.711549 3.036343 2.753883 3.416081 4.023552 20 O 2.509952 3.438209 3.011323 4.132474 4.213019 16 17 18 19 20 16 O 0.000000 17 O 1.424941 0.000000 18 H 1.869140 0.962479 0.000000 19 O 3.650725 3.945186 4.589883 0.000000 20 O 4.337989 4.944411 5.539021 1.301138 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 -0.113760 2.231490 0.984289 2 6 0 -0.917847 1.518806 1.152994 3 1 0 -0.718505 0.985631 2.081400 4 1 0 -1.856710 2.058946 1.258828 5 6 0 -1.004474 0.557043 -0.014266 6 1 0 -1.331044 1.085526 -0.914767 7 6 0 0.293771 -0.190899 -0.356316 8 1 0 0.033568 -0.985513 -1.054955 9 6 0 1.057193 -0.753968 0.822831 10 1 0 0.332652 -1.298315 1.431379 11 1 0 1.436314 0.066866 1.430502 12 6 0 2.196340 -1.676593 0.409730 13 1 0 2.936682 -1.145720 -0.188045 14 1 0 1.826771 -2.517262 -0.179218 15 1 0 2.701869 -2.078806 1.286606 16 8 0 -2.006968 -0.383107 0.357133 17 8 0 -2.339633 -1.172046 -0.781887 18 1 0 -3.210079 -0.825957 -1.003048 19 8 0 1.125621 0.667961 -1.195265 20 8 0 1.747524 1.599292 -0.532831 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0034637 1.1555685 0.9621526 ********************************************************************** 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 -- -19.37411 -19.32768 -19.32317 -19.32228 -10.35822 Alpha occ. eigenvalues -- -10.35299 -10.29240 -10.28680 -10.27809 -1.30813 Alpha occ. eigenvalues -- -1.25088 -1.03803 -0.98868 -0.88961 -0.85772 Alpha occ. eigenvalues -- -0.78629 -0.72925 -0.68300 -0.64333 -0.62476 Alpha occ. eigenvalues -- -0.60288 -0.59657 -0.57311 -0.55014 -0.53330 Alpha occ. eigenvalues -- -0.52026 -0.50434 -0.48740 -0.47088 -0.46194 Alpha occ. eigenvalues -- -0.44853 -0.43591 -0.42331 -0.40680 -0.37859 Alpha occ. eigenvalues -- -0.36672 -0.35522 Alpha virt. eigenvalues -- 0.02724 0.03477 0.03665 0.04558 0.05309 Alpha virt. eigenvalues -- 0.05550 0.05864 0.06400 0.07001 0.07739 Alpha virt. eigenvalues -- 0.08255 0.09444 0.10003 0.10857 0.11278 Alpha virt. eigenvalues -- 0.11781 0.11891 0.12380 0.12883 0.13240 Alpha virt. eigenvalues -- 0.13736 0.14131 0.14699 0.15110 0.15197 Alpha virt. eigenvalues -- 0.15618 0.16423 0.16786 0.17339 0.17696 Alpha virt. eigenvalues -- 0.18069 0.18723 0.19717 0.19994 0.20779 Alpha virt. eigenvalues -- 0.21411 0.22181 0.22356 0.22903 0.22992 Alpha virt. eigenvalues -- 0.23466 0.24130 0.24850 0.25092 0.25812 Alpha virt. eigenvalues -- 0.26045 0.26442 0.26912 0.27923 0.28101 Alpha virt. eigenvalues -- 0.28687 0.29374 0.30012 0.30193 0.30572 Alpha virt. eigenvalues -- 0.30817 0.31597 0.32482 0.32603 0.33523 Alpha virt. eigenvalues -- 0.33790 0.34214 0.34652 0.34822 0.35796 Alpha virt. eigenvalues -- 0.36215 0.37026 0.37603 0.37883 0.38161 Alpha virt. eigenvalues -- 0.38308 0.39394 0.39624 0.39824 0.40426 Alpha virt. eigenvalues -- 0.40848 0.41353 0.41719 0.42035 0.42416 Alpha virt. eigenvalues -- 0.43000 0.43315 0.43614 0.44045 0.44529 Alpha virt. eigenvalues -- 0.45698 0.46105 0.46302 0.46845 0.47341 Alpha virt. eigenvalues -- 0.48361 0.48951 0.49131 0.49252 0.49999 Alpha virt. eigenvalues -- 0.50508 0.50937 0.52524 0.52959 0.53081 Alpha virt. eigenvalues -- 0.53381 0.54144 0.54333 0.54971 0.56095 Alpha virt. eigenvalues -- 0.56411 0.56792 0.57633 0.57959 0.58368 Alpha virt. eigenvalues -- 0.59418 0.59712 0.60674 0.60866 0.61159 Alpha virt. eigenvalues -- 0.62033 0.62760 0.63527 0.64449 0.65196 Alpha virt. eigenvalues -- 0.65739 0.66968 0.67505 0.68209 0.68957 Alpha virt. eigenvalues -- 0.71130 0.71826 0.72740 0.73214 0.73748 Alpha virt. eigenvalues -- 0.73776 0.74877 0.75526 0.76358 0.76961 Alpha virt. eigenvalues -- 0.77453 0.78463 0.79134 0.79606 0.80210 Alpha virt. eigenvalues -- 0.80859 0.81700 0.81851 0.82468 0.83514 Alpha virt. eigenvalues -- 0.84249 0.84630 0.84933 0.85487 0.86043 Alpha virt. eigenvalues -- 0.87223 0.87530 0.88433 0.88872 0.89645 Alpha virt. eigenvalues -- 0.89732 0.90528 0.91157 0.91382 0.92054 Alpha virt. eigenvalues -- 0.92771 0.93238 0.94310 0.94898 0.95325 Alpha virt. eigenvalues -- 0.95721 0.96339 0.97148 0.97370 0.98324 Alpha virt. eigenvalues -- 0.98600 0.99883 1.00264 1.01161 1.01536 Alpha virt. eigenvalues -- 1.02192 1.02789 1.03694 1.04427 1.04853 Alpha virt. eigenvalues -- 1.05627 1.06013 1.06583 1.06744 1.07994 Alpha virt. eigenvalues -- 1.08650 1.09206 1.10132 1.10667 1.11255 Alpha virt. eigenvalues -- 1.12274 1.12413 1.13581 1.14027 1.14363 Alpha virt. eigenvalues -- 1.14785 1.16491 1.17306 1.18184 1.18696 Alpha virt. eigenvalues -- 1.19241 1.20377 1.20961 1.21171 1.22247 Alpha virt. eigenvalues -- 1.22538 1.23098 1.24951 1.25162 1.26193 Alpha virt. eigenvalues -- 1.26372 1.27493 1.28187 1.28578 1.30542 Alpha virt. eigenvalues -- 1.31553 1.31905 1.32822 1.34095 1.34328 Alpha virt. eigenvalues -- 1.35063 1.35898 1.37046 1.37741 1.38370 Alpha virt. eigenvalues -- 1.39695 1.40880 1.41189 1.42906 1.44024 Alpha virt. eigenvalues -- 1.44432 1.45761 1.46324 1.46769 1.47468 Alpha virt. eigenvalues -- 1.47783 1.48952 1.49550 1.49842 1.50270 Alpha virt. eigenvalues -- 1.51267 1.52438 1.52878 1.53363 1.54396 Alpha virt. eigenvalues -- 1.54703 1.55373 1.56491 1.57408 1.57791 Alpha virt. eigenvalues -- 1.58093 1.59297 1.60293 1.60966 1.61232 Alpha virt. eigenvalues -- 1.62128 1.62654 1.63330 1.63991 1.64732 Alpha virt. eigenvalues -- 1.66362 1.66665 1.67339 1.68366 1.68834 Alpha virt. eigenvalues -- 1.70154 1.70784 1.71134 1.72734 1.73545 Alpha virt. eigenvalues -- 1.74560 1.75080 1.75766 1.76198 1.77172 Alpha virt. eigenvalues -- 1.78728 1.79559 1.79945 1.80446 1.81362 Alpha virt. eigenvalues -- 1.82155 1.83199 1.84187 1.84721 1.85260 Alpha virt. eigenvalues -- 1.86330 1.87693 1.88380 1.89133 1.90474 Alpha virt. eigenvalues -- 1.90992 1.92263 1.93795 1.93995 1.95276 Alpha virt. eigenvalues -- 1.95673 1.97003 1.97163 1.99408 1.99897 Alpha virt. eigenvalues -- 2.00308 2.01259 2.03974 2.05263 2.05508 Alpha virt. eigenvalues -- 2.06926 2.08037 2.08862 2.10718 2.10901 Alpha virt. eigenvalues -- 2.11535 2.12631 2.13162 2.14304 2.14810 Alpha virt. eigenvalues -- 2.16696 2.17852 2.19030 2.20655 2.21683 Alpha virt. eigenvalues -- 2.22278 2.23004 2.23824 2.24392 2.26607 Alpha virt. eigenvalues -- 2.27094 2.28126 2.28796 2.29981 2.30486 Alpha virt. eigenvalues -- 2.32468 2.32947 2.33505 2.34112 2.36384 Alpha virt. eigenvalues -- 2.36659 2.38641 2.39303 2.40989 2.41575 Alpha virt. eigenvalues -- 2.43078 2.44270 2.46455 2.48127 2.48517 Alpha virt. eigenvalues -- 2.50470 2.51647 2.53650 2.54230 2.55856 Alpha virt. eigenvalues -- 2.58945 2.59664 2.60869 2.61699 2.65296 Alpha virt. eigenvalues -- 2.66934 2.68930 2.70263 2.71400 2.73132 Alpha virt. eigenvalues -- 2.76043 2.77781 2.78478 2.81396 2.81633 Alpha virt. eigenvalues -- 2.81766 2.82252 2.83308 2.86836 2.92547 Alpha virt. eigenvalues -- 2.93220 2.95964 2.97448 2.99421 3.00266 Alpha virt. eigenvalues -- 3.03465 3.05292 3.06025 3.08950 3.12211 Alpha virt. eigenvalues -- 3.14062 3.16652 3.18020 3.18487 3.21196 Alpha virt. eigenvalues -- 3.21385 3.22653 3.25698 3.26895 3.28045 Alpha virt. eigenvalues -- 3.30323 3.31508 3.32156 3.34459 3.35958 Alpha virt. eigenvalues -- 3.37145 3.40163 3.41249 3.42967 3.44560 Alpha virt. eigenvalues -- 3.45142 3.47197 3.47329 3.48985 3.50622 Alpha virt. eigenvalues -- 3.51507 3.53198 3.53889 3.54690 3.55989 Alpha virt. eigenvalues -- 3.56824 3.58459 3.60777 3.62095 3.63145 Alpha virt. eigenvalues -- 3.63904 3.65657 3.66595 3.67928 3.68819 Alpha virt. eigenvalues -- 3.70469 3.70897 3.72177 3.73280 3.73880 Alpha virt. eigenvalues -- 3.74716 3.75349 3.77051 3.78128 3.79830 Alpha virt. eigenvalues -- 3.79895 3.82790 3.83698 3.84204 3.84718 Alpha virt. eigenvalues -- 3.88275 3.88945 3.91491 3.92855 3.95333 Alpha virt. eigenvalues -- 3.96030 3.97594 3.98635 4.00447 4.01277 Alpha virt. eigenvalues -- 4.02356 4.04116 4.04538 4.05153 4.07392 Alpha virt. eigenvalues -- 4.08509 4.09405 4.10396 4.11173 4.12884 Alpha virt. eigenvalues -- 4.13234 4.15629 4.16567 4.18563 4.20058 Alpha virt. eigenvalues -- 4.21798 4.22030 4.24700 4.26171 4.26591 Alpha virt. eigenvalues -- 4.29918 4.31002 4.32028 4.33344 4.36083 Alpha virt. eigenvalues -- 4.36652 4.38893 4.39783 4.41135 4.41452 Alpha virt. eigenvalues -- 4.45159 4.46963 4.48198 4.48984 4.51503 Alpha virt. eigenvalues -- 4.52596 4.53750 4.55268 4.56812 4.58043 Alpha virt. eigenvalues -- 4.58923 4.60663 4.61559 4.62767 4.63937 Alpha virt. eigenvalues -- 4.64879 4.66303 4.66621 4.69508 4.70976 Alpha virt. eigenvalues -- 4.72391 4.74958 4.77058 4.78619 4.78852 Alpha virt. eigenvalues -- 4.82454 4.82827 4.85667 4.88694 4.88910 Alpha virt. eigenvalues -- 4.93045 4.93693 4.95672 4.97237 4.98302 Alpha virt. eigenvalues -- 4.99646 5.01379 5.01875 5.03918 5.05132 Alpha virt. eigenvalues -- 5.06138 5.09327 5.10306 5.11993 5.13150 Alpha virt. eigenvalues -- 5.15466 5.15937 5.17190 5.18709 5.19967 Alpha virt. eigenvalues -- 5.21415 5.23045 5.25367 5.26675 5.27566 Alpha virt. eigenvalues -- 5.29857 5.31110 5.32809 5.35628 5.37499 Alpha virt. eigenvalues -- 5.42392 5.43089 5.45489 5.47003 5.48990 Alpha virt. eigenvalues -- 5.50291 5.54267 5.55830 5.58260 5.60987 Alpha virt. eigenvalues -- 5.61920 5.65380 5.71535 5.74153 5.75705 Alpha virt. eigenvalues -- 5.76931 5.79111 5.80847 5.85729 5.87874 Alpha virt. eigenvalues -- 5.91781 5.96170 5.96756 5.97761 6.00170 Alpha virt. eigenvalues -- 6.01076 6.03663 6.05110 6.09024 6.10763 Alpha virt. eigenvalues -- 6.14909 6.22472 6.26515 6.27800 6.29709 Alpha virt. eigenvalues -- 6.31143 6.34073 6.40036 6.40425 6.44305 Alpha virt. eigenvalues -- 6.46577 6.48820 6.51525 6.52036 6.55123 Alpha virt. eigenvalues -- 6.57640 6.58168 6.62739 6.64378 6.65854 Alpha virt. eigenvalues -- 6.67446 6.67784 6.72074 6.73749 6.75865 Alpha virt. eigenvalues -- 6.79985 6.81805 6.86046 6.89071 6.90806 Alpha virt. eigenvalues -- 6.93953 6.95608 6.97661 7.01446 7.01952 Alpha virt. eigenvalues -- 7.03379 7.08624 7.10622 7.15658 7.19869 Alpha virt. eigenvalues -- 7.20848 7.24767 7.27095 7.27910 7.33183 Alpha virt. eigenvalues -- 7.42475 7.46386 7.49260 7.60992 7.70300 Alpha virt. eigenvalues -- 7.80258 7.83158 7.98053 8.21529 8.34294 Alpha virt. eigenvalues -- 8.36988 13.67310 15.00821 15.41957 15.72700 Alpha virt. eigenvalues -- 17.47095 17.59225 17.97778 18.43014 19.09637 Beta occ. eigenvalues -- -19.36511 -19.32763 -19.32317 -19.30560 -10.35790 Beta occ. eigenvalues -- -10.35331 -10.29225 -10.28675 -10.27810 -1.27970 Beta occ. eigenvalues -- -1.25072 -1.03714 -0.96187 -0.87927 -0.85685 Beta occ. eigenvalues -- -0.77987 -0.72803 -0.67726 -0.63661 -0.61948 Beta occ. eigenvalues -- -0.59599 -0.57202 -0.56580 -0.53401 -0.52911 Beta occ. eigenvalues -- -0.50369 -0.49000 -0.48322 -0.46984 -0.45674 Beta occ. eigenvalues -- -0.44495 -0.43499 -0.42169 -0.39981 -0.37033 Beta occ. eigenvalues -- -0.34698 Beta virt. eigenvalues -- -0.03311 0.02733 0.03495 0.03686 0.04573 Beta virt. eigenvalues -- 0.05337 0.05556 0.05881 0.06449 0.07027 Beta virt. eigenvalues -- 0.07746 0.08322 0.09453 0.10022 0.10864 Beta virt. eigenvalues -- 0.11373 0.11812 0.11930 0.12412 0.12913 Beta virt. eigenvalues -- 0.13241 0.13746 0.14278 0.14736 0.15116 Beta virt. eigenvalues -- 0.15323 0.15659 0.16433 0.16833 0.17409 Beta virt. eigenvalues -- 0.17771 0.18191 0.18762 0.19743 0.20085 Beta virt. eigenvalues -- 0.20866 0.21556 0.22206 0.22508 0.22974 Beta virt. eigenvalues -- 0.23357 0.23525 0.24294 0.24908 0.25336 Beta virt. eigenvalues -- 0.25991 0.26126 0.26596 0.27016 0.27981 Beta virt. eigenvalues -- 0.28391 0.28712 0.29476 0.30023 0.30277 Beta virt. eigenvalues -- 0.30605 0.30895 0.31642 0.32506 0.32643 Beta virt. eigenvalues -- 0.33691 0.33877 0.34235 0.34716 0.34866 Beta virt. eigenvalues -- 0.35827 0.36262 0.37059 0.37636 0.37906 Beta virt. eigenvalues -- 0.38205 0.38319 0.39429 0.39646 0.39880 Beta virt. eigenvalues -- 0.40467 0.40854 0.41352 0.41739 0.42077 Beta virt. eigenvalues -- 0.42432 0.43022 0.43356 0.43627 0.44089 Beta virt. eigenvalues -- 0.44576 0.45689 0.46136 0.46360 0.46899 Beta virt. eigenvalues -- 0.47353 0.48376 0.49026 0.49149 0.49283 Beta virt. eigenvalues -- 0.50042 0.50514 0.50999 0.52558 0.53038 Beta virt. eigenvalues -- 0.53076 0.53398 0.54154 0.54345 0.54993 Beta virt. eigenvalues -- 0.56131 0.56461 0.56837 0.57737 0.57991 Beta virt. eigenvalues -- 0.58436 0.59448 0.59730 0.60764 0.60942 Beta virt. eigenvalues -- 0.61201 0.62117 0.62776 0.63589 0.64512 Beta virt. eigenvalues -- 0.65207 0.65764 0.66993 0.67524 0.68327 Beta virt. eigenvalues -- 0.69027 0.71181 0.71838 0.72856 0.73245 Beta virt. eigenvalues -- 0.73779 0.73957 0.74925 0.75608 0.76492 Beta virt. eigenvalues -- 0.77005 0.77503 0.78530 0.79164 0.79642 Beta virt. eigenvalues -- 0.80418 0.80913 0.81734 0.81889 0.82585 Beta virt. eigenvalues -- 0.83591 0.84587 0.84677 0.85066 0.85538 Beta virt. eigenvalues -- 0.86190 0.87273 0.87650 0.88475 0.88905 Beta virt. eigenvalues -- 0.89699 0.89756 0.90593 0.91380 0.91427 Beta virt. eigenvalues -- 0.92067 0.92834 0.93263 0.94375 0.94941 Beta virt. eigenvalues -- 0.95398 0.95757 0.96419 0.97201 0.97413 Beta virt. eigenvalues -- 0.98401 0.98643 0.99966 1.00339 1.01223 Beta virt. eigenvalues -- 1.01598 1.02281 1.02824 1.03845 1.04559 Beta virt. eigenvalues -- 1.04940 1.05708 1.06051 1.06706 1.06870 Beta virt. eigenvalues -- 1.08050 1.08687 1.09234 1.10161 1.10690 Beta virt. eigenvalues -- 1.11305 1.12343 1.12463 1.13625 1.14096 Beta virt. eigenvalues -- 1.14422 1.14821 1.16512 1.17369 1.18197 Beta virt. eigenvalues -- 1.18791 1.19365 1.20454 1.20986 1.21184 Beta virt. eigenvalues -- 1.22256 1.22564 1.23238 1.24981 1.25234 Beta virt. eigenvalues -- 1.26242 1.26392 1.27518 1.28233 1.28629 Beta virt. eigenvalues -- 1.30691 1.31574 1.31950 1.32859 1.34121 Beta virt. eigenvalues -- 1.34373 1.35151 1.35949 1.37107 1.37799 Beta virt. eigenvalues -- 1.38421 1.39722 1.40929 1.41209 1.42994 Beta virt. eigenvalues -- 1.44178 1.44486 1.45823 1.46569 1.46858 Beta virt. eigenvalues -- 1.47679 1.47814 1.49155 1.49650 1.50045 Beta virt. eigenvalues -- 1.50288 1.51374 1.52545 1.52912 1.53449 Beta virt. eigenvalues -- 1.54451 1.54774 1.55601 1.56506 1.57498 Beta virt. eigenvalues -- 1.57807 1.58176 1.59345 1.60322 1.61032 Beta virt. eigenvalues -- 1.61272 1.62212 1.62725 1.63391 1.64037 Beta virt. eigenvalues -- 1.64851 1.66386 1.66707 1.67388 1.68427 Beta virt. eigenvalues -- 1.68876 1.70217 1.70820 1.71280 1.72852 Beta virt. eigenvalues -- 1.73657 1.74612 1.75120 1.75808 1.76222 Beta virt. eigenvalues -- 1.77268 1.78919 1.79682 1.80317 1.80499 Beta virt. eigenvalues -- 1.81456 1.82207 1.83255 1.84310 1.84798 Beta virt. eigenvalues -- 1.85308 1.86373 1.87750 1.88486 1.89229 Beta virt. eigenvalues -- 1.90543 1.91059 1.92360 1.93965 1.94239 Beta virt. eigenvalues -- 1.95363 1.95828 1.97113 1.97260 1.99545 Beta virt. eigenvalues -- 2.00149 2.00469 2.01294 2.04121 2.05425 Beta virt. eigenvalues -- 2.05618 2.07058 2.08428 2.09274 2.10994 Beta virt. eigenvalues -- 2.11309 2.11618 2.12882 2.13253 2.14490 Beta virt. eigenvalues -- 2.14944 2.17055 2.18020 2.19158 2.20947 Beta virt. eigenvalues -- 2.21815 2.22472 2.23308 2.23966 2.24606 Beta virt. eigenvalues -- 2.27098 2.27722 2.28448 2.29283 2.30361 Beta virt. eigenvalues -- 2.30715 2.32640 2.33354 2.33773 2.34739 Beta virt. eigenvalues -- 2.36496 2.36939 2.39239 2.39470 2.41256 Beta virt. eigenvalues -- 2.41953 2.43263 2.44551 2.46882 2.48381 Beta virt. eigenvalues -- 2.48945 2.50587 2.51921 2.53913 2.54458 Beta virt. eigenvalues -- 2.56153 2.59232 2.59800 2.61176 2.61984 Beta virt. eigenvalues -- 2.65536 2.67137 2.69351 2.70649 2.71575 Beta virt. eigenvalues -- 2.73438 2.76145 2.78054 2.78725 2.81574 Beta virt. eigenvalues -- 2.81883 2.82077 2.82459 2.83401 2.86995 Beta virt. eigenvalues -- 2.92671 2.93450 2.96287 2.97779 2.99816 Beta virt. eigenvalues -- 3.00487 3.03835 3.05439 3.06275 3.09246 Beta virt. eigenvalues -- 3.12375 3.14268 3.16760 3.18136 3.18716 Beta virt. eigenvalues -- 3.21256 3.21467 3.22749 3.25863 3.27356 Beta virt. eigenvalues -- 3.28260 3.30455 3.32159 3.32656 3.34611 Beta virt. eigenvalues -- 3.36184 3.37229 3.40380 3.41503 3.43164 Beta virt. eigenvalues -- 3.44632 3.45209 3.47245 3.47442 3.49044 Beta virt. eigenvalues -- 3.50752 3.51636 3.53249 3.53931 3.54786 Beta virt. eigenvalues -- 3.56103 3.56887 3.58518 3.61068 3.62138 Beta virt. eigenvalues -- 3.63218 3.64023 3.65756 3.66752 3.67973 Beta virt. eigenvalues -- 3.68899 3.70522 3.70939 3.72249 3.73380 Beta virt. eigenvalues -- 3.73933 3.74790 3.75412 3.77096 3.78186 Beta virt. eigenvalues -- 3.79899 3.79927 3.82837 3.83791 3.84250 Beta virt. eigenvalues -- 3.84826 3.88354 3.88980 3.91517 3.92930 Beta virt. eigenvalues -- 3.95401 3.96060 3.97653 3.98684 4.00544 Beta virt. eigenvalues -- 4.01304 4.02412 4.04172 4.04601 4.05194 Beta virt. eigenvalues -- 4.07430 4.08573 4.09490 4.10494 4.11221 Beta virt. eigenvalues -- 4.12994 4.13317 4.15676 4.16654 4.18616 Beta virt. eigenvalues -- 4.20114 4.21919 4.22087 4.24775 4.26272 Beta virt. eigenvalues -- 4.26663 4.30034 4.31078 4.32085 4.33439 Beta virt. eigenvalues -- 4.36257 4.36724 4.39073 4.40273 4.41399 Beta virt. eigenvalues -- 4.41472 4.45284 4.47229 4.48554 4.49073 Beta virt. eigenvalues -- 4.51769 4.53013 4.53874 4.55774 4.57159 Beta virt. eigenvalues -- 4.58290 4.59298 4.60781 4.61712 4.62954 Beta virt. eigenvalues -- 4.63986 4.65428 4.66455 4.67894 4.69782 Beta virt. eigenvalues -- 4.71354 4.72725 4.75196 4.77215 4.78778 Beta virt. eigenvalues -- 4.79356 4.82577 4.82904 4.85765 4.88933 Beta virt. eigenvalues -- 4.89000 4.93187 4.94220 4.95747 4.97386 Beta virt. eigenvalues -- 4.98508 4.99824 5.01540 5.01913 5.04026 Beta virt. eigenvalues -- 5.05296 5.06247 5.09373 5.10422 5.12022 Beta virt. eigenvalues -- 5.13290 5.15594 5.15997 5.17210 5.18809 Beta virt. eigenvalues -- 5.19983 5.21452 5.23072 5.25446 5.26753 Beta virt. eigenvalues -- 5.27638 5.29976 5.31136 5.32863 5.35821 Beta virt. eigenvalues -- 5.37580 5.42482 5.43132 5.45539 5.47052 Beta virt. eigenvalues -- 5.49116 5.50333 5.54311 5.55871 5.58357 Beta virt. eigenvalues -- 5.61041 5.62022 5.65471 5.71739 5.74305 Beta virt. eigenvalues -- 5.75757 5.76997 5.79202 5.81709 5.85861 Beta virt. eigenvalues -- 5.88250 5.92189 5.96247 5.97494 5.98567 Beta virt. eigenvalues -- 6.00351 6.01259 6.04178 6.06010 6.09824 Beta virt. eigenvalues -- 6.11058 6.15048 6.23572 6.26688 6.28493 Beta virt. eigenvalues -- 6.31534 6.32377 6.36378 6.40927 6.42443 Beta virt. eigenvalues -- 6.44610 6.46757 6.49221 6.51907 6.54130 Beta virt. eigenvalues -- 6.55355 6.58224 6.59603 6.63304 6.65738 Beta virt. eigenvalues -- 6.67420 6.68072 6.68595 6.72501 6.75150 Beta virt. eigenvalues -- 6.76228 6.80173 6.87302 6.89236 6.90956 Beta virt. eigenvalues -- 6.91400 6.94998 6.95844 7.00716 7.02139 Beta virt. eigenvalues -- 7.02803 7.05151 7.08917 7.10821 7.18613 Beta virt. eigenvalues -- 7.21572 7.22243 7.25390 7.27589 7.29759 Beta virt. eigenvalues -- 7.34375 7.43689 7.46587 7.52247 7.61039 Beta virt. eigenvalues -- 7.70357 7.80539 7.83912 7.99375 8.21538 Beta virt. eigenvalues -- 8.35172 8.37157 13.70028 15.00892 15.41974 Beta virt. eigenvalues -- 15.74052 17.47109 17.59237 17.97794 18.43037 Beta virt. eigenvalues -- 19.09663 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.322011 0.344494 0.003393 -0.018756 0.037425 0.004078 2 C 0.344494 6.275934 0.340732 0.521577 -0.272056 -0.154257 3 H 0.003393 0.340732 0.453309 -0.025085 0.003192 -0.008838 4 H -0.018756 0.521577 -0.025085 0.500909 -0.087591 -0.035941 5 C 0.037425 -0.272056 0.003192 -0.087591 5.943263 0.461356 6 H 0.004078 -0.154257 -0.008838 -0.035941 0.461356 0.583339 7 C -0.004642 0.035857 -0.033448 -0.013848 -0.345545 -0.097232 8 H 0.000755 0.032287 0.001049 0.001267 -0.154483 -0.066448 9 C 0.001704 -0.081060 0.008780 0.002206 0.104324 0.010220 10 H 0.000998 -0.001286 -0.002458 -0.002658 -0.032112 0.004111 11 H 0.000397 -0.041505 -0.030907 0.000216 -0.037181 -0.001085 12 C -0.002387 -0.008951 0.002062 0.000806 0.000840 0.000067 13 H -0.000124 -0.000412 -0.000189 0.000082 0.002361 0.000053 14 H -0.000210 -0.000515 0.000335 0.000148 0.006625 0.000180 15 H 0.000211 0.000638 -0.000188 -0.000067 -0.002076 -0.000047 16 O -0.005879 0.025734 0.019934 0.002421 -0.069359 -0.101801 17 O -0.001037 -0.003265 -0.002546 0.002058 -0.143741 -0.005012 18 H 0.000257 -0.004358 -0.001721 0.000127 0.002793 0.005793 19 O 0.001791 0.029394 0.007844 0.000258 0.151992 -0.008078 20 O -0.010280 -0.014254 -0.007864 0.005022 0.050709 0.009827 7 8 9 10 11 12 1 H -0.004642 0.000755 0.001704 0.000998 0.000397 -0.002387 2 C 0.035857 0.032287 -0.081060 -0.001286 -0.041505 -0.008951 3 H -0.033448 0.001049 0.008780 -0.002458 -0.030907 0.002062 4 H -0.013848 0.001267 0.002206 -0.002658 0.000216 0.000806 5 C -0.345545 -0.154483 0.104324 -0.032112 -0.037181 0.000840 6 H -0.097232 -0.066448 0.010220 0.004111 -0.001085 0.000067 7 C 6.559965 0.250025 -0.299705 -0.048020 -0.093185 0.048281 8 H 0.250025 0.736827 -0.128962 -0.010498 0.013009 -0.027894 9 C -0.299705 -0.128962 6.051495 0.342569 0.448215 -0.126623 10 H -0.048020 -0.010498 0.342569 0.482558 -0.013905 -0.100312 11 H -0.093185 0.013009 0.448215 -0.013905 0.611867 -0.101237 12 C 0.048281 -0.027894 -0.126623 -0.100312 -0.101237 6.217670 13 H -0.052567 -0.011523 0.027583 0.007328 0.000881 0.376985 14 H -0.007727 -0.015195 0.009397 -0.013403 -0.009751 0.411491 15 H 0.017742 0.005108 -0.061769 -0.007408 -0.008025 0.445247 16 O 0.010072 -0.001526 0.026378 -0.005607 0.010556 0.006346 17 O 0.075534 -0.052485 0.015398 0.003020 -0.003315 0.001160 18 H 0.019372 0.007641 -0.004401 0.000326 -0.000279 -0.000231 19 O -0.454694 0.049300 0.018272 0.005927 0.000609 -0.002061 20 O -0.105381 -0.019112 -0.028312 0.009513 0.030090 -0.015003 13 14 15 16 17 18 1 H -0.000124 -0.000210 0.000211 -0.005879 -0.001037 0.000257 2 C -0.000412 -0.000515 0.000638 0.025734 -0.003265 -0.004358 3 H -0.000189 0.000335 -0.000188 0.019934 -0.002546 -0.001721 4 H 0.000082 0.000148 -0.000067 0.002421 0.002058 0.000127 5 C 0.002361 0.006625 -0.002076 -0.069359 -0.143741 0.002793 6 H 0.000053 0.000180 -0.000047 -0.101801 -0.005012 0.005793 7 C -0.052567 -0.007727 0.017742 0.010072 0.075534 0.019372 8 H -0.011523 -0.015195 0.005108 -0.001526 -0.052485 0.007641 9 C 0.027583 0.009397 -0.061769 0.026378 0.015398 -0.004401 10 H 0.007328 -0.013403 -0.007408 -0.005607 0.003020 0.000326 11 H 0.000881 -0.009751 -0.008025 0.010556 -0.003315 -0.000279 12 C 0.376985 0.411491 0.445247 0.006346 0.001160 -0.000231 13 H 0.352847 0.008473 -0.008027 0.000089 0.000111 0.000059 14 H 0.008473 0.352241 -0.003349 0.001174 0.002374 -0.000526 15 H -0.008027 -0.003349 0.374577 0.000260 -0.000133 0.000024 16 O 0.000089 0.001174 0.000260 8.753042 -0.176311 0.006014 17 O 0.000111 0.002374 -0.000133 -0.176311 8.403621 0.179439 18 H 0.000059 -0.000526 0.000024 0.006014 0.179439 0.638010 19 O 0.012987 -0.006460 -0.000972 -0.002504 0.001110 -0.001692 20 O 0.015015 -0.000623 -0.000204 -0.002092 -0.000932 0.000096 19 20 1 H 0.001791 -0.010280 2 C 0.029394 -0.014254 3 H 0.007844 -0.007864 4 H 0.000258 0.005022 5 C 0.151992 0.050709 6 H -0.008078 0.009827 7 C -0.454694 -0.105381 8 H 0.049300 -0.019112 9 C 0.018272 -0.028312 10 H 0.005927 0.009513 11 H 0.000609 0.030090 12 C -0.002061 -0.015003 13 H 0.012987 0.015015 14 H -0.006460 -0.000623 15 H -0.000972 -0.000204 16 O -0.002504 -0.002092 17 O 0.001110 -0.000932 18 H -0.001692 0.000096 19 O 8.835703 -0.303930 20 O -0.303930 8.769362 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001179 0.000784 0.002002 -0.003291 -0.004653 0.001194 2 C 0.000784 0.005561 0.000982 -0.007700 -0.019433 0.002975 3 H 0.002002 0.000982 0.004075 -0.005273 -0.008481 0.001227 4 H -0.003291 -0.007700 -0.005273 0.010927 0.005998 -0.002556 5 C -0.004653 -0.019433 -0.008481 0.005998 0.009010 -0.005961 6 H 0.001194 0.002975 0.001227 -0.002556 -0.005961 0.005365 7 C 0.002764 0.013967 0.004358 0.001922 0.021150 -0.000352 8 H -0.000358 -0.003713 -0.000908 0.000516 0.005117 -0.004550 9 C -0.000366 0.001766 -0.001099 0.000632 0.013296 0.000198 10 H 0.001760 0.010069 0.005104 -0.001437 -0.009076 0.001701 11 H -0.000938 -0.003236 -0.002998 0.001715 0.019001 -0.000928 12 C -0.000376 -0.002054 -0.000587 0.000183 0.001783 -0.000245 13 H 0.000079 0.000536 0.000059 0.000061 0.000626 -0.000019 14 H -0.000035 -0.000223 -0.000067 -0.000010 -0.000357 0.000026 15 H -0.000015 -0.000184 0.000036 -0.000019 0.000211 0.000008 16 O 0.000240 0.004148 0.001181 0.000501 0.002458 0.001262 17 O -0.000126 -0.000727 -0.000250 0.000326 0.001062 -0.001194 18 H 0.000010 -0.000021 -0.000001 -0.000019 -0.000567 0.000046 19 O 0.000369 0.004471 0.000938 -0.002162 -0.032563 0.006024 20 O -0.001974 -0.008049 -0.001811 0.002324 0.007969 -0.004164 7 8 9 10 11 12 1 H 0.002764 -0.000358 -0.000366 0.001760 -0.000938 -0.000376 2 C 0.013967 -0.003713 0.001766 0.010069 -0.003236 -0.002054 3 H 0.004358 -0.000908 -0.001099 0.005104 -0.002998 -0.000587 4 H 0.001922 0.000516 0.000632 -0.001437 0.001715 0.000183 5 C 0.021150 0.005117 0.013296 -0.009076 0.019001 0.001783 6 H -0.000352 -0.004550 0.000198 0.001701 -0.000928 -0.000245 7 C -0.075888 -0.011717 0.018266 0.003718 0.000729 -0.010670 8 H -0.011717 0.011184 -0.001354 -0.011890 0.005105 0.006529 9 C 0.018266 -0.001354 0.005726 -0.013795 -0.002740 -0.000573 10 H 0.003718 -0.011890 -0.013795 0.072223 -0.034125 -0.022984 11 H 0.000729 0.005105 -0.002740 -0.034125 0.012162 0.013501 12 C -0.010670 0.006529 -0.000573 -0.022984 0.013501 0.011733 13 H 0.005033 -0.000745 0.001971 0.004656 -0.003849 -0.006310 14 H -0.001503 -0.000338 0.000237 -0.003284 0.002230 0.002116 15 H -0.000931 0.000581 -0.001514 -0.005835 0.000768 0.005112 16 O -0.005662 -0.001275 -0.002241 0.002101 -0.001717 -0.000536 17 O -0.000293 0.001495 0.000333 -0.001009 0.000454 0.000236 18 H 0.000364 -0.000055 -0.000007 -0.000051 0.000014 0.000032 19 O 0.011341 0.012295 -0.007834 -0.003479 0.003769 0.004270 20 O 0.025478 -0.001326 -0.007958 0.004060 -0.013212 -0.001896 13 14 15 16 17 18 1 H 0.000079 -0.000035 -0.000015 0.000240 -0.000126 0.000010 2 C 0.000536 -0.000223 -0.000184 0.004148 -0.000727 -0.000021 3 H 0.000059 -0.000067 0.000036 0.001181 -0.000250 -0.000001 4 H 0.000061 -0.000010 -0.000019 0.000501 0.000326 -0.000019 5 C 0.000626 -0.000357 0.000211 0.002458 0.001062 -0.000567 6 H -0.000019 0.000026 0.000008 0.001262 -0.001194 0.000046 7 C 0.005033 -0.001503 -0.000931 -0.005662 -0.000293 0.000364 8 H -0.000745 -0.000338 0.000581 -0.001275 0.001495 -0.000055 9 C 0.001971 0.000237 -0.001514 -0.002241 0.000333 -0.000007 10 H 0.004656 -0.003284 -0.005835 0.002101 -0.001009 -0.000051 11 H -0.003849 0.002230 0.000768 -0.001717 0.000454 0.000014 12 C -0.006310 0.002116 0.005112 -0.000536 0.000236 0.000032 13 H 0.004112 -0.001432 -0.002074 -0.000028 0.000017 -0.000008 14 H -0.001432 0.001015 0.001300 0.000056 -0.000022 0.000002 15 H -0.002074 0.001300 0.001880 -0.000039 -0.000002 0.000007 16 O -0.000028 0.000056 -0.000039 -0.000445 -0.000242 0.000102 17 O 0.000017 -0.000022 -0.000002 -0.000242 0.000611 -0.000049 18 H -0.000008 0.000002 0.000007 0.000102 -0.000049 0.000045 19 O -0.005568 0.000472 0.000618 0.002140 -0.001009 0.000072 20 O 0.003094 -0.000258 -0.000719 0.000084 0.000272 -0.000017 19 20 1 H 0.000369 -0.001974 2 C 0.004471 -0.008049 3 H 0.000938 -0.001811 4 H -0.002162 0.002324 5 C -0.032563 0.007969 6 H 0.006024 -0.004164 7 C 0.011341 0.025478 8 H 0.012295 -0.001326 9 C -0.007834 -0.007958 10 H -0.003479 0.004060 11 H 0.003769 -0.013212 12 C 0.004270 -0.001896 13 H -0.005568 0.003094 14 H 0.000472 -0.000258 15 H 0.000618 -0.000719 16 O 0.002140 0.000084 17 O -0.001009 0.000272 18 H 0.000072 -0.000017 19 O 0.470610 -0.168395 20 O -0.168395 0.862338 Mulliken charges and spin densities: 1 2 1 H 0.325801 -0.004109 2 C -1.024729 -0.000081 3 H 0.272616 -0.001514 4 H 0.146850 0.002636 5 C 0.379266 0.006589 6 H 0.399715 0.000059 7 C 0.539146 0.002075 8 H 0.390857 0.004595 9 C -0.335709 0.002943 10 H 0.381317 -0.001575 11 H 0.224532 -0.004297 12 C -1.126255 -0.000737 13 H 0.267988 0.000210 14 H 0.265321 -0.000073 15 H 0.248460 -0.000812 16 O -0.496941 0.002087 17 O -0.295048 -0.000117 18 H 0.153255 -0.000102 19 O -0.334795 0.296379 20 O -0.381647 0.695841 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.279462 -0.003067 5 C 0.778980 0.006648 7 C 0.930004 0.006671 9 C 0.270141 -0.002928 12 C -0.344486 -0.001412 16 O -0.496941 0.002087 17 O -0.141793 -0.000219 19 O -0.334795 0.296379 20 O -0.381647 0.695841 Electronic spatial extent (au): = 1348.1841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9220 Y= -0.3754 Z= 0.3879 Tot= 1.9963 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7792 YY= -57.0001 ZZ= -54.6662 XY= -5.8219 XZ= 5.6629 YZ= 1.7625 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7026 YY= -2.5182 ZZ= -0.1844 XY= -5.8219 XZ= 5.6629 YZ= 1.7625 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.7886 YYY= 2.6273 ZZZ= -5.3212 XYY= -5.5373 XXY= -4.2327 XXZ= -13.1334 XZZ= -6.5784 YZZ= -1.2364 YYZ= 0.4464 XYZ= 0.4156 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -779.9709 YYYY= -512.6507 ZZZZ= -271.4451 XXXY= 29.3042 XXXZ= 54.8729 YYYX= 10.4933 YYYZ= 1.3971 ZZZX= 7.0589 ZZZY= -1.3241 XXYY= -246.5897 XXZZ= -184.5441 YYZZ= -128.9753 XXYZ= 10.3974 YYXZ= 3.9939 ZZXY= 5.7717 N-N= 5.071712537576D+02 E-N=-2.181294205087D+03 KE= 4.950172628162D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00031 1.40694 0.50203 0.46931 2 C(13) 0.00267 2.99745 1.06957 0.99984 3 H(1) -0.00004 -0.17496 -0.06243 -0.05836 4 H(1) 0.00054 2.42619 0.86572 0.80929 5 C(13) 0.01208 13.58463 4.84733 4.53134 6 H(1) -0.00026 -1.17969 -0.42094 -0.39350 7 C(13) -0.00990 -11.12403 -3.96933 -3.71058 8 H(1) -0.00004 -0.19059 -0.06801 -0.06357 9 C(13) 0.00191 2.14915 0.76687 0.71688 10 H(1) -0.00043 -1.90364 -0.67927 -0.63499 11 H(1) -0.00018 -0.79851 -0.28493 -0.26636 12 C(13) -0.00054 -0.60336 -0.21529 -0.20126 13 H(1) 0.00000 -0.01637 -0.00584 -0.00546 14 H(1) 0.00000 -0.01777 -0.00634 -0.00593 15 H(1) 0.00004 0.17928 0.06397 0.05980 16 O(17) 0.00008 -0.05116 -0.01826 -0.01707 17 O(17) -0.00015 0.09078 0.03239 0.03028 18 H(1) 0.00002 0.09293 0.03316 0.03100 19 O(17) 0.04076 -24.71018 -8.81721 -8.24243 20 O(17) 0.03984 -24.14842 -8.61676 -8.05505 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003365 -0.005698 0.002333 2 Atom 0.004962 -0.006128 0.001166 3 Atom 0.000255 -0.002743 0.002488 4 Atom 0.002378 -0.001804 -0.000574 5 Atom 0.016848 -0.007711 -0.009137 6 Atom 0.011544 -0.005755 -0.005789 7 Atom 0.000744 0.003333 -0.004077 8 Atom 0.000083 0.008746 -0.008830 9 Atom -0.007633 -0.002885 0.010518 10 Atom -0.001729 0.000908 0.000820 11 Atom -0.007712 -0.000782 0.008494 12 Atom -0.003345 0.005303 -0.001958 13 Atom -0.001387 0.006344 -0.004956 14 Atom -0.002528 0.004829 -0.002300 15 Atom -0.001518 0.002010 -0.000492 16 Atom 0.013492 -0.007428 -0.006063 17 Atom 0.001844 -0.000577 -0.001267 18 Atom 0.001696 -0.000633 -0.001063 19 Atom 0.702610 0.099336 -0.801946 20 Atom 1.268822 0.162197 -1.431019 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003163 -0.011014 0.004541 2 Atom 0.000193 -0.008653 0.000192 3 Atom 0.000547 -0.003878 -0.000703 4 Atom -0.001146 -0.002716 0.000610 5 Atom -0.008384 -0.014784 0.004903 6 Atom -0.000555 0.000396 -0.000596 7 Atom 0.009187 -0.007372 -0.007007 8 Atom 0.011025 0.000095 -0.000930 9 Atom 0.001486 0.006660 -0.011748 10 Atom 0.002440 -0.001927 -0.004149 11 Atom 0.001823 -0.001590 -0.009308 12 Atom -0.002470 0.001349 -0.003977 13 Atom -0.006980 0.002529 -0.002879 14 Atom -0.000760 0.000179 -0.001416 15 Atom -0.001416 0.000882 -0.002473 16 Atom 0.001969 -0.004813 -0.000105 17 Atom 0.001752 -0.000644 0.000251 18 Atom 0.001223 0.000191 0.000082 19 Atom -1.175182 0.195340 -0.206036 20 Atom -2.156069 0.378975 -0.314996 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0088 -4.715 -1.682 -1.573 0.5001 -0.5093 0.7003 1 H(1) Bbb -0.0064 -3.438 -1.227 -1.147 0.5204 0.8232 0.2271 Bcc 0.0153 8.153 2.909 2.720 0.6921 -0.2509 -0.6768 Baa -0.0063 -0.843 -0.301 -0.281 -0.3069 0.8729 -0.3792 2 C(13) Bbb -0.0056 -0.757 -0.270 -0.253 0.5465 0.4878 0.6807 Bcc 0.0119 1.600 0.571 0.534 0.7792 0.0017 -0.6268 Baa -0.0028 -1.515 -0.541 -0.505 -0.1282 0.9910 0.0375 3 H(1) Bbb -0.0027 -1.421 -0.507 -0.474 0.7912 0.0794 0.6064 Bcc 0.0055 2.936 1.048 0.979 -0.5980 -0.1074 0.7943 Baa -0.0022 -1.182 -0.422 -0.394 0.5383 0.4006 0.7414 4 H(1) Bbb -0.0021 -1.096 -0.391 -0.366 -0.0447 0.8921 -0.4496 Bcc 0.0043 2.278 0.813 0.760 0.8416 -0.2089 -0.4982 Baa -0.0160 -2.147 -0.766 -0.716 0.3686 -0.1680 0.9143 5 C(13) Bbb -0.0103 -1.380 -0.493 -0.460 0.3177 0.9471 0.0459 Bcc 0.0263 3.527 1.259 1.177 0.8736 -0.2735 -0.4025 Baa -0.0064 -3.398 -1.213 -1.134 0.0059 0.6993 0.7148 6 H(1) Bbb -0.0052 -2.776 -0.991 -0.926 0.0402 0.7141 -0.6989 Bcc 0.0116 6.174 2.203 2.060 0.9992 -0.0328 0.0239 Baa -0.0094 -1.267 -0.452 -0.423 0.5449 0.0666 0.8358 7 C(13) Bbb -0.0069 -0.926 -0.331 -0.309 -0.5845 0.7448 0.3218 Bcc 0.0163 2.193 0.783 0.732 0.6011 0.6639 -0.4448 Baa -0.0091 -4.840 -1.727 -1.614 -0.2699 0.2160 0.9383 8 H(1) Bbb -0.0072 -3.847 -1.373 -1.283 0.7816 -0.5200 0.3446 Bcc 0.0163 8.687 3.100 2.898 0.5624 0.8264 -0.0285 Baa -0.0137 -1.845 -0.658 -0.615 0.6538 -0.5950 -0.4675 9 C(13) Bbb -0.0046 -0.616 -0.220 -0.206 0.7312 0.6559 0.1877 Bcc 0.0183 2.461 0.878 0.821 0.1949 -0.4645 0.8638 Baa -0.0035 -1.855 -0.662 -0.619 -0.4780 0.7292 0.4897 10 H(1) Bbb -0.0027 -1.462 -0.522 -0.488 0.7999 0.1310 0.5857 Bcc 0.0062 3.317 1.184 1.107 0.3629 0.6716 -0.6459 Baa -0.0082 -4.401 -1.570 -1.468 0.9183 -0.3765 -0.1221 11 H(1) Bbb -0.0062 -3.334 -1.190 -1.112 0.3820 0.7623 0.5225 Bcc 0.0145 7.734 2.760 2.580 -0.1037 -0.5265 0.8438 Baa -0.0042 -0.559 -0.200 -0.187 0.8661 0.0161 -0.4996 12 C(13) Bbb -0.0036 -0.483 -0.172 -0.161 0.4358 0.4653 0.7705 Bcc 0.0078 1.042 0.372 0.348 -0.2448 0.8850 -0.3960 Baa -0.0064 -3.405 -1.215 -1.136 -0.6226 -0.1686 0.7641 13 H(1) Bbb -0.0049 -2.639 -0.942 -0.880 0.5995 0.5247 0.6043 Bcc 0.0113 6.045 2.157 2.016 -0.5029 0.8344 -0.2256 Baa -0.0026 -1.401 -0.500 -0.467 0.8570 -0.0104 -0.5152 14 H(1) Bbb -0.0026 -1.362 -0.486 -0.454 0.5054 0.2125 0.8363 Bcc 0.0052 2.763 0.986 0.922 -0.1008 0.9771 -0.1874 Baa -0.0020 -1.081 -0.386 -0.361 0.7912 -0.0928 -0.6045 15 H(1) Bbb -0.0020 -1.070 -0.382 -0.357 0.5396 0.5712 0.6185 Bcc 0.0040 2.151 0.768 0.718 -0.2878 0.8156 -0.5020 Baa -0.0078 0.564 0.201 0.188 -0.1846 0.8677 -0.4615 16 O(17) Bbb -0.0070 0.506 0.180 0.169 0.1546 0.4893 0.8583 Bcc 0.0148 -1.070 -0.382 -0.357 0.9706 0.0871 -0.2245 Baa -0.0019 0.140 0.050 0.047 -0.4102 0.6487 -0.6410 17 O(17) Bbb -0.0009 0.064 0.023 0.021 -0.2153 0.6141 0.7593 Bcc 0.0028 -0.204 -0.073 -0.068 0.8862 0.4495 -0.1123 Baa -0.0012 -0.617 -0.220 -0.206 -0.3940 0.9191 0.0020 18 H(1) Bbb -0.0011 -0.574 -0.205 -0.192 -0.0571 -0.0267 0.9980 Bcc 0.0022 1.192 0.425 0.398 0.9173 0.3931 0.0630 Baa -0.8674 62.762 22.395 20.935 0.3060 0.5392 0.7846 19 O(17) Bbb -0.7791 56.372 20.115 18.804 -0.5404 -0.5801 0.6095 Bcc 1.6464 -119.134 -42.510 -39.739 0.7838 -0.6105 0.1139 Baa -1.5187 109.892 39.212 36.656 0.5091 0.7365 0.4455 20 O(17) Bbb -1.4775 106.914 38.150 35.663 -0.3530 -0.2934 0.8884 Bcc 2.9962 -216.806 -77.362 -72.319 0.7850 -0.6095 0.1106 --------------------------------------------------------------------------------- 1\1\GINC-NODE144\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\10-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.116716 0428,2.2330639478,0.9601030867\C,-0.9201126615,1.5223586994,1.14007028 93\H,-0.7174256252,1.0002261301,2.0740105882\H,-1.858664136,2.06363480 23,1.2428201765\C,-1.0107406616,0.5468411617,-0.0154127538\H,-1.340555 2886,1.0646028616,-0.9209459653\C,0.2863830521,-0.2049873635,-0.353171 2244\H,0.0238143992,-1.0078358029,-1.0414345563\C,1.0540351883,-0.7539 977339,0.8298516582\H,0.3317160875,-1.2911646316,1.4473557736\H,1.4351 96295,0.0740029766,1.4264232597\C,2.1918322541,-1.6813512892,0.4236766 97\H,2.9299915513,-1.1575277855,-0.1829502034\H,1.8202915534,-2.528962 7087,-0.1539716594\H,2.7005059227,-2.0731153904,1.3034605081\O,-2.0117 977975,-0.3889315963,0.3706253624\O,-2.3483842816,-1.1913235972,-0.757 7957853\H,-3.2196491739,-0.8479488234,-0.9799599886\O,1.1151565543,0.6 43953426,-1.2051600739\O,1.7392778109,1.5831117172,-0.5559951894\\Vers ion=EM64L-G09RevD.01\State=2-A\HF=-497.8624625\S2=0.754656\S2-1=0.\S2A =0.750014\RMSD=8.914e-09\RMSF=1.658e-05\Dipole=-0.7555978,-0.1459497,0 .1570061\Quadrupole=2.040115,-1.8417135,-0.1984015,-4.2732215,4.253221 1,1.3460331\PG=C01 [X(C5H11O4)]\\@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 2 days 0 hours 20 minutes 18.4 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 10 20:37:07 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-r038.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.1167160428,2.2330639478,0.9601030867 C,0,-0.9201126615,1.5223586994,1.1400702893 H,0,-0.7174256252,1.0002261301,2.0740105882 H,0,-1.858664136,2.0636348023,1.2428201765 C,0,-1.0107406616,0.5468411617,-0.0154127538 H,0,-1.3405552886,1.0646028616,-0.9209459653 C,0,0.2863830521,-0.2049873635,-0.3531712244 H,0,0.0238143992,-1.0078358029,-1.0414345563 C,0,1.0540351883,-0.7539977339,0.8298516582 H,0,0.3317160875,-1.2911646316,1.4473557736 H,0,1.435196295,0.0740029766,1.4264232597 C,0,2.1918322541,-1.6813512892,0.423676697 H,0,2.9299915513,-1.1575277855,-0.1829502034 H,0,1.8202915534,-2.5289627087,-0.1539716594 H,0,2.7005059227,-2.0731153904,1.3034605081 O,0,-2.0117977975,-0.3889315963,0.3706253624 O,0,-2.3483842816,-1.1913235972,-0.7577957853 H,0,-3.2196491739,-0.8479488234,-0.9799599886 O,0,1.1151565543,0.643953426,-1.2051600739 O,0,1.7392778109,1.5831117172,-0.5559951894 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.089 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5149 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.094 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5368 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4237 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0896 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5134 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4606 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0916 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0894 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.523 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) 1.4249 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9625 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.3011 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.5252 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.1263 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.8014 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.542 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.8865 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.9187 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.158 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 115.6045 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 104.9813 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.702 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.8773 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 109.361 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.2114 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 115.7091 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 108.8303 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.4091 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 101.3345 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 112.2725 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 106.5634 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.2587 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.0397 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.2029 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.2168 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.3317 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.2144 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.092 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.6405 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.0256 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.8328 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.8966 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.7531 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.287 calculate D2E/DX2 analytically ! ! A33 A(7,19,20) 113.6199 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -67.3407 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 55.0098 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) 175.5934 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 172.7366 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -64.9129 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 55.6707 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 52.7169 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 175.0674 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -64.3491 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 168.0713 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 44.4074 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,19) -83.0829 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -68.281 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 168.0551 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 40.5648 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 49.8921 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -73.7717 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 158.7379 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 168.9095 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 50.9716 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -66.4649 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 49.0735 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -66.4427 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) 170.29 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -72.9012 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 171.5827 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 48.3154 calculate D2E/DX2 analytically ! ! D28 D(19,7,9,10) 174.8272 calculate D2E/DX2 analytically ! ! D29 D(19,7,9,11) 59.311 calculate D2E/DX2 analytically ! ! D30 D(19,7,9,12) -63.9563 calculate D2E/DX2 analytically ! ! D31 D(5,7,19,20) 77.5317 calculate D2E/DX2 analytically ! ! D32 D(8,7,19,20) -169.6877 calculate D2E/DX2 analytically ! ! D33 D(9,7,19,20) -51.885 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 61.6326 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -58.7312 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -178.5492 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -179.2407 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 60.3955 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -59.4225 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -61.0394 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 178.5968 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 58.7788 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -107.3236 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 -0.116716 2.233064 0.960103 2 6 0 -0.920113 1.522359 1.140070 3 1 0 -0.717426 1.000226 2.074011 4 1 0 -1.858664 2.063635 1.242820 5 6 0 -1.010741 0.546841 -0.015413 6 1 0 -1.340555 1.064603 -0.920946 7 6 0 0.286383 -0.204987 -0.353171 8 1 0 0.023814 -1.007836 -1.041435 9 6 0 1.054035 -0.753998 0.829852 10 1 0 0.331716 -1.291165 1.447356 11 1 0 1.435196 0.074003 1.426423 12 6 0 2.191832 -1.681351 0.423677 13 1 0 2.929992 -1.157528 -0.182950 14 1 0 1.820292 -2.528963 -0.153972 15 1 0 2.700506 -2.073115 1.303461 16 8 0 -2.011798 -0.388932 0.370625 17 8 0 -2.348384 -1.191324 -0.757796 18 1 0 -3.219649 -0.847949 -0.979960 19 8 0 1.115157 0.643953 -1.205160 20 8 0 1.739278 1.583112 -0.555995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087629 0.000000 3 H 1.766786 1.089013 0.000000 4 H 1.772856 1.088309 1.767524 0.000000 5 C 2.143422 1.514922 2.158074 2.145411 0.000000 6 H 2.530105 2.152696 3.059771 2.438931 1.094004 7 C 2.798441 2.582465 2.889876 3.506432 1.536833 8 H 3.811736 3.471577 3.779914 4.265616 2.130738 9 C 3.210944 3.029075 2.786271 4.073501 2.582625 10 H 3.585902 3.094740 2.596895 4.011768 2.705577 11 H 2.699524 2.779786 2.431263 3.852514 2.878381 12 C 4.576002 4.523403 4.286985 5.576956 3.926081 13 H 4.699480 4.873959 4.801398 5.944740 4.296779 14 H 5.260234 5.059404 4.884576 6.047950 4.182644 15 H 5.157307 5.105194 4.660626 6.156493 4.730428 16 O 3.288416 2.331706 2.550819 2.607538 1.423661 17 O 4.433729 3.606373 3.934723 3.851888 2.315521 18 H 4.783793 3.924379 4.359313 3.907730 2.784792 19 O 2.954851 3.227076 3.773360 4.105084 2.438108 20 O 2.483084 3.154788 3.645830 4.051151 2.988091 6 7 8 9 10 6 H 0.000000 7 C 2.140363 0.000000 8 H 2.484155 1.089594 0.000000 9 C 3.479463 1.513356 2.151163 0.000000 10 H 3.735637 2.103267 2.523719 1.091606 0.000000 11 H 3.767788 2.136484 3.041824 1.089388 1.755503 12 C 4.671834 2.532564 2.701939 1.523005 2.158749 13 H 4.870326 2.815133 3.034019 2.169750 3.070308 14 H 4.846949 2.791669 2.515700 2.169230 2.512419 15 H 5.578838 3.473085 3.714570 2.162231 2.498663 16 O 2.057057 2.416475 2.553561 3.121457 2.732294 17 O 2.476195 2.842284 2.396131 3.779992 3.472117 18 H 2.681852 3.619189 3.247984 4.642049 4.324407 19 O 2.507637 1.460634 1.986515 2.469671 3.375545 20 O 3.144426 2.312864 3.145072 2.802179 3.775726 11 12 13 14 15 11 H 0.000000 12 C 2.158534 0.000000 13 H 2.518167 1.089618 0.000000 14 H 3.069426 1.090947 1.764400 0.000000 15 H 2.495245 1.089150 1.760790 1.762578 0.000000 16 O 3.634664 4.398144 5.031746 4.420390 5.090429 17 O 4.548334 4.716945 5.309693 4.419473 5.524276 18 H 5.320551 5.652335 6.208796 5.376715 6.462451 19 O 2.711549 3.036343 2.753883 3.416081 4.023552 20 O 2.509952 3.438209 3.011323 4.132474 4.213019 16 17 18 19 20 16 O 0.000000 17 O 1.424941 0.000000 18 H 1.869140 0.962479 0.000000 19 O 3.650725 3.945186 4.589883 0.000000 20 O 4.337989 4.944411 5.539021 1.301138 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 -0.113760 2.231490 0.984289 2 6 0 -0.917847 1.518806 1.152994 3 1 0 -0.718505 0.985631 2.081400 4 1 0 -1.856710 2.058946 1.258828 5 6 0 -1.004474 0.557043 -0.014266 6 1 0 -1.331044 1.085526 -0.914767 7 6 0 0.293771 -0.190899 -0.356316 8 1 0 0.033568 -0.985513 -1.054955 9 6 0 1.057193 -0.753968 0.822831 10 1 0 0.332652 -1.298315 1.431379 11 1 0 1.436314 0.066866 1.430502 12 6 0 2.196340 -1.676593 0.409730 13 1 0 2.936682 -1.145720 -0.188045 14 1 0 1.826771 -2.517262 -0.179218 15 1 0 2.701869 -2.078806 1.286606 16 8 0 -2.006968 -0.383107 0.357133 17 8 0 -2.339633 -1.172046 -0.781887 18 1 0 -3.210079 -0.825957 -1.003048 19 8 0 1.125621 0.667961 -1.195265 20 8 0 1.747524 1.599292 -0.532831 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0034637 1.1555685 0.9621526 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 507.1836857735 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 = 507.1712537576 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-r038.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862462460 A.U. after 1 cycles NFock= 1 Conv=0.53D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.87032487D+02 **** Warning!!: The largest beta MO coefficient is 0.87044282D+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= 6.09D+01 1.00D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 9.03D+00 3.75D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.09D-01 7.55D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 6.36D-03 8.23D-03. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 9.13D-05 1.36D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 9.90D-07 1.23D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.00D-08 8.88D-06. 47 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.10D-10 1.01D-06. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.18D-12 8.50D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.52D-14 1.03D-08. 1 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 7.14D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 476 with 63 vectors. Isotropic polarizability for W= 0.000000 82.40 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 -- -19.37411 -19.32768 -19.32317 -19.32228 -10.35822 Alpha occ. eigenvalues -- -10.35299 -10.29240 -10.28680 -10.27809 -1.30813 Alpha occ. eigenvalues -- -1.25088 -1.03803 -0.98868 -0.88961 -0.85772 Alpha occ. eigenvalues -- -0.78629 -0.72925 -0.68300 -0.64333 -0.62476 Alpha occ. eigenvalues -- -0.60288 -0.59658 -0.57311 -0.55014 -0.53330 Alpha occ. eigenvalues -- -0.52026 -0.50434 -0.48740 -0.47088 -0.46194 Alpha occ. eigenvalues -- -0.44853 -0.43591 -0.42331 -0.40680 -0.37859 Alpha occ. eigenvalues -- -0.36672 -0.35522 Alpha virt. eigenvalues -- 0.02724 0.03477 0.03665 0.04558 0.05309 Alpha virt. eigenvalues -- 0.05550 0.05864 0.06400 0.07001 0.07739 Alpha virt. eigenvalues -- 0.08255 0.09444 0.10003 0.10857 0.11278 Alpha virt. eigenvalues -- 0.11781 0.11891 0.12380 0.12883 0.13240 Alpha virt. eigenvalues -- 0.13736 0.14131 0.14699 0.15110 0.15197 Alpha virt. eigenvalues -- 0.15618 0.16423 0.16786 0.17339 0.17696 Alpha virt. eigenvalues -- 0.18069 0.18723 0.19717 0.19994 0.20779 Alpha virt. eigenvalues -- 0.21411 0.22181 0.22356 0.22903 0.22992 Alpha virt. eigenvalues -- 0.23466 0.24130 0.24850 0.25092 0.25812 Alpha virt. eigenvalues -- 0.26045 0.26442 0.26912 0.27923 0.28101 Alpha virt. eigenvalues -- 0.28687 0.29374 0.30012 0.30193 0.30572 Alpha virt. eigenvalues -- 0.30817 0.31597 0.32482 0.32603 0.33523 Alpha virt. eigenvalues -- 0.33790 0.34214 0.34652 0.34822 0.35796 Alpha virt. eigenvalues -- 0.36215 0.37026 0.37603 0.37883 0.38161 Alpha virt. eigenvalues -- 0.38308 0.39394 0.39624 0.39824 0.40426 Alpha virt. eigenvalues -- 0.40848 0.41353 0.41719 0.42035 0.42416 Alpha virt. eigenvalues -- 0.43000 0.43315 0.43614 0.44045 0.44529 Alpha virt. eigenvalues -- 0.45698 0.46105 0.46302 0.46845 0.47341 Alpha virt. eigenvalues -- 0.48361 0.48951 0.49131 0.49252 0.49999 Alpha virt. eigenvalues -- 0.50508 0.50937 0.52524 0.52959 0.53081 Alpha virt. eigenvalues -- 0.53381 0.54144 0.54333 0.54971 0.56095 Alpha virt. eigenvalues -- 0.56411 0.56792 0.57633 0.57959 0.58368 Alpha virt. eigenvalues -- 0.59418 0.59712 0.60674 0.60866 0.61159 Alpha virt. eigenvalues -- 0.62033 0.62760 0.63527 0.64449 0.65196 Alpha virt. eigenvalues -- 0.65739 0.66968 0.67505 0.68209 0.68957 Alpha virt. eigenvalues -- 0.71130 0.71826 0.72740 0.73214 0.73748 Alpha virt. eigenvalues -- 0.73776 0.74877 0.75526 0.76358 0.76961 Alpha virt. eigenvalues -- 0.77453 0.78463 0.79134 0.79606 0.80210 Alpha virt. eigenvalues -- 0.80859 0.81700 0.81851 0.82468 0.83514 Alpha virt. eigenvalues -- 0.84249 0.84630 0.84933 0.85487 0.86043 Alpha virt. eigenvalues -- 0.87223 0.87530 0.88433 0.88872 0.89645 Alpha virt. eigenvalues -- 0.89732 0.90528 0.91157 0.91382 0.92054 Alpha virt. eigenvalues -- 0.92771 0.93238 0.94310 0.94898 0.95325 Alpha virt. eigenvalues -- 0.95721 0.96339 0.97148 0.97370 0.98324 Alpha virt. eigenvalues -- 0.98600 0.99883 1.00264 1.01161 1.01536 Alpha virt. eigenvalues -- 1.02192 1.02789 1.03694 1.04427 1.04853 Alpha virt. eigenvalues -- 1.05627 1.06013 1.06583 1.06744 1.07994 Alpha virt. eigenvalues -- 1.08650 1.09206 1.10132 1.10667 1.11255 Alpha virt. eigenvalues -- 1.12274 1.12413 1.13581 1.14027 1.14363 Alpha virt. eigenvalues -- 1.14785 1.16491 1.17306 1.18184 1.18696 Alpha virt. eigenvalues -- 1.19241 1.20377 1.20961 1.21171 1.22247 Alpha virt. eigenvalues -- 1.22538 1.23098 1.24951 1.25162 1.26193 Alpha virt. eigenvalues -- 1.26372 1.27493 1.28187 1.28578 1.30542 Alpha virt. eigenvalues -- 1.31553 1.31905 1.32822 1.34095 1.34328 Alpha virt. eigenvalues -- 1.35063 1.35898 1.37046 1.37741 1.38370 Alpha virt. eigenvalues -- 1.39695 1.40880 1.41189 1.42906 1.44024 Alpha virt. eigenvalues -- 1.44432 1.45761 1.46324 1.46769 1.47468 Alpha virt. eigenvalues -- 1.47783 1.48952 1.49550 1.49842 1.50270 Alpha virt. eigenvalues -- 1.51267 1.52438 1.52878 1.53363 1.54396 Alpha virt. eigenvalues -- 1.54703 1.55373 1.56491 1.57408 1.57791 Alpha virt. eigenvalues -- 1.58093 1.59297 1.60293 1.60966 1.61232 Alpha virt. eigenvalues -- 1.62128 1.62654 1.63330 1.63991 1.64732 Alpha virt. eigenvalues -- 1.66362 1.66665 1.67339 1.68366 1.68834 Alpha virt. eigenvalues -- 1.70154 1.70784 1.71134 1.72734 1.73545 Alpha virt. eigenvalues -- 1.74560 1.75080 1.75766 1.76198 1.77172 Alpha virt. eigenvalues -- 1.78728 1.79559 1.79945 1.80446 1.81362 Alpha virt. eigenvalues -- 1.82155 1.83199 1.84187 1.84721 1.85260 Alpha virt. eigenvalues -- 1.86330 1.87693 1.88380 1.89133 1.90474 Alpha virt. eigenvalues -- 1.90992 1.92263 1.93795 1.93995 1.95276 Alpha virt. eigenvalues -- 1.95673 1.97003 1.97163 1.99408 1.99897 Alpha virt. eigenvalues -- 2.00308 2.01259 2.03974 2.05263 2.05508 Alpha virt. eigenvalues -- 2.06926 2.08037 2.08862 2.10718 2.10901 Alpha virt. eigenvalues -- 2.11535 2.12631 2.13162 2.14304 2.14810 Alpha virt. eigenvalues -- 2.16696 2.17852 2.19030 2.20655 2.21683 Alpha virt. eigenvalues -- 2.22278 2.23004 2.23824 2.24392 2.26607 Alpha virt. eigenvalues -- 2.27094 2.28126 2.28796 2.29981 2.30486 Alpha virt. eigenvalues -- 2.32468 2.32947 2.33505 2.34112 2.36384 Alpha virt. eigenvalues -- 2.36659 2.38641 2.39303 2.40989 2.41575 Alpha virt. eigenvalues -- 2.43078 2.44270 2.46455 2.48127 2.48517 Alpha virt. eigenvalues -- 2.50470 2.51647 2.53650 2.54230 2.55856 Alpha virt. eigenvalues -- 2.58945 2.59664 2.60869 2.61699 2.65296 Alpha virt. eigenvalues -- 2.66934 2.68930 2.70263 2.71400 2.73132 Alpha virt. eigenvalues -- 2.76043 2.77781 2.78478 2.81396 2.81633 Alpha virt. eigenvalues -- 2.81766 2.82252 2.83308 2.86836 2.92547 Alpha virt. eigenvalues -- 2.93220 2.95964 2.97448 2.99421 3.00266 Alpha virt. eigenvalues -- 3.03465 3.05292 3.06025 3.08950 3.12211 Alpha virt. eigenvalues -- 3.14062 3.16652 3.18020 3.18487 3.21196 Alpha virt. eigenvalues -- 3.21385 3.22653 3.25698 3.26895 3.28045 Alpha virt. eigenvalues -- 3.30323 3.31508 3.32156 3.34459 3.35958 Alpha virt. eigenvalues -- 3.37145 3.40163 3.41249 3.42967 3.44560 Alpha virt. eigenvalues -- 3.45142 3.47197 3.47329 3.48985 3.50622 Alpha virt. eigenvalues -- 3.51507 3.53198 3.53889 3.54690 3.55989 Alpha virt. eigenvalues -- 3.56824 3.58459 3.60777 3.62095 3.63145 Alpha virt. eigenvalues -- 3.63904 3.65657 3.66595 3.67928 3.68819 Alpha virt. eigenvalues -- 3.70469 3.70897 3.72177 3.73280 3.73880 Alpha virt. eigenvalues -- 3.74716 3.75349 3.77051 3.78128 3.79830 Alpha virt. eigenvalues -- 3.79895 3.82790 3.83698 3.84204 3.84718 Alpha virt. eigenvalues -- 3.88275 3.88945 3.91492 3.92855 3.95333 Alpha virt. eigenvalues -- 3.96030 3.97594 3.98635 4.00447 4.01277 Alpha virt. eigenvalues -- 4.02356 4.04116 4.04538 4.05153 4.07392 Alpha virt. eigenvalues -- 4.08509 4.09405 4.10396 4.11173 4.12884 Alpha virt. eigenvalues -- 4.13234 4.15629 4.16567 4.18563 4.20058 Alpha virt. eigenvalues -- 4.21798 4.22030 4.24700 4.26171 4.26591 Alpha virt. eigenvalues -- 4.29918 4.31002 4.32028 4.33344 4.36083 Alpha virt. eigenvalues -- 4.36652 4.38893 4.39783 4.41135 4.41452 Alpha virt. eigenvalues -- 4.45159 4.46963 4.48198 4.48984 4.51503 Alpha virt. eigenvalues -- 4.52596 4.53750 4.55268 4.56812 4.58043 Alpha virt. eigenvalues -- 4.58923 4.60663 4.61559 4.62767 4.63937 Alpha virt. eigenvalues -- 4.64879 4.66303 4.66621 4.69508 4.70976 Alpha virt. eigenvalues -- 4.72391 4.74958 4.77058 4.78619 4.78852 Alpha virt. eigenvalues -- 4.82454 4.82827 4.85667 4.88694 4.88910 Alpha virt. eigenvalues -- 4.93045 4.93693 4.95672 4.97237 4.98302 Alpha virt. eigenvalues -- 4.99646 5.01379 5.01875 5.03918 5.05132 Alpha virt. eigenvalues -- 5.06138 5.09327 5.10306 5.11993 5.13150 Alpha virt. eigenvalues -- 5.15466 5.15937 5.17190 5.18709 5.19967 Alpha virt. eigenvalues -- 5.21415 5.23045 5.25367 5.26675 5.27566 Alpha virt. eigenvalues -- 5.29857 5.31110 5.32809 5.35628 5.37499 Alpha virt. eigenvalues -- 5.42392 5.43089 5.45489 5.47003 5.48990 Alpha virt. eigenvalues -- 5.50291 5.54267 5.55830 5.58260 5.60987 Alpha virt. eigenvalues -- 5.61920 5.65380 5.71535 5.74153 5.75705 Alpha virt. eigenvalues -- 5.76931 5.79111 5.80847 5.85729 5.87874 Alpha virt. eigenvalues -- 5.91781 5.96170 5.96756 5.97761 6.00170 Alpha virt. eigenvalues -- 6.01076 6.03663 6.05110 6.09024 6.10763 Alpha virt. eigenvalues -- 6.14909 6.22472 6.26515 6.27800 6.29709 Alpha virt. eigenvalues -- 6.31143 6.34073 6.40036 6.40425 6.44305 Alpha virt. eigenvalues -- 6.46577 6.48820 6.51525 6.52036 6.55123 Alpha virt. eigenvalues -- 6.57640 6.58168 6.62739 6.64378 6.65854 Alpha virt. eigenvalues -- 6.67446 6.67784 6.72074 6.73749 6.75865 Alpha virt. eigenvalues -- 6.79985 6.81805 6.86046 6.89071 6.90806 Alpha virt. eigenvalues -- 6.93953 6.95608 6.97661 7.01446 7.01952 Alpha virt. eigenvalues -- 7.03379 7.08624 7.10622 7.15658 7.19869 Alpha virt. eigenvalues -- 7.20848 7.24767 7.27095 7.27910 7.33183 Alpha virt. eigenvalues -- 7.42475 7.46386 7.49260 7.60992 7.70300 Alpha virt. eigenvalues -- 7.80258 7.83158 7.98053 8.21529 8.34294 Alpha virt. eigenvalues -- 8.36988 13.67310 15.00821 15.41957 15.72700 Alpha virt. eigenvalues -- 17.47095 17.59225 17.97778 18.43014 19.09637 Beta occ. eigenvalues -- -19.36511 -19.32763 -19.32317 -19.30560 -10.35790 Beta occ. eigenvalues -- -10.35331 -10.29225 -10.28675 -10.27810 -1.27970 Beta occ. eigenvalues -- -1.25072 -1.03714 -0.96187 -0.87927 -0.85685 Beta occ. eigenvalues -- -0.77987 -0.72803 -0.67726 -0.63661 -0.61948 Beta occ. eigenvalues -- -0.59599 -0.57202 -0.56580 -0.53401 -0.52911 Beta occ. eigenvalues -- -0.50369 -0.49000 -0.48322 -0.46984 -0.45674 Beta occ. eigenvalues -- -0.44495 -0.43499 -0.42169 -0.39981 -0.37033 Beta occ. eigenvalues -- -0.34698 Beta virt. eigenvalues -- -0.03311 0.02733 0.03495 0.03686 0.04573 Beta virt. eigenvalues -- 0.05337 0.05556 0.05881 0.06449 0.07027 Beta virt. eigenvalues -- 0.07746 0.08322 0.09453 0.10022 0.10864 Beta virt. eigenvalues -- 0.11373 0.11812 0.11930 0.12412 0.12913 Beta virt. eigenvalues -- 0.13241 0.13746 0.14278 0.14736 0.15116 Beta virt. eigenvalues -- 0.15323 0.15659 0.16433 0.16833 0.17409 Beta virt. eigenvalues -- 0.17771 0.18191 0.18762 0.19743 0.20085 Beta virt. eigenvalues -- 0.20866 0.21556 0.22206 0.22508 0.22974 Beta virt. eigenvalues -- 0.23357 0.23525 0.24294 0.24908 0.25336 Beta virt. eigenvalues -- 0.25991 0.26126 0.26596 0.27016 0.27981 Beta virt. eigenvalues -- 0.28391 0.28712 0.29476 0.30023 0.30277 Beta virt. eigenvalues -- 0.30605 0.30895 0.31642 0.32506 0.32643 Beta virt. eigenvalues -- 0.33691 0.33877 0.34235 0.34716 0.34866 Beta virt. eigenvalues -- 0.35827 0.36262 0.37059 0.37636 0.37906 Beta virt. eigenvalues -- 0.38205 0.38319 0.39429 0.39646 0.39880 Beta virt. eigenvalues -- 0.40467 0.40854 0.41352 0.41739 0.42077 Beta virt. eigenvalues -- 0.42432 0.43022 0.43356 0.43627 0.44089 Beta virt. eigenvalues -- 0.44576 0.45689 0.46136 0.46360 0.46899 Beta virt. eigenvalues -- 0.47353 0.48376 0.49026 0.49149 0.49283 Beta virt. eigenvalues -- 0.50042 0.50514 0.50999 0.52558 0.53038 Beta virt. eigenvalues -- 0.53076 0.53398 0.54154 0.54345 0.54993 Beta virt. eigenvalues -- 0.56131 0.56461 0.56837 0.57737 0.57991 Beta virt. eigenvalues -- 0.58436 0.59448 0.59730 0.60764 0.60942 Beta virt. eigenvalues -- 0.61201 0.62117 0.62776 0.63589 0.64512 Beta virt. eigenvalues -- 0.65207 0.65764 0.66993 0.67524 0.68327 Beta virt. eigenvalues -- 0.69027 0.71181 0.71838 0.72856 0.73245 Beta virt. eigenvalues -- 0.73779 0.73957 0.74925 0.75608 0.76492 Beta virt. eigenvalues -- 0.77005 0.77503 0.78530 0.79164 0.79642 Beta virt. eigenvalues -- 0.80418 0.80913 0.81734 0.81889 0.82585 Beta virt. eigenvalues -- 0.83591 0.84587 0.84677 0.85066 0.85538 Beta virt. eigenvalues -- 0.86190 0.87273 0.87650 0.88475 0.88905 Beta virt. eigenvalues -- 0.89699 0.89756 0.90593 0.91380 0.91427 Beta virt. eigenvalues -- 0.92067 0.92834 0.93263 0.94375 0.94941 Beta virt. eigenvalues -- 0.95398 0.95757 0.96419 0.97201 0.97413 Beta virt. eigenvalues -- 0.98401 0.98643 0.99966 1.00339 1.01223 Beta virt. eigenvalues -- 1.01598 1.02281 1.02824 1.03845 1.04559 Beta virt. eigenvalues -- 1.04940 1.05708 1.06051 1.06706 1.06870 Beta virt. eigenvalues -- 1.08050 1.08687 1.09234 1.10161 1.10690 Beta virt. eigenvalues -- 1.11305 1.12343 1.12463 1.13625 1.14096 Beta virt. eigenvalues -- 1.14422 1.14821 1.16512 1.17369 1.18197 Beta virt. eigenvalues -- 1.18791 1.19365 1.20454 1.20986 1.21184 Beta virt. eigenvalues -- 1.22256 1.22564 1.23238 1.24981 1.25234 Beta virt. eigenvalues -- 1.26242 1.26392 1.27518 1.28233 1.28629 Beta virt. eigenvalues -- 1.30691 1.31574 1.31950 1.32859 1.34121 Beta virt. eigenvalues -- 1.34373 1.35151 1.35949 1.37107 1.37799 Beta virt. eigenvalues -- 1.38421 1.39722 1.40929 1.41209 1.42994 Beta virt. eigenvalues -- 1.44178 1.44486 1.45823 1.46569 1.46858 Beta virt. eigenvalues -- 1.47679 1.47814 1.49155 1.49650 1.50045 Beta virt. eigenvalues -- 1.50288 1.51374 1.52545 1.52912 1.53449 Beta virt. eigenvalues -- 1.54451 1.54774 1.55601 1.56506 1.57498 Beta virt. eigenvalues -- 1.57807 1.58176 1.59345 1.60322 1.61032 Beta virt. eigenvalues -- 1.61272 1.62212 1.62725 1.63391 1.64037 Beta virt. eigenvalues -- 1.64851 1.66386 1.66707 1.67388 1.68427 Beta virt. eigenvalues -- 1.68876 1.70217 1.70820 1.71280 1.72852 Beta virt. eigenvalues -- 1.73657 1.74612 1.75120 1.75808 1.76222 Beta virt. eigenvalues -- 1.77268 1.78919 1.79682 1.80317 1.80499 Beta virt. eigenvalues -- 1.81456 1.82207 1.83255 1.84310 1.84798 Beta virt. eigenvalues -- 1.85308 1.86373 1.87750 1.88486 1.89229 Beta virt. eigenvalues -- 1.90543 1.91059 1.92360 1.93965 1.94239 Beta virt. eigenvalues -- 1.95363 1.95828 1.97113 1.97260 1.99545 Beta virt. eigenvalues -- 2.00149 2.00469 2.01294 2.04121 2.05425 Beta virt. eigenvalues -- 2.05618 2.07058 2.08428 2.09274 2.10994 Beta virt. eigenvalues -- 2.11309 2.11618 2.12882 2.13253 2.14490 Beta virt. eigenvalues -- 2.14944 2.17055 2.18020 2.19158 2.20947 Beta virt. eigenvalues -- 2.21815 2.22472 2.23308 2.23966 2.24606 Beta virt. eigenvalues -- 2.27098 2.27722 2.28448 2.29283 2.30361 Beta virt. eigenvalues -- 2.30715 2.32639 2.33354 2.33773 2.34739 Beta virt. eigenvalues -- 2.36496 2.36939 2.39239 2.39470 2.41256 Beta virt. eigenvalues -- 2.41953 2.43263 2.44551 2.46882 2.48381 Beta virt. eigenvalues -- 2.48945 2.50587 2.51921 2.53913 2.54458 Beta virt. eigenvalues -- 2.56153 2.59232 2.59800 2.61176 2.61984 Beta virt. eigenvalues -- 2.65536 2.67137 2.69351 2.70649 2.71575 Beta virt. eigenvalues -- 2.73438 2.76145 2.78054 2.78725 2.81574 Beta virt. eigenvalues -- 2.81883 2.82077 2.82459 2.83401 2.86995 Beta virt. eigenvalues -- 2.92671 2.93450 2.96287 2.97779 2.99816 Beta virt. eigenvalues -- 3.00487 3.03835 3.05439 3.06275 3.09246 Beta virt. eigenvalues -- 3.12375 3.14268 3.16760 3.18136 3.18716 Beta virt. eigenvalues -- 3.21256 3.21467 3.22749 3.25863 3.27356 Beta virt. eigenvalues -- 3.28260 3.30455 3.32159 3.32656 3.34611 Beta virt. eigenvalues -- 3.36184 3.37229 3.40380 3.41503 3.43164 Beta virt. eigenvalues -- 3.44632 3.45209 3.47245 3.47442 3.49044 Beta virt. eigenvalues -- 3.50752 3.51636 3.53249 3.53931 3.54786 Beta virt. eigenvalues -- 3.56103 3.56887 3.58518 3.61068 3.62138 Beta virt. eigenvalues -- 3.63218 3.64023 3.65756 3.66752 3.67973 Beta virt. eigenvalues -- 3.68899 3.70522 3.70939 3.72249 3.73380 Beta virt. eigenvalues -- 3.73933 3.74790 3.75412 3.77096 3.78186 Beta virt. eigenvalues -- 3.79899 3.79927 3.82837 3.83791 3.84250 Beta virt. eigenvalues -- 3.84826 3.88354 3.88980 3.91517 3.92930 Beta virt. eigenvalues -- 3.95401 3.96060 3.97653 3.98684 4.00544 Beta virt. eigenvalues -- 4.01304 4.02412 4.04172 4.04601 4.05194 Beta virt. eigenvalues -- 4.07430 4.08573 4.09490 4.10494 4.11221 Beta virt. eigenvalues -- 4.12994 4.13317 4.15676 4.16654 4.18616 Beta virt. eigenvalues -- 4.20114 4.21919 4.22087 4.24775 4.26272 Beta virt. eigenvalues -- 4.26663 4.30034 4.31078 4.32085 4.33439 Beta virt. eigenvalues -- 4.36257 4.36724 4.39073 4.40273 4.41399 Beta virt. eigenvalues -- 4.41472 4.45284 4.47229 4.48554 4.49073 Beta virt. eigenvalues -- 4.51769 4.53013 4.53874 4.55774 4.57159 Beta virt. eigenvalues -- 4.58290 4.59298 4.60781 4.61712 4.62954 Beta virt. eigenvalues -- 4.63986 4.65428 4.66455 4.67894 4.69782 Beta virt. eigenvalues -- 4.71354 4.72725 4.75196 4.77215 4.78778 Beta virt. eigenvalues -- 4.79356 4.82577 4.82904 4.85765 4.88933 Beta virt. eigenvalues -- 4.89000 4.93187 4.94220 4.95747 4.97386 Beta virt. eigenvalues -- 4.98508 4.99824 5.01540 5.01913 5.04026 Beta virt. eigenvalues -- 5.05296 5.06247 5.09373 5.10422 5.12022 Beta virt. eigenvalues -- 5.13290 5.15594 5.15997 5.17210 5.18809 Beta virt. eigenvalues -- 5.19983 5.21452 5.23072 5.25446 5.26753 Beta virt. eigenvalues -- 5.27638 5.29976 5.31136 5.32863 5.35821 Beta virt. eigenvalues -- 5.37580 5.42482 5.43132 5.45539 5.47052 Beta virt. eigenvalues -- 5.49116 5.50334 5.54311 5.55871 5.58357 Beta virt. eigenvalues -- 5.61041 5.62022 5.65471 5.71739 5.74305 Beta virt. eigenvalues -- 5.75757 5.76997 5.79202 5.81709 5.85861 Beta virt. eigenvalues -- 5.88250 5.92189 5.96247 5.97494 5.98567 Beta virt. eigenvalues -- 6.00351 6.01259 6.04178 6.06010 6.09824 Beta virt. eigenvalues -- 6.11058 6.15048 6.23572 6.26688 6.28493 Beta virt. eigenvalues -- 6.31534 6.32377 6.36378 6.40927 6.42443 Beta virt. eigenvalues -- 6.44610 6.46757 6.49221 6.51907 6.54130 Beta virt. eigenvalues -- 6.55355 6.58224 6.59603 6.63304 6.65738 Beta virt. eigenvalues -- 6.67420 6.68072 6.68595 6.72501 6.75150 Beta virt. eigenvalues -- 6.76228 6.80173 6.87302 6.89236 6.90956 Beta virt. eigenvalues -- 6.91400 6.94998 6.95844 7.00716 7.02139 Beta virt. eigenvalues -- 7.02803 7.05151 7.08917 7.10821 7.18613 Beta virt. eigenvalues -- 7.21572 7.22243 7.25390 7.27589 7.29759 Beta virt. eigenvalues -- 7.34375 7.43689 7.46587 7.52247 7.61039 Beta virt. eigenvalues -- 7.70357 7.80539 7.83912 7.99375 8.21538 Beta virt. eigenvalues -- 8.35172 8.37157 13.70028 15.00892 15.41974 Beta virt. eigenvalues -- 15.74052 17.47109 17.59237 17.97794 18.43037 Beta virt. eigenvalues -- 19.09663 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.322011 0.344494 0.003393 -0.018756 0.037425 0.004078 2 C 0.344494 6.275932 0.340732 0.521577 -0.272056 -0.154257 3 H 0.003393 0.340732 0.453309 -0.025085 0.003192 -0.008838 4 H -0.018756 0.521577 -0.025085 0.500910 -0.087591 -0.035941 5 C 0.037425 -0.272056 0.003192 -0.087591 5.943262 0.461356 6 H 0.004078 -0.154257 -0.008838 -0.035941 0.461356 0.583339 7 C -0.004642 0.035857 -0.033448 -0.013848 -0.345545 -0.097232 8 H 0.000755 0.032287 0.001049 0.001267 -0.154482 -0.066448 9 C 0.001704 -0.081059 0.008779 0.002206 0.104324 0.010220 10 H 0.000998 -0.001286 -0.002458 -0.002658 -0.032112 0.004111 11 H 0.000397 -0.041505 -0.030907 0.000216 -0.037181 -0.001085 12 C -0.002387 -0.008951 0.002062 0.000806 0.000840 0.000067 13 H -0.000124 -0.000412 -0.000189 0.000082 0.002361 0.000053 14 H -0.000210 -0.000515 0.000335 0.000148 0.006625 0.000180 15 H 0.000211 0.000638 -0.000188 -0.000067 -0.002076 -0.000047 16 O -0.005879 0.025734 0.019934 0.002421 -0.069359 -0.101801 17 O -0.001037 -0.003265 -0.002546 0.002058 -0.143741 -0.005012 18 H 0.000257 -0.004358 -0.001721 0.000127 0.002793 0.005793 19 O 0.001791 0.029394 0.007844 0.000258 0.151992 -0.008078 20 O -0.010280 -0.014254 -0.007864 0.005022 0.050709 0.009827 7 8 9 10 11 12 1 H -0.004642 0.000755 0.001704 0.000998 0.000397 -0.002387 2 C 0.035857 0.032287 -0.081059 -0.001286 -0.041505 -0.008951 3 H -0.033448 0.001049 0.008779 -0.002458 -0.030907 0.002062 4 H -0.013848 0.001267 0.002206 -0.002658 0.000216 0.000806 5 C -0.345545 -0.154482 0.104324 -0.032112 -0.037181 0.000840 6 H -0.097232 -0.066448 0.010220 0.004111 -0.001085 0.000067 7 C 6.559965 0.250025 -0.299705 -0.048020 -0.093185 0.048281 8 H 0.250025 0.736827 -0.128962 -0.010498 0.013009 -0.027894 9 C -0.299705 -0.128962 6.051495 0.342569 0.448215 -0.126623 10 H -0.048020 -0.010498 0.342569 0.482558 -0.013905 -0.100312 11 H -0.093185 0.013009 0.448215 -0.013905 0.611867 -0.101236 12 C 0.048281 -0.027894 -0.126623 -0.100312 -0.101236 6.217670 13 H -0.052567 -0.011523 0.027583 0.007328 0.000881 0.376984 14 H -0.007727 -0.015195 0.009397 -0.013403 -0.009751 0.411491 15 H 0.017742 0.005108 -0.061769 -0.007408 -0.008025 0.445247 16 O 0.010072 -0.001526 0.026378 -0.005607 0.010556 0.006346 17 O 0.075534 -0.052485 0.015398 0.003020 -0.003315 0.001160 18 H 0.019372 0.007641 -0.004401 0.000326 -0.000279 -0.000231 19 O -0.454694 0.049300 0.018272 0.005927 0.000609 -0.002061 20 O -0.105381 -0.019112 -0.028312 0.009513 0.030090 -0.015003 13 14 15 16 17 18 1 H -0.000124 -0.000210 0.000211 -0.005879 -0.001037 0.000257 2 C -0.000412 -0.000515 0.000638 0.025734 -0.003265 -0.004358 3 H -0.000189 0.000335 -0.000188 0.019934 -0.002546 -0.001721 4 H 0.000082 0.000148 -0.000067 0.002421 0.002058 0.000127 5 C 0.002361 0.006625 -0.002076 -0.069359 -0.143741 0.002793 6 H 0.000053 0.000180 -0.000047 -0.101801 -0.005012 0.005793 7 C -0.052567 -0.007727 0.017742 0.010072 0.075534 0.019372 8 H -0.011523 -0.015195 0.005108 -0.001526 -0.052485 0.007641 9 C 0.027583 0.009397 -0.061769 0.026378 0.015398 -0.004401 10 H 0.007328 -0.013403 -0.007408 -0.005607 0.003020 0.000326 11 H 0.000881 -0.009751 -0.008025 0.010556 -0.003315 -0.000279 12 C 0.376984 0.411491 0.445247 0.006346 0.001160 -0.000231 13 H 0.352847 0.008473 -0.008027 0.000089 0.000111 0.000059 14 H 0.008473 0.352241 -0.003349 0.001174 0.002374 -0.000526 15 H -0.008027 -0.003349 0.374577 0.000260 -0.000133 0.000024 16 O 0.000089 0.001174 0.000260 8.753043 -0.176311 0.006014 17 O 0.000111 0.002374 -0.000133 -0.176311 8.403620 0.179439 18 H 0.000059 -0.000526 0.000024 0.006014 0.179439 0.638010 19 O 0.012987 -0.006460 -0.000972 -0.002504 0.001110 -0.001692 20 O 0.015015 -0.000623 -0.000204 -0.002092 -0.000932 0.000096 19 20 1 H 0.001791 -0.010280 2 C 0.029394 -0.014254 3 H 0.007844 -0.007864 4 H 0.000258 0.005022 5 C 0.151992 0.050709 6 H -0.008078 0.009827 7 C -0.454694 -0.105381 8 H 0.049300 -0.019112 9 C 0.018272 -0.028312 10 H 0.005927 0.009513 11 H 0.000609 0.030090 12 C -0.002061 -0.015003 13 H 0.012987 0.015015 14 H -0.006460 -0.000623 15 H -0.000972 -0.000204 16 O -0.002504 -0.002092 17 O 0.001110 -0.000932 18 H -0.001692 0.000096 19 O 8.835703 -0.303930 20 O -0.303930 8.769361 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001179 0.000784 0.002002 -0.003291 -0.004653 0.001194 2 C 0.000784 0.005561 0.000982 -0.007700 -0.019433 0.002975 3 H 0.002002 0.000982 0.004075 -0.005273 -0.008481 0.001227 4 H -0.003291 -0.007700 -0.005273 0.010927 0.005998 -0.002556 5 C -0.004653 -0.019433 -0.008481 0.005998 0.009010 -0.005961 6 H 0.001194 0.002975 0.001227 -0.002556 -0.005961 0.005365 7 C 0.002764 0.013967 0.004358 0.001922 0.021150 -0.000352 8 H -0.000358 -0.003713 -0.000908 0.000516 0.005117 -0.004550 9 C -0.000366 0.001766 -0.001099 0.000632 0.013296 0.000198 10 H 0.001760 0.010069 0.005104 -0.001438 -0.009076 0.001701 11 H -0.000938 -0.003236 -0.002998 0.001715 0.019001 -0.000928 12 C -0.000376 -0.002054 -0.000587 0.000183 0.001783 -0.000245 13 H 0.000079 0.000536 0.000059 0.000061 0.000626 -0.000019 14 H -0.000035 -0.000223 -0.000067 -0.000010 -0.000357 0.000026 15 H -0.000015 -0.000184 0.000036 -0.000019 0.000211 0.000008 16 O 0.000240 0.004148 0.001181 0.000501 0.002458 0.001262 17 O -0.000126 -0.000727 -0.000250 0.000326 0.001062 -0.001194 18 H 0.000010 -0.000021 -0.000001 -0.000019 -0.000567 0.000046 19 O 0.000369 0.004471 0.000938 -0.002162 -0.032563 0.006024 20 O -0.001974 -0.008049 -0.001811 0.002324 0.007969 -0.004164 7 8 9 10 11 12 1 H 0.002764 -0.000358 -0.000366 0.001760 -0.000938 -0.000376 2 C 0.013967 -0.003713 0.001766 0.010069 -0.003236 -0.002054 3 H 0.004358 -0.000908 -0.001099 0.005104 -0.002998 -0.000587 4 H 0.001922 0.000516 0.000632 -0.001438 0.001715 0.000183 5 C 0.021150 0.005117 0.013296 -0.009076 0.019001 0.001783 6 H -0.000352 -0.004550 0.000198 0.001701 -0.000928 -0.000245 7 C -0.075887 -0.011716 0.018266 0.003718 0.000729 -0.010670 8 H -0.011716 0.011184 -0.001354 -0.011890 0.005105 0.006529 9 C 0.018266 -0.001354 0.005726 -0.013795 -0.002740 -0.000573 10 H 0.003718 -0.011890 -0.013795 0.072223 -0.034125 -0.022984 11 H 0.000729 0.005105 -0.002740 -0.034125 0.012162 0.013501 12 C -0.010670 0.006529 -0.000573 -0.022984 0.013501 0.011733 13 H 0.005033 -0.000745 0.001971 0.004656 -0.003849 -0.006310 14 H -0.001503 -0.000338 0.000237 -0.003284 0.002230 0.002116 15 H -0.000931 0.000581 -0.001514 -0.005835 0.000768 0.005112 16 O -0.005662 -0.001275 -0.002241 0.002101 -0.001717 -0.000536 17 O -0.000293 0.001495 0.000333 -0.001009 0.000454 0.000236 18 H 0.000364 -0.000055 -0.000007 -0.000051 0.000014 0.000032 19 O 0.011341 0.012295 -0.007834 -0.003480 0.003769 0.004270 20 O 0.025477 -0.001326 -0.007958 0.004060 -0.013212 -0.001896 13 14 15 16 17 18 1 H 0.000079 -0.000035 -0.000015 0.000240 -0.000126 0.000010 2 C 0.000536 -0.000223 -0.000184 0.004148 -0.000727 -0.000021 3 H 0.000059 -0.000067 0.000036 0.001181 -0.000250 -0.000001 4 H 0.000061 -0.000010 -0.000019 0.000501 0.000326 -0.000019 5 C 0.000626 -0.000357 0.000211 0.002458 0.001062 -0.000567 6 H -0.000019 0.000026 0.000008 0.001262 -0.001194 0.000046 7 C 0.005033 -0.001503 -0.000931 -0.005662 -0.000293 0.000364 8 H -0.000745 -0.000338 0.000581 -0.001275 0.001495 -0.000055 9 C 0.001971 0.000237 -0.001514 -0.002241 0.000333 -0.000007 10 H 0.004656 -0.003284 -0.005835 0.002101 -0.001009 -0.000051 11 H -0.003849 0.002230 0.000768 -0.001717 0.000454 0.000014 12 C -0.006310 0.002116 0.005112 -0.000536 0.000236 0.000032 13 H 0.004112 -0.001432 -0.002074 -0.000028 0.000017 -0.000008 14 H -0.001432 0.001015 0.001300 0.000056 -0.000022 0.000002 15 H -0.002074 0.001300 0.001880 -0.000039 -0.000002 0.000007 16 O -0.000028 0.000056 -0.000039 -0.000445 -0.000242 0.000102 17 O 0.000017 -0.000022 -0.000002 -0.000242 0.000611 -0.000049 18 H -0.000008 0.000002 0.000007 0.000102 -0.000049 0.000045 19 O -0.005568 0.000472 0.000618 0.002140 -0.001009 0.000072 20 O 0.003094 -0.000258 -0.000719 0.000084 0.000272 -0.000017 19 20 1 H 0.000369 -0.001974 2 C 0.004471 -0.008049 3 H 0.000938 -0.001811 4 H -0.002162 0.002324 5 C -0.032563 0.007969 6 H 0.006024 -0.004164 7 C 0.011341 0.025477 8 H 0.012295 -0.001326 9 C -0.007834 -0.007958 10 H -0.003480 0.004060 11 H 0.003769 -0.013212 12 C 0.004270 -0.001896 13 H -0.005568 0.003094 14 H 0.000472 -0.000258 15 H 0.000618 -0.000719 16 O 0.002140 0.000084 17 O -0.001009 0.000272 18 H 0.000072 -0.000017 19 O 0.470609 -0.168395 20 O -0.168395 0.862339 Mulliken charges and spin densities: 1 2 1 H 0.325801 -0.004109 2 C -1.024728 -0.000081 3 H 0.272616 -0.001514 4 H 0.146850 0.002636 5 C 0.379266 0.006589 6 H 0.399714 0.000059 7 C 0.539146 0.002076 8 H 0.390857 0.004595 9 C -0.335709 0.002943 10 H 0.381317 -0.001575 11 H 0.224532 -0.004297 12 C -1.126255 -0.000737 13 H 0.267988 0.000210 14 H 0.265321 -0.000073 15 H 0.248460 -0.000812 16 O -0.496942 0.002087 17 O -0.295048 -0.000117 18 H 0.153255 -0.000102 19 O -0.334796 0.296378 20 O -0.381646 0.695842 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.279462 -0.003067 5 C 0.778980 0.006648 7 C 0.930004 0.006671 9 C 0.270140 -0.002928 12 C -0.344486 -0.001412 16 O -0.496942 0.002087 17 O -0.141793 -0.000219 19 O -0.334796 0.296378 20 O -0.381646 0.695842 APT charges: 1 1 H 0.039653 2 C -0.028934 3 H 0.015869 4 H 0.002135 5 C 0.438830 6 H -0.057781 7 C 0.301413 8 H 0.003053 9 C 0.017830 10 H 0.007876 11 H 0.003063 12 C 0.068121 13 H -0.003805 14 H -0.015441 15 H -0.020300 16 O -0.319150 17 O -0.312298 18 H 0.249929 19 O -0.263278 20 O -0.126786 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.028723 5 C 0.381050 7 C 0.304466 9 C 0.028769 12 C 0.028575 16 O -0.319150 17 O -0.062369 19 O -0.263278 20 O -0.126786 Electronic spatial extent (au): = 1348.1841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9220 Y= -0.3754 Z= 0.3879 Tot= 1.9963 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7792 YY= -57.0000 ZZ= -54.6662 XY= -5.8218 XZ= 5.6629 YZ= 1.7625 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7026 YY= -2.5182 ZZ= -0.1844 XY= -5.8218 XZ= 5.6629 YZ= 1.7625 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.7886 YYY= 2.6273 ZZZ= -5.3212 XYY= -5.5373 XXY= -4.2327 XXZ= -13.1334 XZZ= -6.5784 YZZ= -1.2364 YYZ= 0.4464 XYZ= 0.4156 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -779.9709 YYYY= -512.6507 ZZZZ= -271.4451 XXXY= 29.3042 XXXZ= 54.8730 YYYX= 10.4934 YYYZ= 1.3970 ZZZX= 7.0589 ZZZY= -1.3241 XXYY= -246.5896 XXZZ= -184.5441 YYZZ= -128.9753 XXYZ= 10.3974 YYXZ= 3.9939 ZZXY= 5.7717 N-N= 5.071712537576D+02 E-N=-2.181294218095D+03 KE= 4.950172687233D+02 Exact polarizability: 87.972 2.592 84.338 2.616 3.620 74.885 Approx polarizability: 86.724 7.293 89.591 3.287 5.328 86.054 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00031 1.40693 0.50203 0.46930 2 C(13) 0.00267 2.99744 1.06956 0.99984 3 H(1) -0.00004 -0.17496 -0.06243 -0.05836 4 H(1) 0.00054 2.42618 0.86572 0.80929 5 C(13) 0.01208 13.58460 4.84732 4.53134 6 H(1) -0.00026 -1.17968 -0.42094 -0.39350 7 C(13) -0.00990 -11.12396 -3.96931 -3.71055 8 H(1) -0.00004 -0.19055 -0.06799 -0.06356 9 C(13) 0.00191 2.14910 0.76685 0.71686 10 H(1) -0.00043 -1.90362 -0.67926 -0.63498 11 H(1) -0.00018 -0.79850 -0.28492 -0.26635 12 C(13) -0.00054 -0.60336 -0.21529 -0.20126 13 H(1) 0.00000 -0.01637 -0.00584 -0.00546 14 H(1) 0.00000 -0.01777 -0.00634 -0.00593 15 H(1) 0.00004 0.17928 0.06397 0.05980 16 O(17) 0.00008 -0.05117 -0.01826 -0.01707 17 O(17) -0.00015 0.09078 0.03239 0.03028 18 H(1) 0.00002 0.09293 0.03316 0.03100 19 O(17) 0.04076 -24.71004 -8.81716 -8.24238 20 O(17) 0.03984 -24.14845 -8.61677 -8.05506 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003365 -0.005698 0.002333 2 Atom 0.004962 -0.006128 0.001166 3 Atom 0.000255 -0.002743 0.002488 4 Atom 0.002378 -0.001804 -0.000574 5 Atom 0.016848 -0.007711 -0.009137 6 Atom 0.011544 -0.005755 -0.005789 7 Atom 0.000743 0.003333 -0.004077 8 Atom 0.000083 0.008746 -0.008830 9 Atom -0.007633 -0.002885 0.010518 10 Atom -0.001729 0.000908 0.000820 11 Atom -0.007712 -0.000782 0.008494 12 Atom -0.003345 0.005303 -0.001958 13 Atom -0.001387 0.006344 -0.004956 14 Atom -0.002528 0.004829 -0.002300 15 Atom -0.001518 0.002010 -0.000492 16 Atom 0.013491 -0.007428 -0.006063 17 Atom 0.001844 -0.000577 -0.001267 18 Atom 0.001696 -0.000633 -0.001063 19 Atom 0.702605 0.099340 -0.801945 20 Atom 1.268810 0.162208 -1.431018 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003163 -0.011014 0.004541 2 Atom 0.000193 -0.008653 0.000192 3 Atom 0.000547 -0.003878 -0.000703 4 Atom -0.001146 -0.002716 0.000610 5 Atom -0.008384 -0.014784 0.004903 6 Atom -0.000555 0.000396 -0.000596 7 Atom 0.009187 -0.007372 -0.007007 8 Atom 0.011025 0.000095 -0.000930 9 Atom 0.001486 0.006660 -0.011748 10 Atom 0.002440 -0.001927 -0.004149 11 Atom 0.001823 -0.001590 -0.009308 12 Atom -0.002470 0.001349 -0.003977 13 Atom -0.006980 0.002529 -0.002879 14 Atom -0.000760 0.000179 -0.001416 15 Atom -0.001416 0.000882 -0.002473 16 Atom 0.001969 -0.004813 -0.000105 17 Atom 0.001752 -0.000645 0.000251 18 Atom 0.001223 0.000191 0.000082 19 Atom -1.175182 0.195339 -0.206037 20 Atom -2.156073 0.378982 -0.315002 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0088 -4.715 -1.682 -1.573 0.5001 -0.5093 0.7003 1 H(1) Bbb -0.0064 -3.438 -1.227 -1.147 0.5204 0.8232 0.2271 Bcc 0.0153 8.153 2.909 2.720 0.6921 -0.2509 -0.6768 Baa -0.0063 -0.843 -0.301 -0.281 -0.3069 0.8729 -0.3792 2 C(13) Bbb -0.0056 -0.757 -0.270 -0.253 0.5465 0.4878 0.6807 Bcc 0.0119 1.600 0.571 0.534 0.7792 0.0017 -0.6268 Baa -0.0028 -1.515 -0.541 -0.505 -0.1282 0.9910 0.0375 3 H(1) Bbb -0.0027 -1.421 -0.507 -0.474 0.7912 0.0794 0.6064 Bcc 0.0055 2.936 1.048 0.979 -0.5980 -0.1074 0.7943 Baa -0.0022 -1.182 -0.422 -0.394 0.5383 0.4006 0.7414 4 H(1) Bbb -0.0021 -1.096 -0.391 -0.366 -0.0447 0.8921 -0.4496 Bcc 0.0043 2.278 0.813 0.760 0.8416 -0.2089 -0.4982 Baa -0.0160 -2.147 -0.766 -0.716 0.3686 -0.1680 0.9143 5 C(13) Bbb -0.0103 -1.380 -0.492 -0.460 0.3177 0.9471 0.0460 Bcc 0.0263 3.527 1.259 1.177 0.8736 -0.2735 -0.4025 Baa -0.0064 -3.398 -1.213 -1.134 0.0059 0.6993 0.7148 6 H(1) Bbb -0.0052 -2.776 -0.991 -0.926 0.0402 0.7141 -0.6989 Bcc 0.0116 6.174 2.203 2.060 0.9992 -0.0328 0.0239 Baa -0.0094 -1.267 -0.452 -0.423 0.5449 0.0666 0.8358 7 C(13) Bbb -0.0069 -0.926 -0.331 -0.309 -0.5845 0.7448 0.3218 Bcc 0.0163 2.193 0.783 0.732 0.6011 0.6639 -0.4448 Baa -0.0091 -4.840 -1.727 -1.614 -0.2700 0.2160 0.9383 8 H(1) Bbb -0.0072 -3.847 -1.373 -1.283 0.7816 -0.5200 0.3446 Bcc 0.0163 8.687 3.100 2.898 0.5624 0.8264 -0.0285 Baa -0.0137 -1.845 -0.658 -0.615 0.6538 -0.5950 -0.4675 9 C(13) Bbb -0.0046 -0.616 -0.220 -0.205 0.7312 0.6559 0.1877 Bcc 0.0183 2.461 0.878 0.821 0.1949 -0.4645 0.8638 Baa -0.0035 -1.855 -0.662 -0.619 -0.4780 0.7292 0.4897 10 H(1) Bbb -0.0027 -1.462 -0.522 -0.488 0.7999 0.1310 0.5857 Bcc 0.0062 3.317 1.184 1.107 0.3629 0.6716 -0.6459 Baa -0.0082 -4.401 -1.570 -1.468 0.9183 -0.3765 -0.1221 11 H(1) Bbb -0.0062 -3.334 -1.190 -1.112 0.3820 0.7623 0.5225 Bcc 0.0145 7.734 2.760 2.580 -0.1037 -0.5265 0.8438 Baa -0.0042 -0.559 -0.200 -0.187 0.8661 0.0161 -0.4996 12 C(13) Bbb -0.0036 -0.483 -0.172 -0.161 0.4358 0.4653 0.7705 Bcc 0.0078 1.042 0.372 0.348 -0.2448 0.8850 -0.3960 Baa -0.0064 -3.405 -1.215 -1.136 -0.6226 -0.1686 0.7641 13 H(1) Bbb -0.0049 -2.639 -0.942 -0.880 0.5995 0.5247 0.6043 Bcc 0.0113 6.045 2.157 2.016 -0.5029 0.8344 -0.2256 Baa -0.0026 -1.401 -0.500 -0.467 0.8570 -0.0104 -0.5152 14 H(1) Bbb -0.0026 -1.362 -0.486 -0.454 0.5054 0.2125 0.8363 Bcc 0.0052 2.763 0.986 0.922 -0.1008 0.9771 -0.1874 Baa -0.0020 -1.081 -0.386 -0.361 0.7912 -0.0928 -0.6045 15 H(1) Bbb -0.0020 -1.070 -0.382 -0.357 0.5396 0.5712 0.6185 Bcc 0.0040 2.151 0.768 0.718 -0.2878 0.8156 -0.5020 Baa -0.0078 0.564 0.201 0.188 -0.1846 0.8677 -0.4614 16 O(17) Bbb -0.0070 0.506 0.180 0.169 0.1546 0.4893 0.8583 Bcc 0.0148 -1.070 -0.382 -0.357 0.9706 0.0871 -0.2245 Baa -0.0019 0.140 0.050 0.047 -0.4102 0.6488 -0.6410 17 O(17) Bbb -0.0009 0.064 0.023 0.021 -0.2152 0.6141 0.7593 Bcc 0.0028 -0.204 -0.073 -0.068 0.8862 0.4495 -0.1123 Baa -0.0012 -0.617 -0.220 -0.206 -0.3940 0.9191 0.0020 18 H(1) Bbb -0.0011 -0.574 -0.205 -0.192 -0.0571 -0.0267 0.9980 Bcc 0.0022 1.192 0.425 0.398 0.9173 0.3931 0.0630 Baa -0.8674 62.762 22.395 20.935 0.3060 0.5392 0.7846 19 O(17) Bbb -0.7791 56.372 20.115 18.804 -0.5404 -0.5801 0.6095 Bcc 1.6464 -119.134 -42.510 -39.739 0.7838 -0.6105 0.1139 Baa -1.5187 109.892 39.212 36.656 0.5091 0.7365 0.4455 20 O(17) Bbb -1.4775 106.914 38.150 35.663 -0.3530 -0.2934 0.8884 Bcc 2.9962 -216.806 -77.362 -72.319 0.7850 -0.6095 0.1106 --------------------------------------------------------------------------------- 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 --- -15.4549 -5.9030 0.0007 0.0008 0.0010 8.0531 Low frequencies --- 47.8684 78.2161 127.7043 Diagonal vibrational polarizability: 35.9532297 29.6617127 44.9946928 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 -- 47.8294 78.2130 127.6842 Red. masses -- 5.0517 3.2066 5.0741 Frc consts -- 0.0068 0.0116 0.0487 IR Inten -- 3.0771 0.4652 1.3340 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.15 0.30 0.07 -0.09 0.02 0.05 0.08 -0.22 2 6 0.02 -0.13 0.19 0.00 -0.02 -0.01 0.08 0.08 -0.15 3 1 -0.05 -0.23 0.15 -0.09 -0.02 0.01 0.10 0.16 -0.11 4 1 0.04 -0.11 0.20 0.04 0.06 -0.06 0.06 0.05 -0.18 5 6 0.05 -0.01 0.09 -0.03 -0.03 0.00 0.07 -0.03 -0.07 6 1 0.13 0.09 0.12 -0.01 -0.03 0.00 0.07 -0.10 -0.11 7 6 0.02 -0.06 0.08 -0.03 -0.04 0.00 0.05 -0.09 -0.03 8 1 -0.03 -0.12 0.18 -0.03 -0.04 0.01 0.05 -0.05 -0.07 9 6 0.10 0.06 0.09 -0.02 -0.03 0.00 -0.02 -0.17 -0.02 10 1 0.15 0.12 0.20 0.02 -0.23 -0.13 -0.03 -0.30 -0.15 11 1 0.14 0.13 -0.02 -0.22 -0.04 0.13 -0.15 -0.20 0.11 12 6 0.08 0.03 0.11 0.19 0.24 0.00 0.12 -0.01 -0.02 13 1 0.03 -0.04 0.00 0.18 0.47 0.19 0.17 0.17 0.20 14 1 0.05 -0.05 0.24 0.42 0.27 -0.20 0.28 0.08 -0.25 15 1 0.15 0.13 0.12 0.14 0.18 0.00 0.00 -0.14 -0.02 16 8 -0.02 0.00 -0.06 -0.05 0.00 0.00 0.04 0.03 0.03 17 8 -0.05 0.18 -0.19 -0.13 0.06 -0.02 -0.14 0.07 0.06 18 1 0.00 0.30 -0.19 -0.12 0.11 0.02 -0.15 0.13 0.17 19 8 -0.01 -0.16 -0.05 -0.05 -0.02 0.00 0.15 -0.11 0.07 20 8 -0.17 0.06 -0.21 0.13 -0.17 0.03 -0.30 0.17 0.11 4 5 6 A A A Frequencies -- 140.9733 189.2777 210.7224 Red. masses -- 3.7724 1.7479 1.8756 Frc consts -- 0.0442 0.0369 0.0491 IR Inten -- 3.9285 5.5605 7.8374 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.04 -0.16 0.10 -0.10 0.12 0.37 -0.33 0.17 2 6 -0.03 -0.02 -0.09 0.05 -0.06 0.06 0.13 -0.09 0.01 3 1 0.05 0.06 -0.06 -0.01 -0.13 0.03 -0.17 -0.22 0.00 4 1 -0.07 -0.09 -0.09 0.08 0.00 0.07 0.28 0.19 -0.09 5 6 0.00 -0.10 -0.03 0.00 0.01 0.00 0.01 -0.02 -0.05 6 1 -0.10 -0.18 -0.04 -0.06 0.04 0.04 0.03 0.04 -0.02 7 6 0.06 0.02 -0.03 0.00 0.04 -0.08 0.00 -0.02 -0.07 8 1 0.14 0.00 -0.04 -0.01 0.06 -0.10 0.05 0.00 -0.11 9 6 0.08 0.09 0.00 -0.09 -0.01 -0.04 -0.02 0.01 -0.05 10 1 0.07 0.22 0.10 -0.18 -0.02 -0.15 -0.03 0.03 -0.04 11 1 0.16 0.14 -0.12 -0.16 -0.03 0.04 -0.06 0.04 -0.07 12 6 -0.02 -0.06 0.07 -0.04 -0.01 0.12 0.02 0.01 0.08 13 1 -0.06 -0.24 -0.15 0.23 0.08 0.53 -0.11 -0.09 -0.17 14 1 -0.13 -0.19 0.32 0.09 0.18 -0.23 0.04 -0.21 0.38 15 1 0.08 0.12 0.10 -0.41 -0.28 0.21 0.17 0.33 0.14 16 8 0.11 -0.19 0.05 0.06 -0.04 0.02 -0.05 0.06 -0.03 17 8 -0.25 0.11 -0.05 0.00 0.00 0.01 -0.04 -0.06 0.06 18 1 -0.35 0.13 0.37 -0.09 -0.10 0.18 0.06 0.07 -0.15 19 8 0.01 0.11 0.00 0.01 0.04 -0.06 -0.02 0.07 -0.02 20 8 0.09 0.03 0.04 0.02 0.04 -0.06 -0.03 0.02 0.05 7 8 9 A A A Frequencies -- 233.2616 242.1202 258.9312 Red. masses -- 1.2692 1.2093 3.7766 Frc consts -- 0.0407 0.0418 0.1492 IR Inten -- 74.5771 1.7760 7.1341 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.05 0.05 -0.27 0.29 -0.24 0.20 -0.02 -0.32 2 6 0.02 0.01 0.01 0.06 -0.01 0.02 0.16 0.08 -0.10 3 1 -0.07 -0.01 0.02 0.57 0.05 -0.06 0.24 0.22 -0.03 4 1 0.06 0.09 -0.02 -0.11 -0.37 0.35 0.22 0.18 -0.08 5 6 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 -0.07 0.04 6 1 -0.03 0.02 0.01 -0.03 0.04 0.03 0.05 -0.11 -0.01 7 6 -0.03 0.00 -0.01 -0.02 -0.01 -0.05 -0.01 -0.07 0.06 8 1 -0.04 0.01 -0.01 -0.04 0.01 -0.06 0.03 -0.09 0.07 9 6 -0.05 -0.01 0.00 -0.05 -0.02 -0.03 0.11 0.00 0.02 10 1 -0.05 -0.04 -0.03 -0.07 -0.03 -0.07 0.13 0.05 0.11 11 1 -0.08 -0.01 0.02 -0.10 -0.01 -0.02 0.16 0.02 -0.05 12 6 -0.02 0.04 -0.01 0.01 0.02 0.06 0.06 -0.09 0.05 13 1 -0.15 0.02 -0.19 -0.06 0.00 -0.05 0.23 -0.09 0.27 14 1 -0.01 -0.09 0.17 0.07 -0.11 0.20 0.05 0.06 -0.15 15 1 0.14 0.22 -0.01 0.08 0.21 0.10 -0.15 -0.30 0.08 16 8 0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 0.00 0.00 17 8 0.06 0.04 -0.05 0.02 0.01 -0.01 0.10 0.06 -0.11 18 1 -0.34 -0.59 0.56 0.07 0.08 -0.08 -0.08 -0.27 0.11 19 8 0.02 -0.04 0.00 -0.01 0.00 -0.02 -0.26 0.12 0.01 20 8 -0.02 -0.02 0.01 -0.02 -0.02 0.02 -0.08 -0.04 0.05 10 11 12 A A A Frequencies -- 271.5574 310.8078 347.9334 Red. masses -- 2.0877 2.7720 3.8751 Frc consts -- 0.0907 0.1578 0.2764 IR Inten -- 19.3842 3.8307 3.3339 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.09 0.00 0.21 -0.12 -0.15 -0.13 0.05 0.27 2 6 0.02 0.08 -0.03 0.18 -0.06 -0.03 -0.13 0.01 0.04 3 1 -0.20 0.14 0.05 0.31 -0.10 -0.08 -0.32 -0.07 0.04 4 1 0.11 0.28 -0.20 0.24 0.01 0.15 -0.18 -0.05 -0.12 5 6 0.00 -0.01 0.05 -0.02 -0.02 -0.04 0.04 0.06 -0.03 6 1 -0.10 -0.06 0.05 -0.06 0.00 -0.01 -0.01 0.07 -0.01 7 6 -0.04 0.01 -0.01 -0.03 0.00 0.01 -0.02 -0.02 -0.14 8 1 -0.08 0.02 -0.02 0.03 -0.07 0.08 -0.13 -0.05 -0.06 9 6 -0.10 -0.04 0.00 -0.03 0.18 0.07 0.10 0.13 -0.14 10 1 -0.12 -0.11 -0.09 0.04 0.26 0.22 0.14 0.30 0.06 11 1 -0.16 -0.07 0.08 0.08 0.24 -0.10 0.17 0.26 -0.36 12 6 -0.04 0.03 0.00 -0.14 0.14 -0.08 0.04 -0.02 0.03 13 1 -0.16 0.05 -0.13 -0.10 0.17 0.00 0.23 -0.14 0.15 14 1 -0.01 -0.07 0.13 -0.27 0.31 -0.26 0.03 0.02 -0.01 15 1 0.09 0.19 0.00 -0.17 -0.12 -0.19 -0.18 -0.07 0.14 16 8 0.12 -0.13 0.07 0.02 -0.06 -0.01 0.10 0.04 0.02 17 8 0.08 0.06 -0.04 -0.03 -0.04 -0.02 0.05 0.06 0.05 18 1 0.33 0.50 -0.34 0.02 0.06 -0.06 0.07 0.11 0.03 19 8 -0.05 -0.01 -0.01 0.06 -0.08 0.04 -0.01 -0.06 -0.09 20 8 -0.03 -0.02 -0.01 -0.04 -0.04 0.08 -0.14 -0.19 0.19 13 14 15 A A A Frequencies -- 442.1926 507.2963 596.6582 Red. masses -- 3.6141 5.7967 3.0960 Frc consts -- 0.4164 0.8789 0.6494 IR Inten -- 1.9287 9.0170 2.6449 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.06 0.20 0.12 0.16 0.08 -0.11 0.18 -0.04 2 6 -0.03 -0.12 -0.05 0.07 0.22 0.16 0.01 0.08 0.09 3 1 -0.08 -0.27 -0.12 0.13 0.23 0.15 -0.10 0.46 0.33 4 1 -0.16 -0.35 -0.07 0.13 0.30 0.22 -0.10 -0.02 -0.31 5 6 0.17 0.00 -0.13 0.07 0.22 0.03 0.18 -0.15 0.17 6 1 0.25 -0.01 -0.17 0.14 0.34 0.07 0.27 -0.03 0.20 7 6 0.08 -0.04 0.06 0.00 0.14 0.07 0.13 -0.10 -0.07 8 1 0.13 -0.12 0.13 -0.20 0.12 0.16 0.15 -0.10 -0.08 9 6 -0.05 -0.03 0.16 0.04 -0.03 0.02 -0.04 0.03 0.00 10 1 -0.13 -0.13 -0.02 -0.01 -0.11 -0.10 -0.15 0.04 -0.12 11 1 -0.11 -0.11 0.30 0.03 -0.14 0.18 -0.16 0.06 0.04 12 6 -0.08 0.04 -0.02 0.05 -0.05 0.01 -0.10 0.07 0.00 13 1 -0.22 0.14 -0.11 0.06 -0.08 -0.01 -0.16 0.10 -0.05 14 1 -0.16 0.11 -0.07 0.06 -0.08 0.06 -0.18 0.13 -0.03 15 1 0.10 -0.05 -0.17 0.04 0.00 0.04 -0.01 -0.01 -0.09 16 8 0.18 0.10 -0.06 0.15 -0.07 -0.21 -0.09 0.01 -0.01 17 8 0.00 0.04 0.07 -0.20 -0.25 -0.06 -0.03 -0.04 -0.03 18 1 0.00 0.09 0.14 -0.15 -0.05 0.03 -0.06 -0.11 -0.01 19 8 -0.17 0.06 -0.02 -0.08 -0.02 -0.03 0.04 0.05 -0.12 20 8 -0.04 -0.04 -0.01 -0.06 -0.08 0.03 -0.02 -0.01 0.03 16 17 18 A A A Frequencies -- 656.2824 763.7731 864.5013 Red. masses -- 2.5780 2.1187 1.7930 Frc consts -- 0.6542 0.7282 0.7895 IR Inten -- 1.2120 0.3511 5.6511 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.11 -0.06 0.02 0.03 0.09 0.00 -0.17 -0.30 2 6 -0.01 -0.02 -0.03 -0.01 0.05 0.04 -0.02 -0.10 -0.06 3 1 0.07 -0.12 -0.10 0.00 -0.05 -0.03 0.04 0.11 0.05 4 1 0.07 0.07 0.15 0.01 0.07 0.13 0.02 -0.01 -0.18 5 6 -0.10 0.02 -0.02 -0.05 0.05 -0.04 0.03 -0.04 0.08 6 1 -0.19 -0.06 -0.03 -0.12 0.04 -0.03 0.09 0.04 0.10 7 6 0.12 0.15 0.01 -0.04 -0.09 -0.04 0.04 0.17 0.07 8 1 0.13 -0.02 0.19 -0.03 -0.05 -0.09 -0.09 0.18 0.11 9 6 0.07 0.03 0.11 -0.03 -0.10 0.15 -0.03 -0.04 -0.03 10 1 -0.12 -0.25 -0.35 0.03 0.24 0.52 -0.13 0.28 0.13 11 1 -0.11 -0.24 0.57 0.24 0.08 -0.25 0.35 -0.13 -0.14 12 6 0.02 -0.02 0.01 0.02 -0.05 0.03 -0.04 -0.03 -0.01 13 1 0.00 -0.13 -0.11 -0.24 0.35 0.05 -0.14 0.31 0.16 14 1 -0.19 0.04 0.05 0.21 0.02 -0.18 0.42 -0.16 -0.10 15 1 0.09 -0.12 -0.08 0.31 -0.09 -0.17 0.03 0.24 0.07 16 8 -0.08 -0.02 0.05 0.00 -0.02 0.01 0.00 0.02 -0.03 17 8 0.02 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 18 1 0.01 -0.02 -0.04 0.01 0.01 -0.01 -0.01 -0.01 0.02 19 8 0.06 0.02 -0.18 0.06 0.08 -0.13 0.00 -0.01 -0.03 20 8 -0.06 -0.07 0.06 0.00 0.01 0.03 -0.03 -0.03 0.01 19 20 21 A A A Frequencies -- 896.6623 924.9586 957.8484 Red. masses -- 2.0063 2.6943 2.0583 Frc consts -- 0.9504 1.3581 1.1126 IR Inten -- 17.7648 4.2697 12.8851 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.26 0.52 0.03 -0.13 -0.22 0.10 -0.15 -0.07 2 6 0.05 0.10 -0.01 -0.05 0.03 0.09 -0.07 0.07 0.06 3 1 -0.10 -0.32 -0.20 0.10 0.19 0.15 0.15 -0.06 -0.06 4 1 -0.07 -0.14 0.15 0.09 0.26 0.17 0.10 0.30 0.42 5 6 0.07 0.04 -0.07 -0.12 -0.05 -0.03 -0.08 -0.05 -0.03 6 1 -0.02 -0.25 -0.19 -0.18 0.08 0.06 0.06 -0.19 -0.16 7 6 0.13 0.05 -0.01 0.19 0.03 -0.18 0.06 -0.11 0.09 8 1 0.16 0.01 0.02 0.39 0.01 -0.24 0.17 -0.21 0.16 9 6 0.00 -0.01 -0.05 0.00 0.02 0.02 0.05 -0.04 -0.07 10 1 -0.13 0.18 -0.03 -0.24 0.22 -0.08 0.10 -0.09 -0.05 11 1 0.19 -0.08 -0.08 0.00 0.06 -0.04 0.17 -0.15 -0.01 12 6 -0.05 0.00 -0.01 0.02 -0.04 0.04 -0.12 0.07 -0.03 13 1 -0.10 0.19 0.10 -0.19 0.18 -0.04 0.03 0.05 0.14 14 1 0.22 -0.08 -0.06 0.01 0.08 -0.13 0.12 -0.10 0.07 15 1 -0.02 0.17 0.05 0.31 -0.16 -0.19 -0.34 0.33 0.22 16 8 -0.09 -0.04 0.11 0.03 0.02 -0.06 0.03 0.00 -0.07 17 8 -0.01 -0.03 -0.06 0.01 0.03 0.05 0.01 0.04 0.05 18 1 -0.01 -0.04 -0.08 0.01 0.02 0.02 0.01 0.02 0.03 19 8 -0.04 -0.03 0.05 -0.08 -0.07 0.13 0.02 0.03 -0.04 20 8 -0.01 -0.02 -0.01 -0.01 -0.02 -0.03 0.00 0.01 0.01 22 23 24 A A A Frequencies -- 1020.1532 1053.2781 1056.1157 Red. masses -- 6.8592 1.9310 1.6003 Frc consts -- 4.2059 1.2621 1.0516 IR Inten -- 4.6104 2.2343 3.1405 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.36 -0.44 -0.09 0.11 -0.01 -0.11 0.18 0.05 2 6 -0.12 -0.08 -0.01 0.05 -0.04 0.00 0.07 -0.01 0.07 3 1 0.16 0.04 -0.01 -0.10 0.14 0.12 -0.12 0.25 0.25 4 1 0.08 0.23 0.12 -0.05 -0.14 -0.31 -0.06 -0.14 -0.29 5 6 -0.07 0.02 0.03 -0.02 0.07 -0.02 -0.07 -0.04 -0.08 6 1 -0.11 0.12 0.11 -0.19 0.30 0.17 -0.20 0.14 0.07 7 6 0.06 -0.06 -0.03 0.03 0.03 -0.10 -0.03 -0.02 0.00 8 1 0.06 -0.04 -0.05 0.08 0.11 -0.21 0.33 -0.27 0.15 9 6 0.06 -0.06 -0.01 0.12 -0.13 0.05 -0.06 0.09 0.06 10 1 0.12 -0.10 0.02 0.38 -0.27 0.21 -0.07 0.02 -0.01 11 1 0.09 -0.06 -0.03 0.27 -0.18 0.02 0.08 -0.08 0.20 12 6 -0.06 0.06 0.02 -0.10 0.11 0.01 0.02 -0.06 -0.10 13 1 -0.04 0.03 0.03 0.02 -0.01 0.06 0.18 -0.05 0.11 14 1 -0.09 0.05 0.05 -0.16 0.06 0.13 0.35 -0.27 0.00 15 1 -0.11 0.07 0.05 -0.26 0.14 0.13 -0.16 0.22 0.14 16 8 0.16 0.29 0.31 -0.03 -0.04 -0.01 0.02 0.03 0.02 17 8 -0.08 -0.22 -0.31 0.01 0.02 0.02 0.00 -0.01 -0.02 18 1 0.00 0.22 0.05 0.00 -0.04 -0.03 0.01 0.03 0.00 19 8 -0.01 0.00 0.01 -0.02 -0.01 0.02 0.01 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1116.3653 1131.3769 1192.2415 Red. masses -- 1.9377 2.5089 2.4185 Frc consts -- 1.4228 1.8921 2.0255 IR Inten -- 1.1652 27.6506 0.2876 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.02 -0.14 0.05 -0.26 -0.30 -0.12 0.09 -0.12 2 6 0.00 -0.05 -0.03 -0.09 -0.05 -0.04 0.05 -0.06 0.08 3 1 -0.02 0.03 0.01 0.18 -0.02 -0.08 -0.04 0.30 0.30 4 1 -0.01 -0.04 -0.17 0.09 0.23 0.12 0.03 -0.01 -0.26 5 6 -0.01 0.16 0.01 0.11 0.18 0.01 -0.06 0.05 -0.14 6 1 0.02 0.38 0.12 0.16 0.34 0.09 0.03 0.02 -0.19 7 6 -0.01 -0.13 0.02 0.13 -0.07 -0.02 0.08 0.02 0.19 8 1 -0.05 -0.31 0.24 0.10 -0.04 -0.04 0.26 0.00 0.16 9 6 0.10 0.05 -0.08 -0.12 0.02 0.08 -0.06 -0.09 -0.13 10 1 -0.21 0.08 -0.42 -0.04 0.05 0.19 -0.08 0.15 0.07 11 1 0.02 -0.10 0.16 -0.12 0.17 -0.12 -0.11 0.14 -0.41 12 6 -0.06 -0.04 0.06 0.06 0.00 -0.11 0.05 0.05 0.05 13 1 -0.30 0.30 0.06 0.33 -0.26 0.00 -0.02 -0.11 -0.17 14 1 0.12 0.04 -0.16 0.08 -0.17 0.12 -0.30 0.20 0.04 15 1 0.23 0.02 -0.09 -0.27 0.10 0.13 0.04 -0.22 -0.07 16 8 -0.02 -0.05 0.02 -0.07 -0.08 0.04 -0.01 -0.02 0.04 17 8 0.00 0.01 0.01 0.00 0.02 0.01 0.00 0.01 0.00 18 1 0.00 -0.02 -0.02 -0.01 -0.07 -0.06 0.01 0.00 -0.03 19 8 -0.01 -0.01 0.01 -0.02 0.01 0.01 0.03 0.04 -0.02 20 8 0.03 0.04 0.02 -0.01 -0.01 -0.01 -0.03 -0.05 -0.02 28 29 30 A A A Frequencies -- 1204.5780 1237.8753 1312.1286 Red. masses -- 2.2862 3.8755 1.3534 Frc consts -- 1.9545 3.4989 1.3729 IR Inten -- 15.2580 3.1321 3.5373 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.14 0.24 0.03 -0.06 -0.05 0.08 -0.08 0.05 2 6 0.06 0.03 -0.13 -0.02 0.00 0.00 -0.04 0.03 -0.01 3 1 -0.21 -0.34 -0.28 0.04 -0.03 -0.04 0.09 -0.07 -0.10 4 1 -0.12 -0.30 -0.02 0.00 0.04 0.05 -0.01 0.05 0.09 5 6 -0.14 0.02 0.20 0.03 0.02 0.00 0.06 -0.05 -0.01 6 1 -0.23 0.25 0.37 0.16 0.09 -0.01 0.14 0.30 0.16 7 6 0.10 -0.05 0.06 -0.10 -0.04 0.05 -0.10 0.04 -0.03 8 1 0.32 -0.08 0.02 0.39 0.31 -0.52 0.41 -0.31 0.17 9 6 -0.05 -0.03 -0.03 0.06 0.08 0.00 -0.05 -0.02 -0.04 10 1 -0.08 0.10 0.04 0.11 -0.14 -0.13 -0.10 0.14 0.05 11 1 -0.10 0.11 -0.18 -0.12 0.01 0.21 0.46 -0.37 0.10 12 6 0.03 0.02 -0.01 -0.05 -0.06 0.01 0.04 0.05 0.04 13 1 0.07 -0.09 -0.05 -0.12 0.17 0.11 0.02 -0.12 -0.14 14 1 -0.07 0.01 0.04 0.18 -0.07 -0.11 -0.14 0.10 0.06 15 1 -0.06 -0.04 0.01 0.11 0.10 -0.01 0.01 -0.18 -0.05 16 8 0.05 0.03 -0.06 -0.01 -0.01 0.01 -0.01 -0.01 0.01 17 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.06 0.07 0.00 0.01 0.01 0.00 0.00 0.01 19 8 0.02 0.03 0.00 0.15 0.20 0.13 0.01 0.01 0.01 20 8 -0.02 -0.03 -0.01 -0.14 -0.21 -0.15 0.00 -0.01 -0.01 31 32 33 A A A Frequencies -- 1323.6097 1353.6671 1379.7857 Red. masses -- 1.2477 1.2340 1.3502 Frc consts -- 1.2879 1.3322 1.5145 IR Inten -- 6.6405 6.8606 5.7952 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.01 0.02 -0.02 0.08 0.07 0.02 0.04 0.27 2 6 -0.01 0.01 -0.01 0.02 0.01 -0.01 -0.02 0.01 -0.05 3 1 0.02 -0.04 -0.05 -0.09 0.01 0.01 0.04 0.15 0.03 4 1 0.01 0.03 0.07 0.00 -0.02 0.09 0.07 0.12 0.26 5 6 0.01 -0.02 -0.01 -0.08 -0.04 -0.02 0.04 -0.11 -0.08 6 1 0.18 0.24 0.08 0.70 0.35 -0.09 -0.26 0.48 0.37 7 6 0.00 0.06 0.02 -0.02 0.00 0.02 0.00 0.02 0.03 8 1 0.41 -0.08 0.03 0.04 0.25 -0.30 -0.28 -0.01 0.17 9 6 -0.03 0.03 -0.04 0.04 -0.02 0.03 0.05 -0.04 0.02 10 1 0.52 -0.43 0.18 -0.23 0.19 -0.09 -0.13 0.09 -0.08 11 1 -0.28 0.20 -0.10 -0.05 0.03 0.03 -0.24 0.19 -0.12 12 6 -0.04 -0.05 0.03 0.00 0.01 -0.03 0.00 -0.01 -0.02 13 1 -0.13 0.10 0.04 0.05 0.01 0.03 -0.02 0.08 0.04 14 1 0.13 -0.01 -0.13 -0.03 -0.03 0.05 -0.06 -0.01 0.02 15 1 0.15 0.01 -0.04 -0.07 0.05 0.04 -0.06 0.08 0.05 16 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 0.01 0.00 0.02 17 8 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.02 0.00 18 1 0.00 0.01 0.02 0.03 0.16 0.19 -0.03 -0.18 -0.21 19 8 -0.03 -0.04 -0.04 -0.02 -0.03 -0.03 0.01 0.02 0.01 20 8 0.02 0.03 0.03 0.01 0.02 0.02 -0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 1396.3608 1405.0540 1422.4831 Red. masses -- 1.3842 1.2024 1.3257 Frc consts -- 1.5901 1.3985 1.5805 IR Inten -- 2.6005 67.9352 12.9272 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.14 -0.17 -0.03 0.02 0.08 -0.17 0.21 0.45 2 6 -0.02 0.02 0.03 -0.02 -0.02 -0.01 -0.01 -0.09 -0.09 3 1 0.06 -0.13 -0.08 0.08 0.07 0.02 0.08 0.40 0.18 4 1 -0.08 -0.08 -0.12 0.07 0.11 0.03 0.24 0.29 0.25 5 6 0.06 0.03 0.01 0.06 0.02 -0.01 0.01 0.04 0.04 6 1 -0.24 -0.15 0.02 -0.28 -0.08 0.07 -0.12 -0.14 -0.01 7 6 -0.09 0.01 0.05 -0.03 0.02 0.00 -0.01 -0.04 0.04 8 1 0.54 0.11 -0.30 0.15 -0.08 0.05 0.21 0.19 -0.31 9 6 0.07 -0.04 0.02 0.04 -0.03 0.01 -0.02 0.03 -0.02 10 1 -0.25 0.19 -0.13 -0.09 0.06 -0.06 0.03 0.02 0.03 11 1 -0.19 0.15 -0.07 -0.13 0.12 -0.08 0.14 -0.16 0.13 12 6 0.01 -0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.01 13 1 -0.03 0.13 0.06 -0.02 0.07 0.03 0.00 -0.04 -0.04 14 1 -0.12 -0.01 0.06 -0.06 0.00 0.03 0.02 0.02 -0.03 15 1 -0.11 0.08 0.08 -0.05 0.04 0.04 0.03 -0.03 -0.02 16 8 0.02 0.01 0.00 -0.05 0.00 -0.03 0.01 0.01 -0.01 17 8 -0.02 0.01 0.01 0.03 -0.03 -0.01 -0.01 0.00 0.00 18 1 -0.05 -0.23 -0.28 0.11 0.55 0.66 -0.02 -0.09 -0.11 19 8 -0.03 -0.05 -0.04 0.00 0.00 0.00 -0.02 -0.03 -0.03 20 8 0.02 0.03 0.03 0.00 0.00 0.00 0.01 0.02 0.02 37 38 39 A A A Frequencies -- 1426.4251 1438.5926 1487.9194 Red. masses -- 1.2942 1.4597 1.0766 Frc consts -- 1.5515 1.7798 1.4044 IR Inten -- 3.2182 7.6015 5.9165 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.01 0.01 0.12 -0.13 -0.14 0.13 -0.14 -0.04 2 6 0.00 -0.01 -0.01 -0.01 0.05 0.04 0.01 0.01 -0.02 3 1 0.00 0.02 0.01 0.03 -0.14 -0.08 -0.14 0.14 0.10 4 1 0.01 0.01 0.02 -0.11 -0.11 -0.09 -0.09 -0.20 0.19 5 6 0.01 0.01 0.01 0.04 -0.04 -0.07 0.01 0.02 0.00 6 1 0.00 -0.04 -0.02 -0.37 0.24 0.24 -0.01 -0.05 -0.03 7 6 -0.03 0.02 0.00 0.04 -0.06 0.10 0.00 0.00 -0.02 8 1 0.09 -0.06 0.05 -0.15 0.43 -0.39 0.01 -0.06 0.05 9 6 0.05 -0.04 0.02 -0.04 0.06 -0.04 0.03 -0.03 -0.06 10 1 -0.12 0.06 -0.09 0.06 0.00 0.03 0.11 0.42 0.45 11 1 -0.13 0.14 -0.11 0.18 -0.20 0.17 -0.43 -0.16 0.43 12 6 -0.11 0.09 0.02 -0.01 0.02 0.03 -0.01 0.00 0.00 13 1 0.30 -0.45 0.03 0.05 -0.18 -0.08 -0.01 -0.07 -0.07 14 1 0.51 -0.22 0.04 0.15 0.03 -0.09 0.05 0.04 -0.09 15 1 0.29 -0.26 -0.35 0.12 -0.06 -0.08 -0.02 0.06 0.03 16 8 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.02 -0.02 0.03 0.13 0.15 0.00 0.01 0.01 19 8 0.00 0.00 0.00 -0.02 -0.03 -0.03 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1494.9197 1507.0628 1511.1844 Red. masses -- 1.0467 1.0456 1.0572 Frc consts -- 1.3782 1.3992 1.4225 IR Inten -- 6.1092 9.0779 5.9771 Atom AN X Y Z X Y Z X Y Z 1 1 0.43 -0.41 0.29 0.00 -0.01 -0.06 0.00 0.02 0.16 2 6 -0.02 0.02 -0.03 0.01 0.00 0.00 -0.02 0.00 0.01 3 1 0.22 0.39 0.15 -0.11 0.02 0.03 0.30 -0.06 -0.09 4 1 -0.26 -0.42 0.04 -0.01 -0.04 0.10 0.01 0.10 -0.27 5 6 -0.02 0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 6 1 0.04 -0.05 -0.07 -0.03 0.01 0.01 0.02 0.02 0.01 7 6 0.01 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 8 1 0.00 0.00 0.00 -0.02 0.03 -0.02 -0.03 0.00 0.01 9 6 -0.01 0.01 0.02 0.00 0.02 -0.02 -0.01 0.00 -0.04 10 1 -0.01 -0.14 -0.13 0.08 -0.02 0.04 0.06 0.11 0.15 11 1 0.12 0.06 -0.14 -0.02 -0.03 0.06 -0.08 -0.09 0.13 12 6 0.00 0.00 0.00 0.02 0.03 -0.03 -0.02 -0.01 -0.04 13 1 0.01 0.03 0.04 -0.19 0.37 0.05 0.30 0.14 0.50 14 1 -0.03 -0.01 0.03 0.08 -0.38 0.51 -0.32 -0.07 0.26 15 1 0.03 0.00 -0.01 -0.23 -0.55 -0.14 0.36 0.09 -0.20 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 0.02 0.02 0.00 0.01 0.01 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 -- 1512.6900 3045.1074 3052.2458 Red. masses -- 1.0502 1.0849 1.0367 Frc consts -- 1.4159 5.9272 5.6906 IR Inten -- 2.2905 24.5201 23.4562 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.01 0.30 0.02 0.01 -0.01 0.00 0.00 0.00 2 6 -0.03 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.54 -0.07 -0.15 -0.01 0.03 -0.05 0.00 0.00 -0.01 4 1 0.01 0.14 -0.47 -0.05 0.02 0.00 0.00 0.00 0.00 5 6 -0.03 -0.01 0.01 -0.03 0.04 -0.07 0.00 0.00 0.00 6 1 0.07 0.02 -0.01 0.31 -0.48 0.81 0.01 -0.02 0.03 7 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.05 0.00 0.01 -0.01 -0.04 -0.03 0.00 0.00 0.00 9 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.10 0.09 0.00 0.00 0.00 0.01 0.00 -0.01 11 1 -0.16 0.02 0.10 0.00 0.01 0.01 -0.01 -0.03 -0.02 12 6 0.01 0.01 0.01 0.00 0.00 0.00 0.03 -0.04 -0.02 13 1 -0.20 -0.03 -0.29 0.02 0.01 -0.01 -0.35 -0.27 0.29 14 1 0.23 -0.04 -0.07 -0.01 -0.02 -0.02 0.24 0.52 0.37 15 1 -0.26 -0.14 0.09 0.01 -0.01 0.02 -0.23 0.18 -0.41 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.01 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 -- 3069.1437 3072.2048 3107.4024 Red. masses -- 1.0373 1.0607 1.0920 Frc consts -- 5.7567 5.8985 6.2125 IR Inten -- 6.2614 15.6914 2.5289 Atom AN X Y Z X Y Z X Y Z 1 1 0.37 0.32 -0.08 -0.11 -0.10 0.02 -0.01 -0.01 0.00 2 6 0.00 -0.03 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 3 1 0.11 -0.30 0.50 -0.03 0.08 -0.13 0.00 0.00 0.00 4 1 -0.50 0.28 0.05 0.15 -0.08 -0.02 0.02 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.02 0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.04 8 1 0.01 0.01 0.01 0.01 0.02 0.02 0.17 0.53 0.46 9 6 -0.01 0.00 0.02 -0.03 0.00 0.06 0.03 0.04 0.01 10 1 0.14 0.11 -0.12 0.53 0.42 -0.45 -0.21 -0.16 0.18 11 1 -0.06 -0.12 -0.09 -0.18 -0.38 -0.27 -0.17 -0.36 -0.27 12 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.02 -0.01 13 1 -0.01 -0.01 0.01 -0.04 -0.03 0.03 0.17 0.12 -0.14 14 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.08 0.19 0.13 15 1 0.01 -0.01 0.02 0.04 -0.03 0.08 0.04 -0.04 0.08 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3116.1730 3131.8574 3135.8082 Red. masses -- 1.0946 1.1000 1.1029 Frc consts -- 6.2626 6.3571 6.3895 IR Inten -- 3.7987 25.7227 20.9453 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 -0.02 -0.01 0.02 -0.04 -0.01 0.02 -0.03 4 1 -0.02 0.01 0.00 -0.05 0.03 0.01 -0.03 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.04 -0.04 0.00 -0.01 -0.01 0.00 -0.01 -0.01 8 1 0.15 0.47 0.41 0.05 0.16 0.14 0.03 0.08 0.07 9 6 -0.02 -0.03 -0.01 -0.03 -0.04 -0.01 -0.03 -0.03 0.00 10 1 0.12 0.09 -0.11 0.14 0.11 -0.13 0.20 0.15 -0.18 11 1 0.12 0.25 0.19 0.17 0.38 0.28 0.12 0.25 0.19 12 6 0.04 0.04 0.02 -0.03 0.00 -0.07 -0.03 -0.06 0.05 13 1 -0.25 -0.18 0.22 -0.06 -0.04 0.03 0.48 0.35 -0.39 14 1 -0.16 -0.35 -0.25 0.15 0.35 0.23 0.07 0.16 0.13 15 1 -0.11 0.11 -0.22 0.30 -0.25 0.53 -0.22 0.16 -0.37 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3147.4222 3158.9082 3830.6051 Red. masses -- 1.1030 1.1025 1.0685 Frc consts -- 6.4379 6.4817 9.2378 IR Inten -- 19.6023 3.9427 45.5991 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.01 0.00 0.63 0.56 -0.13 0.00 0.00 0.00 2 6 -0.06 0.06 -0.04 -0.07 -0.04 0.04 0.00 0.00 0.00 3 1 0.12 -0.34 0.60 -0.08 0.16 -0.29 0.00 0.00 0.00 4 1 0.60 -0.34 -0.07 0.33 -0.20 -0.03 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 -0.04 0.07 -0.01 0.01 -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 0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 0.06 0.04 0.00 -0.01 -0.01 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 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 -0.06 0.02 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.90 -0.36 0.22 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 -- 900.810551561.777711875.73288 X 0.99526 -0.09550 0.01816 Y 0.09474 0.99473 0.03912 Z -0.02180 -0.03722 0.99907 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09615 0.05546 0.04618 Rotational constants (GHZ): 2.00346 1.15557 0.96215 Zero-point vibrational energy 436159.8 (Joules/Mol) 104.24470 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.82 112.53 183.71 202.83 272.33 (Kelvin) 303.18 335.61 348.36 372.54 390.71 447.18 500.60 636.22 729.89 858.46 944.24 1098.90 1243.82 1290.10 1330.81 1378.13 1467.77 1515.43 1519.51 1606.20 1627.80 1715.37 1733.12 1781.02 1887.86 1904.38 1947.62 1985.20 2009.05 2021.56 2046.63 2052.30 2069.81 2140.78 2150.85 2168.32 2174.25 2176.42 4381.22 4391.50 4415.81 4420.21 4470.85 4483.47 4506.04 4511.72 4528.43 4544.96 5511.38 Zero-point correction= 0.166125 (Hartree/Particle) Thermal correction to Energy= 0.177112 Thermal correction to Enthalpy= 0.178056 Thermal correction to Gibbs Free Energy= 0.128918 Sum of electronic and zero-point Energies= -497.696338 Sum of electronic and thermal Energies= -497.685350 Sum of electronic and thermal Enthalpies= -497.684406 Sum of electronic and thermal Free Energies= -497.733545 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.140 38.417 103.421 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.358 Vibrational 109.362 32.455 32.072 Vibration 1 0.595 1.978 4.905 Vibration 2 0.600 1.964 3.935 Vibration 3 0.611 1.926 2.981 Vibration 4 0.615 1.912 2.791 Vibration 5 0.633 1.855 2.235 Vibration 6 0.643 1.824 2.037 Vibration 7 0.654 1.790 1.854 Vibration 8 0.658 1.776 1.787 Vibration 9 0.668 1.748 1.669 Vibration 10 0.675 1.726 1.586 Vibration 11 0.700 1.653 1.358 Vibration 12 0.726 1.579 1.176 Vibration 13 0.802 1.378 0.820 Vibration 14 0.862 1.234 0.640 Vibration 15 0.955 1.039 0.455 Q Log10(Q) Ln(Q) Total Bot 0.503617D-59 -59.297900 -136.538461 Total V=0 0.129989D+18 17.113906 39.406224 Vib (Bot) 0.701841D-73 -73.153761 -168.442760 Vib (Bot) 1 0.432299D+01 0.635784 1.463946 Vib (Bot) 2 0.263383D+01 0.420588 0.968441 Vib (Bot) 3 0.159756D+01 0.203456 0.468475 Vib (Bot) 4 0.144199D+01 0.158962 0.366024 Vib (Bot) 5 0.105767D+01 0.024349 0.056066 Vib (Bot) 6 0.942276D+00 -0.025822 -0.059457 Vib (Bot) 7 0.843155D+00 -0.074093 -0.170605 Vib (Bot) 8 0.809064D+00 -0.092017 -0.211877 Vib (Bot) 9 0.750522D+00 -0.124636 -0.286986 Vib (Bot) 10 0.711112D+00 -0.148062 -0.340925 Vib (Bot) 11 0.608106D+00 -0.216020 -0.497405 Vib (Bot) 12 0.530983D+00 -0.274920 -0.633026 Vib (Bot) 13 0.390258D+00 -0.408648 -0.940948 Vib (Bot) 14 0.321875D+00 -0.492313 -1.133593 Vib (Bot) 15 0.251120D+00 -0.600119 -1.381825 Vib (V=0) 0.181153D+04 3.258044 7.501924 Vib (V=0) 1 0.485180D+01 0.685903 1.579351 Vib (V=0) 2 0.318087D+01 0.502546 1.157156 Vib (V=0) 3 0.217397D+01 0.337254 0.776557 Vib (V=0) 4 0.202622D+01 0.306686 0.706170 Vib (V=0) 5 0.166990D+01 0.222690 0.512762 Vib (V=0) 6 0.156672D+01 0.194990 0.448982 Vib (V=0) 7 0.148026D+01 0.170338 0.392218 Vib (V=0) 8 0.145110D+01 0.161696 0.372319 Vib (V=0) 9 0.140182D+01 0.146693 0.337773 Vib (V=0) 10 0.136930D+01 0.136498 0.314299 Vib (V=0) 11 0.128727D+01 0.109670 0.252523 Vib (V=0) 12 0.122934D+01 0.089673 0.206481 Vib (V=0) 13 0.113427D+01 0.054717 0.125991 Vib (V=0) 14 0.109465D+01 0.039274 0.090431 Vib (V=0) 15 0.105952D+01 0.025109 0.057815 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.581511D+06 5.764558 13.273386 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000008264 -0.000002152 0.000010369 2 6 0.000014119 0.000001231 -0.000007200 3 1 0.000000775 -0.000010188 -0.000001094 4 1 0.000002365 -0.000003152 -0.000001349 5 6 0.000012186 0.000005116 0.000010390 6 1 0.000006188 -0.000003911 -0.000000208 7 6 0.000026492 0.000045928 -0.000053376 8 1 -0.000010763 -0.000004793 0.000000590 9 6 -0.000010360 0.000017866 0.000004797 10 1 -0.000001351 0.000004679 -0.000005883 11 1 -0.000002870 0.000004292 0.000010812 12 6 0.000014000 -0.000002017 0.000002424 13 1 -0.000000764 -0.000001513 0.000004163 14 1 0.000004748 0.000005228 0.000001638 15 1 -0.000002023 0.000001612 -0.000006919 16 8 0.000013826 -0.000018083 -0.000020988 17 8 -0.000048136 0.000017747 0.000007244 18 1 0.000024477 -0.000023552 -0.000008709 19 8 -0.000028044 -0.000025729 0.000049073 20 8 -0.000006601 -0.000008611 0.000004226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053376 RMS 0.000016604 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070407 RMS 0.000013361 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 --- 0.00188 0.00213 0.00252 0.00380 0.00643 Eigenvalues --- 0.00734 0.01167 0.03439 0.03756 0.03810 Eigenvalues --- 0.04059 0.04435 0.04517 0.04572 0.04584 Eigenvalues --- 0.05382 0.06192 0.06776 0.07142 0.07470 Eigenvalues --- 0.10708 0.12310 0.12473 0.13232 0.14019 Eigenvalues --- 0.14796 0.16107 0.17410 0.17934 0.18830 Eigenvalues --- 0.19207 0.20157 0.21061 0.25524 0.27561 Eigenvalues --- 0.29326 0.30010 0.31049 0.32052 0.32628 Eigenvalues --- 0.33619 0.33860 0.33969 0.34165 0.34431 Eigenvalues --- 0.34617 0.34673 0.34813 0.34902 0.35148 Eigenvalues --- 0.37645 0.43764 0.52607 0.52914 Angle between quadratic step and forces= 74.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052704 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05532 -0.00001 0.00000 -0.00002 -0.00002 2.05530 R2 2.05794 0.00000 0.00000 0.00001 0.00001 2.05794 R3 2.05661 0.00000 0.00000 -0.00001 -0.00001 2.05659 R4 2.86279 -0.00001 0.00000 -0.00001 -0.00001 2.86278 R5 2.06737 0.00000 0.00000 -0.00002 -0.00002 2.06735 R6 2.90419 -0.00003 0.00000 -0.00004 -0.00004 2.90416 R7 2.69033 0.00002 0.00000 0.00004 0.00004 2.69037 R8 2.05903 0.00001 0.00000 0.00003 0.00003 2.05906 R9 2.85983 0.00000 0.00000 0.00004 0.00004 2.85986 R10 2.76020 -0.00007 0.00000 -0.00033 -0.00033 2.75987 R11 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06283 R12 2.05865 0.00001 0.00000 0.00001 0.00001 2.05865 R13 2.87806 0.00001 0.00000 0.00003 0.00003 2.87809 R14 2.05908 0.00000 0.00000 -0.00002 -0.00002 2.05906 R15 2.06159 0.00000 0.00000 -0.00001 -0.00001 2.06158 R16 2.05820 -0.00001 0.00000 -0.00002 -0.00002 2.05817 R17 2.69275 0.00000 0.00000 -0.00004 -0.00004 2.69271 R18 1.81882 -0.00003 0.00000 -0.00005 -0.00005 1.81877 R19 2.45879 -0.00001 0.00000 0.00000 0.00000 2.45880 A1 1.89412 0.00000 0.00000 -0.00001 -0.00001 1.89412 A2 1.90461 0.00000 0.00000 -0.00002 -0.00002 1.90459 A3 1.91640 0.00001 0.00000 0.00009 0.00009 1.91648 A4 1.89442 0.00001 0.00000 0.00001 0.00001 1.89443 A5 1.93533 -0.00001 0.00000 -0.00011 -0.00011 1.93523 A6 1.91844 0.00000 0.00000 0.00003 0.00003 1.91847 A7 1.92262 0.00001 0.00000 0.00009 0.00009 1.92271 A8 2.01768 -0.00003 0.00000 -0.00010 -0.00010 2.01758 A9 1.83227 0.00001 0.00000 -0.00001 -0.00001 1.83226 A10 1.87975 0.00001 0.00000 0.00000 0.00000 1.87976 A11 1.90027 0.00000 0.00000 0.00002 0.00002 1.90029 A12 1.90871 0.00001 0.00000 0.00000 0.00000 1.90871 A13 1.87119 0.00000 0.00000 -0.00004 -0.00004 1.87115 A14 2.01950 -0.00003 0.00000 -0.00018 -0.00018 2.01932 A15 1.89945 0.00002 0.00000 0.00006 0.00006 1.89951 A16 1.92700 0.00001 0.00000 0.00003 0.00003 1.92703 A17 1.76862 0.00000 0.00000 0.00018 0.00018 1.76880 A18 1.95952 0.00000 0.00000 0.00000 0.00000 1.95953 A19 1.85988 -0.00001 0.00000 -0.00008 -0.00008 1.85980 A20 1.90692 0.00000 0.00000 0.00006 0.00006 1.90698 A21 1.97291 0.00001 0.00000 0.00004 0.00004 1.97296 A22 1.87104 0.00000 0.00000 -0.00002 -0.00002 1.87102 A23 1.92365 0.00000 0.00000 0.00001 0.00001 1.92366 A24 1.92565 0.00000 0.00000 -0.00001 -0.00001 1.92564 A25 1.94106 0.00000 0.00000 0.00002 0.00002 1.94108 A26 1.93892 0.00000 0.00000 0.00000 0.00000 1.93893 A27 1.93104 0.00000 0.00000 0.00001 0.00001 1.93105 A28 1.88540 0.00000 0.00000 -0.00001 -0.00001 1.88539 A29 1.88204 0.00000 0.00000 0.00000 0.00000 1.88203 A30 1.88315 0.00000 0.00000 -0.00002 -0.00002 1.88313 A31 1.89810 0.00006 0.00000 0.00013 0.00013 1.89823 A32 1.76779 0.00003 0.00000 0.00013 0.00013 1.76792 A33 1.98304 -0.00002 0.00000 -0.00003 -0.00003 1.98301 D1 -1.17532 0.00000 0.00000 -0.00035 -0.00035 -1.17567 D2 0.96010 0.00000 0.00000 -0.00035 -0.00035 0.95975 D3 3.06468 0.00000 0.00000 -0.00042 -0.00042 3.06426 D4 3.01482 0.00000 0.00000 -0.00034 -0.00034 3.01449 D5 -1.13294 0.00000 0.00000 -0.00033 -0.00033 -1.13328 D6 0.97164 0.00000 0.00000 -0.00040 -0.00040 0.97123 D7 0.92008 0.00000 0.00000 -0.00030 -0.00030 0.91978 D8 3.05550 0.00000 0.00000 -0.00030 -0.00030 3.05520 D9 -1.12310 0.00000 0.00000 -0.00037 -0.00037 -1.12347 D10 2.93340 -0.00001 0.00000 -0.00057 -0.00057 2.93282 D11 0.77506 -0.00001 0.00000 -0.00045 -0.00045 0.77460 D12 -1.45007 0.00001 0.00000 -0.00036 -0.00036 -1.45043 D13 -1.19173 -0.00001 0.00000 -0.00052 -0.00052 -1.19225 D14 2.93312 -0.00001 0.00000 -0.00040 -0.00040 2.93272 D15 0.70799 0.00000 0.00000 -0.00031 -0.00031 0.70768 D16 0.87078 0.00000 0.00000 -0.00049 -0.00049 0.87029 D17 -1.28756 0.00000 0.00000 -0.00037 -0.00037 -1.28793 D18 2.77050 0.00001 0.00000 -0.00028 -0.00028 2.77022 D19 2.94803 0.00001 0.00000 -0.00021 -0.00021 2.94781 D20 0.88962 -0.00001 0.00000 -0.00032 -0.00032 0.88930 D21 -1.16003 -0.00002 0.00000 -0.00034 -0.00034 -1.16037 D22 0.85649 0.00000 0.00000 0.00052 0.00052 0.85701 D23 -1.15964 0.00000 0.00000 0.00056 0.00056 -1.15908 D24 2.97212 0.00000 0.00000 0.00051 0.00051 2.97263 D25 -1.27237 0.00000 0.00000 0.00069 0.00069 -1.27168 D26 2.99468 0.00001 0.00000 0.00073 0.00073 2.99541 D27 0.84326 0.00001 0.00000 0.00067 0.00067 0.84393 D28 3.05131 -0.00001 0.00000 0.00045 0.00045 3.05176 D29 1.03517 0.00000 0.00000 0.00049 0.00049 1.03567 D30 -1.11625 0.00000 0.00000 0.00044 0.00044 -1.11581 D31 1.35318 -0.00001 0.00000 -0.00005 -0.00005 1.35313 D32 -2.96161 0.00000 0.00000 0.00001 0.00001 -2.96160 D33 -0.90556 0.00002 0.00000 0.00014 0.00014 -0.90542 D34 1.07569 0.00000 0.00000 0.00020 0.00020 1.07589 D35 -1.02505 0.00000 0.00000 0.00020 0.00020 -1.02486 D36 -3.11627 0.00000 0.00000 0.00021 0.00021 -3.11606 D37 -3.12834 0.00000 0.00000 0.00013 0.00013 -3.12821 D38 1.05410 0.00000 0.00000 0.00013 0.00013 1.05423 D39 -1.03712 0.00000 0.00000 0.00014 0.00014 -1.03698 D40 -1.06534 0.00000 0.00000 0.00010 0.00010 -1.06524 D41 3.11710 0.00000 0.00000 0.00010 0.00010 3.11720 D42 1.02588 0.00000 0.00000 0.00011 0.00011 1.02600 D43 -1.87315 -0.00001 0.00000 -0.00022 -0.00022 -1.87337 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001386 0.001800 YES RMS Displacement 0.000527 0.001200 YES Predicted change in Energy=-4.323511D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 -DE/DX = 0.0 ! ! R2 R(2,3) 1.089 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5149 -DE/DX = 0.0 ! ! R5 R(5,6) 1.094 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5368 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4237 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0896 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5134 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4606 -DE/DX = -0.0001 ! ! R11 R(9,10) 1.0916 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0894 -DE/DX = 0.0 ! ! R13 R(9,12) 1.523 -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) 1.4249 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9625 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3011 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5252 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.1263 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.8014 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.542 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.8865 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.9187 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.158 -DE/DX = 0.0 ! ! A8 A(2,5,7) 115.6045 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.9813 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.702 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.8773 -DE/DX = 0.0 ! ! A12 A(7,5,16) 109.361 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.2114 -DE/DX = 0.0 ! ! A14 A(5,7,9) 115.7091 -DE/DX = 0.0 ! ! A15 A(5,7,19) 108.8303 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.4091 -DE/DX = 0.0 ! ! A17 A(8,7,19) 101.3345 -DE/DX = 0.0 ! ! A18 A(9,7,19) 112.2725 -DE/DX = 0.0 ! ! A19 A(7,9,10) 106.5634 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.2587 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.0397 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.2029 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.2168 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.3317 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.2144 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.092 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.6405 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.0256 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.8328 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8966 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.7531 -DE/DX = 0.0001 ! ! A32 A(16,17,18) 101.287 -DE/DX = 0.0 ! ! A33 A(7,19,20) 113.6199 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -67.3407 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 55.0098 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 175.5934 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 172.7366 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -64.9129 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 55.6707 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 52.7169 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 175.0674 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -64.3491 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 168.0713 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 44.4074 -DE/DX = 0.0 ! ! D12 D(2,5,7,19) -83.0829 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -68.281 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 168.0551 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 40.5648 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 49.8921 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -73.7717 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 158.7379 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 168.9095 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 50.9716 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -66.4649 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 49.0735 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -66.4427 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) 170.29 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -72.9012 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 171.5827 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 48.3154 -DE/DX = 0.0 ! ! D28 D(19,7,9,10) 174.8272 -DE/DX = 0.0 ! ! D29 D(19,7,9,11) 59.311 -DE/DX = 0.0 ! ! D30 D(19,7,9,12) -63.9563 -DE/DX = 0.0 ! ! D31 D(5,7,19,20) 77.5317 -DE/DX = 0.0 ! ! D32 D(8,7,19,20) -169.6877 -DE/DX = 0.0 ! ! D33 D(9,7,19,20) -51.885 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 61.6326 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -58.7312 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -178.5492 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -179.2407 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 60.3955 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -59.4225 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -61.0394 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 178.5968 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 58.7788 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -107.3236 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE144\Freq\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\H,-0.1167160428,2.2330639478,0.9601030867\C,-0.92011 26615,1.5223586994,1.1400702893\H,-0.7174256252,1.0002261301,2.0740105 882\H,-1.858664136,2.0636348023,1.2428201765\C,-1.0107406616,0.5468411 617,-0.0154127538\H,-1.3405552886,1.0646028616,-0.9209459653\C,0.28638 30521,-0.2049873635,-0.3531712244\H,0.0238143992,-1.0078358029,-1.0414 345563\C,1.0540351883,-0.7539977339,0.8298516582\H,0.3317160875,-1.291 1646316,1.4473557736\H,1.435196295,0.0740029766,1.4264232597\C,2.19183 22541,-1.6813512892,0.423676697\H,2.9299915513,-1.1575277855,-0.182950 2034\H,1.8202915534,-2.5289627087,-0.1539716594\H,2.7005059227,-2.0731 153904,1.3034605081\O,-2.0117977975,-0.3889315963,0.3706253624\O,-2.34 83842816,-1.1913235972,-0.7577957853\H,-3.2196491739,-0.8479488234,-0. 9799599886\O,1.1151565543,0.643953426,-1.2051600739\O,1.7392778109,1.5 831117172,-0.5559951894\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.86 24625\S2=0.754656\S2-1=0.\S2A=0.750014\RMSD=5.268e-09\RMSF=1.660e-05\Z eroPoint=0.1661245\Thermal=0.1771121\Dipole=-0.7555969,-0.145948,0.157 0053\DipoleDeriv=0.0340912,-0.0840717,-0.0050685,-0.0706472,0.0294213, -0.0000004,-0.0034248,0.0138787,0.055445,-0.0538116,-0.0639393,-0.0078 493,-0.066582,-0.0469166,-0.0812423,0.0202163,-0.0632648,0.0139264,0.0 823458,0.0172301,-0.0340967,0.0193677,0.0173584,0.0901044,-0.032563,0. 0387769,-0.0520958,-0.0749457,0.1171287,0.0364257,0.0885184,0.0292745, -0.0242042,0.0106476,-0.0189043,0.0520761,0.6751977,0.1716962,0.028313 7,0.1258172,0.3765074,0.0270056,-0.1228229,-0.0073827,0.2647855,-0.053 2801,0.0356982,-0.0789309,0.0248059,-0.0293929,0.0267372,-0.0231648,0. 081093,-0.0906688,0.2991058,0.0368256,-0.0336229,0.1411582,0.3206869,- 0.1496026,-0.027437,-0.1499956,0.2844457,0.064819,0.00405,0.024539,-0. 0146296,-0.026077,-0.0381397,0.0057195,-0.0352394,-0.0295822,0.0022463 ,-0.0244445,-0.0342879,-0.0340238,0.0559185,0.030635,0.0042508,0.00827 36,-0.004676,-0.0163291,-0.0144666,0.0738306,-0.040152,0.025218,0.0442 635,0.0802958,0.0492472,0.0147404,0.0321127,0.0086182,-0.0406499,0.001 7459,-0.0372135,-0.0870974,-0.0178995,-0.0515215,0.0142908,0.0449723,0 .0331558,0.0206635,0.040702,0.0821226,0.0003932,-0.0062203,0.0286133,0 .0772667,-0.0313058,-0.021749,0.0612625,-0.0725492,0.008702,0.0527773, 0.0909743,0.0180521,0.0111898,0.0101989,-0.0666179,-0.0528688,-0.00968 38,-0.0617049,-0.0771831,-0.015493,-0.1062975,0.0051822,-0.0096664,0.0 728755,-0.06204,0.0696162,0.017489,0.0442287,-0.0941926,0.0744364,-0.0 687216,-0.511669,-0.0511589,0.0861263,-0.0646149,-0.2860883,0.0412258, 0.1686107,0.1594625,-0.1596937,-0.3087901,-0.2255989,-0.0363856,-0.185 4401,-0.3128921,0.0054157,-0.0793197,-0.1020461,-0.3152115,0.2537796,0 .088059,-0.0063614,0.0827197,0.2263282,-0.0197629,-0.0041342,-0.037880 8,0.2696789,-0.2599209,-0.0951026,-0.0698576,-0.0846942,-0.3015315,-0. 0395754,-0.0401482,-0.0111955,-0.2283808,-0.1791506,0.061812,0.1308585 ,0.0485654,-0.0872101,0.1540218,0.0861048,0.1118946,-0.113997\Polar=87 .9895776,2.6355212,84.422335,2.5378313,3.4977828,74.7821834\PG=C01 [X( C5H11O4)]\NImag=0\\0.20981965,0.14597080,0.17755019,-0.03668718,-0.030 39355,0.05761429,-0.19609225,-0.13202389,0.03503489,0.59518331,-0.1348 3686,-0.16461461,0.03092999,-0.00084902,0.54403855,0.03358843,0.029071 89,-0.05507910,-0.00467179,-0.04972817,0.52360666,0.00575160,-0.010661 79,0.02153393,-0.05663724,0.02592654,-0.04258913,0.05768307,0.00608020 ,-0.00979229,0.01728720,0.02555551,-0.11271915,0.11349763,-0.02879770, 0.11981144,-0.00090327,0.00123917,-0.00322781,-0.04241500,0.11066034,- 0.24385201,0.04762062,-0.12042518,0.26670450,-0.01774820,0.01279355,0. 00099254,-0.25139967,0.11779271,0.02042951,-0.00412237,0.00118075,0.00 065166,0.26936552,-0.01825589,0.01282914,0.00150461,0.11529114,-0.1130 9708,-0.01080774,0.01298190,-0.00784997,-0.00222911,-0.12771037,0.1204 5913,0.00407931,-0.00282605,-0.00168113,0.01801896,-0.01030212,-0.0498 8181,-0.02471628,0.01272804,0.00392945,-0.02166136,0.01563418,0.053260 69,-0.00190340,-0.01503955,-0.02047531,-0.07879099,-0.00034891,-0.0071 7488,-0.00198861,-0.00534567,-0.00525403,0.00199928,0.01931955,0.02541 172,0.45726871,-0.00021658,-0.01386025,-0.01517629,0.00359109,-0.12115 400,-0.05743533,-0.00044416,0.01262275,0.01355015,-0.00286257,-0.01237 474,-0.01399446,-0.03278703,0.49185327,-0.00010090,0.00743704,0.007501 15,0.00168067,-0.05170435,-0.16146182,-0.00232727,-0.02078657,-0.02443 409,-0.00070771,-0.00164529,-0.00398240,0.02836749,-0.02741649,0.61668 047,0.00007230,0.00009620,-0.00008497,-0.00012235,0.00202658,-0.001706 25,0.00078733,-0.00061826,-0.00014846,0.00058731,-0.00050596,0.0005446 0,-0.07901443,0.04231045,-0.07291775,0.08876967,0.00003647,0.00060254, 0.00104440,-0.00592543,0.01125765,-0.02087226,-0.00041611,-0.00286344, -0.00409786,0.00010668,0.00090710,0.00076008,0.04178464,-0.10079730,0. 09080440,-0.03901615,0.11758165,-0.00021760,-0.00014390,0.00044419,-0. 00724597,0.00948423,-0.02001782,-0.00013018,-0.00325921,-0.00238504,0. 00062364,0.00024226,0.00060580,-0.06852460,0.09604431,-0.22114653,0.06 775920,-0.10572670,0.24263461,0.00017007,-0.00097947,0.00002108,0.0042 3503,0.00351409,0.00330126,0.00016438,-0.00011124,-0.00086639,0.000234 31,-0.00211131,-0.00237384,-0.12664890,0.05060524,0.00226010,-0.011622 28,0.00990344,0.00307485,0.45205029,0.00013257,-0.00002264,-0.00007688 ,0.02163569,-0.01269107,-0.00573470,-0.00058361,0.00083459,0.00097520, -0.00089121,-0.00220897,-0.00370838,0.05242528,-0.10996194,-0.01471247 ,0.01430695,-0.00775810,-0.00272789,0.00354945,0.52016508,-0.00043313, 0.00033762,0.00096490,0.02230726,-0.01357345,-0.00353479,0.00060107,0. 00053311,0.00005762,-0.00041816,-0.00275092,-0.00373806,0.00292807,-0. 01543885,-0.08500061,-0.02384772,0.01515532,0.00453198,0.06992878,0.10 076593,0.53560127,-0.00000491,-0.00022793,-0.00030530,-0.00545655,0.00 154055,0.00001282,0.00000398,-0.00009402,0.00006412,0.00001423,0.00104 433,0.00142117,0.00638044,0.02267111,0.01847629,0.00065419,-0.00037739 ,-0.00044170,-0.06077233,-0.04011400,-0.03726423,0.07570325,-0.0000892 1,0.00016933,0.00022669,0.00251241,-0.00034328,0.00059461,0.00005170,0 .00000296,-0.00008606,-0.00005385,-0.00039993,-0.00071393,-0.00156560, -0.01288040,-0.01298413,-0.00006074,0.00012178,0.00018870,-0.04268801, -0.19161265,-0.12095703,0.05169728,0.21535918,-0.00002088,0.00009195,0 .00000132,0.00158009,-0.00042907,0.00081719,-0.00017147,0.00012523,0.0 0015967,-0.00009328,-0.00034697,-0.00037047,-0.00126592,-0.00597611,-0 .00457736,0.00039759,0.00011748,0.00043555,-0.04325221,-0.13171547,-0. 16193900,0.04105060,0.13062891,0.17281423,0.00020211,0.00005298,0.0005 5212,-0.00041215,-0.00065353,0.00016324,-0.00022741,0.00142056,-0.0002 0228,0.00001118,-0.00019101,-0.00087576,-0.01459370,0.01201893,-0.0219 3117,-0.00362997,0.00177940,0.00137688,-0.11443153,0.01706676,-0.05672 319,-0.00390281,0.00532167,-0.00839991,0.53570185,0.00019817,-0.000373 28,0.00029690,-0.00022241,-0.00014000,0.00077690,0.00072970,0.00004489 ,0.00011578,-0.00025395,0.00022315,0.00020324,0.01234640,-0.00699022,0 .01280377,0.00229500,-0.00092825,-0.00020676,0.01852821,-0.09113652,0. 01892874,-0.01006470,0.01090887,-0.01921885,0.06252779,0.55505077,-0.0 0009604,-0.00008687,0.00012312,0.00080658,0.00005315,0.00054581,0.0003 7392,-0.00038790,-0.00000740,-0.00010469,-0.00041872,-0.00023799,-0.00 056856,-0.00420241,0.01252701,0.00384868,-0.00216500,-0.00023862,-0.04 911172,0.02076968,-0.14685515,-0.01109553,0.00814814,-0.01692934,-0.01 977662,0.02174856,0.53110152,-0.00010697,-0.00000179,-0.00011128,-0.00 004612,0.00025311,0.00021405,-0.00007012,0.00015491,-0.00002590,0.0000 0058,-0.00002915,0.00001241,0.00023014,0.00038306,0.00061141,0.0002599 2,-0.00026024,0.00000581,0.01073697,0.00768142,-0.00685683,0.00042560, -0.00052851,0.00045024,-0.15950767,-0.08802132,0.09630010,0.17599038,- 0.00000398,0.00027768,-0.00003112,-0.00000602,-0.00036868,0.00045643,0 .00015559,-0.00051993,-0.00049144,0.00003238,0.00019282,-0.00025912,-0 .00067732,-0.00036862,0.00085213,-0.00012816,-0.00001200,-0.00013904,- 0.00840576,-0.00744513,0.00434951,0.00010352,0.00027243,0.00009513,-0. 08656425,-0.11418142,0.07546393,0.09068483,0.12452703,0.00006585,-0.00 019532,-0.00008268,-0.00034781,-0.00007731,0.00042027,0.00002793,0.000 11827,0.00001320,-0.00002482,0.00003227,0.00000371,0.00092569,0.000976 01,0.00017602,0.00019165,-0.00015303,0.00002717,0.01859191,0.01517729, -0.01519718,0.00008713,-0.00081653,0.00042950,0.09535230,0.07453208,-0 .13191196,-0.10606124,-0.08319432,0.14285333,-0.00009330,0.00033109,-0 .00010824,-0.00047073,0.00047405,-0.00023800,-0.00133326,0.00045052,0. 00064775,0.00021299,-0.00012547,0.00031721,0.00053897,-0.00128805,-0.0 0056774,0.00006881,0.00017039,0.00017286,-0.00763245,-0.01416216,-0.00 948421,-0.00069491,0.00205483,-0.00217558,-0.08319028,-0.07165191,-0.0 5315662,-0.00757983,-0.01452730,-0.01201705,0.09308726,0.00013908,-0.0 0033630,-0.00004682,0.00129729,-0.00017947,-0.00073583,0.00062830,-0.0 0058452,0.00020780,-0.00000814,-0.00008469,0.00034293,-0.00037713,0.00 040976,-0.00066710,-0.00011609,0.00004511,-0.00002973,0.00551228,0.011 33800,0.00648632,0.00105206,-0.00088661,0.00253417,-0.07293029,-0.2013 7533,-0.11094277,-0.00514716,-0.01195186,-0.00882401,0.07450352,0.2208 8106,-0.00007234,0.00029440,-0.00007314,0.00021686,-0.00031535,0.00041 878,0.00037317,-0.00018162,0.00016879,0.00019484,0.00008547,0.00015126 ,0.00092683,-0.00012847,-0.00005507,-0.00002054,0.00004670,0.00006935, -0.01183469,-0.02146918,-0.01896755,-0.00225624,0.00273988,-0.00345799 ,-0.05119396,-0.10834168,-0.12608785,0.00651777,0.01451008,0.01147943, 0.05793852,0.12071834,0.13757912,-0.00005438,0.00019880,-0.00011881,0. 00043360,-0.00020585,-0.00026563,-0.00012341,-0.00022500,0.00021585,0. 00012332,-0.00003202,0.00020898,0.00024390,0.00064071,-0.00234109,-0.0 0052581,0.00028224,0.00022197,-0.01703172,0.01386175,0.00009972,0.0003 2427,-0.00010433,0.00120208,-0.14604719,0.05199479,0.02583758,-0.01731 684,0.01604550,0.00571410,0.00928341,-0.00596019,-0.00266459,0.5238175 0,-0.00005717,0.00015762,-0.00012740,0.00021840,0.00011003,0.00019342, -0.00012081,-0.00018091,-0.00002121,0.00004558,-0.00003395,0.00002791, -0.00038620,-0.00042482,0.00127095,0.00028972,-0.00009836,-0.00013230, 0.01299596,-0.01138272,0.00013997,-0.00151126,0.00157670,-0.00072740,0 .05356982,-0.12464760,-0.02161844,-0.01162343,0.01102843,0.00359808,0. 02164505,-0.01528010,-0.00655514,0.04298970,0.53818517,-0.00000095,0.0 0004437,-0.00001826,0.00020214,-0.00037790,-0.00070221,0.00001340,-0.0 0008516,0.00050767,0.00007319,-0.00000744,0.00031939,-0.00097697,0.003 10052,-0.00640197,-0.00179652,0.00094822,0.00032880,-0.02362915,0.0176 6660,0.00861598,-0.00018626,0.00081883,0.00119486,0.02711756,-0.022685 02,-0.09071227,0.01416269,-0.01364787,-0.00470240,0.01492521,-0.010186 55,-0.00446860,0.02211500,-0.01883584,0.57289731,-0.00003137,0.0000544 8,0.00002030,0.00004828,-0.00003300,0.00009026,0.00002486,-0.00005189, -0.00012331,-0.00000426,0.00002270,-0.00005592,-0.00016752,-0.00010226 ,0.00020569,-0.00004681,0.00003511,-0.00006011,-0.00024847,-0.00152746 ,0.00148104,-0.00009308,0.00001543,-0.00014006,-0.01761697,-0.01209476 ,0.01351827,-0.00275617,0.00384876,0.00098262,0.00099823,-0.00006771,- 0.00024519,-0.16815646,-0.08818539,0.09877546,0.18329015,0.00001543,-0 .00004898,0.00000411,-0.00002848,-0.00000016,-0.00005262,-0.00000187,0 .00004492,0.00006392,-0.00001108,-0.00001545,0.00003221,0.00008021,0.0 0005755,-0.00027710,-0.00003154,0.00002261,0.00002299,-0.00047061,0.00 117382,-0.00016254,-0.00005500,-0.00008274,0.00014984,0.01551247,0.011 69150,-0.01309132,0.00399370,-0.00236223,-0.00115520,-0.00082448,0.001 01504,0.00008048,-0.08990792,-0.11359348,0.07368561,0.09393991,0.12105 019,0.00001536,-0.00001413,0.00001427,0.00002502,0.00001223,-0.0000512 2,0.00000226,0.00001686,0.00003963,0.00000439,-0.00002236,0.00000441,- 0.00002248,-0.00001356,0.00000076,0.00004081,-0.00002791,0.00001705,-0 .00047202,0.00013345,-0.00009839,0.00002317,-0.00010176,0.00003026,0.0 0558866,0.00385309,-0.00505982,0.00099462,-0.00141033,0.00052163,0.000 01123,0.00017308,-0.00020857,0.09960867,0.07264954,-0.13074289,-0.1108 7068,-0.07961267,0.13839743,0.00000871,-0.00006519,0.00002849,-0.00012 728,0.00005463,0.00008162,0.00005476,0.00003205,-0.00011919,-0.0000465 0,0.00002858,-0.00008535,-0.00002504,-0.00016261,0.00028211,0.00004984 ,-0.00005045,-0.00002103,0.00183771,0.00028120,0.00125484,-0.00009931, -0.00038841,-0.00055024,0.00903150,0.02199751,0.01440809,0.00115801,-0 .00072524,-0.00010869,-0.00379795,0.00348759,0.00129179,-0.08143498,-0 .07358203,-0.05015087,-0.00765475,-0.01537651,-0.01290529,0.08684646,- 0.00002364,0.00007039,-0.00002604,-0.00002763,0.00004588,-0.00010473,- 0.00007261,-0.00003094,0.00013813,0.00005023,0.00000143,0.00012106,0.0 0015560,0.00027747,0.00003083,0.00003099,-0.00000076,0.00002193,-0.001 58025,0.00019511,-0.00116201,0.00072924,-0.00026148,0.00091725,-0.0068 1600,-0.01634568,-0.01049728,0.00006768,0.00089698,0.00015450,0.003773 34,-0.00115270,-0.00088879,-0.07224587,-0.20515889,-0.10662385,-0.0048 3880,-0.01185605,-0.00869194,0.07628145,0.22290501,-0.00001678,0.00003 623,-0.00002114,0.00001527,0.00005545,-0.00006567,-0.00004169,-0.00004 313,0.00005166,0.00002640,-0.00000715,0.00004896,-0.00008209,-0.000023 19,0.00005642,0.00004820,-0.00000511,-0.00000201,-0.00012499,0.0012817 0,0.00075482,0.00006387,-0.00024434,0.00043425,-0.00311536,-0.00705756 ,-0.00595203,-0.00013834,0.00002550,-0.00021958,0.00185868,-0.00062078 ,0.00040165,-0.04905761,-0.10686183,-0.12103806,0.00613213,0.01487926, 0.01093456,0.05309219,0.11971370,0.12790063,0.00000964,-0.00000946,-0. 00000521,-0.00006191,-0.00006865,-0.00012072,0.00001998,-0.00001238,0. 00005671,-0.00000927,0.00003102,0.00007330,0.00017531,0.00079412,-0.00 159907,-0.00049593,0.00026484,0.00008401,-0.00411800,0.00315451,0.0030 1075,0.00021742,-0.00007517,0.00046928,-0.01179225,0.00792668,-0.02112 320,0.00038645,-0.00091685,-0.00040095,0.00100257,-0.00014503,0.000165 03,-0.10336302,0.04327683,-0.10015233,0.01153459,-0.00730766,0.0185555 0,-0.00583576,0.00432897,-0.00875415,0.11203164,-0.00000598,0.00000671 ,0.00002761,-0.00003842,0.00008696,0.00008044,-0.00000360,0.00002343,- 0.00004733,0.00000709,-0.00000719,-0.00003985,0.00003680,-0.00036327,0 .00143586,0.00040303,-0.00021156,-0.00010581,0.00265397,-0.00206637,-0 .00246459,0.00012363,0.00008115,0.00009077,0.00876509,-0.00759291,0.01 699259,-0.00047795,0.00086366,-0.00023200,-0.00064185,0.00003620,0.000 30934,0.04322254,-0.08096622,0.07718315,0.00815023,-0.00612517,0.01270 828,-0.01167844,0.01038307,-0.02119784,-0.05081391,0.08537527,0.000009 96,-0.00001824,-0.00001326,-0.00011066,0.00006615,0.00004110,0.0000045 8,-0.00000257,-0.00003237,-0.00001534,0.00002074,0.00000764,0.00048647 ,-0.00015281,0.00046185,0.00013216,-0.00008511,0.00000124,0.00185064,- 0.00142738,-0.00024033,0.00027211,0.00005301,0.00019868,0.00619031,-0. 00482129,0.00938094,-0.00064276,0.00037086,0.00059192,-0.00052387,0.00 051063,0.00049744,-0.10196082,0.07839938,-0.22713386,-0.00852561,0.004 85607,-0.01407924,-0.00625997,0.00643615,-0.01321612,0.10945244,-0.084 25655,0.24341636,0.00023056,0.00059764,0.00025608,-0.00486294,-0.01198 130,-0.00512473,0.00029129,0.00039953,0.00047511,0.00081943,0.00080412 ,0.00007093,-0.13234500,-0.05372795,0.06791326,0.00115571,-0.00800341, 0.00248105,-0.03432626,-0.03004198,0.01472244,0.00205817,-0.00121231,- 0.00023225,0.00116752,-0.00021703,-0.00094531,-0.00112619,0.00034808,0 .00004522,-0.00050478,-0.00003365,0.00045817,0.00022478,0.00004186,0.0 0001917,0.00010000,-0.00006531,0.00002810,0.00000863,0.00009808,0.0000 6430,-0.00006351,0.00010401,-0.00008325,0.24889179,0.00038095,-0.00107 268,-0.00227852,-0.02050375,-0.02638242,-0.00396816,0.00042676,0.00109 081,0.00078312,-0.00046744,0.00077987,0.00130667,-0.06312135,-0.106069 08,0.05569622,-0.02385077,-0.02154722,0.00861107,-0.00652486,0.0057055 8,-0.00064398,-0.00063663,0.00021811,-0.00055545,-0.00044441,0.0003055 4,0.00187022,0.00052213,0.00041624,-0.00096842,0.00037442,0.00006414,- 0.00003372,0.00000536,0.00055597,-0.00072809,0.00022921,-0.00012885,-0 .00005695,-0.00004233,0.00001088,0.00006260,-0.00018129,0.00014664,0.0 0000927,0.15218277,0.23887864,-0.00075035,-0.00408258,-0.00452437,-0.0 2187166,-0.02398611,0.00420064,-0.00099249,-0.00001891,0.00114762,-0.0 0055363,0.00039139,0.00109065,0.03348831,0.02018780,-0.11479825,0.0269 9179,0.02385938,-0.01059261,0.01075441,0.01082140,-0.00169604,-0.00030 388,-0.00009177,-0.00095375,0.00005557,-0.00025396,-0.00108269,-0.0005 2251,-0.00031891,0.00067435,-0.00022193,-0.00005605,-0.00003711,0.0000 5728,-0.00034468,0.00048415,-0.00020028,0.00011808,0.00003470,0.000032 05,-0.00003783,-0.00005487,0.00013344,-0.00013764,0.00000276,-0.013267 34,0.06399373,0.33887908,0.00084289,-0.00143988,-0.00145743,-0.0057491 4,-0.00329350,0.00286085,-0.00006117,0.00014586,0.00021066,0.00028563, -0.00039970,-0.00003147,-0.00440356,-0.01660270,-0.03560445,0.00185945 ,0.00169685,0.00128999,-0.00247962,0.00022559,-0.00087669,-0.00194481, -0.00159214,-0.00087870,-0.00022011,-0.00068688,-0.00003818,0.00001088 ,-0.00006331,-0.00012889,-0.00000601,0.00012155,-0.00022959,0.00008202 ,-0.00002966,-0.00003400,0.00000406,-0.00000174,0.00001803,-0.00001066 ,0.00002346,0.00006657,-0.00006651,0.00004309,-0.00003459,-0.07324593, -0.04176984,-0.03752094,0.51445929,0.00006133,-0.00119692,-0.00266005, -0.00887408,-0.00348548,0.00403197,-0.00008386,0.00000086,-0.00035801, 0.00021962,0.00050778,0.00056935,-0.00442056,-0.02827259,-0.03310780,0 .00256662,0.00331159,-0.00243625,0.00118340,0.00209569,0.00086314,-0.0 0048605,0.00041278,0.00016988,-0.00015358,-0.00036117,0.00020398,-0.00 005239,0.00003206,-0.00014079,0.00013798,0.00003758,-0.00005266,0.0000 4464,0.00001222,-0.00012895,0.00003056,-0.00000658,0.00000476,-0.00002 507,0.00003559,0.00006351,-0.00006420,0.00002643,-0.00001587,-0.019580 75,-0.09484715,-0.07268916,-0.13717526,0.21968803,0.00046856,-0.000677 02,-0.00094049,-0.00302377,-0.00027319,0.00491594,0.00050916,0.0007419 2,0.00076923,0.00019403,0.00030030,0.00003871,-0.00379114,-0.00587423, -0.00200742,0.00131550,0.00010983,0.00368421,0.00048864,-0.00083233,0. 00035643,-0.00000714,0.00097611,0.00055898,0.00016888,0.00016860,-0.00 000512,0.00003331,-0.00020274,-0.00012060,0.00021655,0.00004690,0.0000 4622,-0.00000915,-0.00009103,0.00008700,-0.00004293,0.00001536,0.00001 104,-0.00002505,0.00007300,0.00001710,0.00000668,0.00001243,-0.0000007 4,-0.03277712,-0.11941367,-0.18784725,0.14717011,0.09492102,0.21830185 ,0.00004022,0.00013930,0.00015887,0.00061069,0.00003556,0.00007228,-0. 00002019,0.00005399,0.00010476,-0.00001677,-0.00003735,-0.00008144,-0. 00359368,-0.00070836,-0.00039358,-0.00042126,-0.00052170,-0.00024260,- 0.00010854,0.00048643,0.00024713,0.00007971,-0.00017488,-0.00030572,0. 00010063,-0.00010401,-0.00010116,-0.00004609,0.00004908,-0.00003566,-0 .00002391,0.00001084,-0.00003302,0.00002942,0.00003671,0.00006620,0.00 000920,-0.00000251,-0.00001550,0.00000090,-0.00001991,-0.00001829,0.00 003405,-0.00003185,0.00001080,0.00021468,0.00082965,0.00082466,-0.4301 6171,0.16616501,-0.11097043,0.43302502,0.00015111,-0.00034790,-0.00022 007,-0.00088906,-0.00094044,0.00062099,0.00010121,0.00011726,0.0002497 8,0.00006310,-0.00011692,-0.00014266,-0.00202474,0.00182426,-0.0060366 1,0.00021143,-0.00066215,0.00111800,-0.00000036,-0.00093563,-0.0002575 0,0.00006578,0.00007137,0.00016246,0.00009599,-0.00006101,-0.00015951, -0.00001343,-0.00003913,-0.00000591,0.00000051,0.00001212,0.00001246,- 0.00000150,-0.00002633,0.00007217,-0.00000690,0.00001222,0.00000034,-0 .00002268,0.00001978,-0.00000151,0.00003478,-0.00001512,0.00000896,-0. 03264423,0.00074617,-0.01529123,0.20093161,-0.09817374,0.02951225,-0.1 6598754,0.09837043,0.00018123,-0.00013164,0.00001360,-0.00031487,0.000 02518,0.00006495,-0.00001584,-0.00001149,0.00004668,0.00001870,-0.0001 6482,0.00000296,0.00052776,0.00039717,-0.00208910,0.00005410,0.0004128 8,0.00037235,0.00040389,-0.00038131,-0.00057503,-0.00029330,0.00022510 ,0.00034978,-0.00006231,0.00021060,0.00005268,0.00002811,-0.00004321,- 0.00002019,0.00004212,-0.00001725,0.00006877,-0.00002918,-0.00000243,- 0.00000608,0.00000977,0.00001411,-0.00000284,-0.00001989,0.00001255,0. 00001034,0.00000535,0.00000040,0.00000586,-0.03745763,-0.00178110,-0.0 2414184,-0.07420309,0.01087725,-0.03849452,0.11087682,-0.00991023,0.06 429762,0.00030545,0.00155253,0.00055730,0.00184831,-0.00189578,-0.0006 4188,-0.00004618,0.00001607,-0.00008465,0.00058011,0.00054813,-0.00069 258,-0.02539012,-0.02430723,0.01838389,0.00219273,-0.00177685,0.000068 96,-0.06649271,-0.01781343,0.03549193,-0.01011033,-0.01033100,0.008313 81,0.00661655,0.00274088,0.00313676,-0.00048654,0.00006820,-0.00231060 ,0.00010440,-0.00219213,-0.00014186,-0.00011268,0.00083821,-0.00080824 ,0.00038275,0.00055681,-0.00040690,-0.00010569,-0.00003437,0.00005859, 0.00021012,0.00014248,-0.00014398,-0.00897298,0.00227807,0.00438473,0. 00104423,0.00071187,0.00012829,0.00027278,-0.00010654,0.00010757,0.207 27527,-0.00050022,-0.00041858,-0.00028273,-0.00035732,0.00037941,0.000 35959,-0.00007350,-0.00015132,-0.00002412,-0.00008396,0.00006685,0.000 16104,-0.00317486,0.00610180,0.00041392,0.00075967,0.00053512,-0.00058 746,-0.01929292,-0.05940176,0.02123636,-0.02044432,-0.01993373,0.01861 624,-0.01109017,-0.01683783,0.01893297,0.00288817,-0.00183772,0.002537 67,-0.00063471,0.00002792,-0.00133242,-0.00010718,0.00071453,-0.000059 89,-0.00004457,-0.00068787,0.00015094,-0.00008385,-0.00008347,0.000009 35,-0.00042617,0.00014959,0.00020791,0.00286495,0.00077587,-0.00122563 ,0.00005756,0.00009926,0.00024763,-0.00012141,0.00008771,0.00008560,0. 20850922,0.32399017,-0.00030973,-0.00045145,-0.00041901,-0.00080589,0. 00009725,0.00004959,0.00000238,0.00013971,0.00032119,0.00013724,-0.000 04705,0.00035075,0.01387789,0.01167087,-0.01183808,-0.00058127,-0.0001 9725,0.00137832,0.02336096,0.01121244,-0.14026245,-0.01232312,-0.01230 642,0.01176116,0.02573673,0.02596745,-0.02679297,-0.00545531,0.0025907 8,-0.00582824,0.00054490,-0.00175561,0.00180235,0.00076636,-0.00118267 ,0.00152907,-0.00111291,0.00056927,0.00027949,-0.00010439,0.00023940,- 0.00007431,0.00007615,-0.00039488,0.00019387,0.00352454,-0.00193347,-0 .00054694,-0.00058928,-0.00016293,0.00049489,-0.00015700,0.00028817,0. 00011315,0.03596683,0.10640305,0.34282190,-0.00141843,-0.00133844,0.00 019815,-0.00212990,0.00254859,0.00171870,-0.00015127,-0.00023380,0.000 09523,-0.00088685,-0.00067322,0.00041540,0.00202819,0.00019479,0.00030 982,-0.00057842,0.00028765,-0.00027545,-0.02351596,-0.02967376,-0.0161 6887,-0.00278223,-0.00278915,0.00402253,0.00274066,0.00203181,-0.00211 236,-0.00015639,0.00068225,-0.00054868,0.00003075,0.00022503,0.0006090 5,-0.00039574,-0.00045190,0.00026526,0.00038374,-0.00001382,-0.0002229 5,0.00014139,0.00012004,-0.00007690,0.00018439,0.00004005,-0.00010861, 0.00028500,0.00031334,-0.00051724,-0.00023924,-0.00020522,-0.00005298, -0.00002516,0.00004146,0.00014066,-0.10911547,-0.15864443,-0.08255509, 0.13560095,0.00082343,0.00042084,-0.00000204,-0.00035601,0.00019735,-0 .00024433,0.00025793,0.00009856,-0.00020308,0.00005085,0.00022161,0.00 009986,0.00312044,0.00037040,-0.00140720,-0.00096896,0.00049399,-0.000 23843,-0.02628124,-0.04488435,-0.01138514,-0.00501621,-0.00279382,0.00 527003,0.00071179,0.00274650,-0.00061299,-0.00047366,0.00057938,-0.001 36331,-0.00005976,-0.00203535,0.00050188,-0.00049617,-0.00054729,-0.00 015289,0.00062636,-0.00016030,0.00024902,0.00003980,0.00004839,-0.0000 6486,0.00020901,0.00016871,-0.00015931,0.00006684,0.00035294,-0.000837 32,-0.00019097,0.00008376,0.00023885,-0.00009704,0.00005707,0.00018263 ,-0.15950514,-0.23357594,-0.14074666,0.18753873,0.27815755,0.00120044, 0.00046809,-0.00059644,0.00091969,-0.00061695,-0.00043447,-0.00007808, 0.00001378,0.00002183,0.00023285,0.00023635,0.00007747,0.00119575,-0.0 0009462,0.00038901,-0.00022081,0.00007154,-0.00014798,-0.00237152,0.00 398230,0.02722157,0.00300541,0.00370202,-0.00095750,-0.00002169,0.0029 7942,-0.00185787,0.00048364,0.00102375,0.00089228,0.00181821,0.0028623 2,0.00067273,0.00039931,0.00022112,-0.00003765,0.00016145,-0.00013985, -0.00004225,-0.00012124,0.00017397,0.00003340,0.00006699,0.00003560,-0 .00008376,-0.00017075,0.00002862,-0.00023823,0.00001112,0.00004762,0.0 0013454,-0.00000711,-0.00002035,-0.00006915,-0.10136799,-0.16585002,-0 .17533375,0.09486433,0.15087529,0.15035621\\0.00000826,0.00000215,-0.0 0001037,-0.00001412,-0.00000123,0.00000720,-0.00000078,0.00001019,0.00 000109,-0.00000236,0.00000315,0.00000135,-0.00001219,-0.00000512,-0.00 001039,-0.00000619,0.00000391,0.00000021,-0.00002649,-0.00004593,0.000 05338,0.00001076,0.00000479,-0.00000059,0.00001036,-0.00001787,-0.0000 0480,0.00000135,-0.00000468,0.00000588,0.00000287,-0.00000429,-0.00001 081,-0.00001400,0.00000202,-0.00000242,0.00000076,0.00000151,-0.000004 16,-0.00000475,-0.00000523,-0.00000164,0.00000202,-0.00000161,0.000006 92,-0.00001383,0.00001808,0.00002099,0.00004814,-0.00001775,-0.0000072 4,-0.00002448,0.00002355,0.00000871,0.00002804,0.00002573,-0.00004907, 0.00000660,0.00000861,-0.00000423\\\@ IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 2 days 19 hours 57 minutes 47.4 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 05:06:47 2017.