Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8105286/Gau-34192.inp" -scrdir="/scratch/8105286/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 34209. 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 14-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-p18.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -1.16094 -0.56263 2.50113 6 -1.50219 -0.88576 1.51093 1 -1.18228 -1.92122 1.3526 1 -2.59544 -0.8537 1.49811 6 -0.94965 0.04958 0.44216 1 -1.29823 1.07181 0.60623 6 0.58213 0.05001 0.32714 1 0.98624 0.14007 1.3459 6 1.18763 -1.17631 -0.37065 1 0.91268 -1.14834 -1.4307 1 0.71386 -2.07235 0.0484 6 2.70971 -1.2727 -0.21391 1 2.99905 -1.33477 0.84312 1 3.21057 -0.40344 -0.65207 1 3.09113 -2.16883 -0.71634 8 -1.47689 -0.34746 -0.87474 8 -2.73428 0.02957 -1.0338 8 1.03595 1.17668 -0.43264 8 0.74207 2.37536 0.35123 1 1.62282 2.79123 0.34922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0961 estimate D2E/DX2 ! ! R2 R(2,3) 1.0953 estimate D2E/DX2 ! ! R3 R(2,4) 1.0938 estimate D2E/DX2 ! ! R4 R(2,5) 1.524 estimate D2E/DX2 ! ! R5 R(5,6) 1.0924 estimate D2E/DX2 ! ! R6 R(5,7) 1.5361 estimate D2E/DX2 ! ! R7 R(5,16) 1.473 estimate D2E/DX2 ! ! R8 R(7,8) 1.0997 estimate D2E/DX2 ! ! R9 R(7,9) 1.5354 estimate D2E/DX2 ! ! R10 R(7,18) 1.4327 estimate D2E/DX2 ! ! R11 R(9,10) 1.0955 estimate D2E/DX2 ! ! R12 R(9,11) 1.0968 estimate D2E/DX2 ! ! R13 R(9,12) 1.5332 estimate D2E/DX2 ! ! R14 R(12,13) 1.0977 estimate D2E/DX2 ! ! R15 R(12,14) 1.0947 estimate D2E/DX2 ! ! R16 R(12,15) 1.0959 estimate D2E/DX2 ! ! R17 R(16,17) 1.3223 estimate D2E/DX2 ! ! R18 R(18,19) 1.4621 estimate D2E/DX2 ! ! R19 R(19,20) 0.974 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5651 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2487 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.861 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.54 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.8982 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.6439 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.6892 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.4714 estimate D2E/DX2 ! ! A9 A(2,5,16) 109.3763 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.2189 estimate D2E/DX2 ! ! A11 A(6,5,16) 105.7999 estimate D2E/DX2 ! ! A12 A(7,5,16) 106.8615 estimate D2E/DX2 ! ! A13 A(5,7,8) 107.2838 estimate D2E/DX2 ! ! A14 A(5,7,9) 115.2812 estimate D2E/DX2 ! ! A15 A(5,7,18) 110.8427 estimate D2E/DX2 ! ! A16 A(8,7,9) 109.9694 estimate D2E/DX2 ! ! A17 A(8,7,18) 108.0889 estimate D2E/DX2 ! ! A18 A(9,7,18) 105.1988 estimate D2E/DX2 ! ! A19 A(7,9,10) 108.6866 estimate D2E/DX2 ! ! A20 A(7,9,11) 107.9703 estimate D2E/DX2 ! ! A21 A(7,9,12) 113.2822 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.3893 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.4695 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.7805 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.3273 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.3073 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.4916 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.0428 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.6686 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.8519 estimate D2E/DX2 ! ! A31 A(5,16,17) 111.7801 estimate D2E/DX2 ! ! A32 A(7,18,19) 107.2616 estimate D2E/DX2 ! ! A33 A(18,19,20) 99.6237 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -60.5767 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 63.3739 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -176.7661 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 178.7569 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -57.2925 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 62.5675 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 58.2694 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -177.78 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -57.9199 estimate D2E/DX2 ! ! D10 D(2,5,7,8) -47.3077 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 75.5471 estimate D2E/DX2 ! ! D12 D(2,5,7,18) -165.109 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 77.4243 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -159.721 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -40.3771 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -168.5617 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -45.707 estimate D2E/DX2 ! ! D18 D(16,5,7,18) 73.637 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 76.2301 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -43.0273 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -159.3378 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 68.4483 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -46.5658 estimate D2E/DX2 ! ! D24 D(5,7,9,12) -168.3607 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -170.1383 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 74.8477 estimate D2E/DX2 ! ! D27 D(8,7,9,12) -46.9473 estimate D2E/DX2 ! ! D28 D(18,7,9,10) -53.9677 estimate D2E/DX2 ! ! D29 D(18,7,9,11) -168.9818 estimate D2E/DX2 ! ! D30 D(18,7,9,12) 69.2233 estimate D2E/DX2 ! ! D31 D(5,7,18,19) 67.1937 estimate D2E/DX2 ! ! D32 D(8,7,18,19) -50.1156 estimate D2E/DX2 ! ! D33 D(9,7,18,19) -167.5695 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 59.6552 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -60.9536 estimate D2E/DX2 ! ! D36 D(7,9,12,15) 179.2423 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -178.1416 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 61.2496 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -58.5545 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -61.1212 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 178.2701 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 58.4659 estimate D2E/DX2 ! ! D43 D(7,18,19,20) 127.5406 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.160938 -0.562625 2.501127 2 6 0 -1.502194 -0.885764 1.510934 3 1 0 -1.182281 -1.921217 1.352598 4 1 0 -2.595440 -0.853696 1.498108 5 6 0 -0.949646 0.049582 0.442156 6 1 0 -1.298226 1.071811 0.606228 7 6 0 0.582128 0.050012 0.327139 8 1 0 0.986238 0.140067 1.345902 9 6 0 1.187627 -1.176315 -0.370651 10 1 0 0.912675 -1.148337 -1.430696 11 1 0 0.713856 -2.072351 0.048402 12 6 0 2.709711 -1.272700 -0.213906 13 1 0 2.999051 -1.334768 0.843124 14 1 0 3.210572 -0.403440 -0.652073 15 1 0 3.091135 -2.168830 -0.716336 16 8 0 -1.476887 -0.347455 -0.874741 17 8 0 -2.734283 0.029574 -1.033804 18 8 0 1.035953 1.176676 -0.432642 19 8 0 0.742066 2.375364 0.351231 20 1 0 1.622817 2.791225 0.349220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096064 0.000000 3 H 1.779142 1.095252 0.000000 4 H 1.774420 1.093791 1.777018 0.000000 5 C 2.158426 1.523965 2.183363 2.153969 0.000000 6 H 2.506167 2.166148 3.086864 2.487125 1.092419 7 C 2.853038 2.573217 2.837331 3.504967 1.536086 8 H 2.537457 2.696638 2.991891 3.720101 2.138362 9 C 3.760250 3.295439 3.023397 4.231777 2.594497 10 H 4.483543 3.814934 3.568320 4.579473 2.900142 11 H 3.436566 2.908241 2.306318 3.812900 2.724863 12 C 4.780955 4.567815 4.245246 5.590276 3.945851 13 H 4.544303 4.572612 4.252884 5.653208 4.203500 14 H 5.392412 5.207821 5.061572 6.207720 4.325503 15 H 5.568850 5.263617 4.754354 6.242634 4.753038 16 O 3.397441 2.445785 2.743093 2.671676 1.473037 17 O 3.914314 2.971797 3.450972 2.685148 2.315985 18 O 4.056908 3.804384 4.207682 4.586635 2.445039 19 O 4.107950 4.125115 4.813154 4.783419 2.877398 20 H 4.860896 4.963418 5.575164 5.692019 3.760693 6 7 8 9 10 6 H 0.000000 7 C 2.158169 0.000000 8 H 2.575663 1.099679 0.000000 9 C 3.491107 1.535388 2.172550 0.000000 10 H 3.737138 2.152971 3.061845 1.095480 0.000000 11 H 3.774308 2.144638 2.579242 1.096788 1.755295 12 C 4.715179 2.562988 2.720160 1.533166 2.173794 13 H 4.930956 2.832909 2.545455 2.186233 3.091598 14 H 4.908049 2.841336 3.038909 2.183768 2.538002 15 H 5.614038 3.508164 3.743584 2.174380 2.509463 16 O 2.059006 2.417031 3.352002 2.835622 2.580795 17 O 2.416241 3.584852 4.417860 4.156359 3.852960 18 O 2.557076 1.432688 2.059186 2.358689 2.533179 19 O 2.434556 2.330970 2.458769 3.651583 3.952321 20 H 3.399254 2.932195 2.902972 4.055734 4.380930 11 12 13 14 15 11 H 0.000000 12 C 2.166030 0.000000 13 H 2.529373 1.097671 0.000000 14 H 3.083751 1.094744 1.774183 0.000000 15 H 2.499117 1.095887 1.770891 1.770592 0.000000 16 O 2.937144 4.338247 4.894882 4.693079 4.920297 17 O 4.180780 5.657316 6.185096 5.972815 6.234522 18 O 3.300201 2.974686 3.433465 2.697014 3.936580 19 O 4.458102 4.183226 4.370471 3.849921 5.225660 20 H 4.956922 4.244283 4.377417 3.705326 5.281431 16 17 18 19 20 16 O 0.000000 17 O 1.322307 0.000000 18 O 2.972001 3.986467 0.000000 19 O 3.720283 4.416566 1.462080 0.000000 20 H 4.577943 5.340767 1.887455 0.973995 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.160938 -0.562625 2.501127 2 6 0 -1.502194 -0.885764 1.510934 3 1 0 -1.182281 -1.921217 1.352598 4 1 0 -2.595440 -0.853696 1.498108 5 6 0 -0.949646 0.049582 0.442156 6 1 0 -1.298226 1.071811 0.606228 7 6 0 0.582128 0.050012 0.327139 8 1 0 0.986238 0.140067 1.345902 9 6 0 1.187627 -1.176315 -0.370651 10 1 0 0.912675 -1.148337 -1.430696 11 1 0 0.713856 -2.072351 0.048402 12 6 0 2.709711 -1.272700 -0.213906 13 1 0 2.999051 -1.334768 0.843124 14 1 0 3.210572 -0.403440 -0.652073 15 1 0 3.091135 -2.168830 -0.716336 16 8 0 -1.476887 -0.347455 -0.874741 17 8 0 -2.734283 0.029574 -1.033804 18 8 0 1.035953 1.176676 -0.432642 19 8 0 0.742066 2.375364 0.351231 20 1 0 1.622817 2.791225 0.349220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8794895 1.1074817 0.9049565 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 498.2798823226 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 498.2682872573 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.50D-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) = -497.859714677 A.U. after 19 cycles NFock= 19 Conv=0.67D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 -- -19.36744 -19.32447 -19.32157 -19.32077 -10.36131 Alpha occ. eigenvalues -- -10.35874 -10.30187 -10.29662 -10.28561 -1.28846 Alpha occ. eigenvalues -- -1.23040 -1.03673 -0.98179 -0.88714 -0.85958 Alpha occ. eigenvalues -- -0.78576 -0.72960 -0.68233 -0.63612 -0.61116 Alpha occ. eigenvalues -- -0.60071 -0.58472 -0.57207 -0.53779 -0.53087 Alpha occ. eigenvalues -- -0.52086 -0.49458 -0.49147 -0.47841 -0.47095 Alpha occ. eigenvalues -- -0.45228 -0.43551 -0.42889 -0.41105 -0.36942 Alpha occ. eigenvalues -- -0.36417 -0.35775 Alpha virt. eigenvalues -- 0.02588 0.03266 0.03529 0.04337 0.05268 Alpha virt. eigenvalues -- 0.05403 0.05789 0.06396 0.07186 0.07415 Alpha virt. eigenvalues -- 0.07874 0.08898 0.10365 0.10671 0.11073 Alpha virt. eigenvalues -- 0.11465 0.11816 0.12137 0.12747 0.12882 Alpha virt. eigenvalues -- 0.13649 0.13690 0.14739 0.15007 0.15248 Alpha virt. eigenvalues -- 0.15346 0.16122 0.16585 0.16830 0.17629 Alpha virt. eigenvalues -- 0.18087 0.18911 0.19162 0.19942 0.20421 Alpha virt. eigenvalues -- 0.21071 0.21407 0.21835 0.22150 0.23044 Alpha virt. eigenvalues -- 0.23270 0.23986 0.24836 0.25090 0.25260 Alpha virt. eigenvalues -- 0.25820 0.26339 0.27014 0.27585 0.28003 Alpha virt. eigenvalues -- 0.28358 0.28871 0.29615 0.30385 0.31149 Alpha virt. eigenvalues -- 0.31605 0.32016 0.32301 0.32914 0.33335 Alpha virt. eigenvalues -- 0.33592 0.33815 0.34327 0.34748 0.35621 Alpha virt. eigenvalues -- 0.35828 0.36277 0.36536 0.37094 0.38236 Alpha virt. eigenvalues -- 0.38412 0.38491 0.39093 0.39461 0.40155 Alpha virt. eigenvalues -- 0.40565 0.40896 0.41228 0.41846 0.42093 Alpha virt. eigenvalues -- 0.42431 0.42579 0.43307 0.44050 0.44598 Alpha virt. eigenvalues -- 0.44984 0.45493 0.46027 0.46678 0.46932 Alpha virt. eigenvalues -- 0.47567 0.48157 0.48339 0.48864 0.49768 Alpha virt. eigenvalues -- 0.50506 0.50754 0.50998 0.52046 0.52675 Alpha virt. eigenvalues -- 0.53095 0.53553 0.54264 0.54717 0.55516 Alpha virt. eigenvalues -- 0.56242 0.56380 0.57355 0.58022 0.59001 Alpha virt. eigenvalues -- 0.59054 0.59592 0.60638 0.61533 0.62037 Alpha virt. eigenvalues -- 0.62493 0.62932 0.63444 0.64535 0.65364 Alpha virt. eigenvalues -- 0.66525 0.67760 0.68156 0.68875 0.69400 Alpha virt. eigenvalues -- 0.70746 0.71143 0.71500 0.72388 0.72920 Alpha virt. eigenvalues -- 0.73365 0.74955 0.75138 0.75364 0.76170 Alpha virt. eigenvalues -- 0.76921 0.77834 0.78473 0.78577 0.79212 Alpha virt. eigenvalues -- 0.80484 0.80762 0.81669 0.81997 0.82486 Alpha virt. eigenvalues -- 0.82799 0.83645 0.84038 0.84595 0.84983 Alpha virt. eigenvalues -- 0.85875 0.86615 0.87561 0.87789 0.88144 Alpha virt. eigenvalues -- 0.88828 0.89584 0.90025 0.90796 0.91086 Alpha virt. eigenvalues -- 0.91588 0.92298 0.93170 0.94314 0.94572 Alpha virt. eigenvalues -- 0.95429 0.95678 0.95942 0.97109 0.97309 Alpha virt. eigenvalues -- 0.97844 0.98870 0.99393 1.00034 1.00768 Alpha virt. eigenvalues -- 1.01395 1.02223 1.02285 1.03173 1.04050 Alpha virt. eigenvalues -- 1.04643 1.05036 1.05501 1.06494 1.06657 Alpha virt. eigenvalues -- 1.07378 1.07778 1.09137 1.09525 1.10466 Alpha virt. eigenvalues -- 1.11276 1.11743 1.12323 1.12511 1.14151 Alpha virt. eigenvalues -- 1.14440 1.15416 1.16133 1.16996 1.17208 Alpha virt. eigenvalues -- 1.18972 1.19309 1.20087 1.20328 1.21682 Alpha virt. eigenvalues -- 1.22367 1.22716 1.23387 1.24236 1.25003 Alpha virt. eigenvalues -- 1.25610 1.27284 1.27520 1.27946 1.29185 Alpha virt. eigenvalues -- 1.29283 1.30401 1.31887 1.32384 1.33272 Alpha virt. eigenvalues -- 1.34566 1.35355 1.36560 1.36964 1.37540 Alpha virt. eigenvalues -- 1.38875 1.39952 1.40415 1.41328 1.42309 Alpha virt. eigenvalues -- 1.43089 1.43947 1.44582 1.45428 1.46161 Alpha virt. eigenvalues -- 1.46849 1.47408 1.48599 1.49158 1.50026 Alpha virt. eigenvalues -- 1.50121 1.51332 1.51786 1.52545 1.52936 Alpha virt. eigenvalues -- 1.53413 1.53669 1.55035 1.56749 1.56952 Alpha virt. eigenvalues -- 1.57420 1.58401 1.58626 1.59354 1.60423 Alpha virt. eigenvalues -- 1.60672 1.60907 1.62063 1.63119 1.63471 Alpha virt. eigenvalues -- 1.64259 1.66004 1.66205 1.66988 1.67003 Alpha virt. eigenvalues -- 1.67873 1.68719 1.69070 1.70835 1.71561 Alpha virt. eigenvalues -- 1.72914 1.73131 1.74278 1.74804 1.75773 Alpha virt. eigenvalues -- 1.75845 1.77712 1.78375 1.79448 1.79946 Alpha virt. eigenvalues -- 1.81047 1.81251 1.82543 1.83759 1.84226 Alpha virt. eigenvalues -- 1.84630 1.85605 1.86425 1.86850 1.88717 Alpha virt. eigenvalues -- 1.89847 1.90759 1.91246 1.92529 1.93903 Alpha virt. eigenvalues -- 1.95690 1.95862 1.97646 1.98631 1.99806 Alpha virt. eigenvalues -- 2.00632 2.02084 2.03203 2.04347 2.05687 Alpha virt. eigenvalues -- 2.06663 2.07646 2.08958 2.09347 2.09690 Alpha virt. eigenvalues -- 2.10637 2.11610 2.12184 2.12420 2.13037 Alpha virt. eigenvalues -- 2.15220 2.15587 2.15971 2.16353 2.17663 Alpha virt. eigenvalues -- 2.19225 2.20150 2.20509 2.22333 2.23121 Alpha virt. eigenvalues -- 2.24462 2.24739 2.26337 2.27032 2.28239 Alpha virt. eigenvalues -- 2.29760 2.30419 2.31545 2.32679 2.33287 Alpha virt. eigenvalues -- 2.35276 2.37081 2.37867 2.40137 2.41483 Alpha virt. eigenvalues -- 2.42646 2.44029 2.44733 2.46460 2.47323 Alpha virt. eigenvalues -- 2.49040 2.49707 2.51090 2.53738 2.54900 Alpha virt. eigenvalues -- 2.57486 2.58142 2.58833 2.60626 2.61277 Alpha virt. eigenvalues -- 2.62291 2.64929 2.67194 2.70776 2.72200 Alpha virt. eigenvalues -- 2.73212 2.73956 2.75291 2.78080 2.80435 Alpha virt. eigenvalues -- 2.81873 2.81947 2.84158 2.86299 2.88830 Alpha virt. eigenvalues -- 2.91172 2.91781 2.93295 2.94305 2.96887 Alpha virt. eigenvalues -- 3.00703 3.02671 3.04457 3.06623 3.07351 Alpha virt. eigenvalues -- 3.11033 3.11991 3.13312 3.15846 3.17833 Alpha virt. eigenvalues -- 3.20832 3.22860 3.24790 3.25206 3.25885 Alpha virt. eigenvalues -- 3.28315 3.29082 3.30710 3.33401 3.35597 Alpha virt. eigenvalues -- 3.37407 3.37867 3.39552 3.40581 3.42256 Alpha virt. eigenvalues -- 3.42894 3.43961 3.45233 3.46492 3.47474 Alpha virt. eigenvalues -- 3.49323 3.49505 3.51004 3.51929 3.53120 Alpha virt. eigenvalues -- 3.55283 3.56110 3.57004 3.58674 3.59325 Alpha virt. eigenvalues -- 3.60430 3.60933 3.63687 3.65586 3.66438 Alpha virt. eigenvalues -- 3.68381 3.69243 3.70707 3.71369 3.71926 Alpha virt. eigenvalues -- 3.74109 3.74388 3.76044 3.76887 3.77354 Alpha virt. eigenvalues -- 3.79126 3.80277 3.81802 3.82363 3.84475 Alpha virt. eigenvalues -- 3.86933 3.88303 3.90147 3.92400 3.94083 Alpha virt. eigenvalues -- 3.94376 3.95210 3.97610 3.99632 4.00830 Alpha virt. eigenvalues -- 4.01552 4.02208 4.02384 4.03406 4.04029 Alpha virt. eigenvalues -- 4.06404 4.06753 4.07961 4.09815 4.10508 Alpha virt. eigenvalues -- 4.10878 4.13077 4.14250 4.15481 4.16204 Alpha virt. eigenvalues -- 4.18654 4.19784 4.23960 4.24142 4.25398 Alpha virt. eigenvalues -- 4.27120 4.28241 4.29233 4.31489 4.32767 Alpha virt. eigenvalues -- 4.32976 4.35772 4.36533 4.37667 4.39566 Alpha virt. eigenvalues -- 4.41859 4.44235 4.44890 4.45456 4.47688 Alpha virt. eigenvalues -- 4.49660 4.50342 4.51666 4.52906 4.54394 Alpha virt. eigenvalues -- 4.55846 4.57672 4.59125 4.60430 4.60949 Alpha virt. eigenvalues -- 4.63144 4.63589 4.64082 4.66089 4.67578 Alpha virt. eigenvalues -- 4.69773 4.72921 4.74416 4.75488 4.76776 Alpha virt. eigenvalues -- 4.78906 4.82481 4.83596 4.85706 4.88514 Alpha virt. eigenvalues -- 4.89668 4.90956 4.92416 4.93724 4.95428 Alpha virt. eigenvalues -- 4.97114 4.98249 4.98771 5.01678 5.02718 Alpha virt. eigenvalues -- 5.04486 5.06527 5.08149 5.09902 5.10558 Alpha virt. eigenvalues -- 5.12014 5.13495 5.14341 5.15555 5.17142 Alpha virt. eigenvalues -- 5.17824 5.19172 5.20357 5.21471 5.22111 Alpha virt. eigenvalues -- 5.25272 5.26643 5.29139 5.33137 5.35778 Alpha virt. eigenvalues -- 5.36832 5.39565 5.41237 5.41946 5.44107 Alpha virt. eigenvalues -- 5.48789 5.50575 5.52085 5.54526 5.54779 Alpha virt. eigenvalues -- 5.60627 5.62794 5.64363 5.66269 5.70660 Alpha virt. eigenvalues -- 5.71714 5.75005 5.77577 5.84383 5.85189 Alpha virt. eigenvalues -- 5.89669 5.91712 5.92934 5.95440 5.96617 Alpha virt. eigenvalues -- 5.97119 5.99526 6.02220 6.07108 6.08088 Alpha virt. eigenvalues -- 6.14674 6.20492 6.21502 6.25462 6.26831 Alpha virt. eigenvalues -- 6.29254 6.30643 6.35080 6.40899 6.42404 Alpha virt. eigenvalues -- 6.42753 6.47603 6.48783 6.50573 6.52008 Alpha virt. eigenvalues -- 6.55349 6.57066 6.58607 6.61196 6.63372 Alpha virt. eigenvalues -- 6.64934 6.68203 6.70619 6.71612 6.74930 Alpha virt. eigenvalues -- 6.76815 6.78768 6.81536 6.83683 6.87292 Alpha virt. eigenvalues -- 6.90004 6.93643 6.94915 6.96469 6.99667 Alpha virt. eigenvalues -- 7.05031 7.09848 7.11352 7.14771 7.17997 Alpha virt. eigenvalues -- 7.19544 7.21472 7.25315 7.27644 7.31469 Alpha virt. eigenvalues -- 7.38894 7.44767 7.49930 7.53379 7.68153 Alpha virt. eigenvalues -- 7.79157 7.85314 7.94014 8.13547 8.28389 Alpha virt. eigenvalues -- 8.32708 13.25323 14.81471 14.95840 15.44281 Alpha virt. eigenvalues -- 17.13501 17.27597 17.83078 17.99549 18.72272 Beta occ. eigenvalues -- -19.35870 -19.32446 -19.32157 -19.30374 -10.36129 Beta occ. eigenvalues -- -10.35907 -10.30187 -10.29637 -10.28560 -1.26005 Beta occ. eigenvalues -- -1.23019 -1.03549 -0.95509 -0.88239 -0.84906 Beta occ. eigenvalues -- -0.78446 -0.72713 -0.67795 -0.63406 -0.59881 Beta occ. eigenvalues -- -0.59401 -0.57698 -0.53676 -0.53433 -0.52940 Beta occ. eigenvalues -- -0.51354 -0.49110 -0.48268 -0.47389 -0.45537 Beta occ. eigenvalues -- -0.44396 -0.43516 -0.42371 -0.40956 -0.36275 Beta occ. eigenvalues -- -0.34501 Beta virt. eigenvalues -- -0.03064 0.02592 0.03275 0.03556 0.04354 Beta virt. eigenvalues -- 0.05286 0.05438 0.05809 0.06402 0.07254 Beta virt. eigenvalues -- 0.07431 0.07906 0.08912 0.10362 0.10703 Beta virt. eigenvalues -- 0.11089 0.11572 0.11894 0.12212 0.12809 Beta virt. eigenvalues -- 0.12913 0.13694 0.13898 0.14792 0.15091 Beta virt. eigenvalues -- 0.15282 0.15386 0.16157 0.16600 0.16927 Beta virt. eigenvalues -- 0.17821 0.18100 0.18977 0.19260 0.20100 Beta virt. eigenvalues -- 0.20539 0.21331 0.21468 0.22023 0.22462 Beta virt. eigenvalues -- 0.23135 0.23352 0.24180 0.24856 0.25154 Beta virt. eigenvalues -- 0.25314 0.26016 0.26459 0.27045 0.27612 Beta virt. eigenvalues -- 0.28136 0.28527 0.29086 0.29660 0.30450 Beta virt. eigenvalues -- 0.31153 0.31753 0.32085 0.32323 0.33000 Beta virt. eigenvalues -- 0.33408 0.33604 0.33836 0.34359 0.34819 Beta virt. eigenvalues -- 0.35637 0.35846 0.36298 0.36573 0.37123 Beta virt. eigenvalues -- 0.38253 0.38445 0.38541 0.39132 0.39475 Beta virt. eigenvalues -- 0.40179 0.40568 0.40926 0.41231 0.41859 Beta virt. eigenvalues -- 0.42110 0.42454 0.42625 0.43343 0.44093 Beta virt. eigenvalues -- 0.44638 0.45008 0.45535 0.46044 0.46694 Beta virt. eigenvalues -- 0.46977 0.47631 0.48169 0.48419 0.48867 Beta virt. eigenvalues -- 0.49777 0.50515 0.50842 0.51003 0.52086 Beta virt. eigenvalues -- 0.52730 0.53118 0.53560 0.54340 0.54771 Beta virt. eigenvalues -- 0.55522 0.56265 0.56389 0.57402 0.58034 Beta virt. eigenvalues -- 0.59048 0.59091 0.59695 0.60720 0.61608 Beta virt. eigenvalues -- 0.62042 0.62502 0.62972 0.63475 0.64589 Beta virt. eigenvalues -- 0.65406 0.66647 0.67774 0.68202 0.68991 Beta virt. eigenvalues -- 0.69422 0.70805 0.71233 0.71591 0.72433 Beta virt. eigenvalues -- 0.72943 0.73415 0.75064 0.75224 0.75402 Beta virt. eigenvalues -- 0.76287 0.76936 0.77864 0.78545 0.78804 Beta virt. eigenvalues -- 0.79406 0.80595 0.80830 0.81740 0.82240 Beta virt. eigenvalues -- 0.82769 0.82853 0.83748 0.84117 0.84693 Beta virt. eigenvalues -- 0.85118 0.85993 0.86653 0.87603 0.87844 Beta virt. eigenvalues -- 0.88239 0.88953 0.89642 0.90137 0.90864 Beta virt. eigenvalues -- 0.91124 0.91602 0.92317 0.93225 0.94410 Beta virt. eigenvalues -- 0.94656 0.95487 0.95715 0.95975 0.97173 Beta virt. eigenvalues -- 0.97394 0.97957 0.99054 0.99454 1.00094 Beta virt. eigenvalues -- 1.00815 1.01517 1.02283 1.02347 1.03238 Beta virt. eigenvalues -- 1.04177 1.04677 1.05101 1.05640 1.06537 Beta virt. eigenvalues -- 1.06715 1.07405 1.07835 1.09161 1.09623 Beta virt. eigenvalues -- 1.10482 1.11282 1.11849 1.12353 1.12574 Beta virt. eigenvalues -- 1.14169 1.14539 1.15420 1.16193 1.17041 Beta virt. eigenvalues -- 1.17249 1.19001 1.19327 1.20094 1.20363 Beta virt. eigenvalues -- 1.21779 1.22413 1.22778 1.23408 1.24385 Beta virt. eigenvalues -- 1.25050 1.25684 1.27301 1.27579 1.27961 Beta virt. eigenvalues -- 1.29211 1.29333 1.30431 1.31933 1.32401 Beta virt. eigenvalues -- 1.33324 1.34623 1.35424 1.36603 1.37048 Beta virt. eigenvalues -- 1.37667 1.39136 1.40239 1.40573 1.41432 Beta virt. eigenvalues -- 1.42452 1.43345 1.43968 1.44642 1.45541 Beta virt. eigenvalues -- 1.46264 1.46942 1.47546 1.48644 1.49270 Beta virt. eigenvalues -- 1.50109 1.50137 1.51365 1.51852 1.52611 Beta virt. eigenvalues -- 1.52952 1.53475 1.53767 1.55189 1.56779 Beta virt. eigenvalues -- 1.56988 1.57548 1.58471 1.58705 1.59374 Beta virt. eigenvalues -- 1.60499 1.60817 1.60971 1.62090 1.63154 Beta virt. eigenvalues -- 1.63504 1.64312 1.66047 1.66326 1.67025 Beta virt. eigenvalues -- 1.67058 1.67949 1.68787 1.69107 1.70970 Beta virt. eigenvalues -- 1.71615 1.72962 1.73171 1.74392 1.74864 Beta virt. eigenvalues -- 1.75859 1.75937 1.77762 1.78399 1.79490 Beta virt. eigenvalues -- 1.80062 1.81117 1.81287 1.82637 1.83818 Beta virt. eigenvalues -- 1.84316 1.84794 1.85772 1.86471 1.87014 Beta virt. eigenvalues -- 1.88886 1.89908 1.90859 1.91299 1.92616 Beta virt. eigenvalues -- 1.94013 1.95759 1.95923 1.97748 1.98762 Beta virt. eigenvalues -- 2.00023 2.00701 2.02302 2.03496 2.04638 Beta virt. eigenvalues -- 2.05984 2.06984 2.07962 2.09025 2.09565 Beta virt. eigenvalues -- 2.10031 2.11382 2.11980 2.12500 2.12780 Beta virt. eigenvalues -- 2.13317 2.15475 2.15772 2.16192 2.16533 Beta virt. eigenvalues -- 2.18092 2.19425 2.20573 2.20857 2.22802 Beta virt. eigenvalues -- 2.23542 2.24752 2.25015 2.26694 2.27516 Beta virt. eigenvalues -- 2.28550 2.30433 2.30478 2.31661 2.33064 Beta virt. eigenvalues -- 2.33350 2.35607 2.37306 2.38013 2.40448 Beta virt. eigenvalues -- 2.41671 2.42886 2.44209 2.44820 2.46742 Beta virt. eigenvalues -- 2.47434 2.49254 2.50022 2.51411 2.53942 Beta virt. eigenvalues -- 2.55254 2.57629 2.58272 2.59093 2.60829 Beta virt. eigenvalues -- 2.61575 2.62539 2.65141 2.67369 2.70974 Beta virt. eigenvalues -- 2.72465 2.73421 2.74122 2.75570 2.78338 Beta virt. eigenvalues -- 2.80601 2.81973 2.82240 2.84413 2.86548 Beta virt. eigenvalues -- 2.88924 2.91450 2.91973 2.93625 2.94599 Beta virt. eigenvalues -- 2.97163 3.00844 3.02855 3.04663 3.06744 Beta virt. eigenvalues -- 3.07477 3.11227 3.12069 3.13391 3.16305 Beta virt. eigenvalues -- 3.17976 3.21168 3.22941 3.25098 3.25484 Beta virt. eigenvalues -- 3.26172 3.28374 3.29688 3.30854 3.33692 Beta virt. eigenvalues -- 3.35761 3.37588 3.38107 3.39702 3.40758 Beta virt. eigenvalues -- 3.42305 3.42938 3.44082 3.45351 3.46575 Beta virt. eigenvalues -- 3.47517 3.49390 3.49566 3.51052 3.52036 Beta virt. eigenvalues -- 3.53199 3.55463 3.56149 3.57036 3.58738 Beta virt. eigenvalues -- 3.59362 3.60501 3.61045 3.63706 3.65735 Beta virt. eigenvalues -- 3.66516 3.68468 3.69287 3.70743 3.71416 Beta virt. eigenvalues -- 3.71966 3.74137 3.74452 3.76118 3.76919 Beta virt. eigenvalues -- 3.77428 3.79207 3.80296 3.81825 3.82473 Beta virt. eigenvalues -- 3.84548 3.87002 3.88397 3.90201 3.92503 Beta virt. eigenvalues -- 3.94142 3.94427 3.95267 3.97661 3.99679 Beta virt. eigenvalues -- 4.00898 4.01658 4.02267 4.02445 4.03438 Beta virt. eigenvalues -- 4.04111 4.06504 4.06896 4.08050 4.09889 Beta virt. eigenvalues -- 4.10531 4.11050 4.13132 4.14493 4.15570 Beta virt. eigenvalues -- 4.16288 4.18668 4.19841 4.24036 4.24214 Beta virt. eigenvalues -- 4.25494 4.27177 4.28546 4.29449 4.31929 Beta virt. eigenvalues -- 4.33041 4.33372 4.35845 4.37009 4.38040 Beta virt. eigenvalues -- 4.39796 4.41926 4.44616 4.45367 4.46480 Beta virt. eigenvalues -- 4.47815 4.50082 4.50471 4.52257 4.53135 Beta virt. eigenvalues -- 4.54983 4.55905 4.57740 4.59421 4.60723 Beta virt. eigenvalues -- 4.60961 4.63290 4.63723 4.64388 4.66144 Beta virt. eigenvalues -- 4.67699 4.69840 4.73206 4.74761 4.75818 Beta virt. eigenvalues -- 4.77039 4.78961 4.82836 4.83863 4.85763 Beta virt. eigenvalues -- 4.88679 4.89770 4.91523 4.92541 4.93761 Beta virt. eigenvalues -- 4.95532 4.97195 4.98293 4.98833 5.01729 Beta virt. eigenvalues -- 5.02756 5.04608 5.06666 5.08220 5.09954 Beta virt. eigenvalues -- 5.10611 5.12120 5.13582 5.14384 5.15610 Beta virt. eigenvalues -- 5.17189 5.17838 5.19212 5.20403 5.21530 Beta virt. eigenvalues -- 5.22168 5.25340 5.26684 5.29163 5.33173 Beta virt. eigenvalues -- 5.35843 5.36946 5.39598 5.41255 5.41980 Beta virt. eigenvalues -- 5.44118 5.48840 5.50625 5.52190 5.54559 Beta virt. eigenvalues -- 5.54820 5.60692 5.62928 5.64399 5.66540 Beta virt. eigenvalues -- 5.70832 5.71780 5.75299 5.78232 5.84560 Beta virt. eigenvalues -- 5.85228 5.89764 5.91760 5.93202 5.95813 Beta virt. eigenvalues -- 5.96964 5.98223 6.00432 6.02761 6.08008 Beta virt. eigenvalues -- 6.08165 6.14846 6.22364 6.24384 6.27857 Beta virt. eigenvalues -- 6.28567 6.30930 6.31132 6.35590 6.41022 Beta virt. eigenvalues -- 6.42843 6.44897 6.47841 6.48862 6.52184 Beta virt. eigenvalues -- 6.52558 6.55838 6.57867 6.59539 6.62521 Beta virt. eigenvalues -- 6.63886 6.66291 6.68527 6.70887 6.73267 Beta virt. eigenvalues -- 6.75552 6.80673 6.82367 6.83497 6.84285 Beta virt. eigenvalues -- 6.87402 6.90651 6.93985 6.95712 6.99770 Beta virt. eigenvalues -- 7.00653 7.06104 7.10180 7.12339 7.18392 Beta virt. eigenvalues -- 7.19381 7.20414 7.22111 7.26112 7.30130 Beta virt. eigenvalues -- 7.31765 7.40600 7.46528 7.50856 7.53666 Beta virt. eigenvalues -- 7.68184 7.80085 7.85384 7.95203 8.13563 Beta virt. eigenvalues -- 8.29217 8.32885 13.28229 14.81765 14.96951 Beta virt. eigenvalues -- 15.44286 17.13502 17.27614 17.83081 17.99569 Beta virt. eigenvalues -- 18.72270 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.377817 0.377773 -0.030639 -0.008502 0.023832 0.019364 2 C 0.377773 6.299709 0.380471 0.484700 -0.388009 -0.250298 3 H -0.030639 0.380471 0.443494 -0.014371 -0.045299 -0.007376 4 H -0.008502 0.484700 -0.014371 0.395267 -0.078802 -0.057511 5 C 0.023832 -0.388009 -0.045299 -0.078802 6.267374 0.520108 6 H 0.019364 -0.250298 -0.007376 -0.057511 0.520108 0.738788 7 C 0.003843 0.140043 -0.048608 0.030784 -0.336240 -0.261603 8 H -0.020190 0.015131 0.004796 0.009186 -0.170833 -0.043177 9 C 0.003690 -0.077701 -0.017483 -0.009297 0.025790 0.030323 10 H -0.000951 -0.001163 -0.000706 0.001066 -0.060792 -0.008733 11 H 0.001730 -0.019025 0.000225 -0.003934 0.030564 0.013153 12 C 0.003875 0.008297 -0.001980 -0.002753 -0.056576 0.007000 13 H 0.000582 -0.002006 -0.000557 -0.000465 0.005843 0.001568 14 H 0.000010 -0.000729 -0.000270 -0.000044 0.006926 0.001247 15 H 0.000215 0.001323 0.000382 -0.000123 -0.003607 -0.000389 16 O -0.003919 0.121901 0.025299 0.003860 -0.174324 -0.048611 17 O -0.002431 0.004146 0.003839 -0.000121 -0.126461 0.054901 18 O 0.000514 0.017214 0.009939 -0.001708 0.066500 0.039664 19 O -0.003410 -0.005866 0.000754 0.000055 0.072994 -0.070182 20 H -0.000168 -0.000631 -0.000216 -0.000109 -0.016152 0.009209 7 8 9 10 11 12 1 H 0.003843 -0.020190 0.003690 -0.000951 0.001730 0.003875 2 C 0.140043 0.015131 -0.077701 -0.001163 -0.019025 0.008297 3 H -0.048608 0.004796 -0.017483 -0.000706 0.000225 -0.001980 4 H 0.030784 0.009186 -0.009297 0.001066 -0.003934 -0.002753 5 C -0.336240 -0.170833 0.025790 -0.060792 0.030564 -0.056576 6 H -0.261603 -0.043177 0.030323 -0.008733 0.013153 0.007000 7 C 5.976790 0.240114 -0.072430 -0.070936 0.020002 0.019682 8 H 0.240114 0.649308 -0.030736 0.031507 -0.021752 -0.012816 9 C -0.072430 -0.030736 5.816940 0.502908 0.316408 -0.067315 10 H -0.070936 0.031507 0.502908 0.584456 -0.103045 -0.023117 11 H 0.020002 -0.021752 0.316408 -0.103045 0.450244 -0.039105 12 C 0.019682 -0.012816 -0.067315 -0.023117 -0.039105 6.007336 13 H -0.006529 -0.012583 0.022105 -0.004937 0.003836 0.373531 14 H -0.016667 -0.005273 0.021339 -0.021732 0.012939 0.369077 15 H 0.006326 -0.001939 -0.044291 0.005320 -0.013312 0.432717 16 O 0.062569 0.000682 0.014981 -0.028760 0.023579 0.000971 17 O -0.016194 -0.000300 -0.004405 0.003622 -0.002687 -0.003984 18 O -0.190086 -0.072570 0.015485 -0.005986 -0.012062 0.010811 19 O -0.159467 0.083216 -0.011485 -0.002032 -0.002724 -0.005318 20 H 0.004263 0.020034 -0.000952 -0.000298 0.000687 0.003975 13 14 15 16 17 18 1 H 0.000582 0.000010 0.000215 -0.003919 -0.002431 0.000514 2 C -0.002006 -0.000729 0.001323 0.121901 0.004146 0.017214 3 H -0.000557 -0.000270 0.000382 0.025299 0.003839 0.009939 4 H -0.000465 -0.000044 -0.000123 0.003860 -0.000121 -0.001708 5 C 0.005843 0.006926 -0.003607 -0.174324 -0.126461 0.066500 6 H 0.001568 0.001247 -0.000389 -0.048611 0.054901 0.039664 7 C -0.006529 -0.016667 0.006326 0.062569 -0.016194 -0.190086 8 H -0.012583 -0.005273 -0.001939 0.000682 -0.000300 -0.072570 9 C 0.022105 0.021339 -0.044291 0.014981 -0.004405 0.015485 10 H -0.004937 -0.021732 0.005320 -0.028760 0.003622 -0.005986 11 H 0.003836 0.012939 -0.013312 0.023579 -0.002687 -0.012062 12 C 0.373531 0.369077 0.432717 0.000971 -0.003984 0.010811 13 H 0.356198 0.010403 0.000114 0.000805 -0.000185 -0.009279 14 H 0.010403 0.362296 -0.011450 0.001053 -0.000033 -0.013698 15 H 0.000114 -0.011450 0.372588 -0.000688 -0.000298 0.008624 16 O 0.000805 0.001053 -0.000688 8.521562 -0.288820 -0.005108 17 O -0.000185 -0.000033 -0.000298 -0.288820 8.799238 0.001863 18 O -0.009279 -0.013698 0.008624 -0.005108 0.001863 8.828018 19 O -0.000590 -0.002442 -0.000108 -0.000538 -0.002133 -0.125363 20 H -0.000170 0.000254 0.000041 0.000848 -0.000061 0.006493 19 20 1 H -0.003410 -0.000168 2 C -0.005866 -0.000631 3 H 0.000754 -0.000216 4 H 0.000055 -0.000109 5 C 0.072994 -0.016152 6 H -0.070182 0.009209 7 C -0.159467 0.004263 8 H 0.083216 0.020034 9 C -0.011485 -0.000952 10 H -0.002032 -0.000298 11 H -0.002724 0.000687 12 C -0.005318 0.003975 13 H -0.000590 -0.000170 14 H -0.002442 0.000254 15 H -0.000108 0.000041 16 O -0.000538 0.000848 17 O -0.002133 -0.000061 18 O -0.125363 0.006493 19 O 8.394136 0.133212 20 H 0.133212 0.684066 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.003366 0.009396 0.001864 0.002259 -0.006710 -0.003769 2 C 0.009396 -0.020491 -0.005274 -0.008377 0.024211 0.013026 3 H 0.001864 -0.005274 0.000286 -0.002583 0.002149 0.003353 4 H 0.002259 -0.008377 -0.002583 -0.001388 0.007380 -0.001693 5 C -0.006710 0.024211 0.002149 0.007380 0.042201 0.033077 6 H -0.003769 0.013026 0.003353 -0.001693 0.033077 0.042637 7 C 0.000812 -0.001369 -0.000838 0.001796 -0.072113 -0.045167 8 H 0.000539 -0.003712 -0.001004 0.000848 -0.024184 -0.011813 9 C -0.001036 0.009143 0.002243 0.000840 -0.014368 -0.007245 10 H -0.000052 0.002006 0.000235 0.000216 -0.005893 -0.001951 11 H -0.000287 0.000491 0.000748 -0.000174 0.005521 0.001747 12 C -0.000226 0.001998 0.000430 0.000170 -0.002195 -0.001096 13 H -0.000158 0.000555 0.000174 0.000099 0.001074 -0.000096 14 H 0.000007 0.000146 0.000010 0.000012 -0.000137 -0.000155 15 H 0.000016 -0.000072 -0.000024 -0.000022 -0.000296 0.000037 16 O 0.001010 -0.012479 0.002525 -0.009790 -0.007749 -0.019828 17 O 0.000224 0.000964 -0.003120 0.008283 0.000528 0.004423 18 O 0.000294 -0.002927 -0.000459 -0.000355 0.003785 0.004846 19 O 0.000142 -0.000580 -0.000125 0.000014 -0.005842 -0.002923 20 H -0.000049 0.000212 0.000034 0.000030 0.002215 0.000309 7 8 9 10 11 12 1 H 0.000812 0.000539 -0.001036 -0.000052 -0.000287 -0.000226 2 C -0.001369 -0.003712 0.009143 0.002006 0.000491 0.001998 3 H -0.000838 -0.001004 0.002243 0.000235 0.000748 0.000430 4 H 0.001796 0.000848 0.000840 0.000216 -0.000174 0.000170 5 C -0.072113 -0.024184 -0.014368 -0.005893 0.005521 -0.002195 6 H -0.045167 -0.011813 -0.007245 -0.001951 0.001747 -0.001096 7 C 0.065587 0.015408 0.013046 0.003858 0.000885 0.001072 8 H 0.015408 0.017905 0.004927 0.002042 -0.004488 0.001914 9 C 0.013046 0.004927 0.003319 -0.003191 -0.008326 -0.001234 10 H 0.003858 0.002042 -0.003191 0.002181 -0.006011 0.003643 11 H 0.000885 -0.004488 -0.008326 -0.006011 0.014887 -0.004915 12 C 0.001072 0.001914 -0.001234 0.003643 -0.004915 0.000575 13 H -0.000177 -0.001093 -0.000098 -0.001213 0.003030 -0.003745 14 H 0.001202 0.000320 -0.001376 0.000116 -0.000267 0.000053 15 H -0.001335 0.000025 0.000111 0.001185 -0.001677 0.002432 16 O 0.031700 0.003016 0.002234 0.000089 0.000165 -0.000038 17 O -0.006180 0.000055 -0.001290 0.000357 -0.000478 -0.000196 18 O -0.005905 -0.002073 0.002533 0.000639 0.000139 0.000825 19 O 0.004074 0.002481 0.000873 0.000455 -0.000343 0.000401 20 H -0.000964 -0.000958 -0.000433 -0.000105 0.000016 -0.000168 13 14 15 16 17 18 1 H -0.000158 0.000007 0.000016 0.001010 0.000224 0.000294 2 C 0.000555 0.000146 -0.000072 -0.012479 0.000964 -0.002927 3 H 0.000174 0.000010 -0.000024 0.002525 -0.003120 -0.000459 4 H 0.000099 0.000012 -0.000022 -0.009790 0.008283 -0.000355 5 C 0.001074 -0.000137 -0.000296 -0.007749 0.000528 0.003785 6 H -0.000096 -0.000155 0.000037 -0.019828 0.004423 0.004846 7 C -0.000177 0.001202 -0.001335 0.031700 -0.006180 -0.005905 8 H -0.001093 0.000320 0.000025 0.003016 0.000055 -0.002073 9 C -0.000098 -0.001376 0.000111 0.002234 -0.001290 0.002533 10 H -0.001213 0.000116 0.001185 0.000089 0.000357 0.000639 11 H 0.003030 -0.000267 -0.001677 0.000165 -0.000478 0.000139 12 C -0.003745 0.000053 0.002432 -0.000038 -0.000196 0.000825 13 H 0.003555 -0.000500 -0.001430 -0.000171 -0.000030 0.000092 14 H -0.000500 -0.000020 0.000508 0.000002 -0.000016 0.000101 15 H -0.001430 0.000508 0.000658 0.000012 -0.000002 0.000017 16 O -0.000171 0.000002 0.000012 0.443251 -0.154827 -0.000151 17 O -0.000030 -0.000016 -0.000002 -0.154827 0.868457 0.000636 18 O 0.000092 0.000101 0.000017 -0.000151 0.000636 -0.000660 19 O -0.000103 0.000101 0.000010 0.002078 -0.000761 -0.001156 20 H -0.000002 -0.000045 0.000004 -0.000413 0.000041 0.000707 19 20 1 H 0.000142 -0.000049 2 C -0.000580 0.000212 3 H -0.000125 0.000034 4 H 0.000014 0.000030 5 C -0.005842 0.002215 6 H -0.002923 0.000309 7 C 0.004074 -0.000964 8 H 0.002481 -0.000958 9 C 0.000873 -0.000433 10 H 0.000455 -0.000105 11 H -0.000343 0.000016 12 C 0.000401 -0.000168 13 H -0.000103 -0.000002 14 H 0.000101 -0.000045 15 H 0.000010 0.000004 16 O 0.002078 -0.000413 17 O -0.000761 0.000041 18 O -0.001156 0.000707 19 O 0.001640 -0.000810 20 H -0.000810 0.000601 Mulliken charges and spin densities: 1 2 1 H 0.256965 0.000911 2 C -1.105281 0.006867 3 H 0.298305 0.000623 4 H 0.252823 -0.002436 5 C 0.437162 -0.017345 6 H 0.312553 0.007718 7 C 0.674343 0.005393 8 H 0.338195 0.000156 9 C -0.433873 0.000673 10 H 0.204310 -0.001392 11 H 0.344279 0.000663 12 C -1.024308 -0.000298 13 H 0.262314 -0.000236 14 H 0.286794 0.000063 15 H 0.248557 0.000159 16 O -0.227344 0.280636 17 O -0.419495 0.717069 18 O -0.569265 0.000929 19 O -0.292709 -0.000375 20 H 0.155673 0.000222 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.297188 0.005965 5 C 0.749715 -0.009627 7 C 1.012538 0.005549 9 C 0.114717 -0.000056 12 C -0.226643 -0.000312 16 O -0.227344 0.280636 17 O -0.419495 0.717069 18 O -0.569265 0.000929 19 O -0.137035 -0.000153 Electronic spatial extent (au): = 1424.2999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9136 Y= -0.6409 Z= 2.8062 Tot= 4.0956 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.9650 YY= -51.2875 ZZ= -55.6293 XY= 3.0334 XZ= -3.6648 YZ= 0.7015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3377 YY= 3.3398 ZZ= -1.0020 XY= 3.0334 XZ= -3.6648 YZ= 0.7015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.7713 YYY= 22.5612 ZZZ= -2.4968 XYY= 11.6343 XXY= 12.9719 XXZ= 9.5415 XZZ= 1.0214 YZZ= 3.1332 YYZ= -0.0423 XYZ= 4.3554 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1034.6670 YYYY= -455.8465 ZZZZ= -277.3289 XXXY= 39.9338 XXXZ= -13.0112 YYYX= 59.9826 YYYZ= 12.1762 ZZZX= 7.2566 ZZZY= 3.1117 XXYY= -215.3349 XXZZ= -220.8858 YYZZ= -134.0189 XXYZ= 3.9900 YYXZ= 7.6254 ZZXY= 2.1371 N-N= 4.982682872573D+02 E-N=-2.163317512439D+03 KE= 4.946825658113D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00005 -0.23515 -0.08391 -0.07844 2 C(13) 0.00558 6.27041 2.23744 2.09158 3 H(1) -0.00020 -0.90644 -0.32344 -0.30236 4 H(1) -0.00030 -1.36018 -0.48534 -0.45371 5 C(13) -0.00982 -11.03674 -3.93818 -3.68146 6 H(1) 0.00253 11.30716 4.03468 3.77166 7 C(13) 0.00099 1.10906 0.39574 0.36994 8 H(1) -0.00029 -1.28518 -0.45858 -0.42869 9 C(13) -0.00035 -0.39199 -0.13987 -0.13075 10 H(1) -0.00001 -0.03542 -0.01264 -0.01181 11 H(1) 0.00011 0.50268 0.17937 0.16768 12 C(13) 0.00009 0.10549 0.03764 0.03519 13 H(1) -0.00001 -0.04152 -0.01482 -0.01385 14 H(1) 0.00001 0.03793 0.01353 0.01265 15 H(1) 0.00000 -0.01122 -0.00401 -0.00374 16 O(17) 0.03986 -24.16270 -8.62185 -8.05981 17 O(17) 0.03834 -23.24400 -8.29404 -7.75336 18 O(17) 0.00024 -0.14802 -0.05282 -0.04937 19 O(17) 0.00079 -0.47634 -0.16997 -0.15889 20 H(1) 0.00004 0.17453 0.06228 0.05822 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002124 -0.003242 0.005367 2 Atom -0.004862 -0.009784 0.014646 3 Atom -0.003858 0.001083 0.002775 4 Atom -0.005091 -0.006861 0.011952 5 Atom 0.000749 -0.010528 0.009780 6 Atom -0.003527 -0.002810 0.006337 7 Atom 0.007255 -0.005129 -0.002125 8 Atom 0.002059 -0.002208 0.000148 9 Atom 0.005578 -0.002268 -0.003310 10 Atom 0.006826 -0.002804 -0.004022 11 Atom 0.002903 -0.000428 -0.002475 12 Atom 0.002129 -0.001007 -0.001122 13 Atom 0.001282 -0.000718 -0.000564 14 Atom 0.001822 -0.000898 -0.000925 15 Atom 0.001288 -0.000481 -0.000807 16 Atom -0.596371 0.994492 -0.398121 17 Atom -1.087324 1.862079 -0.774755 18 Atom 0.004448 -0.002335 -0.002113 19 Atom 0.001207 0.000149 -0.001356 20 Atom 0.000877 0.000037 -0.000914 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000381 0.002589 -0.000261 2 Atom 0.005948 -0.008747 -0.012795 3 Atom -0.002369 0.002729 -0.005973 4 Atom -0.000156 -0.000820 -0.005586 5 Atom 0.002126 0.010469 0.002442 6 Atom 0.005651 0.008636 0.011586 7 Atom 0.000525 0.006089 0.000455 8 Atom 0.000532 0.003342 0.000347 9 Atom -0.002391 0.001401 -0.000867 10 Atom -0.003820 -0.002215 0.000610 11 Atom -0.004042 0.002062 -0.001480 12 Atom -0.000710 0.000394 -0.000124 13 Atom -0.000466 0.000746 -0.000178 14 Atom -0.000133 0.000148 -0.000021 15 Atom -0.000808 0.000072 -0.000035 16 Atom 0.679290 -0.274661 -0.804103 17 Atom 1.240712 -0.582611 -1.569467 18 Atom 0.002937 0.003316 0.000270 19 Atom 0.003028 0.001720 0.001513 20 Atom 0.001535 0.000702 0.000551 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0036 -1.897 -0.677 -0.633 -0.5478 0.8164 0.1828 1 H(1) Bbb -0.0026 -1.398 -0.499 -0.466 0.7821 0.5773 -0.2347 Bcc 0.0062 3.295 1.176 1.099 0.2971 -0.0144 0.9547 Baa -0.0158 -2.117 -0.756 -0.706 -0.2476 0.9165 0.3143 2 C(13) Bbb -0.0081 -1.088 -0.388 -0.363 0.9070 0.1052 0.4078 Bcc 0.0239 3.205 1.144 1.069 -0.3407 -0.3860 0.8573 Baa -0.0049 -2.601 -0.928 -0.868 0.9626 0.1773 -0.2049 3 H(1) Bbb -0.0041 -2.190 -0.781 -0.730 0.0005 0.7551 0.6556 Bcc 0.0090 4.791 1.709 1.598 0.2710 -0.6311 0.7268 Baa -0.0084 -4.501 -1.606 -1.501 0.1100 0.9575 0.2668 4 H(1) Bbb -0.0051 -2.711 -0.967 -0.904 0.9931 -0.1167 0.0095 Bcc 0.0135 7.211 2.573 2.405 -0.0403 -0.2639 0.9637 Baa -0.0109 -1.468 -0.524 -0.490 -0.1379 0.9893 -0.0469 5 C(13) Bbb -0.0061 -0.818 -0.292 -0.273 0.8253 0.0886 -0.5578 Bcc 0.0170 2.286 0.816 0.763 0.5476 0.1156 0.8287 Baa -0.0107 -5.711 -2.038 -1.905 0.0637 0.8100 -0.5830 6 H(1) Bbb -0.0083 -4.403 -1.571 -1.469 0.9066 -0.2912 -0.3055 Bcc 0.0190 10.114 3.609 3.374 0.4172 0.5090 0.7529 Baa -0.0053 -0.713 -0.255 -0.238 0.2664 0.7428 -0.6142 7 C(13) Bbb -0.0050 -0.666 -0.238 -0.222 -0.3547 0.6680 0.6541 Bcc 0.0103 1.379 0.492 0.460 0.8962 0.0436 0.4415 Baa -0.0024 -1.274 -0.454 -0.425 -0.5915 0.3339 0.7339 8 H(1) Bbb -0.0023 -1.201 -0.429 -0.401 0.1324 0.9381 -0.3201 Bcc 0.0046 2.475 0.883 0.825 0.7954 0.0922 0.5991 Baa -0.0038 -0.510 -0.182 -0.170 -0.0075 0.4835 0.8753 9 C(13) Bbb -0.0027 -0.363 -0.130 -0.121 0.3172 0.8313 -0.4564 Bcc 0.0065 0.873 0.311 0.291 0.9483 -0.2742 0.1596 Baa -0.0045 -2.402 -0.857 -0.801 0.2811 0.3060 0.9096 10 H(1) Bbb -0.0041 -2.174 -0.776 -0.725 0.2379 0.8960 -0.3749 Bcc 0.0086 4.575 1.633 1.526 0.9297 -0.3217 -0.1791 Baa -0.0033 -1.738 -0.620 -0.580 0.1128 0.5824 0.8050 11 H(1) Bbb -0.0031 -1.645 -0.587 -0.549 0.5931 0.6106 -0.5248 Bcc 0.0063 3.382 1.207 1.128 0.7972 -0.5366 0.2766 Baa -0.0012 -0.162 -0.058 -0.054 0.0509 0.6564 0.7527 12 C(13) Bbb -0.0011 -0.151 -0.054 -0.050 0.2364 0.7243 -0.6477 Bcc 0.0023 0.313 0.112 0.104 0.9703 -0.2109 0.1183 Baa -0.0008 -0.447 -0.159 -0.149 -0.1300 0.6316 0.7643 13 H(1) Bbb -0.0008 -0.434 -0.155 -0.145 0.3642 0.7474 -0.5556 Bcc 0.0017 0.881 0.314 0.294 0.9222 -0.2062 0.3272 Baa -0.0009 -0.501 -0.179 -0.167 -0.0315 0.3770 0.9257 14 H(1) Bbb -0.0009 -0.480 -0.171 -0.160 0.0657 0.9249 -0.3745 Bcc 0.0018 0.980 0.350 0.327 0.9973 -0.0490 0.0539 Baa -0.0008 -0.433 -0.155 -0.145 0.0933 0.3259 0.9408 15 H(1) Bbb -0.0008 -0.423 -0.151 -0.141 0.3509 0.8735 -0.3374 Bcc 0.0016 0.856 0.305 0.285 0.9317 -0.3616 0.0329 Baa -0.8509 61.568 21.969 20.537 0.8930 -0.4098 -0.1861 16 O(17) Bbb -0.7544 54.589 19.479 18.209 0.3210 0.2899 0.9016 Bcc 1.6053 -116.158 -41.448 -38.746 0.3155 0.8649 -0.3904 Baa -1.5421 111.584 39.816 37.221 0.9438 -0.2387 0.2285 17 O(17) Bbb -1.5057 108.949 38.876 36.342 -0.1008 0.4505 0.8870 Bcc 3.0478 -220.534 -78.692 -73.562 0.3146 0.8603 -0.4012 Baa -0.0042 0.305 0.109 0.102 -0.4550 0.6202 0.6390 18 O(17) Bbb -0.0025 0.181 0.065 0.060 0.0219 0.7252 -0.6882 Bcc 0.0067 -0.486 -0.173 -0.162 0.8902 0.2992 0.3435 Baa -0.0024 0.174 0.062 0.058 -0.5497 0.7976 -0.2484 19 O(17) Bbb -0.0022 0.161 0.057 0.054 -0.4348 -0.0192 0.9003 Bcc 0.0046 -0.335 -0.120 -0.112 0.7133 0.6029 0.3574 Baa -0.0012 -0.622 -0.222 -0.208 0.0029 -0.4193 0.9078 20 H(1) Bbb -0.0011 -0.603 -0.215 -0.201 -0.6436 0.6941 0.3227 Bcc 0.0023 1.225 0.437 0.409 0.7654 0.5852 0.2678 --------------------------------------------------------------------------------- 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 -0.000897106 -0.000855247 -0.003901585 2 6 0.000928613 0.000793138 -0.000460455 3 1 -0.000674101 0.003675999 0.000019028 4 1 0.003853370 0.000209061 -0.000343138 5 6 -0.002236396 -0.002966668 -0.004752725 6 1 0.001352741 -0.002834850 -0.000106865 7 6 0.001630149 0.003607180 -0.003048901 8 1 -0.001463216 -0.000721042 -0.002758211 9 6 -0.000604797 0.000635566 0.001177529 10 1 0.000908848 0.000323188 0.003645538 11 1 0.001578426 0.003266558 -0.001215144 12 6 -0.000700401 0.000092840 0.000178459 13 1 -0.001618724 0.000384200 -0.003817879 14 1 -0.002242303 -0.002829815 0.001519809 15 1 -0.001799108 0.003429943 0.001845460 16 8 -0.015065820 0.007332719 0.004275420 17 8 0.020011278 -0.005617335 0.003967941 18 8 -0.006153068 0.007005857 0.012584584 19 8 0.013667027 -0.009451431 -0.009003907 20 1 -0.010475410 -0.005479859 0.000195044 ------------------------------------------------------------------- Cartesian Forces: Max 0.020011278 RMS 0.005323947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021107745 RMS 0.003903567 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 --- 0.00289 0.00298 0.00327 0.00449 0.00474 Eigenvalues --- 0.00726 0.01259 0.03426 0.03932 0.03935 Eigenvalues --- 0.04749 0.04773 0.04788 0.05434 0.05544 Eigenvalues --- 0.05545 0.05801 0.07722 0.07728 0.08424 Eigenvalues --- 0.12271 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17026 0.17120 Eigenvalues --- 0.19497 0.19685 0.21914 0.25000 0.25000 Eigenvalues --- 0.28868 0.28931 0.29133 0.29988 0.33718 Eigenvalues --- 0.33941 0.34040 0.34121 0.34141 0.34187 Eigenvalues --- 0.34213 0.34270 0.34378 0.34535 0.35379 Eigenvalues --- 0.36705 0.40605 0.52569 0.61360 RFO step: Lambda=-3.64652016D-03 EMin= 2.88596759D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03263836 RMS(Int)= 0.00067847 Iteration 2 RMS(Cart)= 0.00066994 RMS(Int)= 0.00000856 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07126 -0.00406 0.00000 -0.01176 -0.01176 2.05950 R2 2.06973 -0.00367 0.00000 -0.01063 -0.01063 2.05910 R3 2.06697 -0.00384 0.00000 -0.01106 -0.01106 2.05591 R4 2.87988 -0.00680 0.00000 -0.02239 -0.02239 2.85748 R5 2.06437 -0.00310 0.00000 -0.00888 -0.00888 2.05549 R6 2.90278 -0.00735 0.00000 -0.02514 -0.02514 2.87764 R7 2.78364 -0.00960 0.00000 -0.02686 -0.02686 2.75677 R8 2.07809 -0.00315 0.00000 -0.00925 -0.00925 2.06884 R9 2.90146 -0.00752 0.00000 -0.02565 -0.02565 2.87581 R10 2.70739 -0.00918 0.00000 -0.02240 -0.02240 2.68499 R11 2.07016 -0.00375 0.00000 -0.01084 -0.01084 2.05931 R12 2.07263 -0.00382 0.00000 -0.01109 -0.01109 2.06154 R13 2.89726 -0.00641 0.00000 -0.02173 -0.02173 2.87553 R14 2.07430 -0.00413 0.00000 -0.01202 -0.01202 2.06227 R15 2.06877 -0.00388 0.00000 -0.01121 -0.01121 2.05756 R16 2.07093 -0.00428 0.00000 -0.01239 -0.01239 2.05853 R17 2.49880 -0.02111 0.00000 -0.03420 -0.03420 2.46460 R18 2.76293 -0.01760 0.00000 -0.04749 -0.04749 2.71544 R19 1.84058 -0.01181 0.00000 -0.02232 -0.02232 1.81827 A1 1.89482 0.00059 0.00000 0.00287 0.00286 1.89768 A2 1.88930 0.00056 0.00000 0.00413 0.00413 1.89343 A3 1.91744 -0.00052 0.00000 -0.00322 -0.00323 1.91421 A4 1.89438 0.00063 0.00000 0.00391 0.00391 1.89829 A5 1.95299 -0.00077 0.00000 -0.00505 -0.00506 1.94793 A6 1.91365 -0.00043 0.00000 -0.00222 -0.00222 1.91143 A7 1.93189 0.00043 0.00000 0.00346 0.00345 1.93534 A8 1.99790 -0.00132 0.00000 -0.00940 -0.00941 1.98849 A9 1.90898 0.00033 0.00000 -0.00016 -0.00020 1.90878 A10 1.90623 0.00035 0.00000 0.00180 0.00180 1.90803 A11 1.84656 0.00006 0.00000 0.00665 0.00665 1.85320 A12 1.86508 0.00024 0.00000 -0.00126 -0.00128 1.86380 A13 1.87245 0.00025 0.00000 -0.00024 -0.00028 1.87218 A14 2.01204 -0.00147 0.00000 -0.00960 -0.00961 2.00243 A15 1.93457 0.00061 0.00000 0.00329 0.00328 1.93785 A16 1.91933 0.00032 0.00000 -0.00055 -0.00057 1.91875 A17 1.88651 0.00003 0.00000 0.00697 0.00697 1.89347 A18 1.83606 0.00034 0.00000 0.00120 0.00120 1.83727 A19 1.89694 0.00030 0.00000 -0.00098 -0.00099 1.89595 A20 1.88444 0.00040 0.00000 0.00067 0.00068 1.88512 A21 1.97715 -0.00167 0.00000 -0.00888 -0.00889 1.96826 A22 1.85684 -0.00011 0.00000 0.00411 0.00410 1.86095 A23 1.92806 0.00061 0.00000 0.00265 0.00263 1.93068 A24 1.91603 0.00055 0.00000 0.00316 0.00315 1.91918 A25 1.94303 -0.00063 0.00000 -0.00415 -0.00416 1.93887 A26 1.94268 -0.00056 0.00000 -0.00374 -0.00374 1.93893 A27 1.92844 -0.00019 0.00000 -0.00057 -0.00057 1.92787 A28 1.88570 0.00051 0.00000 0.00196 0.00194 1.88765 A29 1.87917 0.00050 0.00000 0.00365 0.00365 1.88282 A30 1.88237 0.00046 0.00000 0.00337 0.00337 1.88574 A31 1.95093 -0.00367 0.00000 -0.01447 -0.01447 1.93646 A32 1.87207 -0.00218 0.00000 -0.00858 -0.00858 1.86349 A33 1.73876 -0.00057 0.00000 -0.00350 -0.00350 1.73526 D1 -1.05726 0.00015 0.00000 0.00179 0.00180 -1.05547 D2 1.10608 -0.00003 0.00000 -0.00019 -0.00019 1.10589 D3 -3.08515 -0.00037 0.00000 -0.00819 -0.00818 -3.09333 D4 3.11990 0.00027 0.00000 0.00368 0.00369 3.12358 D5 -0.99994 0.00008 0.00000 0.00170 0.00170 -0.99825 D6 1.09201 -0.00025 0.00000 -0.00630 -0.00630 1.08571 D7 1.01699 0.00026 0.00000 0.00354 0.00355 1.02054 D8 -3.10285 0.00007 0.00000 0.00156 0.00156 -3.10129 D9 -1.01089 -0.00026 0.00000 -0.00644 -0.00644 -1.01733 D10 -0.82567 0.00020 0.00000 -0.00605 -0.00605 -0.83172 D11 1.31855 -0.00019 0.00000 -0.01343 -0.01342 1.30513 D12 -2.88170 -0.00032 0.00000 -0.01612 -0.01611 -2.89781 D13 1.35131 0.00008 0.00000 -0.00699 -0.00700 1.34431 D14 -2.78766 -0.00031 0.00000 -0.01437 -0.01437 -2.80202 D15 -0.70471 -0.00044 0.00000 -0.01706 -0.01706 -0.72177 D16 -2.94196 0.00044 0.00000 0.00098 0.00097 -2.94098 D17 -0.79774 0.00005 0.00000 -0.00639 -0.00640 -0.80413 D18 1.28521 -0.00008 0.00000 -0.00908 -0.00909 1.27612 D19 1.33047 0.00049 0.00000 -0.00888 -0.00887 1.32159 D20 -0.75097 -0.00023 0.00000 -0.01662 -0.01662 -0.76759 D21 -2.78097 -0.00077 0.00000 -0.02127 -0.02127 -2.80224 D22 1.19465 0.00033 0.00000 0.00663 0.00662 1.20127 D23 -0.81273 0.00009 0.00000 0.00195 0.00195 -0.81077 D24 -2.93845 0.00019 0.00000 0.00323 0.00323 -2.93522 D25 -2.96947 -0.00014 0.00000 -0.00097 -0.00097 -2.97045 D26 1.30634 -0.00038 0.00000 -0.00565 -0.00564 1.30070 D27 -0.81938 -0.00028 0.00000 -0.00437 -0.00437 -0.82375 D28 -0.94191 0.00022 0.00000 0.00755 0.00754 -0.93437 D29 -2.94929 -0.00002 0.00000 0.00287 0.00287 -2.94641 D30 1.20817 0.00008 0.00000 0.00415 0.00415 1.21232 D31 1.17275 0.00073 0.00000 0.01082 0.01083 1.18359 D32 -0.87468 0.00006 0.00000 0.00510 0.00510 -0.86958 D33 -2.92464 -0.00049 0.00000 0.00181 0.00180 -2.92284 D34 1.04118 -0.00004 0.00000 0.00006 0.00007 1.04125 D35 -1.06384 0.00013 0.00000 0.00297 0.00297 -1.06087 D36 3.12837 0.00005 0.00000 0.00156 0.00156 3.12993 D37 -3.10916 -0.00038 0.00000 -0.00557 -0.00557 -3.11473 D38 1.06901 -0.00021 0.00000 -0.00266 -0.00267 1.06633 D39 -1.02197 -0.00030 0.00000 -0.00408 -0.00408 -1.02605 D40 -1.06677 0.00018 0.00000 0.00293 0.00294 -1.06382 D41 3.11140 0.00035 0.00000 0.00584 0.00584 3.11724 D42 1.02042 0.00027 0.00000 0.00443 0.00443 1.02486 D43 2.22600 -0.00074 0.00000 -0.08840 -0.08840 2.13760 Item Value Threshold Converged? Maximum Force 0.021108 0.000450 NO RMS Force 0.003904 0.000300 NO Maximum Displacement 0.149962 0.001800 NO RMS Displacement 0.032611 0.001200 NO Predicted change in Energy=-1.859469D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.128149 -0.562567 2.475054 2 6 0 -1.473236 -0.884177 1.492593 3 1 0 -1.142840 -1.908698 1.323812 4 1 0 -2.560909 -0.861416 1.484539 5 6 0 -0.940458 0.054361 0.433452 6 1 0 -1.291863 1.069729 0.602782 7 6 0 0.578057 0.059122 0.319609 8 1 0 0.979697 0.151103 1.333896 9 6 0 1.169132 -1.165601 -0.363470 10 1 0 0.896322 -1.141549 -1.418237 11 1 0 0.694251 -2.050978 0.061622 12 6 0 2.679421 -1.258335 -0.202560 13 1 0 2.959626 -1.310225 0.850886 14 1 0 3.174202 -0.394228 -0.643043 15 1 0 3.060548 -2.152467 -0.694401 16 8 0 -1.459515 -0.343292 -0.870623 17 8 0 -2.708263 0.009055 -1.002712 18 8 0 1.028530 1.168265 -0.445670 19 8 0 0.745624 2.346841 0.326179 20 1 0 1.633759 2.711868 0.387611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089838 0.000000 3 H 1.771340 1.089629 0.000000 4 H 1.767267 1.087941 1.770184 0.000000 5 C 2.141020 1.512114 2.165018 2.137591 0.000000 6 H 2.489296 2.154626 3.068081 2.473317 1.087718 7 C 2.818436 2.544309 2.800398 3.472400 1.522783 8 H 2.500916 2.667184 2.957710 3.685618 2.123006 9 C 3.701131 3.241339 2.957081 4.173832 2.563935 10 H 4.426220 3.762177 3.502218 4.522945 2.869271 11 H 3.370633 2.847297 2.233444 3.746440 2.691279 12 C 4.706517 4.500900 4.166829 5.519502 3.902718 13 H 4.461706 4.499285 4.172776 5.574877 4.152950 14 H 5.316117 5.138061 4.979859 6.134849 4.276739 15 H 5.488024 5.191020 4.669162 6.165660 4.706398 16 O 3.369190 2.424363 2.714097 2.651095 1.458821 17 O 3.862430 2.923988 3.397210 2.639290 2.278104 18 O 4.022148 3.772031 4.160964 4.552954 2.427046 19 O 4.073493 4.089418 4.761426 4.750565 2.847778 20 H 4.765237 4.879134 5.471344 5.618439 3.700140 6 7 8 9 10 6 H 0.000000 7 C 2.144321 0.000000 8 H 2.557027 1.094785 0.000000 9 C 3.462202 1.521813 2.156537 0.000000 10 H 3.709775 2.136121 3.041733 1.089741 0.000000 11 H 3.738491 2.128986 2.559164 1.090920 1.748678 12 C 4.673282 2.534578 2.690033 1.521666 2.161239 13 H 4.878616 2.798077 2.507767 2.168282 3.071578 14 H 4.862200 2.805743 3.003586 2.166445 2.519554 15 H 5.568547 3.475932 3.708148 2.158906 2.495950 16 O 2.048331 2.393802 3.324769 2.800568 2.546972 17 O 2.389316 3.542730 4.368177 4.101541 3.806519 18 O 2.548174 1.420837 2.050332 2.339542 2.509703 19 O 2.420512 2.293857 2.427251 3.604473 3.903147 20 H 3.361872 2.855905 2.807271 3.976779 4.318996 11 12 13 14 15 11 H 0.000000 12 C 2.153828 0.000000 13 H 2.510692 1.091308 0.000000 14 H 3.064561 1.088814 1.765479 0.000000 15 H 2.486208 1.089328 1.762801 1.762657 0.000000 16 O 2.902409 4.291201 4.840181 4.639582 4.871872 17 O 4.117480 5.592286 6.107478 5.907232 6.168177 18 O 3.276067 2.944985 3.398985 2.661625 3.901054 19 O 4.406068 4.125098 4.307116 3.788250 5.161804 20 H 4.865557 4.147798 4.260256 3.617049 5.183458 16 17 18 19 20 16 O 0.000000 17 O 1.304211 0.000000 18 O 2.942068 3.951922 0.000000 19 O 3.678558 4.377274 1.436951 0.000000 20 H 4.526092 5.300128 1.855632 0.962187 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.135179 -0.573482 2.471448 2 6 0 -1.482808 -0.883594 1.486191 3 1 0 -1.160440 -1.909117 1.308226 4 1 0 -2.570271 -0.852259 1.478460 5 6 0 -0.942751 0.060178 0.435419 6 1 0 -1.286201 1.076709 0.613854 7 6 0 0.575750 0.054085 0.321457 8 1 0 0.978137 0.133856 1.336481 9 6 0 1.157204 -1.169069 -0.372603 10 1 0 0.884549 -1.133461 -1.427083 11 1 0 0.675433 -2.054469 0.044613 12 6 0 2.666729 -1.275042 -0.212693 13 1 0 2.946561 -1.338531 0.840215 14 1 0 3.168233 -0.410927 -0.645493 15 1 0 3.040833 -2.167695 -0.712546 16 8 0 -1.464954 -0.321737 -0.872099 17 8 0 -2.710914 0.041528 -1.000898 18 8 0 1.034850 1.166466 -0.433931 19 8 0 0.761198 2.340273 0.348449 20 1 0 1.652162 2.697783 0.413043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9263661 1.1333120 0.9249184 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 503.7243328357 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 = 503.7126260758 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.23D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p18.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002381 -0.001104 0.003495 Ang= -0.50 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) = -497.861569039 A.U. after 17 cycles NFock= 17 Conv=0.37D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000133077 -0.000176665 0.000053289 2 6 -0.000327699 0.000184809 0.000883548 3 1 -0.000178991 0.000058961 0.000142197 4 1 0.000022853 -0.000194326 0.000269740 5 6 0.000506123 -0.001791302 -0.002605962 6 1 -0.000128481 0.000055830 0.000118431 7 6 0.001516535 0.000267131 -0.002268246 8 1 0.000295517 0.000014810 0.000202072 9 6 -0.000272466 -0.000951241 0.000895452 10 1 0.000006270 -0.000113819 -0.000025696 11 1 0.000403272 -0.000169924 -0.000464015 12 6 0.000260964 -0.000593406 -0.000312944 13 1 0.000074514 -0.000031643 0.000011358 14 1 0.000121366 -0.000035552 -0.000006549 15 1 0.000413031 0.000135582 0.000088818 16 8 -0.005008090 0.003352373 0.002310250 17 8 0.003138550 -0.001793919 -0.001311827 18 8 -0.003636711 0.002691816 0.005223215 19 8 0.004063687 -0.002412338 -0.004523752 20 1 -0.001137166 0.001502825 0.001320620 ------------------------------------------------------------------- Cartesian Forces: Max 0.005223215 RMS 0.001704439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005743482 RMS 0.001063410 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.85D-03 DEPred=-1.86D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 5.0454D-01 4.2305D-01 Trust test= 9.97D-01 RLast= 1.41D-01 DXMaxT set to 4.23D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00289 0.00298 0.00327 0.00449 0.00473 Eigenvalues --- 0.00724 0.01259 0.03479 0.03982 0.04002 Eigenvalues --- 0.04776 0.04794 0.04901 0.05476 0.05560 Eigenvalues --- 0.05591 0.05829 0.07636 0.07648 0.08342 Eigenvalues --- 0.12199 0.15690 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16130 0.16890 0.17024 Eigenvalues --- 0.19392 0.19707 0.21911 0.23886 0.25052 Eigenvalues --- 0.28889 0.29043 0.29664 0.31059 0.33721 Eigenvalues --- 0.33961 0.34055 0.34129 0.34165 0.34199 Eigenvalues --- 0.34248 0.34344 0.34496 0.34693 0.35651 Eigenvalues --- 0.37062 0.41375 0.52606 0.58676 RFO step: Lambda=-5.01388992D-04 EMin= 2.88914707D-03 Quartic linear search produced a step of -0.00021. Iteration 1 RMS(Cart)= 0.01254153 RMS(Int)= 0.00045711 Iteration 2 RMS(Cart)= 0.00047296 RMS(Int)= 0.00000885 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05950 -0.00005 0.00000 -0.00170 -0.00170 2.05780 R2 2.05910 -0.00013 0.00000 -0.00179 -0.00179 2.05731 R3 2.05591 -0.00003 0.00000 -0.00155 -0.00155 2.05437 R4 2.85748 0.00124 0.00000 0.00115 0.00116 2.85864 R5 2.05549 0.00011 0.00000 -0.00085 -0.00085 2.05464 R6 2.87764 0.00209 0.00001 0.00390 0.00391 2.88155 R7 2.75677 -0.00065 0.00001 -0.00540 -0.00539 2.75138 R8 2.06884 0.00030 0.00000 -0.00035 -0.00034 2.06850 R9 2.87581 0.00173 0.00001 0.00255 0.00255 2.87836 R10 2.68499 0.00008 0.00000 -0.00278 -0.00278 2.68221 R11 2.05931 0.00002 0.00000 -0.00138 -0.00137 2.05794 R12 2.06154 -0.00022 0.00000 -0.00211 -0.00211 2.05943 R13 2.87553 0.00087 0.00000 0.00010 0.00011 2.87564 R14 2.06227 0.00003 0.00000 -0.00150 -0.00150 2.06078 R15 2.05756 0.00003 0.00000 -0.00140 -0.00140 2.05616 R16 2.05853 -0.00001 0.00000 -0.00166 -0.00166 2.05687 R17 2.46460 -0.00336 0.00001 -0.00999 -0.00999 2.45461 R18 2.71544 -0.00304 0.00001 -0.01456 -0.01455 2.70089 R19 1.81827 -0.00039 0.00000 -0.00371 -0.00370 1.81457 A1 1.89768 -0.00019 0.00000 -0.00086 -0.00087 1.89681 A2 1.89343 -0.00029 0.00000 -0.00124 -0.00124 1.89218 A3 1.91421 0.00021 0.00000 0.00089 0.00089 1.91509 A4 1.89829 -0.00028 0.00000 -0.00119 -0.00119 1.89709 A5 1.94793 0.00014 0.00000 0.00021 0.00021 1.94814 A6 1.91143 0.00038 0.00000 0.00212 0.00212 1.91355 A7 1.93534 -0.00017 0.00000 -0.00603 -0.00604 1.92931 A8 1.98849 -0.00021 0.00000 0.00000 -0.00004 1.98845 A9 1.90878 0.00016 0.00000 0.00501 0.00498 1.91376 A10 1.90803 -0.00007 0.00000 -0.00358 -0.00359 1.90444 A11 1.85320 -0.00033 0.00000 -0.00341 -0.00339 1.84981 A12 1.86380 0.00065 0.00000 0.00836 0.00834 1.87214 A13 1.87218 -0.00001 0.00000 -0.00248 -0.00248 1.86970 A14 2.00243 0.00040 0.00000 0.00292 0.00290 2.00533 A15 1.93785 -0.00027 0.00000 0.00191 0.00188 1.93973 A16 1.91875 -0.00041 0.00000 -0.00507 -0.00507 1.91369 A17 1.89347 -0.00016 0.00000 -0.00339 -0.00338 1.89010 A18 1.83727 0.00042 0.00000 0.00575 0.00573 1.84300 A19 1.89595 -0.00017 0.00000 -0.00120 -0.00120 1.89475 A20 1.88512 0.00035 0.00000 0.00536 0.00536 1.89048 A21 1.96826 0.00036 0.00000 0.00115 0.00115 1.96941 A22 1.86095 -0.00004 0.00000 -0.00184 -0.00184 1.85911 A23 1.93068 -0.00010 0.00000 -0.00162 -0.00163 1.92906 A24 1.91918 -0.00040 0.00000 -0.00185 -0.00186 1.91732 A25 1.93887 -0.00003 0.00000 -0.00086 -0.00086 1.93801 A26 1.93893 0.00004 0.00000 -0.00040 -0.00040 1.93853 A27 1.92787 0.00060 0.00000 0.00399 0.00399 1.93186 A28 1.88765 -0.00007 0.00000 -0.00076 -0.00076 1.88689 A29 1.88282 -0.00026 0.00000 -0.00080 -0.00080 1.88202 A30 1.88574 -0.00032 0.00000 -0.00129 -0.00129 1.88445 A31 1.93646 0.00461 0.00000 0.01645 0.01645 1.95291 A32 1.86349 0.00574 0.00000 0.02176 0.02176 1.88525 A33 1.73526 0.00411 0.00000 0.02512 0.02513 1.76039 D1 -1.05547 -0.00002 0.00000 -0.00212 -0.00212 -1.05759 D2 1.10589 -0.00042 0.00000 -0.01164 -0.01164 1.09425 D3 -3.09333 0.00038 0.00000 0.00255 0.00256 -3.09078 D4 3.12358 -0.00002 0.00000 -0.00176 -0.00177 3.12182 D5 -0.99825 -0.00041 0.00000 -0.01128 -0.01128 -1.00953 D6 1.08571 0.00039 0.00000 0.00291 0.00291 1.08863 D7 1.02054 -0.00002 0.00000 -0.00181 -0.00182 1.01872 D8 -3.10129 -0.00041 0.00000 -0.01134 -0.01134 -3.11263 D9 -1.01733 0.00039 0.00000 0.00285 0.00286 -1.01447 D10 -0.83172 0.00028 0.00000 0.00397 0.00398 -0.82775 D11 1.30513 0.00001 0.00000 -0.00246 -0.00246 1.30267 D12 -2.89781 0.00063 0.00000 0.00849 0.00850 -2.88931 D13 1.34431 -0.00016 0.00000 -0.00677 -0.00677 1.33755 D14 -2.80202 -0.00043 0.00000 -0.01320 -0.01320 -2.81522 D15 -0.72177 0.00019 0.00000 -0.00225 -0.00224 -0.72402 D16 -2.94098 -0.00024 0.00000 -0.00814 -0.00815 -2.94913 D17 -0.80413 -0.00051 0.00000 -0.01458 -0.01458 -0.81871 D18 1.27612 0.00011 0.00000 -0.00362 -0.00363 1.27249 D19 1.32159 -0.00031 0.00000 -0.02328 -0.02330 1.29829 D20 -0.76759 0.00000 0.00000 -0.01685 -0.01685 -0.78444 D21 -2.80224 -0.00007 0.00000 -0.01507 -0.01504 -2.81729 D22 1.20127 0.00010 0.00000 0.00585 0.00585 1.20712 D23 -0.81077 0.00006 0.00000 0.00581 0.00582 -0.80495 D24 -2.93522 0.00009 0.00000 0.00368 0.00369 -2.93153 D25 -2.97045 0.00006 0.00000 0.00082 0.00082 -2.96962 D26 1.30070 0.00001 0.00000 0.00078 0.00079 1.30149 D27 -0.82375 0.00005 0.00000 -0.00134 -0.00134 -0.82509 D28 -0.93437 -0.00010 0.00000 -0.00249 -0.00250 -0.93687 D29 -2.94641 -0.00014 0.00000 -0.00253 -0.00254 -2.94895 D30 1.21232 -0.00011 0.00000 -0.00466 -0.00467 1.20766 D31 1.18359 -0.00028 0.00000 -0.00262 -0.00263 1.18096 D32 -0.86958 -0.00001 0.00000 0.00136 0.00136 -0.86823 D33 -2.92284 0.00032 0.00000 0.00589 0.00590 -2.91694 D34 1.04125 0.00011 0.00000 0.00434 0.00434 1.04558 D35 -1.06087 0.00019 0.00000 0.00615 0.00614 -1.05473 D36 3.12993 0.00016 0.00000 0.00540 0.00540 3.13532 D37 -3.11473 0.00007 0.00000 0.00241 0.00241 -3.11232 D38 1.06633 0.00015 0.00000 0.00422 0.00422 1.07055 D39 -1.02605 0.00012 0.00000 0.00347 0.00347 -1.02258 D40 -1.06382 -0.00029 0.00000 -0.00197 -0.00196 -1.06578 D41 3.11724 -0.00021 0.00000 -0.00016 -0.00016 3.11709 D42 1.02486 -0.00024 0.00000 -0.00090 -0.00090 1.02395 D43 2.13760 -0.00030 0.00002 -0.06784 -0.06783 2.06978 Item Value Threshold Converged? Maximum Force 0.005743 0.000450 NO RMS Force 0.001063 0.000300 NO Maximum Displacement 0.065047 0.001800 NO RMS Displacement 0.012426 0.001200 NO Predicted change in Energy=-2.531054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.118730 -0.564102 2.471687 2 6 0 -1.474137 -0.882492 1.492857 3 1 0 -1.152165 -1.908296 1.321723 4 1 0 -2.560891 -0.854337 1.496258 5 6 0 -0.944669 0.052820 0.428341 6 1 0 -1.292650 1.067670 0.604809 7 6 0 0.575679 0.059449 0.311424 8 1 0 0.976559 0.152196 1.325746 9 6 0 1.172172 -1.168178 -0.364708 10 1 0 0.903235 -1.147856 -1.419797 11 1 0 0.700769 -2.055086 0.058197 12 6 0 2.682379 -1.257576 -0.200630 13 1 0 2.959419 -1.308207 0.852892 14 1 0 3.175359 -0.392189 -0.638786 15 1 0 3.070285 -2.148811 -0.690480 16 8 0 -1.476322 -0.333146 -0.870973 17 8 0 -2.726056 -0.003511 -1.000265 18 8 0 1.025745 1.170326 -0.448835 19 8 0 0.754830 2.357284 0.299828 20 1 0 1.643121 2.700854 0.422033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088941 0.000000 3 H 1.769292 1.088682 0.000000 4 H 1.765085 1.087124 1.767993 0.000000 5 C 2.141531 1.512726 2.164986 2.139055 0.000000 6 H 2.485590 2.150511 3.064323 2.469256 1.087268 7 C 2.815417 2.546524 2.806808 3.475184 1.524851 8 H 2.493291 2.665411 2.962619 3.681811 2.122811 9 C 3.695710 3.245785 2.965530 4.182995 2.569198 10 H 4.424111 3.769068 3.509825 4.537587 2.876106 11 H 3.370244 2.857174 2.247534 3.761415 2.699581 12 C 4.697937 4.503911 4.176688 5.525749 3.907457 13 H 4.450336 4.499690 4.181511 5.576176 4.156266 14 H 5.305073 5.138299 4.986947 6.138123 4.279185 15 H 5.482559 5.198298 4.683577 6.177995 4.713682 16 O 3.369656 2.426825 2.719207 2.655505 1.455967 17 O 3.866809 2.924991 3.390718 2.642690 2.284169 18 O 4.017021 3.772750 4.166064 4.554844 2.429154 19 O 4.094104 4.109472 4.782894 4.768643 2.866246 20 H 4.742240 4.868710 5.465102 5.609551 3.702537 6 7 8 9 10 6 H 0.000000 7 C 2.143184 0.000000 8 H 2.550912 1.094603 0.000000 9 C 3.466168 1.523163 2.153900 0.000000 10 H 3.718802 2.135885 3.038670 1.089015 0.000000 11 H 3.744877 2.133314 2.560240 1.089805 1.746002 12 C 4.675078 2.536718 2.688327 1.521722 2.159574 13 H 4.877133 2.801052 2.507609 2.167120 3.068994 14 H 4.862182 2.804499 2.998410 2.165649 2.518642 15 H 5.573036 3.478978 3.707221 2.161158 2.495981 16 O 2.043025 2.400605 3.328326 2.822783 2.574345 17 O 2.403818 3.553301 4.375377 4.117835 3.828483 18 O 2.548658 1.419367 2.046496 2.344594 2.516296 19 O 2.438912 2.304837 2.442148 3.611740 3.907063 20 H 3.364439 2.851085 2.785079 3.976199 4.330396 11 12 13 14 15 11 H 0.000000 12 C 2.151695 0.000000 13 H 2.508160 1.090515 0.000000 14 H 3.061798 1.088074 1.763753 0.000000 15 H 2.486746 1.088450 1.760938 1.760521 0.000000 16 O 2.927142 4.312624 4.857804 4.657847 4.899067 17 O 4.131880 5.609212 6.120543 5.925237 6.188364 18 O 3.281154 2.949704 3.402458 2.664278 3.905792 19 O 4.419311 4.127120 4.312995 3.781476 5.162067 20 H 4.862033 4.139678 4.241563 3.611094 5.176266 16 17 18 19 20 16 O 0.000000 17 O 1.298926 0.000000 18 O 2.949402 3.969632 0.000000 19 O 3.686086 4.402290 1.429251 0.000000 20 H 4.539598 5.331625 1.866033 0.960227 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.123519 -0.588844 2.468253 2 6 0 -1.483015 -0.887879 1.484824 3 1 0 -1.172618 -1.914406 1.297412 4 1 0 -2.569384 -0.847655 1.489470 5 6 0 -0.943736 0.058024 0.434687 6 1 0 -1.280260 1.073806 0.627278 7 6 0 0.576524 0.049518 0.316760 8 1 0 0.978990 0.121887 1.332112 9 6 0 1.158885 -1.173949 -0.378949 10 1 0 0.889593 -1.134105 -1.433391 11 1 0 0.677845 -2.062056 0.030370 12 6 0 2.668092 -1.282753 -0.217411 13 1 0 2.945146 -1.352967 0.834984 14 1 0 3.170458 -0.416165 -0.642332 15 1 0 3.045741 -2.170481 -0.721440 16 8 0 -1.480404 -0.301588 -0.870115 17 8 0 -2.726451 0.043958 -0.993304 18 8 0 1.038539 1.167074 -0.426348 19 8 0 0.781323 2.345110 0.341005 20 1 0 1.673465 2.676790 0.467914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9249024 1.1269004 0.9188735 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 503.2418998614 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 = 503.2301843210 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.23D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p18.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001650 -0.001109 0.001564 Ang= -0.29 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) = -497.861812633 A.U. after 15 cycles NFock= 15 Conv=0.99D-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 0.000146979 0.000125074 0.000461424 2 6 -0.000085759 -0.000080853 0.000178122 3 1 0.000093463 -0.000600866 -0.000014320 4 1 -0.000511979 -0.000046946 0.000052593 5 6 -0.000616942 0.000007473 -0.000429674 6 1 -0.000017861 0.000825969 0.000367299 7 6 0.000064324 0.000285676 -0.000045615 8 1 -0.000096482 -0.000111872 0.000779909 9 6 0.000002721 0.000317871 -0.000159178 10 1 -0.000212654 -0.000036328 -0.000650096 11 1 -0.000362644 -0.000237351 0.000256080 12 6 0.000009409 0.000069271 -0.000026635 13 1 0.000230776 -0.000064461 0.000571820 14 1 0.000322578 0.000416200 -0.000231791 15 1 0.000217712 -0.000421944 -0.000230704 16 8 0.001316549 -0.000409151 -0.000261702 17 8 -0.000538511 0.000175924 0.000176427 18 8 -0.000034676 0.001430752 -0.000033965 19 8 -0.001637279 -0.001924092 -0.001088401 20 1 0.001710275 0.000279655 0.000328409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001924092 RMS 0.000576358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001776122 RMS 0.000397583 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= -2.44D-04 DEPred=-2.53D-04 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 9.53D-02 DXNew= 7.1149D-01 2.8579D-01 Trust test= 9.62D-01 RLast= 9.53D-02 DXMaxT set to 4.23D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00289 0.00298 0.00327 0.00408 0.00449 Eigenvalues --- 0.00720 0.01261 0.03475 0.03983 0.04002 Eigenvalues --- 0.04754 0.04785 0.05002 0.05485 0.05536 Eigenvalues --- 0.05584 0.05814 0.07636 0.07662 0.08382 Eigenvalues --- 0.12240 0.15847 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16051 0.17027 0.17488 Eigenvalues --- 0.19686 0.19810 0.21931 0.24672 0.25203 Eigenvalues --- 0.28876 0.29145 0.29445 0.30270 0.33747 Eigenvalues --- 0.33966 0.34054 0.34129 0.34164 0.34199 Eigenvalues --- 0.34250 0.34349 0.34488 0.35374 0.36332 Eigenvalues --- 0.37274 0.41288 0.54199 0.60008 RFO step: Lambda=-9.83322379D-05 EMin= 2.89011413D-03 Quartic linear search produced a step of -0.02563. Iteration 1 RMS(Cart)= 0.01797908 RMS(Int)= 0.00109417 Iteration 2 RMS(Cart)= 0.00108219 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000082 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05780 0.00050 0.00004 0.00091 0.00095 2.05876 R2 2.05731 0.00060 0.00005 0.00118 0.00123 2.05854 R3 2.05437 0.00051 0.00004 0.00098 0.00102 2.05538 R4 2.85864 0.00097 -0.00003 0.00310 0.00307 2.86171 R5 2.05464 0.00084 0.00002 0.00205 0.00207 2.05671 R6 2.88155 0.00026 -0.00010 0.00136 0.00126 2.88281 R7 2.75138 -0.00015 0.00014 -0.00186 -0.00172 2.74966 R8 2.06850 0.00068 0.00001 0.00176 0.00177 2.07027 R9 2.87836 0.00026 -0.00007 0.00107 0.00100 2.87936 R10 2.68221 0.00027 0.00007 -0.00022 -0.00015 2.68207 R11 2.05794 0.00068 0.00004 0.00151 0.00154 2.05948 R12 2.05943 0.00045 0.00005 0.00070 0.00075 2.06018 R13 2.87564 0.00078 0.00000 0.00235 0.00235 2.87799 R14 2.06078 0.00061 0.00004 0.00129 0.00133 2.06210 R15 2.05616 0.00057 0.00004 0.00118 0.00121 2.05737 R16 2.05687 0.00053 0.00004 0.00099 0.00103 2.05791 R17 2.45461 0.00055 0.00026 -0.00165 -0.00139 2.45322 R18 2.70089 -0.00178 0.00037 -0.00830 -0.00793 2.69297 R19 1.81457 0.00172 0.00009 0.00212 0.00222 1.81678 A1 1.89681 -0.00007 0.00002 -0.00046 -0.00043 1.89638 A2 1.89218 -0.00005 0.00003 -0.00061 -0.00058 1.89161 A3 1.91509 0.00000 -0.00002 0.00015 0.00013 1.91522 A4 1.89709 -0.00011 0.00003 -0.00088 -0.00085 1.89624 A5 1.94814 0.00015 -0.00001 0.00092 0.00091 1.94905 A6 1.91355 0.00007 -0.00005 0.00081 0.00076 1.91430 A7 1.92931 -0.00016 0.00015 -0.00087 -0.00071 1.92859 A8 1.98845 0.00036 0.00000 0.00059 0.00060 1.98905 A9 1.91376 0.00019 -0.00013 0.00168 0.00155 1.91531 A10 1.90444 -0.00007 0.00009 -0.00160 -0.00150 1.90294 A11 1.84981 0.00029 0.00009 0.00311 0.00319 1.85301 A12 1.87214 -0.00063 -0.00021 -0.00276 -0.00298 1.86916 A13 1.86970 -0.00027 0.00006 -0.00228 -0.00222 1.86748 A14 2.00533 0.00012 -0.00007 -0.00007 -0.00015 2.00518 A15 1.93973 0.00018 -0.00005 0.00057 0.00052 1.94025 A16 1.91369 0.00018 0.00013 0.00063 0.00076 1.91445 A17 1.89010 0.00024 0.00009 0.00319 0.00328 1.89337 A18 1.84300 -0.00041 -0.00015 -0.00171 -0.00185 1.84115 A19 1.89475 0.00001 0.00003 0.00006 0.00009 1.89485 A20 1.89048 -0.00022 -0.00014 -0.00105 -0.00119 1.88929 A21 1.96941 0.00011 -0.00003 0.00068 0.00065 1.97005 A22 1.85911 0.00001 0.00005 -0.00056 -0.00051 1.85860 A23 1.92906 -0.00004 0.00004 0.00016 0.00020 1.92926 A24 1.91732 0.00012 0.00005 0.00061 0.00066 1.91798 A25 1.93801 0.00010 0.00002 0.00042 0.00044 1.93845 A26 1.93853 0.00008 0.00001 0.00043 0.00044 1.93897 A27 1.93186 0.00000 -0.00010 0.00069 0.00058 1.93244 A28 1.88689 -0.00006 0.00002 -0.00025 -0.00023 1.88665 A29 1.88202 -0.00006 0.00002 -0.00064 -0.00062 1.88140 A30 1.88445 -0.00006 0.00003 -0.00072 -0.00069 1.88376 A31 1.95291 -0.00056 -0.00042 0.00109 0.00067 1.95358 A32 1.88525 -0.00075 -0.00056 0.00154 0.00098 1.88624 A33 1.76039 -0.00045 -0.00064 0.00247 0.00182 1.76221 D1 -1.05759 0.00011 0.00005 0.00078 0.00083 -1.05676 D2 1.09425 0.00016 0.00030 -0.00157 -0.00127 1.09298 D3 -3.09078 -0.00026 -0.00007 -0.00351 -0.00357 -3.09435 D4 3.12182 0.00010 0.00005 0.00065 0.00069 3.12251 D5 -1.00953 0.00015 0.00029 -0.00169 -0.00140 -1.01093 D6 1.08863 -0.00027 -0.00007 -0.00363 -0.00371 1.08492 D7 1.01872 0.00010 0.00005 0.00062 0.00066 1.01938 D8 -3.11263 0.00015 0.00029 -0.00173 -0.00144 -3.11406 D9 -1.01447 -0.00027 -0.00007 -0.00367 -0.00374 -1.01821 D10 -0.82775 0.00005 -0.00010 0.00172 0.00161 -0.82613 D11 1.30267 0.00016 0.00006 0.00079 0.00085 1.30352 D12 -2.88931 -0.00017 -0.00022 -0.00107 -0.00129 -2.89060 D13 1.33755 0.00005 0.00017 -0.00022 -0.00005 1.33750 D14 -2.81522 0.00015 0.00034 -0.00115 -0.00081 -2.81603 D15 -0.72402 -0.00018 0.00006 -0.00301 -0.00295 -0.72697 D16 -2.94913 0.00003 0.00021 0.00118 0.00139 -2.94775 D17 -0.81871 0.00013 0.00037 0.00025 0.00062 -0.81809 D18 1.27249 -0.00020 0.00009 -0.00161 -0.00152 1.27097 D19 1.29829 -0.00007 0.00060 -0.00899 -0.00839 1.28990 D20 -0.78444 -0.00015 0.00043 -0.01063 -0.01020 -0.79464 D21 -2.81729 0.00009 0.00039 -0.00900 -0.00862 -2.82591 D22 1.20712 -0.00001 -0.00015 -0.00171 -0.00186 1.20527 D23 -0.80495 0.00010 -0.00015 -0.00053 -0.00068 -0.80563 D24 -2.93153 0.00003 -0.00009 -0.00101 -0.00110 -2.93263 D25 -2.96962 -0.00014 -0.00002 -0.00425 -0.00428 -2.97390 D26 1.30149 -0.00004 -0.00002 -0.00308 -0.00310 1.29839 D27 -0.82509 -0.00011 0.00003 -0.00355 -0.00352 -0.82861 D28 -0.93687 0.00000 0.00006 -0.00113 -0.00107 -0.93794 D29 -2.94895 0.00010 0.00006 0.00004 0.00011 -2.94884 D30 1.20766 0.00003 0.00012 -0.00043 -0.00031 1.20734 D31 1.18096 -0.00006 0.00007 -0.00241 -0.00235 1.17861 D32 -0.86823 0.00002 -0.00003 -0.00190 -0.00194 -0.87016 D33 -2.91694 -0.00008 -0.00015 -0.00330 -0.00345 -2.92039 D34 1.04558 -0.00004 -0.00011 0.00109 0.00097 1.04656 D35 -1.05473 -0.00008 -0.00016 0.00084 0.00068 -1.05405 D36 3.13532 -0.00006 -0.00014 0.00101 0.00088 3.13620 D37 -3.11232 0.00002 -0.00006 0.00176 0.00169 -3.11063 D38 1.07055 -0.00001 -0.00011 0.00151 0.00140 1.07195 D39 -1.02258 0.00000 -0.00009 0.00168 0.00159 -1.02099 D40 -1.06578 0.00008 0.00005 0.00154 0.00159 -1.06420 D41 3.11709 0.00004 0.00000 0.00129 0.00129 3.11838 D42 1.02395 0.00006 0.00002 0.00146 0.00149 1.02544 D43 2.06978 -0.00050 0.00174 -0.11496 -0.11322 1.95656 Item Value Threshold Converged? Maximum Force 0.001776 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.122666 0.001800 NO RMS Displacement 0.018137 0.001200 NO Predicted change in Energy=-5.009057D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.117165 -0.552189 2.472795 2 6 0 -1.474176 -0.875224 1.495510 3 1 0 -1.152991 -1.902789 1.329407 4 1 0 -2.561466 -0.847323 1.501140 5 6 0 -0.945634 0.055955 0.424618 6 1 0 -1.293280 1.072616 0.598063 7 6 0 0.575231 0.063767 0.305847 8 1 0 0.975276 0.160677 1.321117 9 6 0 1.172302 -1.166622 -0.365935 10 1 0 0.900301 -1.152196 -1.421178 11 1 0 0.701902 -2.051748 0.062805 12 6 0 2.684223 -1.253945 -0.205027 13 1 0 2.964489 -1.300431 0.848560 14 1 0 3.175993 -0.389501 -0.647972 15 1 0 3.072638 -2.146943 -0.692475 16 8 0 -1.473980 -0.337134 -0.872889 17 8 0 -2.726213 -0.020345 -1.002710 18 8 0 1.023676 1.170005 -0.461950 19 8 0 0.750898 2.359039 0.274650 20 1 0 1.641908 2.651142 0.486945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089447 0.000000 3 H 1.769954 1.089330 0.000000 4 H 1.765566 1.087662 1.768418 0.000000 5 C 2.143430 1.514352 2.167561 2.141431 0.000000 6 H 2.487092 2.152259 3.067178 2.471843 1.088366 7 C 2.817671 2.548936 2.811008 3.478172 1.525516 8 H 2.492559 2.665206 2.964369 3.681986 2.122398 9 C 3.698320 3.248652 2.970373 4.186759 2.570082 10 H 4.426420 3.771196 3.513561 4.540564 2.876468 11 H 3.371309 2.858700 2.251021 3.764175 2.699573 12 C 4.702525 4.508608 4.183264 5.531149 3.910007 13 H 4.456220 4.505674 4.188996 5.582772 4.160357 14 H 5.310071 5.143396 4.994014 6.143836 4.282136 15 H 5.487861 5.203660 4.690796 6.184181 4.716690 16 O 3.371523 2.428756 2.721106 2.660627 1.455058 17 O 3.866656 2.922245 3.384877 2.642025 2.283320 18 O 4.020184 3.775431 4.170000 4.558133 2.430080 19 O 4.098384 4.111194 4.785445 4.770408 2.864420 20 H 4.670911 4.812738 5.409204 5.562032 3.665276 6 7 8 9 10 6 H 0.000000 7 C 2.143479 0.000000 8 H 2.549664 1.095537 0.000000 9 C 3.467358 1.523693 2.155617 0.000000 10 H 3.720070 2.137019 3.041289 1.089830 0.000000 11 H 3.745517 2.133194 2.559864 1.090203 1.746643 12 C 4.677432 2.538741 2.692726 1.522965 2.161424 13 H 4.880850 2.804304 2.512989 2.169063 3.071572 14 H 4.864647 2.806989 3.003858 2.167542 2.521572 15 H 5.576046 3.481512 3.711953 2.163085 2.497915 16 O 2.045421 2.397792 3.325708 2.819195 2.569466 17 O 2.410464 3.552313 4.374239 4.113132 3.822016 18 O 2.549783 1.419288 2.049491 2.343317 2.515543 19 O 2.436830 2.302196 2.445043 3.608076 3.902169 20 H 3.334579 2.804480 2.709734 3.939957 4.319293 11 12 13 14 15 11 H 0.000000 12 C 2.153560 0.000000 13 H 2.510216 1.091217 0.000000 14 H 3.064213 1.088716 1.764691 0.000000 15 H 2.489961 1.088998 1.761553 1.761041 0.000000 16 O 2.924019 4.310132 4.857091 4.655704 4.896906 17 O 4.124790 5.606326 6.119633 5.924370 6.184282 18 O 3.280030 2.949400 3.404004 2.664420 3.905577 19 O 4.416143 4.125711 4.315214 3.779787 5.160395 20 H 4.814632 4.100604 4.182692 3.589842 5.143894 16 17 18 19 20 16 O 0.000000 17 O 1.298190 0.000000 18 O 2.945950 3.971275 0.000000 19 O 3.679167 4.402660 1.425057 0.000000 20 H 4.526333 5.332579 1.864505 0.961401 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.126744 -0.580164 2.471248 2 6 0 -1.486919 -0.880723 1.487971 3 1 0 -1.179178 -1.909285 1.303589 4 1 0 -2.573749 -0.838520 1.493163 5 6 0 -0.944913 0.062572 0.434554 6 1 0 -1.279264 1.080450 0.626057 7 6 0 0.576053 0.052370 0.317262 8 1 0 0.976222 0.125606 1.334466 9 6 0 1.157529 -1.173481 -0.376144 10 1 0 0.886910 -1.136383 -1.431189 11 1 0 0.674981 -2.059899 0.036109 12 6 0 2.667983 -1.283729 -0.215532 13 1 0 2.946443 -1.352959 0.837284 14 1 0 3.171641 -0.418014 -0.642344 15 1 0 3.045084 -2.172840 -0.718714 16 8 0 -1.476979 -0.299967 -0.870308 17 8 0 -2.724766 0.035685 -0.995463 18 8 0 1.039949 1.166264 -0.430013 19 8 0 0.782118 2.345302 0.327735 20 1 0 1.676680 2.621686 0.546050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9271872 1.1266274 0.9198287 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 503.3701099359 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 = 503.3583672666 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.19D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p18.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001105 0.000375 0.000279 Ang= 0.14 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) = -497.861860421 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000074573 0.000088032 0.000136159 2 6 0.000044598 0.000005504 -0.000094691 3 1 0.000065035 -0.000160264 -0.000047111 4 1 -0.000138381 0.000035466 -0.000053879 5 6 -0.000350199 0.000076525 0.000230988 6 1 0.000055774 0.000126065 0.000060145 7 6 -0.000191160 -0.000801453 -0.000113224 8 1 0.000089439 -0.000057550 0.000213891 9 6 0.000074183 0.000003872 -0.000067973 10 1 -0.000013800 0.000051643 -0.000089085 11 1 -0.000098102 -0.000157448 0.000132423 12 6 -0.000118780 0.000151775 0.000047302 13 1 0.000044242 -0.000038191 0.000174798 14 1 0.000050818 0.000123109 -0.000092697 15 1 -0.000010504 -0.000148201 -0.000079013 16 8 0.001565843 -0.000558103 -0.000213284 17 8 -0.001317287 0.000381598 0.000064435 18 8 -0.000095892 0.000363644 -0.000122279 19 8 -0.000433769 -0.000018342 -0.000398243 20 1 0.000703367 0.000532321 0.000311340 ------------------------------------------------------------------- Cartesian Forces: Max 0.001565843 RMS 0.000349398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001357284 RMS 0.000239471 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.78D-05 DEPred=-5.01D-05 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 7.1149D-01 3.4704D-01 Trust test= 9.54D-01 RLast= 1.16D-01 DXMaxT set to 4.23D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00288 0.00298 0.00327 0.00437 0.00449 Eigenvalues --- 0.00717 0.01259 0.03471 0.03978 0.04024 Eigenvalues --- 0.04761 0.04786 0.04926 0.05480 0.05531 Eigenvalues --- 0.05577 0.05809 0.07611 0.07648 0.08378 Eigenvalues --- 0.12236 0.15181 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16011 0.16135 0.17018 0.17514 Eigenvalues --- 0.19598 0.19815 0.21934 0.23328 0.26393 Eigenvalues --- 0.28891 0.29165 0.29848 0.31801 0.33720 Eigenvalues --- 0.33959 0.34049 0.34126 0.34155 0.34211 Eigenvalues --- 0.34245 0.34330 0.34441 0.34793 0.35816 Eigenvalues --- 0.38120 0.42940 0.52606 0.61705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.42929713D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95437 0.04563 Iteration 1 RMS(Cart)= 0.00236765 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05876 0.00017 -0.00004 0.00057 0.00053 2.05929 R2 2.05854 0.00018 -0.00006 0.00064 0.00058 2.05912 R3 2.05538 0.00014 -0.00005 0.00050 0.00045 2.05583 R4 2.86171 -0.00004 -0.00014 0.00024 0.00010 2.86181 R5 2.05671 0.00011 -0.00009 0.00058 0.00048 2.05720 R6 2.88281 0.00001 -0.00006 0.00007 0.00002 2.88282 R7 2.74966 0.00009 0.00008 -0.00008 0.00000 2.74966 R8 2.07027 0.00023 -0.00008 0.00085 0.00077 2.07103 R9 2.87936 -0.00003 -0.00005 -0.00007 -0.00011 2.87925 R10 2.68207 0.00085 0.00001 0.00183 0.00184 2.68390 R11 2.05948 0.00009 -0.00007 0.00045 0.00038 2.05986 R12 2.06018 0.00022 -0.00003 0.00069 0.00065 2.06084 R13 2.87799 -0.00003 -0.00011 0.00016 0.00005 2.87804 R14 2.06210 0.00018 -0.00006 0.00066 0.00060 2.06270 R15 2.05737 0.00016 -0.00006 0.00057 0.00052 2.05789 R16 2.05791 0.00015 -0.00005 0.00053 0.00049 2.05839 R17 2.45322 0.00136 0.00006 0.00178 0.00185 2.45507 R18 2.69297 0.00033 0.00036 -0.00040 -0.00004 2.69293 R19 1.81678 0.00088 -0.00010 0.00182 0.00172 1.81850 A1 1.89638 0.00004 0.00002 0.00024 0.00026 1.89664 A2 1.89161 0.00006 0.00003 0.00024 0.00027 1.89187 A3 1.91522 -0.00004 -0.00001 -0.00022 -0.00023 1.91499 A4 1.89624 0.00004 0.00004 0.00010 0.00014 1.89638 A5 1.94905 -0.00001 -0.00004 0.00006 0.00002 1.94907 A6 1.91430 -0.00008 -0.00003 -0.00040 -0.00043 1.91387 A7 1.92859 0.00000 0.00003 0.00053 0.00057 1.92916 A8 1.98905 0.00005 -0.00003 -0.00008 -0.00011 1.98894 A9 1.91531 0.00000 -0.00007 -0.00011 -0.00019 1.91513 A10 1.90294 -0.00002 0.00007 -0.00026 -0.00019 1.90275 A11 1.85301 0.00008 -0.00015 0.00162 0.00147 1.85448 A12 1.86916 -0.00012 0.00014 -0.00163 -0.00149 1.86767 A13 1.86748 0.00003 0.00010 -0.00022 -0.00012 1.86736 A14 2.00518 -0.00006 0.00001 -0.00056 -0.00055 2.00463 A15 1.94025 0.00002 -0.00002 0.00024 0.00022 1.94048 A16 1.91445 -0.00002 -0.00003 -0.00027 -0.00030 1.91415 A17 1.89337 0.00002 -0.00015 0.00118 0.00103 1.89440 A18 1.84115 0.00002 0.00008 -0.00027 -0.00019 1.84096 A19 1.89485 0.00001 0.00000 -0.00015 -0.00015 1.89469 A20 1.88929 0.00000 0.00005 -0.00037 -0.00032 1.88898 A21 1.97005 -0.00007 -0.00003 -0.00038 -0.00040 1.96965 A22 1.85860 0.00001 0.00002 0.00047 0.00050 1.85909 A23 1.92926 0.00002 -0.00001 0.00013 0.00012 1.92937 A24 1.91798 0.00003 -0.00003 0.00033 0.00030 1.91827 A25 1.93845 0.00002 -0.00002 0.00027 0.00025 1.93870 A26 1.93897 -0.00001 -0.00002 0.00006 0.00004 1.93900 A27 1.93244 -0.00010 -0.00003 -0.00070 -0.00072 1.93172 A28 1.88665 0.00003 0.00001 0.00040 0.00041 1.88707 A29 1.88140 0.00003 0.00003 -0.00007 -0.00004 1.88136 A30 1.88376 0.00005 0.00003 0.00005 0.00009 1.88384 A31 1.95358 -0.00050 -0.00003 -0.00195 -0.00198 1.95160 A32 1.88624 0.00101 -0.00004 0.00359 0.00355 1.88978 A33 1.76221 0.00056 -0.00008 0.00321 0.00313 1.76534 D1 -1.05676 0.00004 -0.00004 0.00138 0.00134 -1.05542 D2 1.09298 0.00005 0.00006 0.00138 0.00144 1.09442 D3 -3.09435 -0.00006 0.00016 -0.00084 -0.00068 -3.09503 D4 3.12251 0.00003 -0.00003 0.00119 0.00116 3.12367 D5 -1.01093 0.00004 0.00006 0.00120 0.00126 -1.00967 D6 1.08492 -0.00007 0.00017 -0.00103 -0.00086 1.08406 D7 1.01938 0.00003 -0.00003 0.00129 0.00126 1.02064 D8 -3.11406 0.00005 0.00007 0.00130 0.00136 -3.11270 D9 -1.01821 -0.00007 0.00017 -0.00093 -0.00076 -1.01897 D10 -0.82613 0.00000 -0.00007 -0.00097 -0.00104 -0.82718 D11 1.30352 -0.00004 -0.00004 -0.00183 -0.00187 1.30165 D12 -2.89060 -0.00004 0.00006 -0.00240 -0.00234 -2.89294 D13 1.33750 0.00003 0.00000 -0.00053 -0.00053 1.33697 D14 -2.81603 -0.00001 0.00004 -0.00139 -0.00136 -2.81739 D15 -0.72697 -0.00002 0.00013 -0.00196 -0.00183 -0.72879 D16 -2.94775 0.00005 -0.00006 0.00038 0.00032 -2.94743 D17 -0.81809 0.00000 -0.00003 -0.00048 -0.00051 -0.81860 D18 1.27097 0.00000 0.00007 -0.00105 -0.00098 1.27000 D19 1.28990 0.00000 0.00038 -0.00354 -0.00316 1.28674 D20 -0.79464 -0.00006 0.00047 -0.00504 -0.00458 -0.79922 D21 -2.82591 -0.00001 0.00039 -0.00476 -0.00436 -2.83027 D22 1.20527 0.00002 0.00008 -0.00027 -0.00019 1.20508 D23 -0.80563 0.00000 0.00003 -0.00056 -0.00053 -0.80616 D24 -2.93263 0.00000 0.00005 -0.00047 -0.00042 -2.93305 D25 -2.97390 0.00000 0.00020 -0.00114 -0.00094 -2.97484 D26 1.29839 -0.00002 0.00014 -0.00142 -0.00128 1.29711 D27 -0.82861 -0.00002 0.00016 -0.00133 -0.00117 -0.82978 D28 -0.93794 0.00002 0.00005 -0.00003 0.00001 -0.93793 D29 -2.94884 0.00000 0.00000 -0.00032 -0.00033 -2.94917 D30 1.20734 0.00000 0.00001 -0.00023 -0.00022 1.20713 D31 1.17861 0.00003 0.00011 -0.00064 -0.00054 1.17807 D32 -0.87016 -0.00003 0.00009 -0.00124 -0.00115 -0.87131 D33 -2.92039 -0.00003 0.00016 -0.00136 -0.00121 -2.92160 D34 1.04656 0.00002 -0.00004 0.00034 0.00030 1.04686 D35 -1.05405 -0.00002 -0.00003 -0.00038 -0.00041 -1.05446 D36 3.13620 0.00000 -0.00004 -0.00003 -0.00007 3.13613 D37 -3.11063 0.00000 -0.00008 -0.00002 -0.00010 -3.11072 D38 1.07195 -0.00005 -0.00006 -0.00075 -0.00081 1.07114 D39 -1.02099 -0.00003 -0.00007 -0.00039 -0.00046 -1.02145 D40 -1.06420 0.00004 -0.00007 0.00084 0.00076 -1.06343 D41 3.11838 0.00000 -0.00006 0.00011 0.00005 3.11843 D42 1.02544 0.00002 -0.00007 0.00047 0.00040 1.02584 D43 1.95656 0.00007 0.00517 -0.00629 -0.00112 1.95544 Item Value Threshold Converged? Maximum Force 0.001357 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.009853 0.001800 NO RMS Displacement 0.002368 0.001200 NO Predicted change in Energy=-7.256276D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.118329 -0.554852 2.472753 2 6 0 -1.474413 -0.876908 1.494494 3 1 0 -1.152333 -1.904282 1.326940 4 1 0 -2.561959 -0.849496 1.498882 5 6 0 -0.945621 0.056403 0.425506 6 1 0 -1.292903 1.073190 0.600532 7 6 0 0.575267 0.064004 0.306900 8 1 0 0.975257 0.159824 1.322733 9 6 0 1.171431 -1.166609 -0.365139 10 1 0 0.898999 -1.151791 -1.420471 11 1 0 0.700571 -2.051603 0.064245 12 6 0 2.683413 -1.254100 -0.204628 13 1 0 2.964279 -1.300895 0.849112 14 1 0 3.175350 -0.389734 -0.648215 15 1 0 3.070948 -2.147608 -0.692416 16 8 0 -1.471882 -0.335832 -0.873107 17 8 0 -2.726301 -0.022667 -1.000373 18 8 0 1.024530 1.170653 -0.461626 19 8 0 0.753288 2.362759 0.270518 20 1 0 1.644342 2.656356 0.484682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089728 0.000000 3 H 1.770594 1.089637 0.000000 4 H 1.766156 1.087900 1.768950 0.000000 5 C 2.143521 1.514406 2.167856 2.141340 0.000000 6 H 2.487208 2.152903 3.068024 2.472702 1.088621 7 C 2.818185 2.548898 2.810558 3.478144 1.525524 8 H 2.493272 2.665557 2.964319 3.682614 2.122612 9 C 3.697415 3.246945 2.967688 4.184893 2.569588 10 H 4.425284 3.769040 3.510338 4.537867 2.875758 11 H 3.368912 2.855884 2.247077 3.761296 2.698915 12 C 4.702186 4.507416 4.181074 5.529880 3.909523 13 H 4.456509 4.505360 4.187946 5.582586 4.160410 14 H 5.310686 5.142843 4.992388 6.143136 4.281859 15 H 5.486821 5.201689 4.687549 6.181952 4.715956 16 O 3.371609 2.428642 2.720727 2.660536 1.455059 17 O 3.864117 2.919128 3.381455 2.637599 2.282587 18 O 4.022411 3.776721 4.170483 4.559330 2.431059 19 O 4.106731 4.117791 4.791144 4.776852 2.868726 20 H 4.679384 4.819783 5.415738 5.568893 3.670309 6 7 8 9 10 6 H 0.000000 7 C 2.143533 0.000000 8 H 2.549581 1.095942 0.000000 9 C 3.467298 1.523633 2.155648 0.000000 10 H 3.720138 2.137000 3.041597 1.090029 0.000000 11 H 3.745113 2.133162 2.559229 1.090548 1.747403 12 C 4.677141 2.538373 2.692547 1.522993 2.161683 13 H 4.880745 2.804340 2.512812 2.169503 3.072234 14 H 4.864648 2.806877 3.004507 2.167801 2.521683 15 H 5.575702 3.481133 3.711737 2.162785 2.497815 16 O 2.046702 2.396478 3.325038 2.816971 2.566413 17 O 2.412142 3.552017 4.373975 4.111501 3.820236 18 O 2.551112 1.420261 2.051376 2.343861 2.515728 19 O 2.441064 2.305924 2.451397 3.610449 3.902914 20 H 3.338749 2.809772 2.717109 3.944731 4.322861 11 12 13 14 15 11 H 0.000000 12 C 2.154058 0.000000 13 H 2.510767 1.091533 0.000000 14 H 3.064954 1.088991 1.765433 0.000000 15 H 2.490069 1.089255 1.761990 1.761526 0.000000 16 O 2.922679 4.307732 4.855607 4.652984 4.894128 17 O 4.122311 5.604876 6.118592 5.923533 6.182096 18 O 3.280918 2.949130 3.404294 2.663767 3.905374 19 O 4.419493 4.127083 4.318057 3.779771 5.161608 20 H 4.819995 4.104447 4.187467 3.592507 5.147702 16 17 18 19 20 16 O 0.000000 17 O 1.299167 0.000000 18 O 2.944637 3.972781 0.000000 19 O 3.679899 4.406014 1.425035 0.000000 20 H 4.528536 5.337141 1.867346 0.962311 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.130099 -0.584800 2.469942 2 6 0 -1.489499 -0.882345 1.485155 3 1 0 -1.182491 -1.910936 1.297925 4 1 0 -2.576522 -0.838822 1.488799 5 6 0 -0.945313 0.063684 0.435242 6 1 0 -1.277689 1.081920 0.629706 7 6 0 0.575691 0.050937 0.318597 8 1 0 0.975571 0.120926 1.336580 9 6 0 1.154469 -1.175061 -0.376672 10 1 0 0.883837 -1.135575 -1.431833 11 1 0 0.669868 -2.061159 0.034772 12 6 0 2.664745 -1.288191 -0.216124 13 1 0 2.943338 -1.359739 0.836830 14 1 0 3.170137 -0.422752 -0.642146 15 1 0 3.039663 -2.177676 -0.720832 16 8 0 -1.475445 -0.295226 -0.871410 17 8 0 -2.724878 0.039023 -0.994004 18 8 0 1.042493 1.165569 -0.427616 19 8 0 0.787940 2.347056 0.327378 20 1 0 1.682947 2.623104 0.548289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9256924 1.1271259 0.9193373 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 503.2876504372 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 = 503.2759081215 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.20D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p18.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000503 0.000093 0.000804 Ang= -0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.861866717 A.U. after 13 cycles NFock= 13 Conv=0.95D-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 -0.000003327 0.000003994 -0.000012378 2 6 0.000004635 0.000013595 0.000023605 3 1 -0.000009315 0.000050057 -0.000001887 4 1 0.000029275 0.000011098 -0.000013775 5 6 0.000021973 -0.000006721 0.000080051 6 1 0.000016561 -0.000050301 -0.000052024 7 6 -0.000112878 -0.000162675 0.000230553 8 1 0.000066047 0.000058087 -0.000047393 9 6 0.000081548 0.000048174 -0.000079425 10 1 0.000037046 0.000004009 0.000047594 11 1 0.000031621 0.000020456 0.000004691 12 6 0.000010388 0.000013601 0.000006341 13 1 -0.000015597 -0.000003111 -0.000030298 14 1 -0.000034568 -0.000026963 0.000008531 15 1 -0.000006670 -0.000003064 0.000005267 16 8 0.000415065 -0.000044644 0.000025568 17 8 -0.000564366 0.000106332 -0.000100760 18 8 0.000145566 0.000119698 -0.000109224 19 8 -0.000125010 -0.000064034 0.000058163 20 1 0.000012006 -0.000087591 -0.000043202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564366 RMS 0.000110949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000580367 RMS 0.000081182 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= -6.30D-06 DEPred=-7.26D-06 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 7.1149D-01 3.5096D-02 Trust test= 8.68D-01 RLast= 1.17D-02 DXMaxT set to 4.23D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00290 0.00298 0.00327 0.00413 0.00449 Eigenvalues --- 0.00708 0.01249 0.03475 0.04009 0.04046 Eigenvalues --- 0.04764 0.04789 0.05335 0.05487 0.05536 Eigenvalues --- 0.05577 0.05812 0.07592 0.07658 0.08408 Eigenvalues --- 0.12234 0.15951 0.15989 0.16000 0.16000 Eigenvalues --- 0.16010 0.16075 0.16251 0.17017 0.17519 Eigenvalues --- 0.19541 0.19936 0.21955 0.25148 0.27298 Eigenvalues --- 0.28949 0.29262 0.30049 0.32619 0.33612 Eigenvalues --- 0.33955 0.34015 0.34113 0.34147 0.34232 Eigenvalues --- 0.34251 0.34346 0.34446 0.35629 0.36159 Eigenvalues --- 0.38175 0.44201 0.50562 0.57928 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.03834271D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89902 0.10632 -0.00533 Iteration 1 RMS(Cart)= 0.00140468 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05929 -0.00001 -0.00005 0.00008 0.00003 2.05932 R2 2.05912 -0.00005 -0.00005 -0.00001 -0.00006 2.05906 R3 2.05583 -0.00003 -0.00004 0.00002 -0.00002 2.05581 R4 2.86181 -0.00006 0.00001 -0.00020 -0.00019 2.86162 R5 2.05720 -0.00006 -0.00004 -0.00008 -0.00012 2.05708 R6 2.88282 0.00009 0.00001 0.00025 0.00025 2.88308 R7 2.74966 0.00010 -0.00001 0.00032 0.00031 2.74997 R8 2.07103 -0.00001 -0.00007 0.00011 0.00004 2.07107 R9 2.87925 0.00001 0.00002 0.00001 0.00003 2.87928 R10 2.68390 0.00003 -0.00019 0.00052 0.00033 2.68423 R11 2.05986 -0.00006 -0.00003 -0.00008 -0.00011 2.05975 R12 2.06084 -0.00003 -0.00006 0.00007 0.00001 2.06085 R13 2.87804 -0.00005 0.00001 -0.00016 -0.00015 2.87789 R14 2.06270 -0.00003 -0.00005 0.00004 -0.00002 2.06268 R15 2.05789 -0.00004 -0.00005 0.00000 -0.00005 2.05785 R16 2.05839 0.00000 -0.00004 0.00010 0.00005 2.05845 R17 2.45507 0.00058 -0.00019 0.00131 0.00112 2.45619 R18 2.69293 -0.00010 -0.00004 -0.00002 -0.00006 2.69287 R19 1.81850 -0.00002 -0.00016 0.00033 0.00017 1.81867 A1 1.89664 0.00001 -0.00003 0.00016 0.00013 1.89676 A2 1.89187 0.00001 -0.00003 0.00013 0.00010 1.89197 A3 1.91499 0.00000 0.00002 -0.00004 -0.00002 1.91497 A4 1.89638 0.00002 -0.00002 0.00011 0.00009 1.89647 A5 1.94907 -0.00001 0.00000 -0.00007 -0.00007 1.94901 A6 1.91387 -0.00002 0.00005 -0.00027 -0.00022 1.91365 A7 1.92916 0.00001 -0.00006 -0.00005 -0.00012 1.92904 A8 1.98894 -0.00002 0.00001 0.00014 0.00015 1.98909 A9 1.91513 0.00000 0.00003 0.00024 0.00027 1.91540 A10 1.90275 -0.00002 0.00001 -0.00035 -0.00034 1.90241 A11 1.85448 -0.00005 -0.00013 -0.00036 -0.00049 1.85399 A12 1.86767 0.00007 0.00013 0.00036 0.00049 1.86817 A13 1.86736 0.00000 0.00000 0.00045 0.00044 1.86780 A14 2.00463 0.00017 0.00005 0.00083 0.00089 2.00552 A15 1.94048 -0.00009 -0.00002 -0.00052 -0.00054 1.93994 A16 1.91415 -0.00004 0.00003 0.00005 0.00008 1.91423 A17 1.89440 0.00000 -0.00009 -0.00054 -0.00063 1.89377 A18 1.84096 -0.00005 0.00001 -0.00034 -0.00034 1.84063 A19 1.89469 0.00000 0.00002 0.00006 0.00007 1.89477 A20 1.88898 0.00000 0.00003 -0.00006 -0.00004 1.88894 A21 1.96965 0.00003 0.00004 -0.00002 0.00003 1.96968 A22 1.85909 0.00001 -0.00005 0.00027 0.00022 1.85932 A23 1.92937 -0.00002 -0.00001 -0.00011 -0.00012 1.92926 A24 1.91827 -0.00002 -0.00003 -0.00013 -0.00015 1.91812 A25 1.93870 -0.00001 -0.00002 0.00002 0.00000 1.93870 A26 1.93900 -0.00002 0.00000 -0.00011 -0.00011 1.93889 A27 1.93172 0.00000 0.00008 -0.00020 -0.00012 1.93159 A28 1.88707 0.00002 -0.00004 0.00019 0.00015 1.88722 A29 1.88136 0.00000 0.00000 0.00001 0.00001 1.88137 A30 1.88384 0.00001 -0.00001 0.00011 0.00010 1.88394 A31 1.95160 0.00013 0.00020 -0.00002 0.00019 1.95179 A32 1.88978 -0.00032 -0.00035 -0.00033 -0.00069 1.88910 A33 1.76534 -0.00017 -0.00031 -0.00028 -0.00058 1.76476 D1 -1.05542 0.00000 -0.00013 0.00038 0.00025 -1.05517 D2 1.09442 -0.00003 -0.00015 -0.00002 -0.00017 1.09425 D3 -3.09503 0.00004 0.00005 0.00071 0.00076 -3.09428 D4 3.12367 -0.00001 -0.00011 0.00026 0.00015 3.12381 D5 -1.00967 -0.00004 -0.00013 -0.00014 -0.00028 -1.00995 D6 1.08406 0.00004 0.00007 0.00058 0.00065 1.08471 D7 1.02064 0.00000 -0.00012 0.00035 0.00023 1.02087 D8 -3.11270 -0.00003 -0.00015 -0.00005 -0.00020 -3.11290 D9 -1.01897 0.00004 0.00006 0.00067 0.00073 -1.01824 D10 -0.82718 -0.00001 0.00011 0.00027 0.00038 -0.82679 D11 1.30165 0.00004 0.00019 0.00120 0.00139 1.30304 D12 -2.89294 0.00004 0.00023 0.00095 0.00118 -2.89176 D13 1.33697 -0.00003 0.00005 0.00003 0.00008 1.33705 D14 -2.81739 0.00003 0.00013 0.00096 0.00109 -2.81630 D15 -0.72879 0.00002 0.00017 0.00070 0.00087 -0.72792 D16 -2.94743 -0.00005 -0.00002 -0.00038 -0.00040 -2.94783 D17 -0.81860 0.00000 0.00005 0.00055 0.00061 -0.81799 D18 1.27000 -0.00001 0.00009 0.00030 0.00039 1.27039 D19 1.28674 -0.00002 0.00027 -0.00215 -0.00187 1.28487 D20 -0.79922 -0.00001 0.00041 -0.00201 -0.00160 -0.80082 D21 -2.83027 0.00000 0.00039 -0.00160 -0.00121 -2.83147 D22 1.20508 -0.00003 0.00001 -0.00023 -0.00022 1.20486 D23 -0.80616 -0.00005 0.00005 -0.00055 -0.00050 -0.80666 D24 -2.93305 -0.00004 0.00004 -0.00034 -0.00030 -2.93335 D25 -2.97484 0.00005 0.00007 0.00096 0.00103 -2.97381 D26 1.29711 0.00003 0.00011 0.00064 0.00075 1.29786 D27 -0.82978 0.00004 0.00010 0.00085 0.00095 -0.82883 D28 -0.93793 0.00001 -0.00001 0.00016 0.00015 -0.93778 D29 -2.94917 -0.00001 0.00003 -0.00016 -0.00013 -2.94930 D30 1.20713 0.00000 0.00002 0.00005 0.00007 1.20720 D31 1.17807 -0.00008 0.00004 -0.00188 -0.00184 1.17623 D32 -0.87131 -0.00003 0.00011 -0.00179 -0.00169 -0.87300 D33 -2.92160 0.00005 0.00010 -0.00140 -0.00130 -2.92290 D34 1.04686 0.00000 -0.00002 -0.00020 -0.00022 1.04663 D35 -1.05446 0.00000 0.00005 -0.00038 -0.00034 -1.05480 D36 3.13613 0.00000 0.00001 -0.00031 -0.00030 3.13583 D37 -3.11072 0.00000 0.00002 -0.00022 -0.00020 -3.11092 D38 1.07114 0.00000 0.00009 -0.00040 -0.00031 1.07083 D39 -1.02145 0.00000 0.00006 -0.00033 -0.00027 -1.02172 D40 -1.06343 0.00000 -0.00007 -0.00002 -0.00009 -1.06352 D41 3.11843 0.00000 0.00000 -0.00020 -0.00020 3.11823 D42 1.02584 0.00000 -0.00003 -0.00013 -0.00016 1.02568 D43 1.95544 -0.00002 -0.00049 -0.00169 -0.00218 1.95325 Item Value Threshold Converged? Maximum Force 0.000580 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.005209 0.001800 NO RMS Displacement 0.001405 0.001200 NO Predicted change in Energy=-1.035081D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.118647 -0.553047 2.472931 2 6 0 -1.474906 -0.875690 1.494910 3 1 0 -1.153580 -1.903391 1.328117 4 1 0 -2.562418 -0.847352 1.499044 5 6 0 -0.945440 0.056306 0.425254 6 1 0 -1.291871 1.073427 0.599649 7 6 0 0.575593 0.063099 0.306725 8 1 0 0.976032 0.159222 1.322375 9 6 0 1.172334 -1.167015 -0.365750 10 1 0 0.900242 -1.151841 -1.421106 11 1 0 0.701816 -2.052356 0.063306 12 6 0 2.684234 -1.254080 -0.204987 13 1 0 2.964913 -1.301034 0.848786 14 1 0 3.175879 -0.389490 -0.648404 15 1 0 3.072006 -2.147452 -0.692896 16 8 0 -1.472563 -0.335770 -0.873241 17 8 0 -2.727777 -0.023036 -0.999755 18 8 0 1.024844 1.170083 -0.461648 19 8 0 0.751288 2.361579 0.270570 20 1 0 1.641955 2.654651 0.487439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089745 0.000000 3 H 1.770663 1.089605 0.000000 4 H 1.766224 1.087889 1.768972 0.000000 5 C 2.143429 1.514304 2.167694 2.141084 0.000000 6 H 2.486887 2.152685 3.067774 2.472365 1.088560 7 C 2.818250 2.549050 2.810759 3.478169 1.525659 8 H 2.493749 2.666066 2.964734 3.683073 2.123080 9 C 3.699143 3.248816 2.970069 4.186647 2.570441 10 H 4.426962 3.771039 3.513010 4.539824 2.876666 11 H 3.371692 2.858697 2.250429 3.764121 2.700170 12 C 4.703678 4.509021 4.183399 5.531411 3.910095 13 H 4.457891 4.506705 4.189819 5.583910 4.160843 14 H 5.311538 5.143927 4.994272 6.144040 4.282143 15 H 5.488730 5.203679 4.690376 6.183978 4.716638 16 O 3.371844 2.428921 2.721243 2.660307 1.455223 17 O 3.863905 2.918914 3.381246 2.636444 2.283347 18 O 4.021876 3.776514 4.170736 4.558816 2.430867 19 O 4.103911 4.115198 4.789248 4.773576 2.866547 20 H 4.674658 4.815925 5.412717 5.564542 3.667407 6 7 8 9 10 6 H 0.000000 7 C 2.143359 0.000000 8 H 2.549801 1.095964 0.000000 9 C 3.467547 1.523648 2.155737 0.000000 10 H 3.720300 2.137025 3.041598 1.089973 0.000000 11 H 3.746061 2.133152 2.559595 1.090553 1.747507 12 C 4.676979 2.538341 2.692250 1.522913 2.161486 13 H 4.880609 2.804201 2.512426 2.169424 3.072057 14 H 4.864006 2.806884 3.004061 2.167633 2.521264 15 H 5.575675 3.481071 3.711491 2.162645 2.497617 16 O 2.046434 2.397157 3.325863 2.818510 2.568333 17 O 2.412914 3.553387 4.375352 4.113577 3.822860 18 O 2.550071 1.420436 2.051088 2.343710 2.515436 19 O 2.437648 2.305468 2.450955 3.610146 3.902316 20 H 3.334696 2.808189 2.714358 3.943806 4.322275 11 12 13 14 15 11 H 0.000000 12 C 2.153882 0.000000 13 H 2.510592 1.091523 0.000000 14 H 3.064742 1.088967 1.765501 0.000000 15 H 2.489715 1.089283 1.762009 1.761590 0.000000 16 O 2.924332 4.309155 4.856780 4.654187 4.895694 17 O 4.124360 5.606869 6.120221 5.925445 6.184237 18 O 3.280860 2.948901 3.404046 2.663476 3.905175 19 O 4.419076 4.127399 4.318472 3.780415 5.161914 20 H 4.818679 4.104141 4.186673 3.593029 5.147662 16 17 18 19 20 16 O 0.000000 17 O 1.299757 0.000000 18 O 2.945174 3.974325 0.000000 19 O 3.678248 4.404998 1.425005 0.000000 20 H 4.527063 5.336320 1.866958 0.962399 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.130067 -0.582355 2.470312 2 6 0 -1.489228 -0.881351 1.485858 3 1 0 -1.182074 -1.910116 1.300015 4 1 0 -2.576241 -0.837818 1.489054 5 6 0 -0.945010 0.063237 0.434813 6 1 0 -1.277427 1.081634 0.628022 7 6 0 0.576159 0.050905 0.318497 8 1 0 0.976257 0.122108 1.336332 9 6 0 1.156683 -1.174495 -0.376406 10 1 0 0.886543 -1.135482 -1.431652 11 1 0 0.673101 -2.061117 0.035121 12 6 0 2.666950 -1.285828 -0.215275 13 1 0 2.945233 -1.356702 0.837796 14 1 0 3.171390 -0.419977 -0.641526 15 1 0 3.042948 -2.175145 -0.719535 16 8 0 -1.475472 -0.296692 -0.871607 17 8 0 -2.725969 0.035992 -0.993863 18 8 0 1.042135 1.165844 -0.428105 19 8 0 0.784126 2.346961 0.326237 20 1 0 1.678462 2.623323 0.549839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9265082 1.1265594 0.9191939 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 503.2568392365 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 = 503.2450976660 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.20D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p18.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000298 0.000037 -0.000457 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.861867681 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000007775 -0.000005466 -0.000026234 2 6 0.000002514 -0.000006489 0.000009232 3 1 0.000003778 0.000016996 0.000003466 4 1 0.000024062 -0.000004076 0.000005014 5 6 -0.000028955 0.000015239 0.000028384 6 1 0.000022689 -0.000020337 -0.000011080 7 6 -0.000085313 -0.000068989 0.000033195 8 1 -0.000011630 0.000001870 -0.000030345 9 6 -0.000026907 0.000016575 0.000009519 10 1 -0.000002221 0.000000837 0.000019890 11 1 -0.000000353 0.000011203 -0.000003951 12 6 0.000032326 -0.000002714 -0.000000586 13 1 -0.000005841 0.000001891 -0.000027526 14 1 -0.000010012 -0.000022014 0.000011265 15 1 -0.000002843 0.000016866 0.000012874 16 8 0.000028411 -0.000001538 -0.000014878 17 8 0.000026746 -0.000001770 0.000023870 18 8 0.000038428 0.000064120 -0.000038917 19 8 0.000099769 0.000018676 0.000028227 20 1 -0.000096873 -0.000030880 -0.000031419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099769 RMS 0.000030406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105361 RMS 0.000020591 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= -9.64D-07 DEPred=-1.04D-06 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 6.07D-03 DXNew= 7.1149D-01 1.8209D-02 Trust test= 9.31D-01 RLast= 6.07D-03 DXMaxT set to 4.23D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00290 0.00298 0.00327 0.00432 0.00450 Eigenvalues --- 0.00695 0.01274 0.03474 0.04000 0.04105 Eigenvalues --- 0.04731 0.04807 0.05397 0.05490 0.05537 Eigenvalues --- 0.05594 0.05814 0.07524 0.07670 0.08425 Eigenvalues --- 0.12236 0.15955 0.15989 0.16000 0.16006 Eigenvalues --- 0.16011 0.16099 0.16317 0.16977 0.17674 Eigenvalues --- 0.19686 0.20265 0.21915 0.25210 0.27294 Eigenvalues --- 0.28970 0.29423 0.30445 0.32539 0.33674 Eigenvalues --- 0.33940 0.33971 0.34134 0.34161 0.34235 Eigenvalues --- 0.34261 0.34343 0.34450 0.35529 0.35686 Eigenvalues --- 0.36996 0.43941 0.54191 0.56942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.79199337D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90512 0.08335 -0.00004 0.01157 Iteration 1 RMS(Cart)= 0.00042410 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05932 -0.00003 -0.00002 -0.00005 -0.00007 2.05925 R2 2.05906 -0.00002 -0.00002 -0.00003 -0.00005 2.05901 R3 2.05581 -0.00002 -0.00002 -0.00005 -0.00006 2.05575 R4 2.86162 -0.00002 -0.00002 -0.00002 -0.00004 2.86158 R5 2.05708 -0.00003 -0.00002 -0.00006 -0.00008 2.05700 R6 2.88308 -0.00007 -0.00004 -0.00014 -0.00018 2.88290 R7 2.74997 -0.00003 -0.00001 -0.00002 -0.00003 2.74995 R8 2.07107 -0.00003 -0.00003 -0.00006 -0.00009 2.07098 R9 2.87928 -0.00003 -0.00001 -0.00006 -0.00008 2.87920 R10 2.68423 0.00007 -0.00005 0.00022 0.00017 2.68440 R11 2.05975 -0.00002 -0.00001 -0.00004 -0.00005 2.05970 R12 2.06085 -0.00001 -0.00002 -0.00001 -0.00003 2.06082 R13 2.87789 0.00001 -0.00001 0.00007 0.00005 2.87794 R14 2.06268 -0.00003 -0.00002 -0.00006 -0.00008 2.06260 R15 2.05785 -0.00003 -0.00002 -0.00006 -0.00007 2.05778 R16 2.05845 -0.00002 -0.00002 -0.00003 -0.00005 2.05840 R17 2.45619 -0.00003 -0.00011 0.00013 0.00002 2.45620 R18 2.69287 -0.00001 0.00010 -0.00008 0.00001 2.69288 R19 1.81867 -0.00011 -0.00006 -0.00012 -0.00019 1.81849 A1 1.89676 0.00000 -0.00001 -0.00001 -0.00002 1.89674 A2 1.89197 0.00000 -0.00001 0.00000 0.00000 1.89197 A3 1.91497 0.00000 0.00000 -0.00003 -0.00003 1.91494 A4 1.89647 0.00000 0.00000 0.00003 0.00003 1.89650 A5 1.94901 -0.00001 0.00000 -0.00004 -0.00005 1.94896 A6 1.91365 0.00001 0.00002 0.00006 0.00008 1.91372 A7 1.92904 0.00001 0.00001 0.00018 0.00019 1.92924 A8 1.98909 -0.00002 -0.00002 -0.00010 -0.00012 1.98897 A9 1.91540 0.00002 -0.00004 0.00012 0.00008 1.91547 A10 1.90241 0.00001 0.00005 -0.00004 0.00001 1.90242 A11 1.85399 0.00000 -0.00001 0.00003 0.00002 1.85401 A12 1.86817 -0.00003 0.00000 -0.00019 -0.00019 1.86798 A13 1.86780 0.00000 -0.00002 0.00004 0.00002 1.86783 A14 2.00552 -0.00003 -0.00008 0.00001 -0.00007 2.00545 A15 1.93994 0.00003 0.00004 0.00009 0.00014 1.94007 A16 1.91423 0.00001 -0.00001 0.00000 -0.00001 1.91422 A17 1.89377 -0.00001 0.00001 -0.00012 -0.00011 1.89366 A18 1.84063 0.00000 0.00006 -0.00004 0.00002 1.84065 A19 1.89477 -0.00001 -0.00001 -0.00003 -0.00004 1.89473 A20 1.88894 -0.00001 0.00002 -0.00007 -0.00005 1.88889 A21 1.96968 0.00001 -0.00001 0.00009 0.00009 1.96976 A22 1.85932 0.00000 -0.00002 -0.00001 -0.00003 1.85928 A23 1.92926 0.00000 0.00001 0.00002 0.00002 1.92928 A24 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A25 1.93870 0.00000 -0.00001 -0.00001 -0.00001 1.93868 A26 1.93889 0.00000 0.00001 0.00001 0.00001 1.93891 A27 1.93159 0.00001 0.00001 0.00004 0.00005 1.93164 A28 1.88722 0.00000 -0.00002 0.00000 -0.00002 1.88720 A29 1.88137 0.00000 0.00001 -0.00004 -0.00003 1.88134 A30 1.88394 0.00000 0.00000 0.00000 0.00000 1.88394 A31 1.95179 -0.00005 0.00000 -0.00012 -0.00012 1.95167 A32 1.88910 -0.00001 0.00001 -0.00015 -0.00014 1.88896 A33 1.76476 0.00000 0.00000 -0.00011 -0.00011 1.76465 D1 -1.05517 0.00001 -0.00005 0.00035 0.00030 -1.05486 D2 1.09425 0.00001 0.00001 0.00037 0.00038 1.09463 D3 -3.09428 -0.00002 -0.00002 0.00014 0.00012 -3.09416 D4 3.12381 0.00001 -0.00004 0.00042 0.00039 3.12420 D5 -1.00995 0.00001 0.00003 0.00043 0.00046 -1.00949 D6 1.08471 -0.00001 -0.00001 0.00020 0.00020 1.08490 D7 1.02087 0.00001 -0.00004 0.00037 0.00033 1.02120 D8 -3.11290 0.00001 0.00002 0.00039 0.00041 -3.11249 D9 -1.01824 -0.00002 -0.00002 0.00016 0.00014 -1.01810 D10 -0.82679 0.00000 -0.00004 -0.00023 -0.00027 -0.82707 D11 1.30304 0.00000 -0.00012 -0.00019 -0.00031 1.30273 D12 -2.89176 0.00000 -0.00007 -0.00016 -0.00023 -2.89199 D13 1.33705 0.00001 0.00000 -0.00009 -0.00010 1.33695 D14 -2.81630 0.00000 -0.00008 -0.00006 -0.00014 -2.81644 D15 -0.72792 0.00000 -0.00003 -0.00003 -0.00006 -0.72798 D16 -2.94783 0.00000 0.00002 -0.00018 -0.00016 -2.94799 D17 -0.81799 -0.00001 -0.00006 -0.00014 -0.00020 -0.81820 D18 1.27039 -0.00001 -0.00001 -0.00011 -0.00012 1.27026 D19 1.28487 0.00001 0.00031 -0.00033 -0.00001 1.28485 D20 -0.80082 -0.00001 0.00032 -0.00062 -0.00030 -0.80112 D21 -2.83147 -0.00001 0.00026 -0.00050 -0.00023 -2.83171 D22 1.20486 0.00000 0.00004 0.00002 0.00006 1.20492 D23 -0.80666 0.00001 0.00006 0.00008 0.00014 -0.80652 D24 -2.93335 0.00001 0.00005 0.00008 0.00012 -2.93323 D25 -2.97381 0.00000 -0.00004 0.00007 0.00004 -2.97377 D26 1.29786 0.00000 -0.00002 0.00014 0.00012 1.29798 D27 -0.82883 0.00000 -0.00004 0.00013 0.00010 -0.82874 D28 -0.93778 -0.00001 0.00000 -0.00008 -0.00008 -0.93786 D29 -2.94930 0.00000 0.00001 -0.00001 0.00000 -2.94930 D30 1.20720 -0.00001 0.00000 -0.00002 -0.00002 1.20718 D31 1.17623 0.00002 0.00021 0.00013 0.00034 1.17658 D32 -0.87300 0.00000 0.00020 0.00011 0.00030 -0.87270 D33 -2.92290 0.00000 0.00018 0.00018 0.00035 -2.92254 D34 1.04663 0.00000 0.00001 -0.00014 -0.00013 1.04650 D35 -1.05480 0.00000 0.00003 -0.00013 -0.00011 -1.05490 D36 3.13583 0.00000 0.00002 -0.00016 -0.00014 3.13569 D37 -3.11092 0.00000 0.00000 -0.00010 -0.00010 -3.11102 D38 1.07083 0.00000 0.00002 -0.00010 -0.00008 1.07076 D39 -1.02172 0.00000 0.00001 -0.00013 -0.00011 -1.02184 D40 -1.06352 0.00000 -0.00002 -0.00011 -0.00013 -1.06365 D41 3.11823 0.00000 0.00000 -0.00010 -0.00010 3.11813 D42 1.02568 0.00000 -0.00001 -0.00013 -0.00014 1.02554 D43 1.95325 0.00001 0.00153 0.00032 0.00185 1.95511 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002209 0.001800 NO RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-7.210613D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.118735 -0.553335 2.472844 2 6 0 -1.474751 -0.875977 1.494777 3 1 0 -1.152935 -1.903481 1.327875 4 1 0 -2.562243 -0.848119 1.498820 5 6 0 -0.945500 0.056366 0.425347 6 1 0 -1.291963 1.073412 0.599848 7 6 0 0.575438 0.063230 0.306801 8 1 0 0.975894 0.159356 1.322393 9 6 0 1.172117 -1.166883 -0.365639 10 1 0 0.900016 -1.151676 -1.420963 11 1 0 0.701480 -2.052153 0.063391 12 6 0 2.684031 -1.254164 -0.204861 13 1 0 2.964676 -1.301045 0.848882 14 1 0 3.175805 -0.389722 -0.648327 15 1 0 3.071707 -2.147619 -0.692634 16 8 0 -1.472370 -0.335523 -0.873292 17 8 0 -2.727670 -0.023061 -0.999713 18 8 0 1.024841 1.170282 -0.461549 19 8 0 0.751662 2.361637 0.271053 20 1 0 1.642434 2.655289 0.486269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089706 0.000000 3 H 1.770598 1.089581 0.000000 4 H 1.766164 1.087856 1.768943 0.000000 5 C 2.143359 1.514283 2.167623 2.141097 0.000000 6 H 2.486851 2.152772 3.067775 2.472659 1.088517 7 C 2.818176 2.548857 2.810306 3.478003 1.525566 8 H 2.493780 2.665950 2.964328 3.683007 2.122982 9 C 3.698842 3.248336 2.969248 4.186080 2.570272 10 H 4.426635 3.770553 3.512254 4.539220 2.876484 11 H 3.371216 2.858012 2.249417 3.763248 2.699890 12 C 4.703434 4.508576 4.182487 5.530894 3.910005 13 H 4.457642 4.506260 4.188924 5.583404 4.160700 14 H 5.311454 5.143638 4.993479 6.143741 4.282163 15 H 5.488333 5.203088 4.689314 6.183249 4.716502 16 O 3.371814 2.428961 2.721336 2.660356 1.455209 17 O 3.863744 2.918862 3.381337 2.636428 2.283252 18 O 4.021994 3.776553 4.170464 4.558965 2.430974 19 O 4.104063 4.115406 4.789113 4.774088 2.866782 20 H 4.676088 4.817029 5.413388 5.565827 3.668175 6 7 8 9 10 6 H 0.000000 7 C 2.143253 0.000000 8 H 2.549656 1.095916 0.000000 9 C 3.467388 1.523607 2.155658 0.000000 10 H 3.720143 2.136940 3.041474 1.089945 0.000000 11 H 3.745765 2.133068 2.559523 1.090537 1.747451 12 C 4.676932 2.538402 2.692261 1.522941 2.161507 13 H 4.880476 2.804204 2.512417 2.169407 3.072024 14 H 4.864119 2.807016 3.004135 2.167638 2.521260 15 H 5.575587 3.481104 3.711455 2.162686 2.497721 16 O 2.046408 2.396902 3.325648 2.818189 2.567931 17 O 2.412904 3.553160 4.375139 4.113237 3.822477 18 O 2.550202 1.420524 2.051052 2.343764 2.515461 19 O 2.438039 2.305431 2.450641 3.610071 3.902345 20 H 3.335554 2.808818 2.715338 3.944102 4.322233 11 12 13 14 15 11 H 0.000000 12 C 2.153893 0.000000 13 H 2.510621 1.091483 0.000000 14 H 3.064719 1.088928 1.765424 0.000000 15 H 2.489712 1.089256 1.761936 1.761535 0.000000 16 O 2.924007 4.308871 4.856491 4.653931 4.895403 17 O 4.123890 5.606595 6.119915 5.925279 6.183916 18 O 3.280886 2.949023 3.404064 2.663671 3.905321 19 O 4.418958 4.127294 4.318166 3.780437 5.161850 20 H 4.819152 4.104437 4.187170 3.593136 5.147870 16 17 18 19 20 16 O 0.000000 17 O 1.299766 0.000000 18 O 2.945003 3.974296 0.000000 19 O 3.678385 4.405382 1.425012 0.000000 20 H 4.527181 5.336620 1.866822 0.962301 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.130133 -0.582503 2.470214 2 6 0 -1.489152 -0.881451 1.485737 3 1 0 -1.181669 -1.910071 1.299775 4 1 0 -2.576145 -0.838236 1.488897 5 6 0 -0.945066 0.063398 0.434888 6 1 0 -1.277354 1.081768 0.628216 7 6 0 0.576000 0.050911 0.318467 8 1 0 0.976186 0.122063 1.336220 9 6 0 1.156239 -1.174576 -0.376430 10 1 0 0.886035 -1.135495 -1.431628 11 1 0 0.672431 -2.061051 0.035104 12 6 0 2.666510 -1.286349 -0.215377 13 1 0 2.944812 -1.357187 0.837650 14 1 0 3.171180 -0.420722 -0.641713 15 1 0 3.042249 -2.175808 -0.719521 16 8 0 -1.475402 -0.296272 -0.871640 17 8 0 -2.725948 0.036324 -0.993735 18 8 0 1.042251 1.165843 -0.428143 19 8 0 0.784835 2.346849 0.326590 20 1 0 1.679341 2.623689 0.548498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9264274 1.1266626 0.9192271 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 503.2648513631 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 = 503.2531099273 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.20D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p18.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000037 -0.000018 0.000084 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.861867759 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000003 0.000002204 -0.000002636 2 6 0.000000936 0.000002449 -0.000000299 3 1 0.000000524 0.000003144 0.000002984 4 1 0.000003099 -0.000000979 0.000002218 5 6 -0.000003423 -0.000002294 -0.000008951 6 1 0.000001344 0.000001039 0.000001005 7 6 -0.000002227 -0.000033503 0.000019605 8 1 -0.000001491 0.000005970 -0.000006972 9 6 -0.000003248 0.000005009 0.000004496 10 1 0.000000035 -0.000002529 -0.000000240 11 1 0.000003465 -0.000000204 -0.000003341 12 6 -0.000000805 -0.000000500 -0.000001206 13 1 -0.000000708 0.000001471 -0.000001325 14 1 -0.000001128 -0.000000648 -0.000000148 15 1 -0.000003070 0.000002185 0.000001536 16 8 -0.000016686 0.000009815 0.000000197 17 8 0.000022537 -0.000008748 0.000006422 18 8 0.000000317 0.000013233 -0.000012233 19 8 0.000015377 0.000004862 0.000002527 20 1 -0.000014853 -0.000001976 -0.000003637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033503 RMS 0.000007845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024557 RMS 0.000004310 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.77D-08 DEPred=-7.21D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.39D-03 DXMaxT set to 4.23D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00292 0.00298 0.00326 0.00434 0.00457 Eigenvalues --- 0.00664 0.01269 0.03476 0.03971 0.04158 Eigenvalues --- 0.04686 0.04798 0.05400 0.05487 0.05538 Eigenvalues --- 0.05587 0.05818 0.07591 0.07713 0.08498 Eigenvalues --- 0.12231 0.15879 0.15971 0.15998 0.16002 Eigenvalues --- 0.16040 0.16124 0.16259 0.16841 0.17935 Eigenvalues --- 0.19565 0.20327 0.22206 0.24845 0.27246 Eigenvalues --- 0.28968 0.29607 0.30783 0.32474 0.33595 Eigenvalues --- 0.33969 0.34022 0.34051 0.34147 0.34206 Eigenvalues --- 0.34246 0.34320 0.34350 0.34524 0.35770 Eigenvalues --- 0.36653 0.44004 0.51725 0.57613 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07584 -0.07075 -0.00590 0.00115 -0.00035 Iteration 1 RMS(Cart)= 0.00021803 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05925 0.00000 -0.00001 -0.00001 -0.00001 2.05923 R2 2.05901 0.00000 0.00000 -0.00001 -0.00001 2.05900 R3 2.05575 0.00000 0.00000 -0.00001 -0.00001 2.05574 R4 2.86158 -0.00001 0.00000 -0.00002 -0.00002 2.86156 R5 2.05700 0.00000 -0.00001 0.00000 0.00000 2.05700 R6 2.88290 -0.00001 -0.00001 -0.00003 -0.00004 2.88286 R7 2.74995 -0.00001 0.00000 -0.00003 -0.00003 2.74992 R8 2.07098 -0.00001 -0.00001 -0.00002 -0.00002 2.07096 R9 2.87920 -0.00001 -0.00001 -0.00002 -0.00003 2.87917 R10 2.68440 0.00002 0.00001 0.00006 0.00007 2.68447 R11 2.05970 0.00000 0.00000 0.00000 0.00000 2.05969 R12 2.06082 0.00000 0.00000 -0.00001 -0.00001 2.06080 R13 2.87794 -0.00001 0.00000 -0.00002 -0.00002 2.87792 R14 2.06260 0.00000 -0.00001 0.00000 -0.00001 2.06260 R15 2.05778 0.00000 -0.00001 0.00000 -0.00001 2.05777 R16 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05838 R17 2.45620 -0.00002 0.00000 -0.00004 -0.00003 2.45617 R18 2.69288 0.00000 0.00000 0.00000 -0.00001 2.69288 R19 1.81849 -0.00001 -0.00001 -0.00003 -0.00004 1.81845 A1 1.89674 0.00000 0.00000 0.00000 0.00000 1.89674 A2 1.89197 0.00000 0.00000 0.00000 0.00000 1.89197 A3 1.91494 0.00000 0.00000 -0.00003 -0.00003 1.91491 A4 1.89650 0.00000 0.00000 0.00001 0.00001 1.89651 A5 1.94896 0.00000 0.00000 0.00001 0.00001 1.94896 A6 1.91372 0.00000 0.00001 0.00002 0.00003 1.91375 A7 1.92924 0.00000 0.00001 -0.00002 0.00000 1.92923 A8 1.98897 0.00000 -0.00001 -0.00002 -0.00003 1.98894 A9 1.91547 0.00000 0.00001 0.00004 0.00005 1.91552 A10 1.90242 0.00000 0.00000 -0.00001 -0.00001 1.90241 A11 1.85401 0.00000 0.00000 0.00002 0.00002 1.85403 A12 1.86798 0.00000 -0.00001 -0.00001 -0.00002 1.86796 A13 1.86783 0.00000 0.00000 0.00002 0.00002 1.86785 A14 2.00545 0.00000 0.00000 0.00002 0.00002 2.00547 A15 1.94007 -0.00001 0.00001 -0.00005 -0.00005 1.94003 A16 1.91422 0.00000 0.00000 0.00006 0.00006 1.91428 A17 1.89366 0.00000 -0.00001 -0.00005 -0.00006 1.89361 A18 1.84065 0.00000 0.00000 0.00000 0.00000 1.84064 A19 1.89473 0.00000 0.00000 0.00001 0.00001 1.89474 A20 1.88889 0.00000 0.00000 0.00004 0.00004 1.88893 A21 1.96976 0.00000 0.00001 -0.00002 -0.00001 1.96975 A22 1.85928 0.00000 0.00000 -0.00002 -0.00002 1.85927 A23 1.92928 0.00000 0.00000 -0.00001 -0.00001 1.92927 A24 1.91812 0.00000 0.00000 -0.00001 -0.00001 1.91811 A25 1.93868 0.00000 0.00000 -0.00001 -0.00001 1.93868 A26 1.93891 0.00000 0.00000 0.00000 0.00000 1.93891 A27 1.93164 0.00000 0.00000 -0.00002 -0.00001 1.93163 A28 1.88720 0.00000 0.00000 0.00000 0.00000 1.88720 A29 1.88134 0.00000 0.00000 0.00001 0.00000 1.88134 A30 1.88394 0.00000 0.00000 0.00001 0.00001 1.88395 A31 1.95167 -0.00001 -0.00001 -0.00003 -0.00003 1.95164 A32 1.88896 0.00000 -0.00002 0.00001 -0.00001 1.88895 A33 1.76465 0.00001 -0.00001 0.00005 0.00004 1.76469 D1 -1.05486 0.00000 0.00002 0.00015 0.00018 -1.05469 D2 1.09463 0.00000 0.00003 0.00011 0.00014 1.09477 D3 -3.09416 0.00000 0.00001 0.00012 0.00013 -3.09403 D4 3.12420 0.00000 0.00003 0.00017 0.00020 3.12440 D5 -1.00949 0.00000 0.00003 0.00013 0.00016 -1.00933 D6 1.08490 0.00000 0.00002 0.00013 0.00015 1.08506 D7 1.02120 0.00000 0.00003 0.00014 0.00017 1.02137 D8 -3.11249 0.00000 0.00003 0.00010 0.00013 -3.11236 D9 -1.01810 0.00000 0.00001 0.00011 0.00012 -1.01798 D10 -0.82707 0.00000 -0.00002 0.00020 0.00019 -0.82688 D11 1.30273 0.00000 -0.00001 0.00031 0.00029 1.30302 D12 -2.89199 0.00000 -0.00001 0.00028 0.00027 -2.89173 D13 1.33695 0.00000 -0.00001 0.00016 0.00015 1.33711 D14 -2.81644 0.00000 0.00000 0.00026 0.00026 -2.81618 D15 -0.72798 0.00000 0.00000 0.00023 0.00023 -0.72774 D16 -2.94799 0.00000 -0.00001 0.00017 0.00016 -2.94783 D17 -0.81820 0.00000 -0.00001 0.00028 0.00026 -0.81793 D18 1.27026 0.00000 -0.00001 0.00025 0.00024 1.27050 D19 1.28485 0.00000 -0.00001 -0.00035 -0.00036 1.28449 D20 -0.80112 0.00000 -0.00003 -0.00036 -0.00039 -0.80151 D21 -2.83171 0.00000 -0.00002 -0.00036 -0.00038 -2.83209 D22 1.20492 0.00000 0.00000 -0.00002 -0.00001 1.20491 D23 -0.80652 0.00000 0.00001 -0.00003 -0.00002 -0.80653 D24 -2.93323 0.00000 0.00001 -0.00003 -0.00002 -2.93325 D25 -2.97377 0.00000 0.00001 0.00007 0.00008 -2.97369 D26 1.29798 0.00000 0.00001 0.00006 0.00007 1.29805 D27 -0.82874 0.00000 0.00001 0.00006 0.00007 -0.82867 D28 -0.93786 0.00000 -0.00001 0.00004 0.00004 -0.93782 D29 -2.94930 0.00000 0.00000 0.00003 0.00003 -2.94927 D30 1.20718 0.00000 0.00000 0.00003 0.00003 1.20720 D31 1.17658 0.00000 0.00002 0.00001 0.00003 1.17660 D32 -0.87270 0.00000 0.00001 0.00005 0.00006 -0.87264 D33 -2.92254 0.00000 0.00002 0.00000 0.00002 -2.92252 D34 1.04650 0.00000 -0.00001 -0.00003 -0.00004 1.04646 D35 -1.05490 0.00000 -0.00001 -0.00003 -0.00004 -1.05494 D36 3.13569 0.00000 -0.00001 -0.00003 -0.00005 3.13564 D37 -3.11102 0.00000 -0.00001 -0.00003 -0.00004 -3.11106 D38 1.07076 0.00000 -0.00001 -0.00003 -0.00004 1.07072 D39 -1.02184 0.00000 -0.00001 -0.00004 -0.00004 -1.02188 D40 -1.06365 0.00000 -0.00001 -0.00006 -0.00007 -1.06372 D41 3.11813 0.00000 -0.00001 -0.00006 -0.00007 3.11806 D42 1.02554 0.00000 -0.00001 -0.00007 -0.00008 1.02546 D43 1.95511 0.00000 0.00009 -0.00023 -0.00014 1.95497 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001069 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-5.888252D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5143 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0885 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5256 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4552 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0959 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5236 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4205 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0905 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5229 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0915 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0889 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0893 -DE/DX = 0.0 ! ! R17 R(16,17) 1.2998 -DE/DX = 0.0 ! ! R18 R(18,19) 1.425 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9623 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6753 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.402 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.7181 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6615 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.667 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.6483 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.5371 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.9597 -DE/DX = 0.0 ! ! A9 A(2,5,16) 109.7486 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.0006 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.2269 -DE/DX = 0.0 ! ! A12 A(7,5,16) 107.0272 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.0186 -DE/DX = 0.0 ! ! A14 A(5,7,9) 114.904 -DE/DX = 0.0 ! ! A15 A(5,7,18) 111.158 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.6768 -DE/DX = 0.0 ! ! A17 A(8,7,18) 108.499 -DE/DX = 0.0 ! ! A18 A(9,7,18) 105.4613 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.5599 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.2256 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.859 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.5291 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.5397 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.9003 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.0783 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.0912 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.675 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.1283 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.7928 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9415 -DE/DX = 0.0 ! ! A31 A(5,16,17) 111.8225 -DE/DX = 0.0 ! ! A32 A(7,18,19) 108.2293 -DE/DX = 0.0 ! ! A33 A(18,19,20) 101.1071 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -60.4393 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 62.7177 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -177.2823 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 179.0035 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -57.8395 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 62.1605 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 58.5104 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -178.3326 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -58.3326 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -47.3873 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 74.6411 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) -165.6991 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 76.6017 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -161.3699 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -41.7101 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -168.9075 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -46.8791 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) 72.7807 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 73.6165 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -45.9007 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -162.2448 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 69.0369 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -46.21 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -168.0616 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -170.3845 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 74.3685 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -47.4831 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) -53.7354 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) -168.9823 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) 69.1661 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) 67.4128 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) -50.002 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) -167.4494 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 59.9601 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -60.4415 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) 179.6617 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -178.2485 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 61.3498 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -58.547 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -60.9425 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 178.6559 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 58.759 -DE/DX = 0.0 ! ! D43 D(7,18,19,20) 112.0193 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.118735 -0.553335 2.472844 2 6 0 -1.474751 -0.875977 1.494777 3 1 0 -1.152935 -1.903481 1.327875 4 1 0 -2.562243 -0.848119 1.498820 5 6 0 -0.945500 0.056366 0.425347 6 1 0 -1.291963 1.073412 0.599848 7 6 0 0.575438 0.063230 0.306801 8 1 0 0.975894 0.159356 1.322393 9 6 0 1.172117 -1.166883 -0.365639 10 1 0 0.900016 -1.151676 -1.420963 11 1 0 0.701480 -2.052153 0.063391 12 6 0 2.684031 -1.254164 -0.204861 13 1 0 2.964676 -1.301045 0.848882 14 1 0 3.175805 -0.389722 -0.648327 15 1 0 3.071707 -2.147619 -0.692634 16 8 0 -1.472370 -0.335523 -0.873292 17 8 0 -2.727670 -0.023061 -0.999713 18 8 0 1.024841 1.170282 -0.461549 19 8 0 0.751662 2.361637 0.271053 20 1 0 1.642434 2.655289 0.486269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089706 0.000000 3 H 1.770598 1.089581 0.000000 4 H 1.766164 1.087856 1.768943 0.000000 5 C 2.143359 1.514283 2.167623 2.141097 0.000000 6 H 2.486851 2.152772 3.067775 2.472659 1.088517 7 C 2.818176 2.548857 2.810306 3.478003 1.525566 8 H 2.493780 2.665950 2.964328 3.683007 2.122982 9 C 3.698842 3.248336 2.969248 4.186080 2.570272 10 H 4.426635 3.770553 3.512254 4.539220 2.876484 11 H 3.371216 2.858012 2.249417 3.763248 2.699890 12 C 4.703434 4.508576 4.182487 5.530894 3.910005 13 H 4.457642 4.506260 4.188924 5.583404 4.160700 14 H 5.311454 5.143638 4.993479 6.143741 4.282163 15 H 5.488333 5.203088 4.689314 6.183249 4.716502 16 O 3.371814 2.428961 2.721336 2.660356 1.455209 17 O 3.863744 2.918862 3.381337 2.636428 2.283252 18 O 4.021994 3.776553 4.170464 4.558965 2.430974 19 O 4.104063 4.115406 4.789113 4.774088 2.866782 20 H 4.676088 4.817029 5.413388 5.565827 3.668175 6 7 8 9 10 6 H 0.000000 7 C 2.143253 0.000000 8 H 2.549656 1.095916 0.000000 9 C 3.467388 1.523607 2.155658 0.000000 10 H 3.720143 2.136940 3.041474 1.089945 0.000000 11 H 3.745765 2.133068 2.559523 1.090537 1.747451 12 C 4.676932 2.538402 2.692261 1.522941 2.161507 13 H 4.880476 2.804204 2.512417 2.169407 3.072024 14 H 4.864119 2.807016 3.004135 2.167638 2.521260 15 H 5.575587 3.481104 3.711455 2.162686 2.497721 16 O 2.046408 2.396902 3.325648 2.818189 2.567931 17 O 2.412904 3.553160 4.375139 4.113237 3.822477 18 O 2.550202 1.420524 2.051052 2.343764 2.515461 19 O 2.438039 2.305431 2.450641 3.610071 3.902345 20 H 3.335554 2.808818 2.715338 3.944102 4.322233 11 12 13 14 15 11 H 0.000000 12 C 2.153893 0.000000 13 H 2.510621 1.091483 0.000000 14 H 3.064719 1.088928 1.765424 0.000000 15 H 2.489712 1.089256 1.761936 1.761535 0.000000 16 O 2.924007 4.308871 4.856491 4.653931 4.895403 17 O 4.123890 5.606595 6.119915 5.925279 6.183916 18 O 3.280886 2.949023 3.404064 2.663671 3.905321 19 O 4.418958 4.127294 4.318166 3.780437 5.161850 20 H 4.819152 4.104437 4.187170 3.593136 5.147870 16 17 18 19 20 16 O 0.000000 17 O 1.299766 0.000000 18 O 2.945003 3.974296 0.000000 19 O 3.678385 4.405382 1.425012 0.000000 20 H 4.527181 5.336620 1.866822 0.962301 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.130133 -0.582503 2.470214 2 6 0 -1.489152 -0.881451 1.485737 3 1 0 -1.181669 -1.910071 1.299775 4 1 0 -2.576145 -0.838236 1.488897 5 6 0 -0.945066 0.063398 0.434888 6 1 0 -1.277354 1.081768 0.628216 7 6 0 0.576000 0.050911 0.318467 8 1 0 0.976186 0.122063 1.336220 9 6 0 1.156239 -1.174576 -0.376430 10 1 0 0.886035 -1.135495 -1.431628 11 1 0 0.672431 -2.061051 0.035104 12 6 0 2.666510 -1.286349 -0.215377 13 1 0 2.944812 -1.357187 0.837650 14 1 0 3.171180 -0.420722 -0.641713 15 1 0 3.042249 -2.175808 -0.719521 16 8 0 -1.475402 -0.296272 -0.871640 17 8 0 -2.725948 0.036324 -0.993735 18 8 0 1.042251 1.165843 -0.428143 19 8 0 0.784835 2.346849 0.326590 20 1 0 1.679341 2.623689 0.548498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9264274 1.1266626 0.9192271 ********************************************************************** 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 -- -19.36914 -19.32366 -19.32101 -19.31798 -10.35762 Alpha occ. eigenvalues -- -10.35483 -10.29807 -10.29357 -10.28274 -1.30507 Alpha occ. eigenvalues -- -1.24858 -1.03871 -0.98411 -0.89038 -0.86169 Alpha occ. eigenvalues -- -0.78818 -0.73156 -0.68740 -0.64700 -0.61751 Alpha occ. eigenvalues -- -0.60638 -0.58596 -0.57799 -0.54716 -0.53602 Alpha occ. eigenvalues -- -0.52382 -0.49487 -0.49253 -0.48244 -0.47161 Alpha occ. eigenvalues -- -0.45223 -0.43622 -0.42891 -0.40074 -0.37120 Alpha occ. eigenvalues -- -0.36058 -0.35912 Alpha virt. eigenvalues -- 0.02492 0.03307 0.03519 0.04371 0.05282 Alpha virt. eigenvalues -- 0.05408 0.05820 0.06439 0.07154 0.07598 Alpha virt. eigenvalues -- 0.08168 0.09787 0.10419 0.10485 0.11136 Alpha virt. eigenvalues -- 0.11520 0.11843 0.12111 0.12814 0.12978 Alpha virt. eigenvalues -- 0.13709 0.13920 0.14755 0.15169 0.15273 Alpha virt. eigenvalues -- 0.15451 0.16114 0.16776 0.16973 0.18035 Alpha virt. eigenvalues -- 0.18449 0.19046 0.19258 0.20140 0.20753 Alpha virt. eigenvalues -- 0.21358 0.21622 0.22113 0.22442 0.23095 Alpha virt. eigenvalues -- 0.23390 0.24343 0.24981 0.25232 0.25267 Alpha virt. eigenvalues -- 0.26050 0.26134 0.27106 0.27736 0.28153 Alpha virt. eigenvalues -- 0.28736 0.28805 0.29913 0.30562 0.31318 Alpha virt. eigenvalues -- 0.31638 0.31962 0.32674 0.32918 0.33172 Alpha virt. eigenvalues -- 0.33653 0.34025 0.34443 0.34887 0.35656 Alpha virt. eigenvalues -- 0.36162 0.36567 0.36769 0.37240 0.38329 Alpha virt. eigenvalues -- 0.38552 0.38597 0.39235 0.39592 0.40509 Alpha virt. eigenvalues -- 0.40853 0.41007 0.41423 0.42009 0.42575 Alpha virt. eigenvalues -- 0.42761 0.43137 0.43440 0.44506 0.44712 Alpha virt. eigenvalues -- 0.45466 0.45752 0.46300 0.46898 0.47272 Alpha virt. eigenvalues -- 0.47660 0.48340 0.48521 0.48941 0.50053 Alpha virt. eigenvalues -- 0.50622 0.50929 0.51196 0.52385 0.52650 Alpha virt. eigenvalues -- 0.53369 0.54300 0.54473 0.54777 0.55569 Alpha virt. eigenvalues -- 0.56240 0.56521 0.57488 0.58365 0.59224 Alpha virt. eigenvalues -- 0.59412 0.59680 0.60688 0.61670 0.62239 Alpha virt. eigenvalues -- 0.62597 0.63081 0.63808 0.64176 0.65221 Alpha virt. eigenvalues -- 0.66497 0.67060 0.68676 0.69097 0.69766 Alpha virt. eigenvalues -- 0.70835 0.71171 0.71619 0.72401 0.73151 Alpha virt. eigenvalues -- 0.73360 0.74833 0.75718 0.75883 0.76623 Alpha virt. eigenvalues -- 0.77370 0.78556 0.78898 0.79169 0.79914 Alpha virt. eigenvalues -- 0.80775 0.81290 0.82011 0.82158 0.82778 Alpha virt. eigenvalues -- 0.83022 0.83919 0.84153 0.84698 0.85525 Alpha virt. eigenvalues -- 0.86106 0.86665 0.87843 0.87958 0.88250 Alpha virt. eigenvalues -- 0.88866 0.89917 0.90408 0.91010 0.91150 Alpha virt. eigenvalues -- 0.91857 0.92593 0.93616 0.94615 0.95110 Alpha virt. eigenvalues -- 0.96205 0.96454 0.97081 0.97271 0.97525 Alpha virt. eigenvalues -- 0.98545 0.99187 0.99672 1.00885 1.01358 Alpha virt. eigenvalues -- 1.02067 1.02180 1.03408 1.03775 1.04632 Alpha virt. eigenvalues -- 1.05018 1.05108 1.05688 1.06555 1.07266 Alpha virt. eigenvalues -- 1.07888 1.08462 1.09781 1.10210 1.10968 Alpha virt. eigenvalues -- 1.11816 1.11982 1.12554 1.13028 1.14544 Alpha virt. eigenvalues -- 1.15300 1.15992 1.16996 1.17549 1.18110 Alpha virt. eigenvalues -- 1.19075 1.19836 1.20154 1.20807 1.22198 Alpha virt. eigenvalues -- 1.22984 1.23177 1.23830 1.24770 1.25654 Alpha virt. eigenvalues -- 1.26187 1.27498 1.28022 1.28651 1.29199 Alpha virt. eigenvalues -- 1.29879 1.31059 1.32589 1.33018 1.33952 Alpha virt. eigenvalues -- 1.35339 1.35892 1.36751 1.37806 1.38380 Alpha virt. eigenvalues -- 1.39047 1.40111 1.40912 1.41979 1.42095 Alpha virt. eigenvalues -- 1.42447 1.44277 1.45235 1.46832 1.47089 Alpha virt. eigenvalues -- 1.47237 1.47977 1.49083 1.49507 1.50593 Alpha virt. eigenvalues -- 1.51183 1.51535 1.52353 1.53209 1.53521 Alpha virt. eigenvalues -- 1.54012 1.54623 1.55805 1.57009 1.57534 Alpha virt. eigenvalues -- 1.57935 1.58068 1.59033 1.60070 1.60901 Alpha virt. eigenvalues -- 1.61491 1.62155 1.62611 1.63020 1.64404 Alpha virt. eigenvalues -- 1.65595 1.66160 1.66762 1.67042 1.67757 Alpha virt. eigenvalues -- 1.68530 1.69189 1.69812 1.71379 1.72963 Alpha virt. eigenvalues -- 1.74032 1.74595 1.75080 1.75279 1.76254 Alpha virt. eigenvalues -- 1.76658 1.78485 1.79207 1.80268 1.80771 Alpha virt. eigenvalues -- 1.81921 1.82303 1.83567 1.84338 1.84885 Alpha virt. eigenvalues -- 1.85559 1.86180 1.87431 1.88125 1.89583 Alpha virt. eigenvalues -- 1.90808 1.91814 1.92930 1.93961 1.94798 Alpha virt. eigenvalues -- 1.96900 1.97010 1.98349 2.00402 2.00882 Alpha virt. eigenvalues -- 2.01014 2.03169 2.03830 2.04995 2.05908 Alpha virt. eigenvalues -- 2.07635 2.08378 2.09284 2.10802 2.11366 Alpha virt. eigenvalues -- 2.11742 2.12588 2.12783 2.13157 2.14919 Alpha virt. eigenvalues -- 2.15882 2.16337 2.16730 2.17388 2.18450 Alpha virt. eigenvalues -- 2.19284 2.20754 2.21733 2.23498 2.24649 Alpha virt. eigenvalues -- 2.25638 2.26430 2.26940 2.27970 2.29761 Alpha virt. eigenvalues -- 2.30560 2.31594 2.33241 2.33308 2.33859 Alpha virt. eigenvalues -- 2.36887 2.38600 2.39122 2.39754 2.42953 Alpha virt. eigenvalues -- 2.43965 2.44609 2.46151 2.47267 2.48195 Alpha virt. eigenvalues -- 2.49789 2.51867 2.53637 2.55149 2.55653 Alpha virt. eigenvalues -- 2.57023 2.58831 2.61282 2.62391 2.63117 Alpha virt. eigenvalues -- 2.64390 2.67063 2.68409 2.70809 2.73367 Alpha virt. eigenvalues -- 2.74751 2.75820 2.77135 2.80354 2.82469 Alpha virt. eigenvalues -- 2.83300 2.83693 2.85742 2.88419 2.90681 Alpha virt. eigenvalues -- 2.91184 2.93320 2.95077 2.96458 2.97996 Alpha virt. eigenvalues -- 3.01643 3.03202 3.06790 3.08120 3.08683 Alpha virt. eigenvalues -- 3.12164 3.13506 3.14658 3.16967 3.19683 Alpha virt. eigenvalues -- 3.21305 3.22623 3.25293 3.26355 3.26896 Alpha virt. eigenvalues -- 3.28762 3.30433 3.32082 3.34812 3.36644 Alpha virt. eigenvalues -- 3.38170 3.38855 3.40903 3.41013 3.43407 Alpha virt. eigenvalues -- 3.43911 3.45331 3.45822 3.47806 3.47966 Alpha virt. eigenvalues -- 3.50258 3.50994 3.51645 3.53412 3.53522 Alpha virt. eigenvalues -- 3.56290 3.57605 3.57896 3.59134 3.60239 Alpha virt. eigenvalues -- 3.61145 3.62329 3.64209 3.66105 3.67743 Alpha virt. eigenvalues -- 3.68766 3.69949 3.71823 3.72490 3.73220 Alpha virt. eigenvalues -- 3.74406 3.75141 3.76802 3.78424 3.78824 Alpha virt. eigenvalues -- 3.80407 3.81445 3.82651 3.83536 3.85729 Alpha virt. eigenvalues -- 3.87541 3.88841 3.90236 3.92694 3.96067 Alpha virt. eigenvalues -- 3.96629 3.97758 3.98700 4.00335 4.02589 Alpha virt. eigenvalues -- 4.02694 4.03812 4.04408 4.05068 4.05776 Alpha virt. eigenvalues -- 4.07923 4.07970 4.10820 4.11443 4.12007 Alpha virt. eigenvalues -- 4.12870 4.14393 4.15834 4.18000 4.18901 Alpha virt. eigenvalues -- 4.20805 4.21284 4.24498 4.25570 4.26654 Alpha virt. eigenvalues -- 4.28454 4.29083 4.31085 4.32423 4.34372 Alpha virt. eigenvalues -- 4.37300 4.37514 4.39174 4.41582 4.43041 Alpha virt. eigenvalues -- 4.44043 4.46251 4.46998 4.47949 4.50286 Alpha virt. eigenvalues -- 4.51965 4.52554 4.53568 4.55559 4.56673 Alpha virt. eigenvalues -- 4.58792 4.60280 4.60864 4.62036 4.62633 Alpha virt. eigenvalues -- 4.65058 4.65764 4.66560 4.67889 4.69669 Alpha virt. eigenvalues -- 4.71869 4.75760 4.76507 4.78439 4.78807 Alpha virt. eigenvalues -- 4.81366 4.83905 4.85714 4.87093 4.90578 Alpha virt. eigenvalues -- 4.91915 4.92282 4.94664 4.95288 4.97258 Alpha virt. eigenvalues -- 4.99160 5.00081 5.00816 5.03738 5.04447 Alpha virt. eigenvalues -- 5.07932 5.08707 5.10241 5.11392 5.13745 Alpha virt. eigenvalues -- 5.14128 5.15449 5.16904 5.17768 5.18371 Alpha virt. eigenvalues -- 5.20093 5.21667 5.22793 5.24282 5.24871 Alpha virt. eigenvalues -- 5.26825 5.29121 5.31345 5.35741 5.38090 Alpha virt. eigenvalues -- 5.39730 5.42370 5.43837 5.44636 5.47188 Alpha virt. eigenvalues -- 5.51762 5.53686 5.54410 5.56949 5.58345 Alpha virt. eigenvalues -- 5.63253 5.66268 5.67555 5.70068 5.73260 Alpha virt. eigenvalues -- 5.75258 5.78300 5.80548 5.87290 5.88169 Alpha virt. eigenvalues -- 5.91930 5.94310 5.95440 5.96908 5.98822 Alpha virt. eigenvalues -- 6.00087 6.02625 6.05961 6.08612 6.10987 Alpha virt. eigenvalues -- 6.15780 6.21051 6.23169 6.26093 6.27740 Alpha virt. eigenvalues -- 6.29329 6.31790 6.34346 6.41665 6.43313 Alpha virt. eigenvalues -- 6.44772 6.48397 6.49756 6.51363 6.52738 Alpha virt. eigenvalues -- 6.56347 6.58071 6.59972 6.62602 6.65077 Alpha virt. eigenvalues -- 6.66385 6.69382 6.71262 6.72536 6.76120 Alpha virt. eigenvalues -- 6.78261 6.80053 6.82139 6.88669 6.91027 Alpha virt. eigenvalues -- 6.93460 6.96028 6.99269 7.01779 7.03543 Alpha virt. eigenvalues -- 7.07669 7.11397 7.14405 7.20149 7.21457 Alpha virt. eigenvalues -- 7.24886 7.25348 7.30128 7.31080 7.35065 Alpha virt. eigenvalues -- 7.41812 7.46234 7.51761 7.60871 7.72380 Alpha virt. eigenvalues -- 7.81326 7.84684 7.98497 8.22518 8.31940 Alpha virt. eigenvalues -- 8.37258 13.47075 15.11651 15.24205 15.65094 Alpha virt. eigenvalues -- 17.36914 17.54424 18.05733 18.25546 18.93312 Beta occ. eigenvalues -- -19.36023 -19.32365 -19.32101 -19.30115 -10.35761 Beta occ. eigenvalues -- -10.35517 -10.29808 -10.29331 -10.28274 -1.27689 Beta occ. eigenvalues -- -1.24837 -1.03723 -0.95920 -0.88588 -0.85065 Beta occ. eigenvalues -- -0.78682 -0.72866 -0.68297 -0.64446 -0.60235 Beta occ. eigenvalues -- -0.59959 -0.57873 -0.54560 -0.54142 -0.53349 Beta occ. eigenvalues -- -0.51633 -0.49130 -0.48621 -0.47730 -0.45399 Beta occ. eigenvalues -- -0.44616 -0.43591 -0.42438 -0.39994 -0.36795 Beta occ. eigenvalues -- -0.34306 Beta virt. eigenvalues -- -0.02720 0.02496 0.03315 0.03550 0.04394 Beta virt. eigenvalues -- 0.05299 0.05452 0.05846 0.06440 0.07251 Beta virt. eigenvalues -- 0.07602 0.08202 0.09797 0.10432 0.10504 Beta virt. eigenvalues -- 0.11154 0.11599 0.11954 0.12177 0.12841 Beta virt. eigenvalues -- 0.13013 0.13738 0.14083 0.14813 0.15248 Beta virt. eigenvalues -- 0.15337 0.15477 0.16161 0.16800 0.17047 Beta virt. eigenvalues -- 0.18158 0.18554 0.19071 0.19444 0.20215 Beta virt. eigenvalues -- 0.20902 0.21426 0.21663 0.22182 0.22721 Beta virt. eigenvalues -- 0.23179 0.23641 0.24595 0.25046 0.25264 Beta virt. eigenvalues -- 0.25352 0.26214 0.26391 0.27152 0.27805 Beta virt. eigenvalues -- 0.28280 0.28891 0.29054 0.29945 0.30628 Beta virt. eigenvalues -- 0.31368 0.31695 0.32177 0.32693 0.32930 Beta virt. eigenvalues -- 0.33265 0.33794 0.34036 0.34483 0.34953 Beta virt. eigenvalues -- 0.35682 0.36168 0.36607 0.36791 0.37282 Beta virt. eigenvalues -- 0.38360 0.38580 0.38670 0.39266 0.39609 Beta virt. eigenvalues -- 0.40531 0.40899 0.41013 0.41439 0.42013 Beta virt. eigenvalues -- 0.42591 0.42782 0.43165 0.43511 0.44538 Beta virt. eigenvalues -- 0.44782 0.45501 0.45770 0.46307 0.46893 Beta virt. eigenvalues -- 0.47350 0.47724 0.48364 0.48608 0.48945 Beta virt. eigenvalues -- 0.50070 0.50645 0.50971 0.51224 0.52406 Beta virt. eigenvalues -- 0.52729 0.53412 0.54312 0.54550 0.54834 Beta virt. eigenvalues -- 0.55582 0.56278 0.56529 0.57533 0.58381 Beta virt. eigenvalues -- 0.59232 0.59504 0.59772 0.60772 0.61736 Beta virt. eigenvalues -- 0.62257 0.62607 0.63122 0.63849 0.64220 Beta virt. eigenvalues -- 0.65268 0.66579 0.67095 0.68756 0.69174 Beta virt. eigenvalues -- 0.69778 0.70917 0.71274 0.71720 0.72444 Beta virt. eigenvalues -- 0.73205 0.73400 0.74932 0.75729 0.75951 Beta virt. eigenvalues -- 0.76907 0.77387 0.78584 0.78945 0.79452 Beta virt. eigenvalues -- 0.80052 0.80854 0.81408 0.82070 0.82407 Beta virt. eigenvalues -- 0.82914 0.83100 0.84035 0.84178 0.84806 Beta virt. eigenvalues -- 0.85661 0.86202 0.86706 0.87867 0.88017 Beta virt. eigenvalues -- 0.88338 0.88988 0.89946 0.90496 0.91065 Beta virt. eigenvalues -- 0.91181 0.91921 0.92619 0.93665 0.94709 Beta virt. eigenvalues -- 0.95207 0.96272 0.96513 0.97134 0.97344 Beta virt. eigenvalues -- 0.97569 0.98720 0.99341 0.99740 1.00909 Beta virt. eigenvalues -- 1.01421 1.02151 1.02363 1.03447 1.03824 Beta virt. eigenvalues -- 1.04687 1.05059 1.05239 1.05824 1.06601 Beta virt. eigenvalues -- 1.07305 1.07948 1.08497 1.09812 1.10281 Beta virt. eigenvalues -- 1.10979 1.11862 1.12024 1.12606 1.13078 Beta virt. eigenvalues -- 1.14578 1.15362 1.16003 1.17139 1.17561 Beta virt. eigenvalues -- 1.18153 1.19118 1.19867 1.20175 1.20816 Beta virt. eigenvalues -- 1.22226 1.23037 1.23267 1.23879 1.24904 Beta virt. eigenvalues -- 1.25693 1.26228 1.27530 1.28082 1.28660 Beta virt. eigenvalues -- 1.29233 1.29900 1.31089 1.32624 1.33084 Beta virt. eigenvalues -- 1.33995 1.35392 1.35925 1.36794 1.37943 Beta virt. eigenvalues -- 1.38470 1.39332 1.40413 1.40956 1.42099 Beta virt. eigenvalues -- 1.42393 1.42577 1.44281 1.45288 1.46947 Beta virt. eigenvalues -- 1.47122 1.47385 1.48033 1.49143 1.49566 Beta virt. eigenvalues -- 1.50737 1.51288 1.51590 1.52514 1.53234 Beta virt. eigenvalues -- 1.53555 1.54039 1.54712 1.55911 1.57120 Beta virt. eigenvalues -- 1.57636 1.58030 1.58148 1.59083 1.60138 Beta virt. eigenvalues -- 1.60928 1.61590 1.62325 1.62623 1.63060 Beta virt. eigenvalues -- 1.64444 1.65636 1.66197 1.66784 1.67143 Beta virt. eigenvalues -- 1.67800 1.68585 1.69319 1.69884 1.71466 Beta virt. eigenvalues -- 1.73031 1.74085 1.74660 1.75132 1.75407 Beta virt. eigenvalues -- 1.76316 1.76762 1.78518 1.79258 1.80302 Beta virt. eigenvalues -- 1.80887 1.81962 1.82375 1.83650 1.84454 Beta virt. eigenvalues -- 1.84972 1.85654 1.86335 1.87568 1.88295 Beta virt. eigenvalues -- 1.89678 1.90897 1.91906 1.93050 1.94025 Beta virt. eigenvalues -- 1.94888 1.96962 1.97098 1.98451 2.00490 Beta virt. eigenvalues -- 2.01027 2.01233 2.03511 2.04005 2.05306 Beta virt. eigenvalues -- 2.06228 2.07827 2.08591 2.09511 2.11082 Beta virt. eigenvalues -- 2.11498 2.12585 2.12739 2.12977 2.13735 Beta virt. eigenvalues -- 2.15152 2.16193 2.16670 2.16927 2.17537 Beta virt. eigenvalues -- 2.18783 2.19755 2.20986 2.21964 2.23889 Beta virt. eigenvalues -- 2.25050 2.25856 2.26732 2.27501 2.28272 Beta virt. eigenvalues -- 2.30603 2.30809 2.31654 2.33436 2.33516 Beta virt. eigenvalues -- 2.34104 2.37077 2.38774 2.39252 2.40087 Beta virt. eigenvalues -- 2.43143 2.44095 2.44822 2.46277 2.47468 Beta virt. eigenvalues -- 2.48385 2.50065 2.52172 2.53974 2.55491 Beta virt. eigenvalues -- 2.55828 2.57219 2.59159 2.61411 2.62654 Beta virt. eigenvalues -- 2.63223 2.64590 2.67307 2.68596 2.71018 Beta virt. eigenvalues -- 2.73697 2.74906 2.76040 2.77388 2.80580 Beta virt. eigenvalues -- 2.82555 2.83491 2.83968 2.86098 2.88696 Beta virt. eigenvalues -- 2.90733 2.91604 2.93494 2.95410 2.96772 Beta virt. eigenvalues -- 2.98246 3.01768 3.03388 3.07013 3.08306 Beta virt. eigenvalues -- 3.08756 3.12382 3.13599 3.14722 3.17261 Beta virt. eigenvalues -- 3.19849 3.21399 3.22819 3.25405 3.26648 Beta virt. eigenvalues -- 3.27311 3.28864 3.31031 3.32157 3.35034 Beta virt. eigenvalues -- 3.36854 3.38557 3.39101 3.41058 3.41166 Beta virt. eigenvalues -- 3.43446 3.43986 3.45434 3.45937 3.47879 Beta virt. eigenvalues -- 3.48050 3.50337 3.51059 3.51703 3.53482 Beta virt. eigenvalues -- 3.53654 3.56469 3.57667 3.57941 3.59165 Beta virt. eigenvalues -- 3.60287 3.61251 3.62434 3.64236 3.66261 Beta virt. eigenvalues -- 3.67854 3.68891 3.69981 3.71848 3.72552 Beta virt. eigenvalues -- 3.73253 3.74452 3.75168 3.76854 3.78542 Beta virt. eigenvalues -- 3.78838 3.80517 3.81461 3.82690 3.83667 Beta virt. eigenvalues -- 3.85806 3.87620 3.88922 3.90290 3.92824 Beta virt. eigenvalues -- 3.96112 3.96715 3.97819 3.98755 4.00372 Beta virt. eigenvalues -- 4.02711 4.02769 4.03868 4.04431 4.05172 Beta virt. eigenvalues -- 4.05802 4.08049 4.08110 4.10990 4.11483 Beta virt. eigenvalues -- 4.12041 4.13004 4.14457 4.15963 4.18128 Beta virt. eigenvalues -- 4.18974 4.20834 4.21338 4.24592 4.25641 Beta virt. eigenvalues -- 4.26894 4.28544 4.29403 4.31268 4.32926 Beta virt. eigenvalues -- 4.34538 4.37444 4.37651 4.39864 4.41772 Beta virt. eigenvalues -- 4.43224 4.44086 4.46493 4.47207 4.48973 Beta virt. eigenvalues -- 4.50690 4.52213 4.52627 4.54045 4.56014 Beta virt. eigenvalues -- 4.57181 4.58875 4.60389 4.61234 4.62160 Beta virt. eigenvalues -- 4.62898 4.65106 4.65889 4.66947 4.67948 Beta virt. eigenvalues -- 4.69822 4.71966 4.75959 4.76922 4.78677 Beta virt. eigenvalues -- 4.79127 4.81536 4.84172 4.85969 4.87221 Beta virt. eigenvalues -- 4.90686 4.92178 4.92735 4.94938 4.95380 Beta virt. eigenvalues -- 4.97351 4.99204 5.00163 5.00884 5.03815 Beta virt. eigenvalues -- 5.04479 5.07986 5.08860 5.10304 5.11466 Beta virt. eigenvalues -- 5.13776 5.14268 5.15527 5.16982 5.17836 Beta virt. eigenvalues -- 5.18426 5.20114 5.21707 5.22853 5.24314 Beta virt. eigenvalues -- 5.24941 5.26898 5.29157 5.31366 5.35780 Beta virt. eigenvalues -- 5.38221 5.39799 5.42406 5.43855 5.44679 Beta virt. eigenvalues -- 5.47201 5.51814 5.53744 5.54512 5.56992 Beta virt. eigenvalues -- 5.58392 5.63323 5.66399 5.67709 5.70244 Beta virt. eigenvalues -- 5.73375 5.75368 5.78632 5.81126 5.87483 Beta virt. eigenvalues -- 5.88245 5.92063 5.94376 5.95849 5.98200 Beta virt. eigenvalues -- 5.99395 6.00194 6.03220 6.06847 6.09167 Beta virt. eigenvalues -- 6.11136 6.15996 6.24034 6.24797 6.28541 Beta virt. eigenvalues -- 6.28843 6.31240 6.31998 6.35147 6.42087 Beta virt. eigenvalues -- 6.44685 6.45480 6.48552 6.49866 6.53268 Beta virt. eigenvalues -- 6.53435 6.56716 6.58540 6.61004 6.64065 Beta virt. eigenvalues -- 6.65894 6.67384 6.69813 6.71414 6.74418 Beta virt. eigenvalues -- 6.76624 6.81807 6.83743 6.84667 6.88894 Beta virt. eigenvalues -- 6.91165 6.94166 6.96909 7.02071 7.03227 Beta virt. eigenvalues -- 7.03824 7.08972 7.11641 7.15558 7.22780 Beta virt. eigenvalues -- 7.23747 7.25287 7.26056 7.30776 7.33547 Beta virt. eigenvalues -- 7.35547 7.43422 7.47430 7.53495 7.60912 Beta virt. eigenvalues -- 7.72396 7.82054 7.84942 7.99707 8.22532 Beta virt. eigenvalues -- 8.32849 8.37386 13.49926 15.12347 15.24924 Beta virt. eigenvalues -- 15.65098 17.36916 17.54445 18.05742 18.25566 Beta virt. eigenvalues -- 18.93307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.381079 0.367342 -0.031050 -0.010493 0.038786 0.022932 2 C 0.367342 6.417335 0.372594 0.506145 -0.501251 -0.289096 3 H -0.031050 0.372594 0.452865 -0.016357 -0.046506 -0.009504 4 H -0.010493 0.506145 -0.016357 0.406773 -0.100171 -0.063985 5 C 0.038786 -0.501251 -0.046506 -0.100171 6.406173 0.565285 6 H 0.022932 -0.289096 -0.009504 -0.063985 0.565285 0.758614 7 C 0.004419 0.183749 -0.042997 0.037471 -0.484963 -0.291034 8 H -0.022647 0.027324 0.005468 0.011229 -0.180667 -0.046608 9 C 0.004453 -0.090356 -0.021886 -0.011166 0.098214 0.043415 10 H -0.001290 0.001894 -0.000242 0.001350 -0.049225 -0.008309 11 H 0.002812 -0.029299 -0.004997 -0.004855 0.034762 0.015184 12 C 0.003664 0.007423 -0.002381 -0.002931 -0.055043 0.008845 13 H 0.000573 -0.003263 -0.000717 -0.000563 0.009631 0.001933 14 H -0.000025 -0.001444 -0.000385 -0.000083 0.006393 0.001531 15 H 0.000256 0.001906 0.000659 -0.000129 -0.004717 -0.000540 16 O -0.004748 0.127554 0.025067 0.006631 -0.192252 -0.054300 17 O -0.002034 -0.000040 0.005303 -0.003808 -0.123748 0.063288 18 O 0.000553 0.013990 0.010982 -0.001808 0.049850 0.033692 19 O -0.003430 -0.002726 0.000405 -0.000042 0.102611 -0.055311 20 H -0.000462 -0.000638 -0.000259 -0.000039 -0.015310 0.007524 7 8 9 10 11 12 1 H 0.004419 -0.022647 0.004453 -0.001290 0.002812 0.003664 2 C 0.183749 0.027324 -0.090356 0.001894 -0.029299 0.007423 3 H -0.042997 0.005468 -0.021886 -0.000242 -0.004997 -0.002381 4 H 0.037471 0.011229 -0.011166 0.001350 -0.004855 -0.002931 5 C -0.484963 -0.180667 0.098214 -0.049225 0.034762 -0.055043 6 H -0.291034 -0.046608 0.043415 -0.008309 0.015184 0.008845 7 C 6.142676 0.245515 -0.145288 -0.071990 0.008451 0.021274 8 H 0.245515 0.653590 -0.038292 0.033732 -0.021541 -0.014880 9 C -0.145288 -0.038292 5.851610 0.493019 0.332035 -0.097425 10 H -0.071990 0.033732 0.493019 0.596548 -0.105703 -0.028112 11 H 0.008451 -0.021541 0.332035 -0.105703 0.469057 -0.042477 12 C 0.021274 -0.014880 -0.097425 -0.028112 -0.042477 6.045400 13 H -0.010245 -0.014888 0.024800 -0.003074 0.002400 0.374925 14 H -0.024508 -0.004894 0.027994 -0.022658 0.014877 0.372764 15 H 0.013575 -0.001900 -0.053297 0.007314 -0.020849 0.438967 16 O 0.082707 -0.001544 0.012019 -0.033755 0.024343 -0.000211 17 O -0.028614 -0.000206 -0.002592 0.003449 -0.001729 -0.003942 18 O -0.166837 -0.061484 0.011867 -0.010126 -0.013653 0.009330 19 O -0.187637 0.058407 -0.007733 -0.002908 -0.003150 -0.006089 20 H 0.001089 0.029550 -0.002627 -0.000041 0.000336 0.004504 13 14 15 16 17 18 1 H 0.000573 -0.000025 0.000256 -0.004748 -0.002034 0.000553 2 C -0.003263 -0.001444 0.001906 0.127554 -0.000040 0.013990 3 H -0.000717 -0.000385 0.000659 0.025067 0.005303 0.010982 4 H -0.000563 -0.000083 -0.000129 0.006631 -0.003808 -0.001808 5 C 0.009631 0.006393 -0.004717 -0.192252 -0.123748 0.049850 6 H 0.001933 0.001531 -0.000540 -0.054300 0.063288 0.033692 7 C -0.010245 -0.024508 0.013575 0.082707 -0.028614 -0.166837 8 H -0.014888 -0.004894 -0.001900 -0.001544 -0.000206 -0.061484 9 C 0.024800 0.027994 -0.053297 0.012019 -0.002592 0.011867 10 H -0.003074 -0.022658 0.007314 -0.033755 0.003449 -0.010126 11 H 0.002400 0.014877 -0.020849 0.024343 -0.001729 -0.013653 12 C 0.374925 0.372764 0.438967 -0.000211 -0.003942 0.009330 13 H 0.363510 0.008841 -0.002012 0.000722 -0.000191 -0.010811 14 H 0.008841 0.372387 -0.019233 0.001490 -0.000009 -0.016516 15 H -0.002012 -0.019233 0.386178 -0.001238 -0.000330 0.009368 16 O 0.000722 0.001490 -0.001238 8.575004 -0.349910 -0.005553 17 O -0.000191 -0.000009 -0.000330 -0.349910 8.886535 0.002603 18 O -0.010811 -0.016516 0.009368 -0.005553 0.002603 8.874175 19 O 0.000031 -0.001323 0.000010 -0.000309 -0.002483 -0.174404 20 H -0.000082 0.000096 0.000148 0.000887 -0.000055 0.000124 19 20 1 H -0.003430 -0.000462 2 C -0.002726 -0.000638 3 H 0.000405 -0.000259 4 H -0.000042 -0.000039 5 C 0.102611 -0.015310 6 H -0.055311 0.007524 7 C -0.187637 0.001089 8 H 0.058407 0.029550 9 C -0.007733 -0.002627 10 H -0.002908 -0.000041 11 H -0.003150 0.000336 12 C -0.006089 0.004504 13 H 0.000031 -0.000082 14 H -0.001323 0.000096 15 H 0.000010 0.000148 16 O -0.000309 0.000887 17 O -0.002483 -0.000055 18 O -0.174404 0.000124 19 O 8.418694 0.172898 20 H 0.172898 0.645674 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.004423 0.010070 0.002004 0.002959 -0.007507 -0.004363 2 C 0.010070 -0.021067 -0.005026 -0.009416 0.025846 0.013662 3 H 0.002004 -0.005026 -0.000015 -0.002271 0.001963 0.003356 4 H 0.002959 -0.009416 -0.002271 -0.002760 0.008047 -0.001579 5 C -0.007507 0.025846 0.001963 0.008047 0.055372 0.038505 6 H -0.004363 0.013662 0.003356 -0.001579 0.038505 0.043641 7 C 0.002086 -0.006327 -0.001612 0.000968 -0.083092 -0.045490 8 H 0.000836 -0.002851 -0.001085 0.000981 -0.029462 -0.012721 9 C -0.001335 0.011851 0.002532 0.001275 -0.017544 -0.008655 10 H -0.000029 0.002521 0.000211 0.000272 -0.007972 -0.002228 11 H -0.000396 0.000238 0.000958 -0.000180 0.006824 0.001834 12 C -0.000387 0.002573 0.000566 0.000289 -0.002442 -0.001426 13 H -0.000182 0.000549 0.000195 0.000111 0.001337 -0.000107 14 H -0.000004 0.000223 0.000023 0.000024 -0.000294 -0.000230 15 H 0.000015 -0.000101 -0.000046 -0.000022 -0.000294 0.000045 16 O 0.001060 -0.012745 0.002503 -0.010010 -0.010311 -0.023094 17 O 0.000257 0.000799 -0.003299 0.009275 -0.000258 0.004979 18 O 0.000287 -0.002955 -0.000425 -0.000413 0.006681 0.005355 19 O 0.000125 -0.000472 -0.000115 0.000016 -0.005267 -0.002495 20 H -0.000055 0.000309 0.000050 0.000035 0.002243 0.000011 7 8 9 10 11 12 1 H 0.002086 0.000836 -0.001335 -0.000029 -0.000396 -0.000387 2 C -0.006327 -0.002851 0.011851 0.002521 0.000238 0.002573 3 H -0.001612 -0.001085 0.002532 0.000211 0.000958 0.000566 4 H 0.000968 0.000981 0.001275 0.000272 -0.000180 0.000289 5 C -0.083092 -0.029462 -0.017544 -0.007972 0.006824 -0.002442 6 H -0.045490 -0.012721 -0.008655 -0.002228 0.001834 -0.001426 7 C 0.064794 0.018813 0.019869 0.005884 0.001090 0.003900 8 H 0.018813 0.018761 0.005813 0.002392 -0.005305 0.002269 9 C 0.019869 0.005813 0.001685 -0.003085 -0.011611 -0.001785 10 H 0.005884 0.002392 -0.003085 0.002987 -0.007972 0.003938 11 H 0.001090 -0.005305 -0.011611 -0.007972 0.018629 -0.004810 12 C 0.003900 0.002269 -0.001785 0.003938 -0.004810 -0.002059 13 H -0.000222 -0.001259 -0.001008 -0.001549 0.003754 -0.003706 14 H 0.002064 0.000498 -0.001600 0.000073 -0.000299 -0.000421 15 H -0.001969 0.000007 0.000855 0.001657 -0.002065 0.002843 16 O 0.036972 0.003832 0.002123 0.000282 0.000944 -0.000197 17 O -0.006968 0.000093 -0.001359 0.000536 -0.000722 -0.000134 18 O -0.008863 -0.002676 0.002457 0.000299 0.000480 0.000656 19 O 0.003603 0.002246 0.000737 0.000449 -0.000309 0.000376 20 H -0.000273 -0.001039 -0.000675 -0.000123 -0.000003 -0.000264 13 14 15 16 17 18 1 H -0.000182 -0.000004 0.000015 0.001060 0.000257 0.000287 2 C 0.000549 0.000223 -0.000101 -0.012745 0.000799 -0.002955 3 H 0.000195 0.000023 -0.000046 0.002503 -0.003299 -0.000425 4 H 0.000111 0.000024 -0.000022 -0.010010 0.009275 -0.000413 5 C 0.001337 -0.000294 -0.000294 -0.010311 -0.000258 0.006681 6 H -0.000107 -0.000230 0.000045 -0.023094 0.004979 0.005355 7 C -0.000222 0.002064 -0.001969 0.036972 -0.006968 -0.008863 8 H -0.001259 0.000498 0.000007 0.003832 0.000093 -0.002676 9 C -0.001008 -0.001600 0.000855 0.002123 -0.001359 0.002457 10 H -0.001549 0.000073 0.001657 0.000282 0.000536 0.000299 11 H 0.003754 -0.000299 -0.002065 0.000944 -0.000722 0.000480 12 C -0.003706 -0.000421 0.002843 -0.000197 -0.000134 0.000656 13 H 0.004131 -0.000535 -0.001592 -0.000211 -0.000033 0.000150 14 H -0.000535 -0.000196 0.000635 -0.000008 -0.000010 0.000088 15 H -0.001592 0.000635 0.000247 0.000002 -0.000002 -0.000023 16 O -0.000211 -0.000008 0.000002 0.459344 -0.166043 -0.001146 17 O -0.000033 -0.000010 -0.000002 -0.166043 0.874135 0.000678 18 O 0.000150 0.000088 -0.000023 -0.001146 0.000678 0.000244 19 O -0.000087 0.000107 0.000000 0.001766 -0.000616 -0.001001 20 H -0.000022 -0.000081 0.000009 -0.000438 0.000023 0.000837 19 20 1 H 0.000125 -0.000055 2 C -0.000472 0.000309 3 H -0.000115 0.000050 4 H 0.000016 0.000035 5 C -0.005267 0.002243 6 H -0.002495 0.000011 7 C 0.003603 -0.000273 8 H 0.002246 -0.001039 9 C 0.000737 -0.000675 10 H 0.000449 -0.000123 11 H -0.000309 -0.000003 12 C 0.000376 -0.000264 13 H -0.000087 -0.000022 14 H 0.000107 -0.000081 15 H 0.000000 0.000009 16 O 0.001766 -0.000438 17 O -0.000616 0.000023 18 O -0.001001 0.000837 19 O 0.001144 -0.000530 20 H -0.000530 0.000226 Mulliken charges and spin densities: 1 2 1 H 0.249311 0.001017 2 C -1.109142 0.007680 3 H 0.303938 0.000468 4 H 0.246832 -0.002400 5 C 0.442147 -0.017628 6 H 0.296444 0.009002 7 C 0.713186 0.005226 8 H 0.344736 0.000142 9 C -0.428765 0.000542 10 H 0.200129 -0.001458 11 H 0.343997 0.001078 12 C -1.033603 -0.000221 13 H 0.258481 -0.000286 14 H 0.284703 0.000057 15 H 0.245864 0.000202 16 O -0.212606 0.284626 17 O -0.441487 0.711329 18 O -0.555340 0.000711 19 O -0.305510 -0.000324 20 H 0.156684 0.000239 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.309060 0.006765 5 C 0.738591 -0.008626 7 C 1.057923 0.005368 9 C 0.115360 0.000162 12 C -0.244555 -0.000248 16 O -0.212606 0.284626 17 O -0.441487 0.711329 18 O -0.555340 0.000711 19 O -0.148826 -0.000085 Electronic spatial extent (au): = 1400.6190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9288 Y= -0.8510 Z= 3.0540 Tot= 4.3161 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.9347 YY= -52.5129 ZZ= -55.1616 XY= 2.7717 XZ= -2.7847 YZ= 1.7027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0649 YY= 2.3568 ZZ= -0.2919 XY= 2.7717 XZ= -2.7847 YZ= 1.7027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.2634 YYY= 16.3516 ZZZ= -2.3629 XYY= 9.0048 XXY= 12.8696 XXZ= 10.6834 XZZ= 1.6894 YZZ= 4.1210 YYZ= 2.1144 XYZ= 6.0358 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1019.6643 YYYY= -470.8065 ZZZZ= -269.8053 XXXY= 41.0691 XXXZ= -10.3609 YYYX= 48.5955 YYYZ= 17.8186 ZZZX= 8.1454 ZZZY= 4.0378 XXYY= -214.0592 XXZZ= -215.5965 YYZZ= -128.4422 XXYZ= 7.8997 YYXZ= 12.3781 ZZXY= 4.0122 N-N= 5.032531099273D+02 E-N=-2.173418564208D+03 KE= 4.950156784569D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00013 -0.56191 -0.20050 -0.18743 2 C(13) 0.00585 6.57160 2.34491 2.19205 3 H(1) -0.00023 -1.03025 -0.36762 -0.34366 4 H(1) -0.00031 -1.36614 -0.48747 -0.45570 5 C(13) -0.01027 -11.54231 -4.11858 -3.85010 6 H(1) 0.00305 13.62393 4.86136 4.54445 7 C(13) 0.00075 0.83999 0.29973 0.28019 8 H(1) -0.00030 -1.33117 -0.47500 -0.44403 9 C(13) -0.00037 -0.41132 -0.14677 -0.13720 10 H(1) 0.00000 0.01374 0.00490 0.00458 11 H(1) 0.00012 0.52708 0.18808 0.17582 12 C(13) 0.00013 0.14432 0.05150 0.04814 13 H(1) -0.00001 -0.05502 -0.01963 -0.01835 14 H(1) 0.00001 0.03258 0.01163 0.01087 15 H(1) 0.00000 -0.01668 -0.00595 -0.00556 16 O(17) 0.03981 -24.13164 -8.61077 -8.04945 17 O(17) 0.03978 -24.11359 -8.60433 -8.04343 18 O(17) 0.00030 -0.18188 -0.06490 -0.06067 19 O(17) 0.00090 -0.54398 -0.19410 -0.18145 20 H(1) 0.00004 0.19251 0.06869 0.06421 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002165 -0.003409 0.005574 2 Atom -0.004937 -0.009809 0.014745 3 Atom -0.004009 0.001388 0.002622 4 Atom -0.005240 -0.007085 0.012325 5 Atom 0.000553 -0.011591 0.011038 6 Atom -0.003449 -0.003067 0.006516 7 Atom 0.007233 -0.005122 -0.002111 8 Atom 0.002178 -0.002287 0.000108 9 Atom 0.005789 -0.002299 -0.003490 10 Atom 0.006904 -0.002810 -0.004094 11 Atom 0.002922 -0.000325 -0.002597 12 Atom 0.002240 -0.001046 -0.001194 13 Atom 0.001318 -0.000733 -0.000585 14 Atom 0.001876 -0.000920 -0.000956 15 Atom 0.001307 -0.000476 -0.000831 16 Atom -0.654042 1.118799 -0.464757 17 Atom -1.181480 2.047542 -0.866061 18 Atom 0.004875 -0.002735 -0.002139 19 Atom 0.001477 0.000203 -0.001679 20 Atom 0.000967 -0.000107 -0.000860 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000372 0.002750 -0.000431 2 Atom 0.006710 -0.009188 -0.014022 3 Atom -0.002542 0.002804 -0.006235 4 Atom -0.000190 -0.000709 -0.005922 5 Atom 0.002230 0.011662 0.002730 6 Atom 0.005715 0.008825 0.011647 7 Atom 0.000330 0.006223 0.000392 8 Atom 0.000481 0.003453 0.000298 9 Atom -0.002513 0.001396 -0.000807 10 Atom -0.003961 -0.002393 0.000679 11 Atom -0.004264 0.002071 -0.001534 12 Atom -0.000771 0.000405 -0.000128 13 Atom -0.000507 0.000765 -0.000193 14 Atom -0.000160 0.000145 -0.000024 15 Atom -0.000849 0.000061 -0.000029 16 Atom 0.625593 -0.224213 -0.780559 17 Atom 1.117804 -0.473475 -1.484411 18 Atom 0.002805 0.003703 0.000206 19 Atom 0.003219 0.001586 0.001317 20 Atom 0.001495 0.000839 0.000603 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0038 -2.001 -0.714 -0.667 -0.5314 0.8244 0.1949 1 H(1) Bbb -0.0027 -1.446 -0.516 -0.482 0.7913 0.5652 -0.2333 Bcc 0.0065 3.447 1.230 1.150 0.3024 -0.0303 0.9527 Baa -0.0168 -2.253 -0.804 -0.752 -0.2597 0.9082 0.3281 2 C(13) Bbb -0.0084 -1.133 -0.404 -0.378 0.9010 0.1056 0.4208 Bcc 0.0252 3.386 1.208 1.130 -0.3476 -0.4049 0.8457 Baa -0.0051 -2.712 -0.968 -0.905 0.9621 0.1846 -0.2008 3 H(1) Bbb -0.0043 -2.274 -0.811 -0.758 -0.0019 0.7407 0.6718 Bcc 0.0093 4.985 1.779 1.663 0.2727 -0.6460 0.7130 Baa -0.0088 -4.689 -1.673 -1.564 0.1054 0.9566 0.2718 4 H(1) Bbb -0.0052 -2.786 -0.994 -0.929 0.9939 -0.1103 0.0029 Bcc 0.0140 7.475 2.667 2.493 -0.0328 -0.2699 0.9623 Baa -0.0120 -1.613 -0.576 -0.538 -0.1260 0.9906 -0.0535 5 C(13) Bbb -0.0070 -0.934 -0.333 -0.312 0.8315 0.0760 -0.5503 Bcc 0.0190 2.547 0.909 0.850 0.5410 0.1138 0.8333 Baa -0.0109 -5.804 -2.071 -1.936 0.0536 0.8169 -0.5742 6 H(1) Bbb -0.0083 -4.439 -1.584 -1.481 0.9055 -0.2823 -0.3170 Bcc 0.0192 10.244 3.655 3.417 0.4210 0.5029 0.7548 Baa -0.0054 -0.723 -0.258 -0.241 -0.3298 -0.6310 0.7022 7 C(13) Bbb -0.0050 -0.667 -0.238 -0.223 -0.3035 0.7752 0.5541 Bcc 0.0104 1.390 0.496 0.464 0.8940 0.0304 0.4471 Baa -0.0025 -1.321 -0.471 -0.441 -0.5867 0.3109 0.7477 8 H(1) Bbb -0.0023 -1.236 -0.441 -0.412 0.1255 0.9471 -0.2953 Bcc 0.0048 2.557 0.912 0.853 0.8000 0.0794 0.5947 Baa -0.0039 -0.523 -0.187 -0.175 -0.0204 0.4244 0.9052 9 C(13) Bbb -0.0028 -0.382 -0.136 -0.127 0.3150 0.8620 -0.3971 Bcc 0.0067 0.905 0.323 0.302 0.9489 -0.2771 0.1513 Baa -0.0046 -2.472 -0.882 -0.825 0.2866 0.2814 0.9158 10 H(1) Bbb -0.0042 -2.219 -0.792 -0.740 0.2464 0.9021 -0.3542 Bcc 0.0088 4.691 1.674 1.565 0.9258 -0.3272 -0.1892 Baa -0.0034 -1.804 -0.644 -0.602 0.1541 0.6066 0.7799 11 H(1) Bbb -0.0032 -1.709 -0.610 -0.570 0.5916 0.5756 -0.5646 Bcc 0.0066 3.513 1.254 1.172 0.7914 -0.5484 0.2701 Baa -0.0013 -0.170 -0.061 -0.057 0.0348 0.5845 0.8107 12 C(13) Bbb -0.0012 -0.160 -0.057 -0.053 0.2433 0.7818 -0.5741 Bcc 0.0025 0.330 0.118 0.110 0.9693 -0.2172 0.1150 Baa -0.0009 -0.463 -0.165 -0.154 -0.0984 0.6768 0.7296 13 H(1) Bbb -0.0008 -0.449 -0.160 -0.150 0.3787 0.7034 -0.6015 Bcc 0.0017 0.911 0.325 0.304 0.9203 -0.2171 0.3255 Baa -0.0010 -0.517 -0.185 -0.173 -0.0268 0.3650 0.9306 14 H(1) Bbb -0.0009 -0.492 -0.176 -0.164 0.0720 0.9292 -0.3624 Bcc 0.0019 1.010 0.360 0.337 0.9970 -0.0573 0.0512 Baa -0.0008 -0.445 -0.159 -0.148 0.0572 0.2143 0.9751 15 H(1) Bbb -0.0008 -0.434 -0.155 -0.145 0.3677 0.9035 -0.2202 Bcc 0.0016 0.879 0.314 0.293 0.9282 -0.3711 0.0271 Baa -0.8581 62.092 22.156 20.712 0.8945 -0.3776 -0.2394 16 O(17) Bbb -0.7736 55.977 19.974 18.672 0.3494 0.2562 0.9013 Bcc 1.6317 -118.070 -42.130 -39.384 0.2790 0.8898 -0.3611 Baa -1.5325 110.888 39.567 36.988 0.9570 -0.2209 0.1878 17 O(17) Bbb -1.4888 107.726 38.439 35.934 -0.0842 0.4082 0.9090 Bcc 3.0212 -218.614 -78.007 -72.922 0.2775 0.8858 -0.3720 Baa -0.0045 0.325 0.116 0.108 -0.4413 0.6295 0.6395 18 O(17) Bbb -0.0027 0.195 0.070 0.065 0.0608 0.7320 -0.6786 Bcc 0.0072 -0.520 -0.186 -0.173 0.8953 0.2606 0.3613 Baa -0.0024 0.177 0.063 0.059 -0.6096 0.7874 -0.0917 19 O(17) Bbb -0.0023 0.169 0.060 0.056 -0.2949 -0.1179 0.9482 Bcc 0.0048 -0.346 -0.123 -0.115 0.7358 0.6050 0.3041 Baa -0.0012 -0.638 -0.228 -0.213 -0.0954 -0.3788 0.9206 20 H(1) Bbb -0.0012 -0.617 -0.220 -0.206 -0.6209 0.7455 0.2424 Bcc 0.0024 1.254 0.448 0.418 0.7781 0.5484 0.3063 --------------------------------------------------------------------------------- 1\1\GINC-NODE234\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\14-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-1.118735 0157,-0.5533352205,2.4728436047\C,-1.4747508342,-0.8759773218,1.494777 3942\H,-1.1529349236,-1.9034814658,1.3278747311\H,-2.5622427757,-0.848 1191099,1.4988197801\C,-0.9454997251,0.0563664758,0.4253472541\H,-1.29 19632236,1.0734117701,0.5998479181\C,0.5754378482,0.0632295891,0.30680 05814\H,0.9758940372,0.1593557165,1.3223925119\C,1.1721174266,-1.16688 28791,-0.3656388856\H,0.9000162536,-1.1516758105,-1.4209632248\H,0.701 4796802,-2.0521529853,0.0633912519\C,2.684030533,-1.2541635637,-0.2048 613171\H,2.9646763301,-1.3010452024,0.8488821734\H,3.1758046458,-0.389 7216125,-0.648327227\H,3.0717072169,-2.1476194183,-0.6926344353\O,-1.4 723702592,-0.3355225987,-0.8732924113\O,-2.7276700782,-0.0230614394,-0 .9997133452\O,1.0248411079,1.1702820928,-0.4615487388\O,0.7516621465,2 .3616372485,0.2710528842\H,1.6424336093,2.6552887351,0.4862694998\\Ver sion=EM64L-G09RevD.01\State=2-A\HF=-497.8618678\S2=0.75457\S2-1=0.\S2A =0.750014\RMSD=7.483e-09\RMSF=7.845e-06\Dipole=1.1584608,-0.2955885,1. 2058528\Quadrupole=-1.5984987,1.8562095,-0.2577108,1.9747928,-2.124223 4,1.1944785\PG=C01 [X(C5H11O4)]\\@ THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF Job cpu time: 1 days 23 hours 20 minutes 54.1 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 17:32:01 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-rs-avtz-16ooh-p18.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.1187350157,-0.5533352205,2.4728436047 C,0,-1.4747508342,-0.8759773218,1.4947773942 H,0,-1.1529349236,-1.9034814658,1.3278747311 H,0,-2.5622427757,-0.8481191099,1.4988197801 C,0,-0.9454997251,0.0563664758,0.4253472541 H,0,-1.2919632236,1.0734117701,0.5998479181 C,0,0.5754378482,0.0632295891,0.3068005814 H,0,0.9758940372,0.1593557165,1.3223925119 C,0,1.1721174266,-1.1668828791,-0.3656388856 H,0,0.9000162536,-1.1516758105,-1.4209632248 H,0,0.7014796802,-2.0521529853,0.0633912519 C,0,2.684030533,-1.2541635637,-0.2048613171 H,0,2.9646763301,-1.3010452024,0.8488821734 H,0,3.1758046458,-0.3897216125,-0.648327227 H,0,3.0717072169,-2.1476194183,-0.6926344353 O,0,-1.4723702592,-0.3355225987,-0.8732924113 O,0,-2.7276700782,-0.0230614394,-0.9997133452 O,0,1.0248411079,1.1702820928,-0.4615487388 O,0,0.7516621465,2.3616372485,0.2710528842 H,0,1.6424336093,2.6552887351,0.4862694998 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0896 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5143 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0885 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5256 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4552 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0959 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5236 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4205 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0905 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5229 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0915 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0893 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.2998 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.425 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9623 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6753 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.402 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.7181 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6615 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.667 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.6483 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.5371 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 113.9597 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 109.7486 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.0006 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 106.2269 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 107.0272 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.0186 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 114.904 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 111.158 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.6768 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 108.499 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 105.4613 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.5599 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.2256 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.859 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.5291 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.5397 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.9003 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.0783 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.0912 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.675 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.1283 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.7928 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.9415 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 111.8225 calculate D2E/DX2 analytically ! ! A32 A(7,18,19) 108.2293 calculate D2E/DX2 analytically ! ! A33 A(18,19,20) 101.1071 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -60.4393 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 62.7177 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -177.2823 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 179.0035 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -57.8395 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 62.1605 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 58.5104 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -178.3326 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -58.3326 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) -47.3873 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 74.6411 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) -165.6991 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 76.6017 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -161.3699 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -41.7101 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -168.9075 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -46.8791 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,18) 72.7807 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 73.6165 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -45.9007 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -162.2448 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 69.0369 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -46.21 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -168.0616 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -170.3845 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 74.3685 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -47.4831 calculate D2E/DX2 analytically ! ! D28 D(18,7,9,10) -53.7354 calculate D2E/DX2 analytically ! ! D29 D(18,7,9,11) -168.9823 calculate D2E/DX2 analytically ! ! D30 D(18,7,9,12) 69.1661 calculate D2E/DX2 analytically ! ! D31 D(5,7,18,19) 67.4128 calculate D2E/DX2 analytically ! ! D32 D(8,7,18,19) -50.002 calculate D2E/DX2 analytically ! ! D33 D(9,7,18,19) -167.4494 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 59.9601 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -60.4415 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) 179.6617 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -178.2485 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 61.3498 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -58.547 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -60.9425 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 178.6559 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 58.759 calculate D2E/DX2 analytically ! ! D43 D(7,18,19,20) 112.0193 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.118735 -0.553335 2.472844 2 6 0 -1.474751 -0.875977 1.494777 3 1 0 -1.152935 -1.903481 1.327875 4 1 0 -2.562243 -0.848119 1.498820 5 6 0 -0.945500 0.056366 0.425347 6 1 0 -1.291963 1.073412 0.599848 7 6 0 0.575438 0.063230 0.306801 8 1 0 0.975894 0.159356 1.322393 9 6 0 1.172117 -1.166883 -0.365639 10 1 0 0.900016 -1.151676 -1.420963 11 1 0 0.701480 -2.052153 0.063391 12 6 0 2.684031 -1.254164 -0.204861 13 1 0 2.964676 -1.301045 0.848882 14 1 0 3.175805 -0.389722 -0.648327 15 1 0 3.071707 -2.147619 -0.692634 16 8 0 -1.472370 -0.335523 -0.873292 17 8 0 -2.727670 -0.023061 -0.999713 18 8 0 1.024841 1.170282 -0.461549 19 8 0 0.751662 2.361637 0.271053 20 1 0 1.642434 2.655289 0.486269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089706 0.000000 3 H 1.770598 1.089581 0.000000 4 H 1.766164 1.087856 1.768943 0.000000 5 C 2.143359 1.514283 2.167623 2.141097 0.000000 6 H 2.486851 2.152772 3.067775 2.472659 1.088517 7 C 2.818176 2.548857 2.810306 3.478003 1.525566 8 H 2.493780 2.665950 2.964328 3.683007 2.122982 9 C 3.698842 3.248336 2.969248 4.186080 2.570272 10 H 4.426635 3.770553 3.512254 4.539220 2.876484 11 H 3.371216 2.858012 2.249417 3.763248 2.699890 12 C 4.703434 4.508576 4.182487 5.530894 3.910005 13 H 4.457642 4.506260 4.188924 5.583404 4.160700 14 H 5.311454 5.143638 4.993479 6.143741 4.282163 15 H 5.488333 5.203088 4.689314 6.183249 4.716502 16 O 3.371814 2.428961 2.721336 2.660356 1.455209 17 O 3.863744 2.918862 3.381337 2.636428 2.283252 18 O 4.021994 3.776553 4.170464 4.558965 2.430974 19 O 4.104063 4.115406 4.789113 4.774088 2.866782 20 H 4.676088 4.817029 5.413388 5.565827 3.668175 6 7 8 9 10 6 H 0.000000 7 C 2.143253 0.000000 8 H 2.549656 1.095916 0.000000 9 C 3.467388 1.523607 2.155658 0.000000 10 H 3.720143 2.136940 3.041474 1.089945 0.000000 11 H 3.745765 2.133068 2.559523 1.090537 1.747451 12 C 4.676932 2.538402 2.692261 1.522941 2.161507 13 H 4.880476 2.804204 2.512417 2.169407 3.072024 14 H 4.864119 2.807016 3.004135 2.167638 2.521260 15 H 5.575587 3.481104 3.711455 2.162686 2.497721 16 O 2.046408 2.396902 3.325648 2.818189 2.567931 17 O 2.412904 3.553160 4.375139 4.113237 3.822477 18 O 2.550202 1.420524 2.051052 2.343764 2.515461 19 O 2.438039 2.305431 2.450641 3.610071 3.902345 20 H 3.335554 2.808818 2.715338 3.944102 4.322233 11 12 13 14 15 11 H 0.000000 12 C 2.153893 0.000000 13 H 2.510621 1.091483 0.000000 14 H 3.064719 1.088928 1.765424 0.000000 15 H 2.489712 1.089256 1.761936 1.761535 0.000000 16 O 2.924007 4.308871 4.856491 4.653931 4.895403 17 O 4.123890 5.606595 6.119915 5.925279 6.183916 18 O 3.280886 2.949023 3.404064 2.663671 3.905321 19 O 4.418958 4.127294 4.318166 3.780437 5.161850 20 H 4.819152 4.104437 4.187170 3.593136 5.147870 16 17 18 19 20 16 O 0.000000 17 O 1.299766 0.000000 18 O 2.945003 3.974296 0.000000 19 O 3.678385 4.405382 1.425012 0.000000 20 H 4.527181 5.336620 1.866822 0.962301 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.130133 -0.582503 2.470214 2 6 0 -1.489152 -0.881451 1.485737 3 1 0 -1.181669 -1.910071 1.299775 4 1 0 -2.576145 -0.838236 1.488897 5 6 0 -0.945066 0.063398 0.434888 6 1 0 -1.277354 1.081768 0.628216 7 6 0 0.576000 0.050911 0.318467 8 1 0 0.976186 0.122063 1.336220 9 6 0 1.156239 -1.174576 -0.376430 10 1 0 0.886035 -1.135495 -1.431628 11 1 0 0.672431 -2.061051 0.035104 12 6 0 2.666510 -1.286349 -0.215377 13 1 0 2.944812 -1.357187 0.837650 14 1 0 3.171180 -0.420722 -0.641713 15 1 0 3.042249 -2.175808 -0.719521 16 8 0 -1.475402 -0.296272 -0.871640 17 8 0 -2.725948 0.036324 -0.993735 18 8 0 1.042251 1.165843 -0.428143 19 8 0 0.784835 2.346849 0.326590 20 1 0 1.679341 2.623689 0.548498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9264274 1.1266626 0.9192271 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 503.2648513631 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 = 503.2531099273 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.20D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p18.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.861867759 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.75270661D+02 **** Warning!!: The largest beta MO coefficient is 0.76116657D+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= 6.25D+01 1.48D+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= 9.61D+00 4.35D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 7.41D-01 1.56D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.68D-02 1.50D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.15D-04 1.39D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.99D-06 9.35D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.00D-08 1.07D-05. 43 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.25D-10 1.40D-06. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.41D-12 1.34D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.09D-14 9.14D-09. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.60D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.76D-15 Solved reduced A of dimension 473 with 63 vectors. Isotropic polarizability for W= 0.000000 83.58 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 -- -19.36914 -19.32366 -19.32101 -19.31798 -10.35762 Alpha occ. eigenvalues -- -10.35483 -10.29807 -10.29357 -10.28274 -1.30507 Alpha occ. eigenvalues -- -1.24858 -1.03871 -0.98411 -0.89038 -0.86169 Alpha occ. eigenvalues -- -0.78818 -0.73156 -0.68740 -0.64700 -0.61751 Alpha occ. eigenvalues -- -0.60638 -0.58596 -0.57799 -0.54716 -0.53602 Alpha occ. eigenvalues -- -0.52382 -0.49487 -0.49253 -0.48244 -0.47161 Alpha occ. eigenvalues -- -0.45223 -0.43622 -0.42891 -0.40074 -0.37120 Alpha occ. eigenvalues -- -0.36058 -0.35912 Alpha virt. eigenvalues -- 0.02492 0.03307 0.03519 0.04371 0.05282 Alpha virt. eigenvalues -- 0.05408 0.05820 0.06439 0.07154 0.07598 Alpha virt. eigenvalues -- 0.08168 0.09787 0.10419 0.10485 0.11136 Alpha virt. eigenvalues -- 0.11520 0.11843 0.12111 0.12814 0.12978 Alpha virt. eigenvalues -- 0.13709 0.13920 0.14755 0.15169 0.15273 Alpha virt. eigenvalues -- 0.15451 0.16114 0.16776 0.16973 0.18035 Alpha virt. eigenvalues -- 0.18449 0.19046 0.19258 0.20140 0.20753 Alpha virt. eigenvalues -- 0.21358 0.21622 0.22113 0.22442 0.23095 Alpha virt. eigenvalues -- 0.23390 0.24343 0.24981 0.25232 0.25267 Alpha virt. eigenvalues -- 0.26050 0.26134 0.27106 0.27736 0.28153 Alpha virt. eigenvalues -- 0.28736 0.28805 0.29913 0.30562 0.31318 Alpha virt. eigenvalues -- 0.31638 0.31962 0.32674 0.32918 0.33172 Alpha virt. eigenvalues -- 0.33653 0.34025 0.34443 0.34887 0.35656 Alpha virt. eigenvalues -- 0.36162 0.36567 0.36769 0.37240 0.38329 Alpha virt. eigenvalues -- 0.38552 0.38597 0.39235 0.39592 0.40509 Alpha virt. eigenvalues -- 0.40853 0.41007 0.41423 0.42009 0.42575 Alpha virt. eigenvalues -- 0.42761 0.43137 0.43440 0.44506 0.44712 Alpha virt. eigenvalues -- 0.45466 0.45752 0.46300 0.46898 0.47272 Alpha virt. eigenvalues -- 0.47660 0.48340 0.48521 0.48941 0.50053 Alpha virt. eigenvalues -- 0.50622 0.50929 0.51196 0.52385 0.52650 Alpha virt. eigenvalues -- 0.53369 0.54300 0.54473 0.54777 0.55569 Alpha virt. eigenvalues -- 0.56240 0.56521 0.57488 0.58365 0.59224 Alpha virt. eigenvalues -- 0.59412 0.59680 0.60688 0.61670 0.62239 Alpha virt. eigenvalues -- 0.62597 0.63081 0.63808 0.64176 0.65221 Alpha virt. eigenvalues -- 0.66497 0.67060 0.68676 0.69097 0.69766 Alpha virt. eigenvalues -- 0.70835 0.71171 0.71619 0.72401 0.73151 Alpha virt. eigenvalues -- 0.73360 0.74833 0.75718 0.75883 0.76623 Alpha virt. eigenvalues -- 0.77370 0.78556 0.78898 0.79169 0.79914 Alpha virt. eigenvalues -- 0.80775 0.81290 0.82011 0.82158 0.82778 Alpha virt. eigenvalues -- 0.83022 0.83919 0.84153 0.84698 0.85525 Alpha virt. eigenvalues -- 0.86106 0.86665 0.87843 0.87958 0.88250 Alpha virt. eigenvalues -- 0.88866 0.89917 0.90408 0.91010 0.91150 Alpha virt. eigenvalues -- 0.91857 0.92593 0.93616 0.94615 0.95110 Alpha virt. eigenvalues -- 0.96205 0.96454 0.97081 0.97271 0.97525 Alpha virt. eigenvalues -- 0.98545 0.99187 0.99672 1.00885 1.01358 Alpha virt. eigenvalues -- 1.02067 1.02180 1.03408 1.03775 1.04632 Alpha virt. eigenvalues -- 1.05018 1.05108 1.05688 1.06555 1.07266 Alpha virt. eigenvalues -- 1.07888 1.08462 1.09781 1.10210 1.10968 Alpha virt. eigenvalues -- 1.11816 1.11982 1.12554 1.13028 1.14544 Alpha virt. eigenvalues -- 1.15300 1.15992 1.16996 1.17549 1.18110 Alpha virt. eigenvalues -- 1.19075 1.19836 1.20154 1.20807 1.22198 Alpha virt. eigenvalues -- 1.22984 1.23177 1.23830 1.24770 1.25654 Alpha virt. eigenvalues -- 1.26187 1.27498 1.28022 1.28651 1.29199 Alpha virt. eigenvalues -- 1.29879 1.31059 1.32589 1.33018 1.33952 Alpha virt. eigenvalues -- 1.35339 1.35892 1.36751 1.37806 1.38380 Alpha virt. eigenvalues -- 1.39047 1.40111 1.40912 1.41979 1.42095 Alpha virt. eigenvalues -- 1.42447 1.44277 1.45235 1.46832 1.47089 Alpha virt. eigenvalues -- 1.47237 1.47977 1.49083 1.49507 1.50593 Alpha virt. eigenvalues -- 1.51183 1.51535 1.52353 1.53209 1.53521 Alpha virt. eigenvalues -- 1.54012 1.54623 1.55805 1.57009 1.57534 Alpha virt. eigenvalues -- 1.57935 1.58068 1.59033 1.60070 1.60901 Alpha virt. eigenvalues -- 1.61491 1.62155 1.62611 1.63020 1.64404 Alpha virt. eigenvalues -- 1.65595 1.66159 1.66762 1.67042 1.67757 Alpha virt. eigenvalues -- 1.68530 1.69189 1.69812 1.71379 1.72963 Alpha virt. eigenvalues -- 1.74032 1.74595 1.75080 1.75279 1.76254 Alpha virt. eigenvalues -- 1.76658 1.78485 1.79207 1.80268 1.80771 Alpha virt. eigenvalues -- 1.81921 1.82303 1.83567 1.84338 1.84885 Alpha virt. eigenvalues -- 1.85559 1.86180 1.87431 1.88125 1.89583 Alpha virt. eigenvalues -- 1.90808 1.91814 1.92930 1.93961 1.94798 Alpha virt. eigenvalues -- 1.96900 1.97010 1.98349 2.00402 2.00882 Alpha virt. eigenvalues -- 2.01014 2.03169 2.03830 2.04995 2.05908 Alpha virt. eigenvalues -- 2.07635 2.08378 2.09284 2.10802 2.11366 Alpha virt. eigenvalues -- 2.11742 2.12588 2.12783 2.13157 2.14919 Alpha virt. eigenvalues -- 2.15882 2.16337 2.16730 2.17388 2.18450 Alpha virt. eigenvalues -- 2.19284 2.20754 2.21733 2.23498 2.24649 Alpha virt. eigenvalues -- 2.25638 2.26430 2.26940 2.27970 2.29761 Alpha virt. eigenvalues -- 2.30560 2.31594 2.33241 2.33308 2.33859 Alpha virt. eigenvalues -- 2.36887 2.38600 2.39122 2.39754 2.42953 Alpha virt. eigenvalues -- 2.43965 2.44609 2.46151 2.47267 2.48195 Alpha virt. eigenvalues -- 2.49789 2.51867 2.53637 2.55149 2.55653 Alpha virt. eigenvalues -- 2.57023 2.58831 2.61282 2.62391 2.63117 Alpha virt. eigenvalues -- 2.64390 2.67063 2.68409 2.70809 2.73367 Alpha virt. eigenvalues -- 2.74751 2.75820 2.77135 2.80354 2.82469 Alpha virt. eigenvalues -- 2.83300 2.83693 2.85742 2.88419 2.90681 Alpha virt. eigenvalues -- 2.91184 2.93320 2.95077 2.96458 2.97996 Alpha virt. eigenvalues -- 3.01643 3.03202 3.06790 3.08120 3.08683 Alpha virt. eigenvalues -- 3.12164 3.13506 3.14658 3.16967 3.19683 Alpha virt. eigenvalues -- 3.21305 3.22623 3.25293 3.26355 3.26896 Alpha virt. eigenvalues -- 3.28762 3.30433 3.32082 3.34812 3.36644 Alpha virt. eigenvalues -- 3.38170 3.38855 3.40903 3.41013 3.43407 Alpha virt. eigenvalues -- 3.43911 3.45331 3.45822 3.47806 3.47966 Alpha virt. eigenvalues -- 3.50258 3.50994 3.51645 3.53412 3.53522 Alpha virt. eigenvalues -- 3.56290 3.57605 3.57896 3.59134 3.60239 Alpha virt. eigenvalues -- 3.61145 3.62329 3.64209 3.66105 3.67743 Alpha virt. eigenvalues -- 3.68766 3.69949 3.71823 3.72490 3.73220 Alpha virt. eigenvalues -- 3.74406 3.75141 3.76802 3.78424 3.78824 Alpha virt. eigenvalues -- 3.80407 3.81445 3.82651 3.83536 3.85729 Alpha virt. eigenvalues -- 3.87541 3.88841 3.90236 3.92694 3.96067 Alpha virt. eigenvalues -- 3.96629 3.97758 3.98700 4.00335 4.02589 Alpha virt. eigenvalues -- 4.02694 4.03812 4.04408 4.05068 4.05776 Alpha virt. eigenvalues -- 4.07923 4.07970 4.10820 4.11443 4.12007 Alpha virt. eigenvalues -- 4.12870 4.14393 4.15834 4.18000 4.18901 Alpha virt. eigenvalues -- 4.20805 4.21284 4.24498 4.25570 4.26654 Alpha virt. eigenvalues -- 4.28454 4.29083 4.31085 4.32423 4.34372 Alpha virt. eigenvalues -- 4.37300 4.37514 4.39174 4.41582 4.43041 Alpha virt. eigenvalues -- 4.44043 4.46251 4.46998 4.47949 4.50286 Alpha virt. eigenvalues -- 4.51965 4.52554 4.53568 4.55559 4.56673 Alpha virt. eigenvalues -- 4.58792 4.60280 4.60864 4.62036 4.62633 Alpha virt. eigenvalues -- 4.65058 4.65764 4.66560 4.67889 4.69669 Alpha virt. eigenvalues -- 4.71869 4.75760 4.76507 4.78439 4.78807 Alpha virt. eigenvalues -- 4.81366 4.83905 4.85714 4.87093 4.90578 Alpha virt. eigenvalues -- 4.91915 4.92282 4.94664 4.95288 4.97258 Alpha virt. eigenvalues -- 4.99160 5.00081 5.00816 5.03738 5.04447 Alpha virt. eigenvalues -- 5.07932 5.08707 5.10241 5.11392 5.13745 Alpha virt. eigenvalues -- 5.14128 5.15449 5.16904 5.17768 5.18371 Alpha virt. eigenvalues -- 5.20093 5.21667 5.22793 5.24282 5.24871 Alpha virt. eigenvalues -- 5.26825 5.29121 5.31345 5.35741 5.38090 Alpha virt. eigenvalues -- 5.39730 5.42370 5.43837 5.44636 5.47188 Alpha virt. eigenvalues -- 5.51762 5.53686 5.54410 5.56949 5.58345 Alpha virt. eigenvalues -- 5.63253 5.66268 5.67555 5.70068 5.73260 Alpha virt. eigenvalues -- 5.75258 5.78300 5.80548 5.87290 5.88169 Alpha virt. eigenvalues -- 5.91930 5.94310 5.95440 5.96908 5.98822 Alpha virt. eigenvalues -- 6.00087 6.02625 6.05961 6.08612 6.10987 Alpha virt. eigenvalues -- 6.15780 6.21051 6.23169 6.26093 6.27740 Alpha virt. eigenvalues -- 6.29329 6.31790 6.34346 6.41665 6.43313 Alpha virt. eigenvalues -- 6.44772 6.48397 6.49756 6.51363 6.52738 Alpha virt. eigenvalues -- 6.56347 6.58071 6.59972 6.62602 6.65077 Alpha virt. eigenvalues -- 6.66385 6.69382 6.71262 6.72536 6.76120 Alpha virt. eigenvalues -- 6.78261 6.80053 6.82139 6.88669 6.91027 Alpha virt. eigenvalues -- 6.93460 6.96028 6.99269 7.01779 7.03543 Alpha virt. eigenvalues -- 7.07669 7.11397 7.14405 7.20149 7.21457 Alpha virt. eigenvalues -- 7.24886 7.25348 7.30128 7.31080 7.35065 Alpha virt. eigenvalues -- 7.41812 7.46234 7.51761 7.60871 7.72380 Alpha virt. eigenvalues -- 7.81326 7.84684 7.98497 8.22518 8.31940 Alpha virt. eigenvalues -- 8.37258 13.47075 15.11651 15.24205 15.65094 Alpha virt. eigenvalues -- 17.36914 17.54424 18.05733 18.25546 18.93312 Beta occ. eigenvalues -- -19.36023 -19.32365 -19.32101 -19.30115 -10.35761 Beta occ. eigenvalues -- -10.35517 -10.29808 -10.29331 -10.28274 -1.27689 Beta occ. eigenvalues -- -1.24837 -1.03723 -0.95920 -0.88588 -0.85065 Beta occ. eigenvalues -- -0.78682 -0.72866 -0.68297 -0.64446 -0.60235 Beta occ. eigenvalues -- -0.59959 -0.57873 -0.54560 -0.54142 -0.53349 Beta occ. eigenvalues -- -0.51633 -0.49130 -0.48621 -0.47730 -0.45399 Beta occ. eigenvalues -- -0.44616 -0.43591 -0.42438 -0.39994 -0.36795 Beta occ. eigenvalues -- -0.34306 Beta virt. eigenvalues -- -0.02720 0.02496 0.03315 0.03550 0.04394 Beta virt. eigenvalues -- 0.05299 0.05452 0.05846 0.06440 0.07251 Beta virt. eigenvalues -- 0.07602 0.08202 0.09797 0.10432 0.10504 Beta virt. eigenvalues -- 0.11154 0.11599 0.11954 0.12177 0.12841 Beta virt. eigenvalues -- 0.13013 0.13738 0.14083 0.14813 0.15248 Beta virt. eigenvalues -- 0.15337 0.15477 0.16161 0.16800 0.17047 Beta virt. eigenvalues -- 0.18158 0.18554 0.19071 0.19444 0.20215 Beta virt. eigenvalues -- 0.20902 0.21426 0.21663 0.22182 0.22721 Beta virt. eigenvalues -- 0.23179 0.23641 0.24595 0.25046 0.25264 Beta virt. eigenvalues -- 0.25352 0.26214 0.26391 0.27152 0.27805 Beta virt. eigenvalues -- 0.28280 0.28891 0.29054 0.29945 0.30628 Beta virt. eigenvalues -- 0.31368 0.31695 0.32177 0.32693 0.32930 Beta virt. eigenvalues -- 0.33265 0.33794 0.34036 0.34483 0.34953 Beta virt. eigenvalues -- 0.35682 0.36168 0.36607 0.36791 0.37282 Beta virt. eigenvalues -- 0.38360 0.38580 0.38670 0.39266 0.39609 Beta virt. eigenvalues -- 0.40531 0.40899 0.41013 0.41439 0.42013 Beta virt. eigenvalues -- 0.42591 0.42782 0.43165 0.43511 0.44538 Beta virt. eigenvalues -- 0.44782 0.45501 0.45770 0.46307 0.46893 Beta virt. eigenvalues -- 0.47350 0.47724 0.48364 0.48608 0.48945 Beta virt. eigenvalues -- 0.50070 0.50645 0.50971 0.51224 0.52406 Beta virt. eigenvalues -- 0.52729 0.53412 0.54312 0.54550 0.54834 Beta virt. eigenvalues -- 0.55582 0.56278 0.56529 0.57533 0.58381 Beta virt. eigenvalues -- 0.59232 0.59504 0.59772 0.60772 0.61736 Beta virt. eigenvalues -- 0.62257 0.62607 0.63122 0.63849 0.64220 Beta virt. eigenvalues -- 0.65268 0.66579 0.67095 0.68756 0.69174 Beta virt. eigenvalues -- 0.69778 0.70917 0.71274 0.71720 0.72444 Beta virt. eigenvalues -- 0.73205 0.73400 0.74932 0.75729 0.75951 Beta virt. eigenvalues -- 0.76907 0.77387 0.78584 0.78945 0.79452 Beta virt. eigenvalues -- 0.80052 0.80854 0.81408 0.82070 0.82407 Beta virt. eigenvalues -- 0.82914 0.83100 0.84035 0.84178 0.84806 Beta virt. eigenvalues -- 0.85661 0.86202 0.86706 0.87867 0.88017 Beta virt. eigenvalues -- 0.88338 0.88988 0.89946 0.90496 0.91065 Beta virt. eigenvalues -- 0.91181 0.91921 0.92619 0.93665 0.94709 Beta virt. eigenvalues -- 0.95207 0.96272 0.96513 0.97134 0.97344 Beta virt. eigenvalues -- 0.97569 0.98720 0.99341 0.99740 1.00909 Beta virt. eigenvalues -- 1.01421 1.02151 1.02363 1.03447 1.03824 Beta virt. eigenvalues -- 1.04687 1.05059 1.05239 1.05824 1.06601 Beta virt. eigenvalues -- 1.07305 1.07948 1.08497 1.09812 1.10281 Beta virt. eigenvalues -- 1.10979 1.11862 1.12024 1.12606 1.13078 Beta virt. eigenvalues -- 1.14578 1.15362 1.16003 1.17139 1.17561 Beta virt. eigenvalues -- 1.18153 1.19118 1.19867 1.20175 1.20816 Beta virt. eigenvalues -- 1.22226 1.23037 1.23267 1.23879 1.24904 Beta virt. eigenvalues -- 1.25693 1.26228 1.27530 1.28082 1.28660 Beta virt. eigenvalues -- 1.29233 1.29900 1.31089 1.32624 1.33084 Beta virt. eigenvalues -- 1.33995 1.35392 1.35925 1.36794 1.37943 Beta virt. eigenvalues -- 1.38470 1.39332 1.40413 1.40956 1.42099 Beta virt. eigenvalues -- 1.42393 1.42577 1.44281 1.45288 1.46947 Beta virt. eigenvalues -- 1.47122 1.47385 1.48033 1.49143 1.49566 Beta virt. eigenvalues -- 1.50737 1.51288 1.51590 1.52514 1.53234 Beta virt. eigenvalues -- 1.53554 1.54039 1.54712 1.55911 1.57120 Beta virt. eigenvalues -- 1.57636 1.58030 1.58148 1.59083 1.60138 Beta virt. eigenvalues -- 1.60928 1.61590 1.62325 1.62623 1.63060 Beta virt. eigenvalues -- 1.64444 1.65636 1.66197 1.66784 1.67143 Beta virt. eigenvalues -- 1.67800 1.68585 1.69319 1.69883 1.71466 Beta virt. eigenvalues -- 1.73031 1.74085 1.74660 1.75132 1.75407 Beta virt. eigenvalues -- 1.76316 1.76762 1.78518 1.79258 1.80302 Beta virt. eigenvalues -- 1.80887 1.81962 1.82375 1.83650 1.84454 Beta virt. eigenvalues -- 1.84972 1.85654 1.86335 1.87568 1.88295 Beta virt. eigenvalues -- 1.89678 1.90897 1.91906 1.93050 1.94025 Beta virt. eigenvalues -- 1.94888 1.96962 1.97098 1.98451 2.00490 Beta virt. eigenvalues -- 2.01027 2.01233 2.03511 2.04005 2.05306 Beta virt. eigenvalues -- 2.06228 2.07827 2.08591 2.09511 2.11082 Beta virt. eigenvalues -- 2.11498 2.12585 2.12739 2.12977 2.13735 Beta virt. eigenvalues -- 2.15152 2.16193 2.16670 2.16927 2.17537 Beta virt. eigenvalues -- 2.18783 2.19755 2.20986 2.21964 2.23889 Beta virt. eigenvalues -- 2.25050 2.25856 2.26732 2.27501 2.28272 Beta virt. eigenvalues -- 2.30603 2.30809 2.31654 2.33436 2.33516 Beta virt. eigenvalues -- 2.34104 2.37077 2.38774 2.39252 2.40087 Beta virt. eigenvalues -- 2.43143 2.44095 2.44822 2.46277 2.47468 Beta virt. eigenvalues -- 2.48385 2.50065 2.52172 2.53974 2.55491 Beta virt. eigenvalues -- 2.55828 2.57219 2.59159 2.61411 2.62654 Beta virt. eigenvalues -- 2.63223 2.64590 2.67307 2.68596 2.71018 Beta virt. eigenvalues -- 2.73697 2.74906 2.76040 2.77388 2.80580 Beta virt. eigenvalues -- 2.82555 2.83491 2.83968 2.86098 2.88696 Beta virt. eigenvalues -- 2.90733 2.91604 2.93494 2.95410 2.96772 Beta virt. eigenvalues -- 2.98246 3.01768 3.03388 3.07013 3.08306 Beta virt. eigenvalues -- 3.08756 3.12382 3.13599 3.14722 3.17261 Beta virt. eigenvalues -- 3.19849 3.21399 3.22819 3.25405 3.26648 Beta virt. eigenvalues -- 3.27311 3.28864 3.31031 3.32157 3.35034 Beta virt. eigenvalues -- 3.36854 3.38557 3.39101 3.41058 3.41166 Beta virt. eigenvalues -- 3.43446 3.43986 3.45434 3.45937 3.47879 Beta virt. eigenvalues -- 3.48050 3.50337 3.51059 3.51703 3.53482 Beta virt. eigenvalues -- 3.53654 3.56469 3.57667 3.57941 3.59165 Beta virt. eigenvalues -- 3.60287 3.61251 3.62434 3.64236 3.66261 Beta virt. eigenvalues -- 3.67854 3.68891 3.69981 3.71848 3.72552 Beta virt. eigenvalues -- 3.73253 3.74452 3.75168 3.76854 3.78542 Beta virt. eigenvalues -- 3.78838 3.80517 3.81461 3.82690 3.83667 Beta virt. eigenvalues -- 3.85806 3.87620 3.88922 3.90290 3.92824 Beta virt. eigenvalues -- 3.96112 3.96715 3.97819 3.98755 4.00372 Beta virt. eigenvalues -- 4.02711 4.02769 4.03868 4.04431 4.05172 Beta virt. eigenvalues -- 4.05802 4.08049 4.08110 4.10990 4.11483 Beta virt. eigenvalues -- 4.12041 4.13004 4.14457 4.15963 4.18128 Beta virt. eigenvalues -- 4.18974 4.20834 4.21338 4.24592 4.25641 Beta virt. eigenvalues -- 4.26894 4.28544 4.29403 4.31268 4.32926 Beta virt. eigenvalues -- 4.34538 4.37444 4.37651 4.39864 4.41772 Beta virt. eigenvalues -- 4.43224 4.44086 4.46493 4.47207 4.48973 Beta virt. eigenvalues -- 4.50690 4.52213 4.52627 4.54045 4.56014 Beta virt. eigenvalues -- 4.57181 4.58875 4.60389 4.61234 4.62160 Beta virt. eigenvalues -- 4.62898 4.65106 4.65889 4.66947 4.67948 Beta virt. eigenvalues -- 4.69822 4.71966 4.75959 4.76922 4.78677 Beta virt. eigenvalues -- 4.79127 4.81536 4.84172 4.85969 4.87221 Beta virt. eigenvalues -- 4.90686 4.92178 4.92735 4.94938 4.95380 Beta virt. eigenvalues -- 4.97351 4.99204 5.00163 5.00884 5.03815 Beta virt. eigenvalues -- 5.04479 5.07986 5.08860 5.10304 5.11466 Beta virt. eigenvalues -- 5.13776 5.14268 5.15527 5.16982 5.17836 Beta virt. eigenvalues -- 5.18426 5.20114 5.21707 5.22853 5.24314 Beta virt. eigenvalues -- 5.24941 5.26898 5.29157 5.31366 5.35780 Beta virt. eigenvalues -- 5.38221 5.39799 5.42406 5.43855 5.44679 Beta virt. eigenvalues -- 5.47201 5.51814 5.53744 5.54512 5.56992 Beta virt. eigenvalues -- 5.58392 5.63323 5.66399 5.67709 5.70244 Beta virt. eigenvalues -- 5.73375 5.75368 5.78632 5.81126 5.87483 Beta virt. eigenvalues -- 5.88245 5.92063 5.94376 5.95849 5.98200 Beta virt. eigenvalues -- 5.99395 6.00194 6.03220 6.06847 6.09167 Beta virt. eigenvalues -- 6.11136 6.15996 6.24034 6.24797 6.28541 Beta virt. eigenvalues -- 6.28843 6.31240 6.31998 6.35147 6.42087 Beta virt. eigenvalues -- 6.44685 6.45480 6.48552 6.49866 6.53268 Beta virt. eigenvalues -- 6.53435 6.56716 6.58540 6.61004 6.64065 Beta virt. eigenvalues -- 6.65894 6.67384 6.69813 6.71414 6.74418 Beta virt. eigenvalues -- 6.76624 6.81807 6.83743 6.84667 6.88894 Beta virt. eigenvalues -- 6.91165 6.94166 6.96909 7.02071 7.03227 Beta virt. eigenvalues -- 7.03824 7.08972 7.11641 7.15558 7.22780 Beta virt. eigenvalues -- 7.23747 7.25287 7.26056 7.30776 7.33547 Beta virt. eigenvalues -- 7.35547 7.43422 7.47430 7.53495 7.60912 Beta virt. eigenvalues -- 7.72396 7.82054 7.84942 7.99707 8.22532 Beta virt. eigenvalues -- 8.32849 8.37386 13.49926 15.12347 15.24924 Beta virt. eigenvalues -- 15.65098 17.36916 17.54445 18.05742 18.25566 Beta virt. eigenvalues -- 18.93307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.381079 0.367342 -0.031050 -0.010493 0.038786 0.022932 2 C 0.367342 6.417335 0.372594 0.506145 -0.501251 -0.289096 3 H -0.031050 0.372594 0.452865 -0.016357 -0.046506 -0.009504 4 H -0.010493 0.506145 -0.016357 0.406773 -0.100171 -0.063985 5 C 0.038786 -0.501251 -0.046506 -0.100171 6.406173 0.565285 6 H 0.022932 -0.289096 -0.009504 -0.063985 0.565285 0.758614 7 C 0.004419 0.183749 -0.042997 0.037471 -0.484963 -0.291034 8 H -0.022647 0.027324 0.005468 0.011229 -0.180668 -0.046608 9 C 0.004453 -0.090356 -0.021886 -0.011166 0.098214 0.043415 10 H -0.001290 0.001894 -0.000242 0.001350 -0.049225 -0.008309 11 H 0.002812 -0.029299 -0.004997 -0.004855 0.034762 0.015184 12 C 0.003664 0.007423 -0.002381 -0.002931 -0.055043 0.008845 13 H 0.000573 -0.003263 -0.000717 -0.000563 0.009631 0.001933 14 H -0.000025 -0.001444 -0.000385 -0.000083 0.006393 0.001531 15 H 0.000256 0.001906 0.000659 -0.000129 -0.004717 -0.000540 16 O -0.004748 0.127554 0.025067 0.006631 -0.192252 -0.054300 17 O -0.002034 -0.000040 0.005303 -0.003808 -0.123748 0.063288 18 O 0.000553 0.013990 0.010982 -0.001808 0.049850 0.033692 19 O -0.003430 -0.002726 0.000405 -0.000042 0.102611 -0.055311 20 H -0.000462 -0.000638 -0.000259 -0.000039 -0.015310 0.007524 7 8 9 10 11 12 1 H 0.004419 -0.022647 0.004453 -0.001290 0.002812 0.003664 2 C 0.183749 0.027324 -0.090356 0.001894 -0.029299 0.007423 3 H -0.042997 0.005468 -0.021886 -0.000242 -0.004997 -0.002381 4 H 0.037471 0.011229 -0.011166 0.001350 -0.004855 -0.002931 5 C -0.484963 -0.180668 0.098214 -0.049225 0.034762 -0.055043 6 H -0.291034 -0.046608 0.043415 -0.008309 0.015184 0.008845 7 C 6.142676 0.245515 -0.145287 -0.071990 0.008451 0.021274 8 H 0.245515 0.653591 -0.038292 0.033732 -0.021541 -0.014880 9 C -0.145287 -0.038292 5.851610 0.493019 0.332035 -0.097425 10 H -0.071990 0.033732 0.493019 0.596548 -0.105703 -0.028112 11 H 0.008451 -0.021541 0.332035 -0.105703 0.469057 -0.042477 12 C 0.021274 -0.014880 -0.097425 -0.028112 -0.042477 6.045400 13 H -0.010245 -0.014888 0.024800 -0.003074 0.002400 0.374925 14 H -0.024508 -0.004894 0.027994 -0.022658 0.014877 0.372764 15 H 0.013575 -0.001900 -0.053297 0.007314 -0.020849 0.438967 16 O 0.082707 -0.001544 0.012019 -0.033755 0.024343 -0.000211 17 O -0.028614 -0.000206 -0.002592 0.003449 -0.001729 -0.003942 18 O -0.166837 -0.061484 0.011867 -0.010126 -0.013653 0.009330 19 O -0.187637 0.058407 -0.007733 -0.002908 -0.003150 -0.006089 20 H 0.001089 0.029550 -0.002627 -0.000041 0.000336 0.004504 13 14 15 16 17 18 1 H 0.000573 -0.000025 0.000256 -0.004748 -0.002034 0.000553 2 C -0.003263 -0.001444 0.001906 0.127554 -0.000040 0.013990 3 H -0.000717 -0.000385 0.000659 0.025067 0.005303 0.010982 4 H -0.000563 -0.000083 -0.000129 0.006631 -0.003808 -0.001808 5 C 0.009631 0.006393 -0.004717 -0.192252 -0.123748 0.049850 6 H 0.001933 0.001531 -0.000540 -0.054300 0.063288 0.033692 7 C -0.010245 -0.024508 0.013575 0.082707 -0.028614 -0.166837 8 H -0.014888 -0.004894 -0.001900 -0.001544 -0.000206 -0.061484 9 C 0.024800 0.027994 -0.053297 0.012019 -0.002592 0.011867 10 H -0.003074 -0.022658 0.007314 -0.033755 0.003449 -0.010126 11 H 0.002400 0.014877 -0.020849 0.024343 -0.001729 -0.013653 12 C 0.374925 0.372764 0.438967 -0.000211 -0.003942 0.009330 13 H 0.363510 0.008841 -0.002012 0.000722 -0.000191 -0.010811 14 H 0.008841 0.372387 -0.019233 0.001490 -0.000009 -0.016516 15 H -0.002012 -0.019233 0.386178 -0.001238 -0.000330 0.009368 16 O 0.000722 0.001490 -0.001238 8.575004 -0.349909 -0.005553 17 O -0.000191 -0.000009 -0.000330 -0.349909 8.886535 0.002603 18 O -0.010811 -0.016516 0.009368 -0.005553 0.002603 8.874175 19 O 0.000031 -0.001323 0.000010 -0.000309 -0.002483 -0.174404 20 H -0.000082 0.000096 0.000148 0.000887 -0.000055 0.000124 19 20 1 H -0.003430 -0.000462 2 C -0.002726 -0.000638 3 H 0.000405 -0.000259 4 H -0.000042 -0.000039 5 C 0.102611 -0.015310 6 H -0.055311 0.007524 7 C -0.187637 0.001089 8 H 0.058407 0.029550 9 C -0.007733 -0.002627 10 H -0.002908 -0.000041 11 H -0.003150 0.000336 12 C -0.006089 0.004504 13 H 0.000031 -0.000082 14 H -0.001323 0.000096 15 H 0.000010 0.000148 16 O -0.000309 0.000887 17 O -0.002483 -0.000055 18 O -0.174404 0.000124 19 O 8.418694 0.172897 20 H 0.172897 0.645674 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.004423 0.010070 0.002004 0.002959 -0.007507 -0.004363 2 C 0.010070 -0.021067 -0.005026 -0.009416 0.025846 0.013662 3 H 0.002004 -0.005026 -0.000015 -0.002271 0.001963 0.003356 4 H 0.002959 -0.009416 -0.002271 -0.002760 0.008047 -0.001579 5 C -0.007507 0.025846 0.001963 0.008047 0.055372 0.038504 6 H -0.004363 0.013662 0.003356 -0.001579 0.038504 0.043641 7 C 0.002086 -0.006327 -0.001612 0.000968 -0.083092 -0.045490 8 H 0.000836 -0.002851 -0.001085 0.000981 -0.029462 -0.012721 9 C -0.001335 0.011851 0.002532 0.001275 -0.017544 -0.008655 10 H -0.000029 0.002521 0.000211 0.000272 -0.007972 -0.002228 11 H -0.000396 0.000238 0.000958 -0.000180 0.006824 0.001834 12 C -0.000387 0.002573 0.000566 0.000289 -0.002442 -0.001426 13 H -0.000182 0.000549 0.000195 0.000111 0.001337 -0.000107 14 H -0.000004 0.000223 0.000023 0.000024 -0.000294 -0.000230 15 H 0.000015 -0.000101 -0.000046 -0.000022 -0.000294 0.000045 16 O 0.001060 -0.012745 0.002503 -0.010010 -0.010311 -0.023094 17 O 0.000257 0.000799 -0.003299 0.009275 -0.000258 0.004979 18 O 0.000287 -0.002955 -0.000425 -0.000413 0.006681 0.005355 19 O 0.000125 -0.000472 -0.000115 0.000016 -0.005267 -0.002495 20 H -0.000055 0.000309 0.000050 0.000035 0.002243 0.000011 7 8 9 10 11 12 1 H 0.002086 0.000836 -0.001335 -0.000029 -0.000396 -0.000387 2 C -0.006327 -0.002851 0.011851 0.002521 0.000238 0.002573 3 H -0.001612 -0.001085 0.002532 0.000211 0.000958 0.000566 4 H 0.000968 0.000981 0.001275 0.000272 -0.000180 0.000289 5 C -0.083092 -0.029462 -0.017544 -0.007972 0.006824 -0.002442 6 H -0.045490 -0.012721 -0.008655 -0.002228 0.001834 -0.001426 7 C 0.064794 0.018813 0.019869 0.005884 0.001090 0.003900 8 H 0.018813 0.018761 0.005813 0.002392 -0.005305 0.002269 9 C 0.019869 0.005813 0.001685 -0.003085 -0.011611 -0.001785 10 H 0.005884 0.002392 -0.003085 0.002987 -0.007972 0.003938 11 H 0.001090 -0.005305 -0.011611 -0.007972 0.018629 -0.004810 12 C 0.003900 0.002269 -0.001785 0.003938 -0.004810 -0.002060 13 H -0.000222 -0.001259 -0.001008 -0.001549 0.003754 -0.003706 14 H 0.002064 0.000498 -0.001600 0.000073 -0.000299 -0.000421 15 H -0.001969 0.000007 0.000855 0.001657 -0.002065 0.002843 16 O 0.036972 0.003832 0.002123 0.000282 0.000944 -0.000197 17 O -0.006968 0.000093 -0.001359 0.000536 -0.000722 -0.000134 18 O -0.008863 -0.002676 0.002457 0.000299 0.000480 0.000656 19 O 0.003603 0.002245 0.000737 0.000449 -0.000309 0.000376 20 H -0.000273 -0.001039 -0.000675 -0.000123 -0.000003 -0.000264 13 14 15 16 17 18 1 H -0.000182 -0.000004 0.000015 0.001060 0.000257 0.000287 2 C 0.000549 0.000223 -0.000101 -0.012745 0.000799 -0.002955 3 H 0.000195 0.000023 -0.000046 0.002503 -0.003299 -0.000425 4 H 0.000111 0.000024 -0.000022 -0.010010 0.009275 -0.000413 5 C 0.001337 -0.000294 -0.000294 -0.010311 -0.000258 0.006681 6 H -0.000107 -0.000230 0.000045 -0.023094 0.004979 0.005355 7 C -0.000222 0.002064 -0.001969 0.036972 -0.006968 -0.008863 8 H -0.001259 0.000498 0.000007 0.003832 0.000093 -0.002676 9 C -0.001008 -0.001600 0.000855 0.002123 -0.001359 0.002457 10 H -0.001549 0.000073 0.001657 0.000282 0.000536 0.000299 11 H 0.003754 -0.000299 -0.002065 0.000944 -0.000722 0.000480 12 C -0.003706 -0.000421 0.002843 -0.000197 -0.000134 0.000656 13 H 0.004131 -0.000534 -0.001592 -0.000211 -0.000033 0.000150 14 H -0.000534 -0.000196 0.000635 -0.000008 -0.000010 0.000088 15 H -0.001592 0.000635 0.000247 0.000002 -0.000002 -0.000023 16 O -0.000211 -0.000008 0.000002 0.459344 -0.166043 -0.001146 17 O -0.000033 -0.000010 -0.000002 -0.166043 0.874135 0.000678 18 O 0.000150 0.000088 -0.000023 -0.001146 0.000678 0.000244 19 O -0.000087 0.000107 0.000000 0.001766 -0.000616 -0.001001 20 H -0.000022 -0.000081 0.000009 -0.000438 0.000023 0.000837 19 20 1 H 0.000125 -0.000055 2 C -0.000472 0.000309 3 H -0.000115 0.000050 4 H 0.000016 0.000035 5 C -0.005267 0.002243 6 H -0.002495 0.000011 7 C 0.003603 -0.000273 8 H 0.002245 -0.001039 9 C 0.000737 -0.000675 10 H 0.000449 -0.000123 11 H -0.000309 -0.000003 12 C 0.000376 -0.000264 13 H -0.000087 -0.000022 14 H 0.000107 -0.000081 15 H 0.000000 0.000009 16 O 0.001766 -0.000438 17 O -0.000616 0.000023 18 O -0.001001 0.000837 19 O 0.001144 -0.000530 20 H -0.000530 0.000226 Mulliken charges and spin densities: 1 2 1 H 0.249311 0.001017 2 C -1.109142 0.007680 3 H 0.303938 0.000468 4 H 0.246832 -0.002400 5 C 0.442147 -0.017628 6 H 0.296444 0.009002 7 C 0.713186 0.005226 8 H 0.344736 0.000142 9 C -0.428766 0.000542 10 H 0.200129 -0.001458 11 H 0.343997 0.001078 12 C -1.033603 -0.000221 13 H 0.258481 -0.000286 14 H 0.284703 0.000057 15 H 0.245864 0.000202 16 O -0.212606 0.284626 17 O -0.441487 0.711329 18 O -0.555340 0.000711 19 O -0.305510 -0.000324 20 H 0.156684 0.000239 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.309060 0.006765 5 C 0.738591 -0.008626 7 C 1.057923 0.005368 9 C 0.115360 0.000162 12 C -0.244555 -0.000248 16 O -0.212606 0.284626 17 O -0.441487 0.711329 18 O -0.555340 0.000711 19 O -0.148826 -0.000085 APT charges: 1 1 H 0.012593 2 C -0.019189 3 H 0.007431 4 H 0.017321 5 C 0.351637 6 H -0.007722 7 C 0.427433 8 H -0.049412 9 C 0.052342 10 H 0.007636 11 H -0.016831 12 C 0.064091 13 H -0.021357 14 H -0.001772 15 H -0.020326 16 O -0.318821 17 O -0.096645 18 O -0.327474 19 O -0.308481 20 H 0.247545 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.018156 5 C 0.343915 7 C 0.378021 9 C 0.043147 12 C 0.020637 16 O -0.318821 17 O -0.096645 18 O -0.327474 19 O -0.060935 Electronic spatial extent (au): = 1400.6190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9288 Y= -0.8510 Z= 3.0540 Tot= 4.3161 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.9346 YY= -52.5129 ZZ= -55.1616 XY= 2.7717 XZ= -2.7847 YZ= 1.7027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0649 YY= 2.3568 ZZ= -0.2919 XY= 2.7717 XZ= -2.7847 YZ= 1.7027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.2634 YYY= 16.3516 ZZZ= -2.3629 XYY= 9.0048 XXY= 12.8696 XXZ= 10.6834 XZZ= 1.6894 YZZ= 4.1210 YYZ= 2.1144 XYZ= 6.0358 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1019.6642 YYYY= -470.8065 ZZZZ= -269.8053 XXXY= 41.0691 XXXZ= -10.3609 YYYX= 48.5955 YYYZ= 17.8186 ZZZX= 8.1454 ZZZY= 4.0378 XXYY= -214.0591 XXZZ= -215.5965 YYZZ= -128.4422 XXYZ= 7.8997 YYXZ= 12.3781 ZZXY= 4.0122 N-N= 5.032531099273D+02 E-N=-2.173418567062D+03 KE= 4.950156794847D+02 Exact polarizability: 93.244 -1.785 82.064 2.060 1.171 75.440 Approx polarizability: 90.659 -1.671 86.980 2.572 2.747 83.910 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00013 -0.56192 -0.20051 -0.18744 2 C(13) 0.00585 6.57161 2.34491 2.19205 3 H(1) -0.00023 -1.03026 -0.36762 -0.34366 4 H(1) -0.00031 -1.36615 -0.48748 -0.45570 5 C(13) -0.01027 -11.54231 -4.11858 -3.85010 6 H(1) 0.00305 13.62391 4.86135 4.54445 7 C(13) 0.00075 0.84000 0.29973 0.28019 8 H(1) -0.00030 -1.33117 -0.47500 -0.44403 9 C(13) -0.00037 -0.41132 -0.14677 -0.13720 10 H(1) 0.00000 0.01374 0.00490 0.00458 11 H(1) 0.00012 0.52708 0.18808 0.17582 12 C(13) 0.00013 0.14433 0.05150 0.04814 13 H(1) -0.00001 -0.05502 -0.01963 -0.01835 14 H(1) 0.00001 0.03258 0.01163 0.01087 15 H(1) 0.00000 -0.01668 -0.00595 -0.00556 16 O(17) 0.03981 -24.13164 -8.61077 -8.04945 17 O(17) 0.03978 -24.11358 -8.60433 -8.04343 18 O(17) 0.00030 -0.18188 -0.06490 -0.06067 19 O(17) 0.00090 -0.54397 -0.19410 -0.18145 20 H(1) 0.00004 0.19251 0.06869 0.06421 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002165 -0.003409 0.005574 2 Atom -0.004937 -0.009809 0.014745 3 Atom -0.004009 0.001388 0.002622 4 Atom -0.005240 -0.007085 0.012325 5 Atom 0.000553 -0.011591 0.011038 6 Atom -0.003449 -0.003067 0.006516 7 Atom 0.007233 -0.005122 -0.002111 8 Atom 0.002178 -0.002287 0.000108 9 Atom 0.005789 -0.002299 -0.003490 10 Atom 0.006904 -0.002810 -0.004094 11 Atom 0.002922 -0.000325 -0.002597 12 Atom 0.002240 -0.001046 -0.001194 13 Atom 0.001318 -0.000733 -0.000585 14 Atom 0.001876 -0.000920 -0.000956 15 Atom 0.001307 -0.000476 -0.000831 16 Atom -0.654041 1.118799 -0.464757 17 Atom -1.181480 2.047542 -0.866062 18 Atom 0.004875 -0.002735 -0.002139 19 Atom 0.001477 0.000203 -0.001679 20 Atom 0.000967 -0.000107 -0.000860 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000372 0.002750 -0.000431 2 Atom 0.006710 -0.009188 -0.014022 3 Atom -0.002542 0.002804 -0.006235 4 Atom -0.000190 -0.000709 -0.005922 5 Atom 0.002230 0.011662 0.002730 6 Atom 0.005715 0.008825 0.011647 7 Atom 0.000330 0.006223 0.000392 8 Atom 0.000481 0.003453 0.000298 9 Atom -0.002513 0.001396 -0.000807 10 Atom -0.003961 -0.002393 0.000679 11 Atom -0.004264 0.002071 -0.001534 12 Atom -0.000771 0.000405 -0.000128 13 Atom -0.000507 0.000765 -0.000193 14 Atom -0.000160 0.000145 -0.000024 15 Atom -0.000849 0.000061 -0.000029 16 Atom 0.625594 -0.224214 -0.780559 17 Atom 1.117804 -0.473475 -1.484411 18 Atom 0.002805 0.003703 0.000206 19 Atom 0.003219 0.001586 0.001317 20 Atom 0.001495 0.000839 0.000603 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0038 -2.001 -0.714 -0.667 -0.5314 0.8244 0.1949 1 H(1) Bbb -0.0027 -1.446 -0.516 -0.482 0.7913 0.5652 -0.2333 Bcc 0.0065 3.447 1.230 1.150 0.3024 -0.0303 0.9527 Baa -0.0168 -2.253 -0.804 -0.752 -0.2597 0.9082 0.3281 2 C(13) Bbb -0.0084 -1.133 -0.404 -0.378 0.9010 0.1056 0.4208 Bcc 0.0252 3.386 1.208 1.130 -0.3476 -0.4049 0.8457 Baa -0.0051 -2.712 -0.968 -0.905 0.9621 0.1846 -0.2008 3 H(1) Bbb -0.0043 -2.274 -0.811 -0.758 -0.0019 0.7407 0.6718 Bcc 0.0093 4.985 1.779 1.663 0.2727 -0.6460 0.7130 Baa -0.0088 -4.689 -1.673 -1.564 0.1054 0.9566 0.2718 4 H(1) Bbb -0.0052 -2.786 -0.994 -0.929 0.9939 -0.1103 0.0029 Bcc 0.0140 7.475 2.667 2.493 -0.0328 -0.2699 0.9623 Baa -0.0120 -1.613 -0.576 -0.538 -0.1260 0.9906 -0.0535 5 C(13) Bbb -0.0070 -0.934 -0.333 -0.312 0.8315 0.0760 -0.5503 Bcc 0.0190 2.547 0.909 0.850 0.5410 0.1138 0.8333 Baa -0.0109 -5.804 -2.071 -1.936 0.0536 0.8169 -0.5742 6 H(1) Bbb -0.0083 -4.439 -1.584 -1.481 0.9055 -0.2823 -0.3170 Bcc 0.0192 10.244 3.655 3.417 0.4210 0.5029 0.7548 Baa -0.0054 -0.723 -0.258 -0.241 -0.3297 -0.6310 0.7022 7 C(13) Bbb -0.0050 -0.667 -0.238 -0.223 -0.3035 0.7752 0.5541 Bcc 0.0104 1.390 0.496 0.464 0.8940 0.0304 0.4471 Baa -0.0025 -1.321 -0.471 -0.441 -0.5867 0.3109 0.7477 8 H(1) Bbb -0.0023 -1.236 -0.441 -0.412 0.1255 0.9471 -0.2953 Bcc 0.0048 2.557 0.912 0.853 0.8000 0.0794 0.5947 Baa -0.0039 -0.523 -0.187 -0.175 -0.0204 0.4244 0.9052 9 C(13) Bbb -0.0028 -0.382 -0.136 -0.127 0.3150 0.8620 -0.3971 Bcc 0.0067 0.905 0.323 0.302 0.9489 -0.2771 0.1513 Baa -0.0046 -2.472 -0.882 -0.825 0.2866 0.2814 0.9158 10 H(1) Bbb -0.0042 -2.219 -0.792 -0.740 0.2464 0.9021 -0.3542 Bcc 0.0088 4.691 1.674 1.565 0.9258 -0.3272 -0.1892 Baa -0.0034 -1.804 -0.644 -0.602 0.1541 0.6066 0.7799 11 H(1) Bbb -0.0032 -1.709 -0.610 -0.570 0.5916 0.5756 -0.5646 Bcc 0.0066 3.513 1.254 1.172 0.7914 -0.5484 0.2701 Baa -0.0013 -0.170 -0.061 -0.057 0.0348 0.5845 0.8107 12 C(13) Bbb -0.0012 -0.160 -0.057 -0.053 0.2433 0.7818 -0.5741 Bcc 0.0025 0.330 0.118 0.110 0.9693 -0.2172 0.1150 Baa -0.0009 -0.463 -0.165 -0.154 -0.0984 0.6768 0.7296 13 H(1) Bbb -0.0008 -0.449 -0.160 -0.150 0.3787 0.7034 -0.6015 Bcc 0.0017 0.911 0.325 0.304 0.9203 -0.2171 0.3255 Baa -0.0010 -0.517 -0.185 -0.173 -0.0268 0.3650 0.9306 14 H(1) Bbb -0.0009 -0.492 -0.176 -0.164 0.0720 0.9292 -0.3624 Bcc 0.0019 1.010 0.360 0.337 0.9970 -0.0573 0.0512 Baa -0.0008 -0.445 -0.159 -0.148 0.0572 0.2143 0.9751 15 H(1) Bbb -0.0008 -0.434 -0.155 -0.145 0.3677 0.9035 -0.2202 Bcc 0.0016 0.879 0.314 0.293 0.9282 -0.3711 0.0271 Baa -0.8581 62.092 22.156 20.712 0.8945 -0.3776 -0.2394 16 O(17) Bbb -0.7736 55.977 19.974 18.672 0.3494 0.2562 0.9013 Bcc 1.6317 -118.070 -42.130 -39.384 0.2790 0.8898 -0.3611 Baa -1.5325 110.888 39.567 36.988 0.9570 -0.2209 0.1878 17 O(17) Bbb -1.4888 107.726 38.439 35.934 -0.0841 0.4082 0.9090 Bcc 3.0212 -218.614 -78.007 -72.922 0.2775 0.8858 -0.3720 Baa -0.0045 0.325 0.116 0.108 -0.4413 0.6295 0.6395 18 O(17) Bbb -0.0027 0.195 0.070 0.065 0.0608 0.7320 -0.6786 Bcc 0.0072 -0.520 -0.186 -0.173 0.8953 0.2606 0.3613 Baa -0.0024 0.177 0.063 0.059 -0.6096 0.7874 -0.0917 19 O(17) Bbb -0.0023 0.169 0.060 0.056 -0.2949 -0.1179 0.9482 Bcc 0.0048 -0.346 -0.123 -0.115 0.7358 0.6050 0.3041 Baa -0.0012 -0.638 -0.228 -0.213 -0.0954 -0.3788 0.9206 20 H(1) Bbb -0.0012 -0.617 -0.220 -0.206 -0.6209 0.7455 0.2424 Bcc 0.0024 1.254 0.448 0.418 0.7781 0.5484 0.3063 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.2652 -0.0009 -0.0007 -0.0005 2.5016 6.1039 Low frequencies --- 54.8209 83.1986 94.7747 Diagonal vibrational polarizability: 8.9002774 32.4680018 47.3229835 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 54.7958 83.1981 94.7692 Red. masses -- 4.4648 2.4222 4.3646 Frc consts -- 0.0079 0.0099 0.0231 IR Inten -- 0.5301 0.5568 0.0352 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.39 -0.02 -0.12 0.18 0.05 -0.03 -0.27 -0.11 2 6 0.01 -0.20 -0.05 -0.08 0.10 0.06 -0.09 -0.07 -0.15 3 1 -0.09 -0.20 -0.24 -0.07 0.08 0.16 -0.21 -0.07 -0.33 4 1 0.01 -0.11 0.02 -0.08 0.10 0.00 -0.08 0.05 -0.11 5 6 0.01 -0.07 0.07 -0.02 0.00 0.00 -0.02 0.05 -0.01 6 1 0.01 -0.10 0.19 -0.01 0.02 -0.09 0.02 0.04 0.12 7 6 0.01 -0.04 0.05 -0.02 -0.02 0.05 -0.01 0.01 0.04 8 1 0.02 0.05 0.04 -0.03 -0.02 0.06 -0.05 0.05 0.05 9 6 0.05 -0.07 0.14 -0.03 -0.05 0.08 -0.01 -0.04 0.13 10 1 -0.04 -0.22 0.16 -0.22 -0.21 0.13 -0.13 -0.21 0.15 11 1 0.17 -0.06 0.29 0.13 -0.03 0.29 0.10 -0.01 0.31 12 6 0.08 0.08 0.02 0.02 0.12 -0.20 0.02 0.09 -0.03 13 1 0.17 0.26 0.01 0.24 0.38 -0.24 0.15 0.34 -0.04 14 1 -0.03 0.05 -0.15 -0.14 0.06 -0.50 -0.08 0.02 -0.28 15 1 0.10 0.03 0.13 -0.02 0.03 -0.08 0.01 -0.01 0.13 16 8 0.00 0.08 0.03 0.02 -0.09 0.01 0.02 0.25 -0.08 17 8 0.06 0.30 0.01 0.06 0.02 -0.10 -0.12 -0.23 0.13 18 8 -0.05 -0.08 -0.05 0.01 -0.03 0.05 0.04 -0.04 0.00 19 8 -0.14 -0.02 -0.18 0.02 -0.03 0.05 0.14 0.00 -0.03 20 1 -0.15 0.07 -0.21 0.03 -0.05 0.07 0.17 -0.07 -0.05 4 5 6 A A A Frequencies -- 121.0358 175.2841 203.6466 Red. masses -- 5.1371 3.6448 1.3481 Frc consts -- 0.0443 0.0660 0.0329 IR Inten -- 3.9140 2.4627 2.0887 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.07 0.00 -0.01 0.24 -0.05 -0.18 0.06 0.04 2 6 -0.01 0.08 -0.01 -0.01 0.13 -0.02 -0.08 0.02 0.01 3 1 -0.04 0.07 0.00 -0.03 0.11 0.10 -0.03 0.02 0.08 4 1 -0.01 0.11 -0.07 -0.01 0.16 -0.03 -0.08 -0.01 -0.10 5 6 0.07 0.07 0.02 0.01 0.00 -0.12 -0.01 0.00 0.03 6 1 0.11 0.08 0.04 0.11 0.04 -0.16 0.02 0.01 0.03 7 6 0.07 -0.01 0.07 0.02 -0.09 -0.08 -0.01 -0.03 0.04 8 1 0.06 -0.10 0.09 -0.07 -0.15 -0.04 0.01 -0.04 0.04 9 6 -0.04 -0.02 -0.01 0.12 -0.05 -0.05 0.01 0.00 -0.01 10 1 -0.11 0.04 0.02 0.19 -0.09 -0.07 0.01 0.07 -0.01 11 1 -0.09 0.01 0.00 0.16 -0.08 -0.07 0.04 -0.05 -0.07 12 6 -0.04 -0.18 -0.13 0.13 0.10 0.07 0.02 0.07 -0.02 13 1 0.05 -0.22 -0.16 0.05 0.24 0.10 0.00 -0.44 -0.05 14 1 0.03 -0.25 -0.18 0.08 0.11 0.03 -0.07 0.34 0.42 15 1 -0.19 -0.23 -0.17 0.26 0.09 0.19 0.13 0.37 -0.47 16 8 0.13 0.13 -0.02 -0.14 -0.02 -0.05 0.03 0.03 0.01 17 8 0.06 -0.10 0.04 -0.14 0.07 0.12 0.02 -0.01 0.00 18 8 0.16 -0.01 0.13 0.14 -0.06 0.04 0.00 -0.06 0.01 19 8 -0.34 0.03 -0.09 -0.09 -0.10 0.01 0.02 -0.01 -0.07 20 1 -0.48 0.22 0.21 -0.18 -0.22 0.50 0.02 -0.10 0.07 7 8 9 A A A Frequencies -- 210.5982 219.7071 254.3157 Red. masses -- 1.3583 1.0553 3.5040 Frc consts -- 0.0355 0.0300 0.1335 IR Inten -- 90.6754 0.9529 14.1031 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.06 0.01 -0.43 0.32 0.05 -0.15 0.14 0.06 2 6 0.03 -0.06 0.00 0.02 -0.03 -0.01 -0.07 0.08 0.05 3 1 0.09 -0.04 -0.02 0.47 0.05 0.32 -0.10 0.05 0.16 4 1 0.03 -0.12 0.00 0.00 -0.44 -0.38 -0.07 0.14 -0.05 5 6 -0.02 -0.01 0.01 0.00 -0.01 0.00 0.05 0.00 0.06 6 1 -0.05 -0.02 0.02 -0.02 -0.02 0.03 0.15 0.03 0.09 7 6 -0.02 0.03 0.01 0.00 0.00 0.01 0.02 -0.04 -0.06 8 1 -0.03 0.00 0.02 -0.01 -0.01 0.01 0.15 0.02 -0.12 9 6 -0.03 0.02 0.01 0.00 0.00 0.00 0.04 -0.04 -0.06 10 1 -0.04 0.03 0.01 0.00 0.00 0.00 0.09 -0.05 -0.07 11 1 -0.04 0.02 0.01 0.00 0.00 -0.01 0.03 -0.04 -0.07 12 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.03 13 1 -0.02 0.05 0.00 0.00 0.09 0.01 -0.01 0.19 0.06 14 1 -0.02 -0.04 -0.06 0.00 -0.05 -0.08 0.06 -0.10 -0.11 15 1 -0.07 -0.04 0.04 -0.02 -0.05 0.08 0.07 -0.11 0.23 16 8 -0.01 -0.03 0.01 0.00 0.03 -0.01 0.13 0.13 0.01 17 8 0.00 0.00 -0.02 -0.01 0.01 0.02 0.09 -0.03 0.02 18 8 0.03 0.02 0.02 0.00 -0.01 0.00 -0.24 0.02 -0.15 19 8 0.04 0.07 -0.09 0.01 0.00 -0.01 -0.05 -0.09 0.07 20 1 -0.01 -0.48 0.83 0.02 0.05 -0.10 -0.03 -0.48 0.50 10 11 12 A A A Frequencies -- 287.0463 290.6660 371.1476 Red. masses -- 2.0479 3.4240 4.3582 Frc consts -- 0.0994 0.1704 0.3537 IR Inten -- 2.3782 2.1594 3.3559 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.11 -0.05 0.40 0.04 0.01 0.20 0.10 0.09 2 6 0.13 0.02 -0.02 0.21 0.00 0.09 0.03 -0.01 0.19 3 1 0.23 0.04 0.03 0.27 0.03 0.04 0.04 -0.02 0.23 4 1 0.13 -0.10 0.04 0.21 -0.10 0.33 0.02 -0.05 0.40 5 6 0.01 0.02 -0.07 -0.02 0.06 0.02 -0.11 -0.03 0.07 6 1 -0.02 0.01 -0.06 -0.02 0.05 0.09 -0.03 -0.02 0.17 7 6 0.01 0.04 -0.04 -0.05 -0.04 -0.02 -0.03 -0.03 0.06 8 1 -0.03 0.15 -0.03 -0.02 -0.12 -0.03 -0.08 -0.02 0.08 9 6 0.00 -0.07 0.16 -0.13 -0.04 -0.06 0.16 0.04 -0.01 10 1 -0.13 -0.34 0.18 -0.09 -0.02 -0.07 0.22 0.17 -0.02 11 1 0.06 0.01 0.42 -0.09 -0.07 -0.08 0.14 -0.02 -0.17 12 6 0.02 -0.07 -0.02 -0.14 0.16 0.06 0.20 -0.11 -0.05 13 1 0.13 -0.40 -0.07 -0.25 0.27 0.10 0.27 -0.14 -0.07 14 1 -0.06 0.09 0.20 -0.25 0.23 0.08 0.31 -0.21 -0.12 15 1 -0.02 0.11 -0.35 0.07 0.20 0.16 0.00 -0.19 -0.06 16 8 -0.03 0.02 -0.06 0.05 0.12 -0.01 -0.10 0.16 -0.02 17 8 -0.04 0.01 -0.01 0.02 -0.04 -0.12 -0.14 -0.04 -0.22 18 8 -0.04 0.06 -0.06 0.06 -0.10 0.01 -0.05 -0.04 0.06 19 8 -0.04 -0.02 0.08 -0.03 -0.12 0.01 0.03 0.04 -0.04 20 1 -0.04 -0.09 0.18 -0.05 0.00 -0.06 0.05 -0.02 -0.05 13 14 15 A A A Frequencies -- 461.8998 493.6964 556.2941 Red. masses -- 4.5343 3.0939 3.9798 Frc consts -- 0.5700 0.4443 0.7256 IR Inten -- 3.6427 4.3004 6.7279 Atom AN X Y Z X Y Z X Y Z 1 1 -0.34 -0.35 0.13 0.12 -0.03 -0.11 -0.06 0.09 0.09 2 6 -0.06 -0.04 -0.06 0.08 0.07 -0.12 -0.10 -0.10 0.16 3 1 0.05 0.05 -0.36 0.21 0.13 -0.28 -0.28 -0.20 0.41 4 1 -0.06 -0.15 -0.36 0.08 -0.09 -0.05 -0.10 0.11 0.17 5 6 -0.01 0.19 0.16 -0.03 0.13 -0.04 -0.02 -0.17 0.00 6 1 0.01 0.19 0.21 -0.07 0.13 -0.14 -0.16 -0.23 0.06 7 6 0.07 0.08 -0.10 -0.04 0.05 0.15 0.04 0.14 -0.04 8 1 0.16 0.11 -0.14 -0.10 0.17 0.16 0.01 0.32 -0.04 9 6 0.02 0.00 -0.01 0.03 0.18 0.08 -0.02 0.20 0.08 10 1 0.01 -0.14 -0.01 0.10 0.51 0.07 -0.04 0.22 0.08 11 1 0.05 0.04 0.11 -0.03 0.06 -0.26 -0.09 0.24 0.07 12 6 0.04 -0.01 0.01 0.03 -0.01 -0.03 -0.05 0.03 0.00 13 1 0.02 -0.04 0.01 0.16 -0.06 -0.06 0.01 -0.06 -0.02 14 1 0.06 0.00 0.04 0.16 -0.13 -0.13 0.07 -0.05 -0.02 15 1 0.04 0.01 -0.01 -0.23 -0.10 -0.06 -0.25 -0.02 -0.06 16 8 -0.09 -0.02 0.26 0.00 -0.05 0.00 0.02 0.03 -0.11 17 8 -0.06 -0.05 -0.16 0.01 0.01 0.04 0.00 0.01 0.02 18 8 0.14 0.04 -0.12 -0.08 -0.13 -0.01 0.17 0.02 -0.13 19 8 -0.04 -0.12 0.05 -0.01 -0.17 -0.01 -0.02 -0.17 0.03 20 1 -0.09 0.02 0.09 0.00 -0.20 -0.01 -0.08 -0.01 0.08 16 17 18 A A A Frequencies -- 660.0166 768.2346 830.7650 Red. masses -- 4.0553 1.3736 2.4866 Frc consts -- 1.0408 0.4776 1.0111 IR Inten -- 14.8188 0.6149 4.9520 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.01 0.05 -0.02 0.03 -0.01 -0.01 -0.29 0.17 2 6 0.06 0.03 -0.04 0.02 0.01 -0.02 -0.07 -0.02 0.10 3 1 -0.15 -0.05 0.07 -0.03 -0.01 0.02 0.18 0.11 -0.23 4 1 0.07 0.29 -0.31 0.02 0.06 -0.06 -0.08 -0.35 0.21 5 6 0.27 -0.08 0.06 0.03 -0.02 0.00 -0.05 0.14 0.09 6 1 0.38 -0.06 0.08 0.06 -0.02 0.03 -0.18 0.15 -0.23 7 6 0.26 -0.04 0.16 0.00 0.00 -0.03 0.10 0.05 0.11 8 1 0.35 0.03 0.12 0.02 -0.15 -0.02 0.30 0.04 0.04 9 6 -0.03 0.02 0.04 0.02 0.11 -0.06 -0.01 -0.05 -0.08 10 1 -0.10 0.29 0.07 -0.31 -0.35 0.01 -0.24 -0.10 -0.02 11 1 -0.15 0.03 -0.08 0.29 0.20 0.46 0.11 -0.04 0.10 12 6 -0.11 0.03 0.01 -0.01 0.03 -0.01 0.04 -0.02 -0.03 13 1 -0.12 0.12 0.02 -0.33 -0.13 0.06 -0.28 0.04 0.06 14 1 -0.21 0.08 -0.01 0.38 -0.11 0.17 0.11 0.02 0.14 15 1 0.01 0.06 0.05 -0.16 -0.10 0.10 0.27 -0.02 0.15 16 8 -0.12 -0.01 -0.06 0.00 0.01 0.02 0.00 -0.06 -0.18 17 8 -0.14 0.00 -0.11 0.00 0.00 -0.01 -0.01 0.02 0.04 18 8 -0.08 0.00 0.00 -0.04 -0.04 0.06 0.00 0.01 -0.02 19 8 0.00 0.00 -0.01 0.01 -0.02 -0.02 0.00 -0.02 0.00 20 1 0.01 -0.06 0.02 0.02 -0.05 -0.04 -0.01 -0.01 0.02 19 20 21 A A A Frequencies -- 912.5570 950.5302 979.8910 Red. masses -- 1.8325 2.2210 2.0456 Frc consts -- 0.8991 1.1823 1.1573 IR Inten -- 0.9636 14.0149 19.0362 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 -0.39 0.32 -0.20 -0.02 0.11 0.19 0.09 -0.14 2 6 0.02 0.00 0.11 0.08 -0.01 0.01 -0.09 -0.01 -0.02 3 1 -0.02 0.04 -0.21 -0.24 -0.12 0.11 0.16 0.05 0.01 4 1 0.02 -0.02 -0.21 0.09 0.35 -0.32 -0.09 -0.29 0.32 5 6 0.09 0.06 0.06 0.04 0.01 0.05 -0.04 0.01 -0.04 6 1 0.19 0.12 -0.08 -0.26 -0.10 0.13 0.03 0.04 -0.08 7 6 -0.08 -0.05 -0.11 -0.07 0.17 -0.04 0.14 0.04 -0.07 8 1 -0.05 -0.21 -0.11 -0.09 0.08 -0.01 0.25 -0.22 -0.08 9 6 0.02 0.04 0.04 -0.08 -0.03 -0.05 0.05 0.04 -0.01 10 1 0.28 -0.09 -0.04 -0.03 -0.09 -0.06 0.25 -0.18 -0.07 11 1 -0.02 0.04 -0.01 -0.28 0.13 0.04 -0.21 0.26 0.16 12 6 -0.04 0.04 0.05 0.11 -0.07 0.00 -0.06 -0.03 0.05 13 1 0.32 -0.10 -0.06 0.12 0.13 0.01 0.26 0.07 -0.04 14 1 -0.03 -0.07 -0.15 -0.16 0.10 0.02 -0.36 0.06 -0.14 15 1 -0.39 0.01 -0.17 0.47 0.07 0.02 -0.03 0.10 -0.14 16 8 0.00 -0.03 -0.10 0.00 -0.01 -0.04 0.00 0.01 0.03 17 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 -0.02 0.03 -0.04 0.01 0.11 -0.06 0.05 0.12 19 8 0.00 0.02 0.00 0.02 -0.08 -0.05 0.02 -0.09 -0.07 20 1 0.01 -0.01 -0.03 0.00 -0.05 -0.04 0.00 -0.03 -0.05 22 23 24 A A A Frequencies -- 1029.0745 1038.0573 1064.2944 Red. masses -- 2.2465 2.3154 2.8260 Frc consts -- 1.4017 1.4700 1.8860 IR Inten -- 3.3842 3.8662 5.9343 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.31 -0.22 -0.04 -0.21 0.13 -0.17 -0.11 0.15 2 6 0.01 0.00 -0.10 -0.04 -0.01 0.07 0.04 -0.03 0.05 3 1 -0.03 -0.06 0.19 0.05 0.04 -0.10 -0.17 -0.08 0.03 4 1 0.02 0.16 0.06 -0.04 -0.22 0.06 0.04 0.15 -0.18 5 6 -0.04 0.02 0.14 0.03 -0.01 -0.13 -0.03 0.04 -0.08 6 1 -0.38 -0.10 0.22 0.31 0.10 -0.22 -0.27 -0.04 -0.08 7 6 0.04 0.05 -0.01 0.03 0.01 -0.06 0.04 0.14 0.00 8 1 0.40 -0.20 -0.13 -0.11 0.01 0.00 -0.14 0.33 0.07 9 6 -0.03 0.01 -0.04 -0.06 0.10 0.01 0.25 -0.07 -0.01 10 1 0.16 -0.19 -0.10 -0.20 0.10 0.05 0.35 -0.11 -0.04 11 1 -0.09 0.11 0.08 -0.36 0.33 0.16 0.29 -0.10 -0.03 12 6 0.02 0.02 0.06 0.07 -0.07 -0.01 -0.19 -0.02 -0.06 13 1 0.31 -0.06 -0.03 0.02 0.16 0.02 -0.37 0.07 -0.01 14 1 -0.02 -0.04 -0.12 -0.19 0.12 0.05 -0.28 0.06 0.02 15 1 -0.18 0.03 -0.12 0.43 0.07 0.03 -0.03 0.01 0.02 16 8 -0.01 -0.03 -0.05 0.01 0.02 0.05 0.01 0.02 0.03 17 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 0.02 -0.16 -0.05 0.00 -0.17 -0.03 -0.02 -0.11 0.02 19 8 -0.03 0.11 0.07 -0.03 0.11 0.07 -0.02 0.05 0.03 20 1 0.04 -0.07 0.01 0.06 -0.10 -0.01 0.04 -0.10 -0.02 25 26 27 A A A Frequencies -- 1114.1052 1149.2626 1163.0809 Red. masses -- 2.6276 2.0045 2.2123 Frc consts -- 1.9216 1.5599 1.7633 IR Inten -- 8.5906 12.1316 15.8350 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.04 -0.06 0.15 0.29 -0.23 0.17 -0.07 -0.06 2 6 0.00 0.15 -0.06 -0.07 -0.11 -0.05 -0.08 0.06 -0.01 3 1 0.30 0.30 -0.41 0.01 -0.16 0.40 0.25 0.17 -0.16 4 1 0.00 -0.13 -0.03 -0.06 0.00 0.34 -0.08 -0.27 0.17 5 6 -0.04 -0.17 0.21 0.11 0.16 0.07 0.10 -0.10 0.03 6 1 0.13 -0.12 0.19 0.40 0.22 0.25 0.20 -0.06 -0.03 7 6 -0.09 -0.02 -0.04 -0.07 -0.01 -0.07 0.01 0.18 -0.07 8 1 -0.08 0.12 -0.05 -0.19 0.11 -0.03 -0.05 0.48 -0.07 9 6 0.10 0.08 0.03 0.05 0.01 0.06 -0.07 -0.12 -0.01 10 1 0.04 0.00 0.05 0.03 0.12 0.07 0.07 0.02 -0.04 11 1 0.01 0.15 0.09 0.00 -0.01 -0.05 -0.01 -0.24 -0.21 12 6 -0.06 -0.09 -0.04 -0.02 -0.02 -0.06 0.03 0.08 0.00 13 1 -0.20 0.19 0.01 -0.24 0.06 0.01 0.00 -0.17 -0.01 14 1 -0.34 0.14 0.07 -0.03 0.05 0.09 0.35 -0.11 -0.01 15 1 0.34 0.05 0.03 0.15 -0.02 0.08 -0.24 -0.06 0.03 16 8 -0.01 -0.01 -0.06 -0.03 -0.05 -0.05 0.00 0.01 0.01 17 8 0.01 0.00 0.01 0.02 0.00 0.01 -0.01 0.00 -0.01 18 8 0.03 0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.06 0.07 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 20 1 -0.02 0.04 0.02 0.01 -0.02 -0.02 0.03 -0.08 -0.03 28 29 30 A A A Frequencies -- 1202.7340 1278.8463 1308.4124 Red. masses -- 2.0318 9.5929 1.5251 Frc consts -- 1.7317 9.2435 1.5383 IR Inten -- 2.2690 15.5685 2.1150 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.02 -0.05 0.06 0.08 -0.06 -0.07 0.05 0.01 2 6 -0.03 -0.02 0.00 -0.01 -0.01 -0.01 0.03 -0.01 0.00 3 1 0.06 0.00 0.05 0.01 0.00 -0.01 -0.06 -0.03 -0.01 4 1 -0.03 -0.05 0.10 0.00 0.01 -0.02 0.02 0.08 -0.04 5 6 0.09 -0.01 -0.02 0.00 0.01 0.01 -0.08 0.03 0.03 6 1 0.34 0.07 0.00 0.12 0.03 0.11 0.05 0.06 0.12 7 6 -0.10 0.05 0.16 -0.08 0.03 0.00 0.07 -0.08 -0.08 8 1 -0.30 0.24 0.23 0.15 -0.32 -0.07 -0.09 0.61 -0.07 9 6 0.01 0.02 -0.17 -0.02 0.02 0.06 0.03 -0.01 -0.05 10 1 -0.03 -0.40 -0.17 0.37 -0.13 -0.04 -0.57 0.28 0.11 11 1 0.23 0.04 0.16 -0.09 0.00 -0.05 0.11 0.00 0.04 12 6 -0.02 -0.04 0.09 0.00 0.00 -0.07 0.00 0.00 0.07 13 1 0.37 0.03 -0.01 -0.19 0.02 -0.01 0.17 0.00 0.02 14 1 -0.26 -0.02 -0.17 0.09 0.04 0.12 -0.12 -0.03 -0.13 15 1 -0.04 0.10 -0.18 0.11 -0.05 0.11 -0.12 0.06 -0.13 16 8 0.01 -0.01 0.01 0.52 -0.14 0.05 0.05 -0.02 -0.01 17 8 -0.02 0.00 -0.01 -0.50 0.13 -0.04 -0.03 0.01 0.00 18 8 0.02 0.01 -0.06 0.01 0.01 -0.02 -0.01 -0.01 0.05 19 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 20 1 -0.03 0.06 0.05 -0.01 0.04 0.01 0.03 -0.06 -0.03 31 32 33 A A A Frequencies -- 1329.1735 1345.5818 1368.7824 Red. masses -- 1.2445 1.1754 1.2866 Frc consts -- 1.2954 1.2539 1.4202 IR Inten -- 3.7013 0.6741 11.8085 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.02 -0.04 0.04 -0.14 0.04 -0.09 -0.01 0.07 2 6 -0.03 -0.02 0.01 -0.04 0.05 0.01 0.02 0.02 0.03 3 1 0.09 0.02 0.00 0.07 0.08 -0.01 -0.09 0.01 -0.10 4 1 -0.03 0.03 0.01 -0.04 -0.16 0.09 0.01 -0.06 -0.04 5 6 0.08 0.00 -0.01 0.07 0.03 -0.04 -0.09 0.00 -0.08 6 1 -0.24 -0.06 -0.25 -0.40 -0.24 0.55 0.44 0.03 0.69 7 6 -0.04 0.04 -0.04 0.04 0.00 -0.01 0.02 0.05 0.01 8 1 0.25 -0.23 -0.15 -0.43 -0.28 0.20 0.25 -0.06 -0.08 9 6 -0.02 0.05 0.02 0.02 -0.02 -0.01 -0.06 0.03 0.02 10 1 -0.27 0.20 0.09 -0.17 0.13 0.04 0.13 -0.04 -0.03 11 1 0.59 -0.35 -0.12 -0.03 0.03 0.03 0.32 -0.21 -0.07 12 6 -0.01 -0.06 0.03 0.00 0.00 0.01 -0.01 -0.02 0.00 13 1 0.13 0.11 0.01 0.01 -0.01 0.01 0.09 0.04 -0.02 14 1 -0.17 0.02 -0.01 -0.02 -0.01 -0.03 0.02 -0.02 0.04 15 1 0.12 0.05 -0.06 -0.05 0.01 -0.03 0.12 0.02 0.02 16 8 0.00 0.01 0.02 0.01 -0.02 -0.01 -0.01 -0.02 -0.02 17 8 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 0.01 18 8 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 -0.01 0.01 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.02 -0.06 -0.04 0.06 -0.15 -0.08 0.02 -0.05 -0.03 34 35 36 A A A Frequencies -- 1397.0935 1404.2825 1417.5252 Red. masses -- 1.1959 1.4166 1.2737 Frc consts -- 1.3753 1.6459 1.5080 IR Inten -- 19.4865 26.0073 10.1032 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.13 -0.04 0.06 -0.08 0.01 -0.36 -0.38 0.19 2 6 0.02 -0.03 0.00 -0.02 0.01 0.00 0.05 0.07 -0.11 3 1 0.01 -0.01 -0.07 0.04 0.02 0.05 -0.22 -0.11 0.43 4 1 0.02 0.12 -0.02 -0.02 -0.04 0.00 0.04 -0.24 0.46 5 6 -0.05 -0.02 0.05 0.05 0.03 -0.02 -0.02 -0.02 0.04 6 1 0.20 0.12 -0.23 -0.36 -0.13 0.06 0.01 0.02 -0.14 7 6 0.05 0.03 0.00 0.01 -0.12 0.01 0.02 0.00 -0.02 8 1 -0.29 -0.21 0.16 0.10 0.56 -0.08 -0.09 -0.01 0.03 9 6 -0.02 -0.01 0.00 -0.08 0.08 0.01 -0.02 0.01 0.00 10 1 0.04 0.01 -0.01 0.40 -0.32 -0.12 0.04 0.01 -0.01 11 1 0.06 -0.05 0.00 0.10 -0.03 -0.02 0.12 -0.07 0.00 12 6 -0.02 0.00 0.00 0.01 -0.02 -0.03 -0.04 -0.01 0.00 13 1 0.07 -0.01 -0.02 -0.02 0.10 -0.01 0.17 0.02 -0.05 14 1 0.08 -0.05 0.01 0.03 0.03 0.10 0.14 -0.08 0.06 15 1 0.08 0.03 0.01 0.08 -0.01 0.01 0.18 0.06 0.03 16 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 8 0.03 0.04 0.00 0.02 0.02 0.03 0.00 0.00 0.00 19 8 -0.05 0.01 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 20 1 0.25 -0.66 -0.39 0.12 -0.32 -0.18 -0.02 0.06 0.04 37 38 39 A A A Frequencies -- 1421.4224 1427.3348 1486.5502 Red. masses -- 1.2548 1.4545 1.0755 Frc consts -- 1.4938 1.7459 1.4003 IR Inten -- 24.5205 16.6559 1.8216 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.18 0.08 0.09 -0.08 0.00 0.00 0.12 -0.03 2 6 0.02 0.03 -0.03 -0.01 0.01 0.01 0.01 0.00 0.01 3 1 -0.11 -0.05 0.17 -0.02 0.00 0.05 -0.15 -0.03 -0.09 4 1 0.01 -0.15 0.14 -0.01 -0.09 -0.07 0.00 -0.15 -0.01 5 6 0.00 -0.01 -0.02 0.03 0.01 -0.04 0.02 0.00 0.00 6 1 0.09 0.00 0.04 -0.02 -0.04 0.10 -0.03 -0.01 -0.03 7 6 -0.07 0.02 0.03 -0.11 -0.01 0.04 -0.02 -0.01 0.00 8 1 0.32 -0.03 -0.12 0.45 0.06 -0.19 0.02 0.04 -0.02 9 6 0.03 -0.02 -0.01 0.10 -0.05 -0.02 -0.04 -0.04 -0.03 10 1 -0.10 0.04 0.03 -0.24 0.11 0.07 0.36 0.55 -0.10 11 1 -0.09 0.04 0.00 -0.30 0.20 0.05 0.22 0.12 0.59 12 6 0.10 0.00 0.01 -0.10 0.03 0.00 0.00 0.01 0.00 13 1 -0.39 -0.01 0.13 0.32 -0.13 -0.11 -0.04 -0.17 0.00 14 1 -0.37 0.19 -0.13 0.30 -0.19 0.02 -0.07 -0.01 -0.12 15 1 -0.39 -0.13 -0.11 0.29 0.10 0.14 0.07 -0.02 0.08 16 8 0.00 0.00 0.00 0.00 0.00 0.01 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 8 0.02 0.02 0.01 0.03 0.02 0.01 0.00 0.00 0.00 19 8 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 20 1 0.12 -0.31 -0.18 0.09 -0.26 -0.15 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1493.9587 1504.8604 1511.1690 Red. masses -- 1.0621 1.0429 1.0449 Frc consts -- 1.3966 1.3915 1.4059 IR Inten -- 4.9702 5.5399 3.1427 Atom AN X Y Z X Y Z X Y Z 1 1 0.43 -0.49 -0.02 0.13 0.05 -0.05 -0.28 -0.08 0.10 2 6 -0.04 0.02 -0.01 0.01 0.01 0.01 -0.01 -0.03 -0.02 3 1 0.28 0.01 0.51 -0.20 -0.05 0.01 0.44 0.12 -0.05 4 1 -0.02 0.18 -0.38 0.00 -0.22 -0.14 0.01 0.46 0.29 5 6 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 6 1 0.11 0.06 0.00 0.01 0.01 -0.03 -0.01 -0.03 0.06 7 6 0.02 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.01 8 1 -0.03 -0.03 0.02 0.01 -0.02 0.00 0.07 0.01 -0.03 9 6 -0.01 -0.01 -0.01 0.00 -0.03 0.00 -0.01 -0.01 0.01 10 1 0.08 0.11 -0.02 0.05 0.07 0.00 0.08 0.06 -0.01 11 1 0.07 0.00 0.11 -0.04 0.02 0.06 -0.02 0.04 0.08 12 6 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 0.00 0.03 13 1 -0.01 -0.01 0.00 -0.17 0.55 0.09 -0.25 -0.03 0.08 14 1 -0.01 0.00 -0.02 0.32 -0.18 0.07 0.11 -0.23 -0.32 15 1 0.00 0.00 0.00 -0.08 0.26 -0.54 0.16 0.22 -0.25 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 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1514.1772 3026.4387 3050.7212 Red. masses -- 1.0619 1.0836 1.0382 Frc consts -- 1.4344 5.8479 5.6928 IR Inten -- 11.4983 22.6702 28.0002 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 -0.04 0.06 -0.02 -0.02 -0.05 0.00 0.00 -0.01 2 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.26 0.07 -0.04 -0.01 0.03 0.01 0.00 0.00 0.00 4 1 0.01 0.27 0.17 0.02 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.01 0.04 0.01 -0.02 0.00 0.00 0.00 0.00 7 6 -0.01 0.01 0.01 -0.03 -0.01 -0.08 0.00 0.00 0.00 8 1 0.05 0.01 -0.02 0.37 0.07 0.91 0.01 0.00 0.02 9 6 0.01 -0.04 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.02 0.18 -0.02 -0.02 0.01 -0.08 -0.01 0.00 -0.04 11 1 -0.02 0.07 0.18 0.01 0.01 0.00 0.00 0.01 0.00 12 6 0.00 -0.02 -0.03 0.00 0.00 0.00 -0.05 0.01 -0.02 13 1 0.28 0.39 -0.06 0.00 0.00 -0.02 0.17 -0.05 0.71 14 1 0.06 0.23 0.54 -0.01 -0.01 0.01 0.21 0.38 -0.19 15 1 -0.31 -0.18 0.04 0.00 0.01 0.01 0.16 -0.40 -0.23 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3062.6158 3077.3806 3111.3982 Red. masses -- 1.0364 1.0610 1.0998 Frc consts -- 5.7276 5.9202 6.2728 IR Inten -- 12.3064 13.0875 2.9589 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.17 -0.54 -0.03 -0.03 -0.09 0.02 0.02 0.05 2 6 -0.01 -0.03 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 3 1 -0.18 0.58 0.12 -0.01 0.04 0.01 -0.01 0.04 0.01 4 1 0.48 -0.03 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.05 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.00 -0.06 0.01 0.00 0.03 0.02 0.00 0.04 9 6 0.01 0.01 0.00 -0.04 -0.05 -0.03 0.01 0.03 -0.05 10 1 -0.01 0.00 -0.04 0.15 -0.03 0.61 0.12 -0.01 0.49 11 1 -0.05 -0.09 0.04 0.33 0.61 -0.30 -0.21 -0.38 0.17 12 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.01 0.06 13 1 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.11 0.03 -0.44 14 1 0.00 0.00 0.00 -0.02 -0.03 0.02 0.20 0.35 -0.16 15 1 0.00 0.01 0.01 0.03 -0.09 -0.05 0.11 -0.28 -0.14 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 8 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 1 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 -- 3118.4509 3128.5095 3139.6322 Red. masses -- 1.0878 1.1012 1.1024 Frc consts -- 6.2328 6.3502 6.4027 IR Inten -- 0.3753 32.0650 14.5563 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.06 -0.19 0.01 0.01 0.03 -0.10 -0.08 -0.28 2 6 -0.01 0.03 0.02 0.00 0.00 0.00 0.00 0.03 0.03 3 1 0.08 -0.25 -0.05 -0.01 0.02 0.00 0.08 -0.26 -0.04 4 1 0.10 0.00 0.01 -0.03 0.00 0.00 -0.02 0.01 0.01 5 6 0.02 -0.07 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 -0.29 0.87 0.16 -0.02 0.06 0.01 0.05 -0.15 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.01 0.02 0.01 0.05 -0.01 0.00 -0.03 9 6 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 -0.02 0.02 10 1 0.00 0.00 0.00 0.13 -0.02 0.51 -0.05 0.00 -0.18 11 1 -0.01 -0.02 0.01 -0.14 -0.26 0.12 0.10 0.18 -0.08 12 6 0.00 0.00 0.01 0.01 -0.04 -0.06 -0.01 -0.08 0.02 13 1 -0.01 0.00 -0.05 0.12 -0.04 0.44 -0.04 0.00 -0.16 14 1 0.02 0.03 -0.01 -0.01 -0.02 -0.01 0.32 0.55 -0.28 15 1 0.02 -0.04 -0.02 -0.21 0.52 0.29 -0.16 0.36 0.22 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 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3142.1455 3153.8869 3834.0992 Red. masses -- 1.1009 1.1021 1.0685 Frc consts -- 6.4038 6.4589 9.2542 IR Inten -- 25.9118 8.4903 41.1448 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.17 0.58 0.07 0.08 0.23 0.00 0.00 0.00 2 6 -0.02 -0.05 -0.05 -0.09 0.03 -0.01 0.00 0.00 0.00 3 1 -0.16 0.50 0.08 0.11 -0.39 -0.08 0.00 0.00 0.00 4 1 0.15 -0.02 -0.01 0.85 -0.03 0.00 0.00 0.00 0.00 5 6 0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 1 -0.09 0.27 0.05 0.05 -0.14 -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 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.00 -0.12 0.01 0.00 0.03 0.00 0.00 0.00 11 1 0.09 0.16 -0.07 -0.02 -0.04 0.02 0.00 0.00 0.00 12 6 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.15 0.25 -0.13 -0.01 -0.02 0.01 0.00 0.00 0.00 15 1 -0.07 0.15 0.09 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 0.06 0.02 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.93 -0.28 -0.22 ------------------- - 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 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 936.833251601.847061963.32466 X 0.99887 -0.03477 -0.03238 Y 0.03457 0.99938 -0.00693 Z 0.03260 0.00580 0.99945 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09245 0.05407 0.04412 Rotational constants (GHZ): 1.92643 1.12666 0.91923 Zero-point vibrational energy 435411.7 (Joules/Mol) 104.06590 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.84 119.70 136.35 174.14 252.19 (Kelvin) 293.00 303.00 316.11 365.90 413.00 418.20 534.00 664.57 710.32 800.38 949.62 1105.32 1195.28 1312.96 1367.60 1409.84 1480.61 1493.53 1531.28 1602.95 1653.53 1673.41 1730.46 1839.97 1882.51 1912.38 1935.99 1969.37 2010.10 2020.45 2039.50 2045.11 2053.61 2138.81 2149.47 2165.16 2174.23 2178.56 4354.36 4389.30 4406.42 4427.66 4476.60 4486.75 4501.22 4517.22 4520.84 4537.73 5516.41 Zero-point correction= 0.165840 (Hartree/Particle) Thermal correction to Energy= 0.176998 Thermal correction to Enthalpy= 0.177942 Thermal correction to Gibbs Free Energy= 0.128263 Sum of electronic and zero-point Energies= -497.696028 Sum of electronic and thermal Energies= -497.684870 Sum of electronic and thermal Enthalpies= -497.683926 Sum of electronic and thermal Free Energies= -497.733605 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.068 38.556 104.558 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.467 Vibrational 109.290 32.594 33.099 Vibration 1 0.596 1.976 4.636 Vibration 2 0.600 1.961 3.814 Vibration 3 0.603 1.953 3.559 Vibration 4 0.609 1.932 3.084 Vibration 5 0.627 1.873 2.378 Vibration 6 0.639 1.835 2.100 Vibration 7 0.643 1.825 2.038 Vibration 8 0.647 1.811 1.962 Vibration 9 0.665 1.756 1.700 Vibration 10 0.684 1.698 1.491 Vibration 11 0.687 1.691 1.470 Vibration 12 0.743 1.531 1.075 Vibration 13 0.820 1.335 0.761 Vibration 14 0.849 1.264 0.674 Vibration 15 0.912 1.126 0.531 Q Log10(Q) Ln(Q) Total Bot 0.100738D-58 -58.996808 -135.845170 Total V=0 0.192279D+18 17.283932 39.797725 Vib (Bot) 0.132863D-72 -72.876595 -167.804561 Vib (Bot) 1 0.377077D+01 0.576430 1.327278 Vib (Bot) 2 0.247409D+01 0.393415 0.905873 Vib (Bot) 3 0.216769D+01 0.335997 0.773661 Vib (Bot) 4 0.168800D+01 0.227372 0.523544 Vib (Bot) 5 0.114770D+01 0.059829 0.137760 Vib (Bot) 6 0.977748D+00 -0.009773 -0.022503 Vib (Bot) 7 0.942879D+00 -0.025544 -0.058817 Vib (Bot) 8 0.900417D+00 -0.045556 -0.104897 Vib (Bot) 9 0.765858D+00 -0.115852 -0.266758 Vib (Bot) 10 0.667279D+00 -0.175692 -0.404547 Vib (Bot) 11 0.657675D+00 -0.181988 -0.419044 Vib (Bot) 12 0.490145D+00 -0.309675 -0.713053 Vib (Bot) 13 0.367657D+00 -0.434557 -1.000605 Vib (Bot) 14 0.334761D+00 -0.475265 -1.094338 Vib (Bot) 15 0.280397D+00 -0.552227 -1.271550 Vib (V=0) 0.253598D+04 3.404145 7.838334 Vib (V=0) 1 0.430377D+01 0.633849 1.459492 Vib (V=0) 2 0.302411D+01 0.480597 1.106616 Vib (V=0) 3 0.272461D+01 0.435304 1.002324 Vib (V=0) 4 0.226049D+01 0.354203 0.815583 Vib (V=0) 5 0.175189D+01 0.243506 0.560692 Vib (V=0) 6 0.159818D+01 0.203625 0.468863 Vib (V=0) 7 0.156725D+01 0.195138 0.449322 Vib (V=0) 8 0.152993D+01 0.184671 0.425221 Vib (V=0) 9 0.141463D+01 0.150641 0.346865 Vib (V=0) 10 0.133382D+01 0.125098 0.288050 Vib (V=0) 11 0.132616D+01 0.122595 0.282286 Vib (V=0) 12 0.120017D+01 0.079244 0.182466 Vib (V=0) 13 0.112062D+01 0.049459 0.113884 Vib (V=0) 14 0.110172D+01 0.042071 0.096871 Vib (V=0) 15 0.107326D+01 0.030703 0.070697 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.614447D+06 5.788484 13.328477 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000002 0.000002203 -0.000002641 2 6 0.000000927 0.000002449 -0.000000296 3 1 0.000000526 0.000003147 0.000002983 4 1 0.000003107 -0.000000977 0.000002217 5 6 -0.000003447 -0.000002295 -0.000008939 6 1 0.000001351 0.000001026 0.000001002 7 6 -0.000002277 -0.000033495 0.000019590 8 1 -0.000001477 0.000005964 -0.000006947 9 6 -0.000003212 0.000005023 0.000004518 10 1 0.000000026 -0.000002536 -0.000000284 11 1 0.000003453 -0.000000230 -0.000003331 12 6 -0.000000837 -0.000000503 -0.000001218 13 1 -0.000000705 0.000001472 -0.000001311 14 1 -0.000001120 -0.000000633 -0.000000154 15 1 -0.000003075 0.000002184 0.000001533 16 8 -0.000016671 0.000009802 0.000000205 17 8 0.000022578 -0.000008739 0.000006429 18 8 0.000000319 0.000013264 -0.000012245 19 8 0.000015387 0.000004852 0.000002532 20 1 -0.000014856 -0.000001978 -0.000003641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033495 RMS 0.000007846 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024595 RMS 0.000004315 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 --- 0.00150 0.00194 0.00282 0.00398 0.00432 Eigenvalues --- 0.00521 0.01114 0.03546 0.03795 0.03876 Eigenvalues --- 0.04098 0.04387 0.04565 0.04572 0.04601 Eigenvalues --- 0.05321 0.05696 0.06699 0.06976 0.07399 Eigenvalues --- 0.10712 0.12275 0.12396 0.13040 0.13993 Eigenvalues --- 0.14672 0.15898 0.16823 0.17540 0.18782 Eigenvalues --- 0.19242 0.19949 0.21607 0.24767 0.26848 Eigenvalues --- 0.28922 0.29710 0.31437 0.31825 0.32550 Eigenvalues --- 0.33558 0.33679 0.33937 0.34240 0.34253 Eigenvalues --- 0.34538 0.34686 0.34883 0.34958 0.35105 Eigenvalues --- 0.35479 0.43925 0.52707 0.53940 Angle between quadratic step and forces= 78.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032554 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05925 0.00000 0.00000 -0.00001 -0.00001 2.05924 R2 2.05901 0.00000 0.00000 0.00000 0.00000 2.05900 R3 2.05575 0.00000 0.00000 -0.00001 -0.00001 2.05574 R4 2.86158 -0.00001 0.00000 -0.00002 -0.00002 2.86156 R5 2.05700 0.00000 0.00000 0.00001 0.00001 2.05700 R6 2.88290 -0.00001 0.00000 -0.00003 -0.00003 2.88288 R7 2.74995 -0.00001 0.00000 -0.00002 -0.00002 2.74992 R8 2.07098 -0.00001 0.00000 -0.00003 -0.00003 2.07095 R9 2.87920 -0.00001 0.00000 -0.00004 -0.00004 2.87916 R10 2.68440 0.00002 0.00000 0.00010 0.00010 2.68450 R11 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R12 2.06082 0.00000 0.00000 -0.00001 -0.00001 2.06081 R13 2.87794 -0.00001 0.00000 -0.00001 -0.00001 2.87793 R14 2.06260 0.00000 0.00000 0.00000 0.00000 2.06260 R15 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R16 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R17 2.45620 -0.00002 0.00000 -0.00005 -0.00005 2.45615 R18 2.69288 0.00000 0.00000 0.00000 0.00000 2.69288 R19 1.81849 -0.00001 0.00000 -0.00003 -0.00003 1.81846 A1 1.89674 0.00000 0.00000 -0.00001 -0.00001 1.89674 A2 1.89197 0.00000 0.00000 -0.00001 -0.00001 1.89196 A3 1.91494 0.00000 0.00000 -0.00006 -0.00006 1.91488 A4 1.89650 0.00000 0.00000 0.00002 0.00002 1.89652 A5 1.94896 0.00000 0.00000 0.00002 0.00002 1.94898 A6 1.91372 0.00000 0.00000 0.00004 0.00004 1.91376 A7 1.92924 0.00000 0.00000 -0.00002 -0.00002 1.92922 A8 1.98897 0.00000 0.00000 -0.00005 -0.00005 1.98892 A9 1.91547 0.00000 0.00000 0.00008 0.00008 1.91556 A10 1.90242 0.00000 0.00000 -0.00001 -0.00001 1.90241 A11 1.85401 0.00000 0.00000 0.00002 0.00002 1.85402 A12 1.86798 0.00000 0.00000 -0.00002 -0.00002 1.86796 A13 1.86783 0.00000 0.00000 0.00003 0.00003 1.86786 A14 2.00545 0.00000 0.00000 0.00003 0.00003 2.00548 A15 1.94007 -0.00001 0.00000 -0.00005 -0.00005 1.94003 A16 1.91422 0.00000 0.00000 0.00006 0.00006 1.91428 A17 1.89366 0.00000 0.00000 -0.00006 -0.00006 1.89360 A18 1.84065 0.00000 0.00000 -0.00001 -0.00001 1.84063 A19 1.89473 0.00000 0.00000 0.00000 0.00000 1.89473 A20 1.88889 0.00000 0.00000 0.00006 0.00006 1.88895 A21 1.96976 0.00000 0.00000 -0.00001 -0.00001 1.96975 A22 1.85928 0.00000 0.00000 -0.00003 -0.00003 1.85925 A23 1.92928 0.00000 0.00000 -0.00001 -0.00001 1.92927 A24 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A25 1.93868 0.00000 0.00000 0.00000 0.00000 1.93868 A26 1.93891 0.00000 0.00000 0.00000 0.00000 1.93891 A27 1.93164 0.00000 0.00000 -0.00001 -0.00001 1.93163 A28 1.88720 0.00000 0.00000 0.00000 0.00000 1.88720 A29 1.88134 0.00000 0.00000 0.00001 0.00001 1.88135 A30 1.88394 0.00000 0.00000 0.00001 0.00001 1.88395 A31 1.95167 -0.00001 0.00000 0.00000 0.00000 1.95167 A32 1.88896 0.00000 0.00000 -0.00002 -0.00002 1.88894 A33 1.76465 0.00001 0.00000 0.00003 0.00003 1.76468 D1 -1.05486 0.00000 0.00000 0.00046 0.00046 -1.05440 D2 1.09463 0.00000 0.00000 0.00040 0.00040 1.09503 D3 -3.09416 0.00000 0.00000 0.00040 0.00040 -3.09376 D4 3.12420 0.00000 0.00000 0.00049 0.00049 3.12469 D5 -1.00949 0.00000 0.00000 0.00043 0.00043 -1.00906 D6 1.08490 0.00000 0.00000 0.00043 0.00043 1.08534 D7 1.02120 0.00000 0.00000 0.00043 0.00043 1.02163 D8 -3.11249 0.00000 0.00000 0.00037 0.00037 -3.11212 D9 -1.01810 0.00000 0.00000 0.00037 0.00037 -1.01772 D10 -0.82707 0.00000 0.00000 0.00021 0.00021 -0.82685 D11 1.30273 0.00000 0.00000 0.00033 0.00033 1.30306 D12 -2.89199 0.00000 0.00000 0.00030 0.00030 -2.89170 D13 1.33695 0.00000 0.00000 0.00015 0.00015 1.33710 D14 -2.81644 0.00000 0.00000 0.00027 0.00027 -2.81617 D15 -0.72798 0.00000 0.00000 0.00023 0.00023 -0.72774 D16 -2.94799 0.00000 0.00000 0.00015 0.00015 -2.94784 D17 -0.81820 0.00000 0.00000 0.00027 0.00027 -0.81792 D18 1.27026 0.00000 0.00000 0.00024 0.00024 1.27050 D19 1.28485 0.00000 0.00000 -0.00060 -0.00060 1.28425 D20 -0.80112 0.00000 0.00000 -0.00064 -0.00064 -0.80175 D21 -2.83171 0.00000 0.00000 -0.00062 -0.00062 -2.83233 D22 1.20492 0.00000 0.00000 0.00013 0.00013 1.20505 D23 -0.80652 0.00000 0.00000 0.00014 0.00014 -0.80638 D24 -2.93323 0.00000 0.00000 0.00011 0.00011 -2.93311 D25 -2.97377 0.00000 0.00000 0.00024 0.00024 -2.97353 D26 1.29798 0.00000 0.00000 0.00025 0.00025 1.29822 D27 -0.82874 0.00000 0.00000 0.00022 0.00022 -0.82852 D28 -0.93786 0.00000 0.00000 0.00019 0.00019 -0.93767 D29 -2.94930 0.00000 0.00000 0.00020 0.00020 -2.94910 D30 1.20718 0.00000 0.00000 0.00017 0.00017 1.20734 D31 1.17658 0.00000 0.00000 0.00007 0.00007 1.17665 D32 -0.87270 0.00000 0.00000 0.00010 0.00010 -0.87260 D33 -2.92254 0.00000 0.00000 0.00006 0.00006 -2.92248 D34 1.04650 0.00000 0.00000 0.00001 0.00001 1.04651 D35 -1.05490 0.00000 0.00000 0.00001 0.00001 -1.05489 D36 3.13569 0.00000 0.00000 0.00001 0.00001 3.13570 D37 -3.11102 0.00000 0.00000 0.00000 0.00000 -3.11103 D38 1.07076 0.00000 0.00000 0.00000 0.00000 1.07076 D39 -1.02184 0.00000 0.00000 0.00000 0.00000 -1.02184 D40 -1.06365 0.00000 0.00000 -0.00005 -0.00005 -1.06370 D41 3.11813 0.00000 0.00000 -0.00005 -0.00005 3.11809 D42 1.02554 0.00000 0.00000 -0.00005 -0.00005 1.02549 D43 1.95511 0.00000 0.00000 -0.00018 -0.00018 1.95492 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001517 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-8.104189D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5143 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0885 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5256 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4552 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0959 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5236 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4205 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0905 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5229 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0915 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0889 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0893 -DE/DX = 0.0 ! ! R17 R(16,17) 1.2998 -DE/DX = 0.0 ! ! R18 R(18,19) 1.425 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9623 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6753 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.402 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.7181 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6615 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.667 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.6483 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.5371 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.9597 -DE/DX = 0.0 ! ! A9 A(2,5,16) 109.7486 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.0006 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.2269 -DE/DX = 0.0 ! ! A12 A(7,5,16) 107.0272 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.0186 -DE/DX = 0.0 ! ! A14 A(5,7,9) 114.904 -DE/DX = 0.0 ! ! A15 A(5,7,18) 111.158 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.6768 -DE/DX = 0.0 ! ! A17 A(8,7,18) 108.499 -DE/DX = 0.0 ! ! A18 A(9,7,18) 105.4613 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.5599 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.2256 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.859 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.5291 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.5397 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.9003 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.0783 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.0912 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.675 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.1283 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.7928 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9415 -DE/DX = 0.0 ! ! A31 A(5,16,17) 111.8225 -DE/DX = 0.0 ! ! A32 A(7,18,19) 108.2293 -DE/DX = 0.0 ! ! A33 A(18,19,20) 101.1071 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -60.4393 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 62.7177 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -177.2823 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 179.0035 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -57.8395 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 62.1605 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 58.5104 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -178.3326 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -58.3326 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -47.3873 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 74.6411 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) -165.6991 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 76.6017 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -161.3699 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -41.7101 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -168.9075 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -46.8791 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) 72.7807 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 73.6165 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -45.9007 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -162.2448 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 69.0369 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -46.21 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -168.0616 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -170.3845 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 74.3685 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -47.4831 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) -53.7354 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) -168.9823 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) 69.1661 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) 67.4128 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) -50.002 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) -167.4494 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 59.9601 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -60.4415 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) 179.6617 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -178.2485 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 61.3498 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -58.547 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -60.9425 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 178.6559 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 58.759 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 00:40:23 2017.